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The dataset generation failed because of a cast error
Error code: DatasetGenerationCastError
Exception: DatasetGenerationCastError
Message: An error occurred while generating the dataset
All the data files must have the same columns, but at some point there are 10 new columns ({'n_atoms', 'mcd_id', 'record_id', 'variant', 'is_first_variant', 'lp_energy_kcal_mol', 'ring_size_rdkit', 'm_type', 'ligprep_matches_catalog', 'n_bonds'}) and 62 missing columns ({'Gap_Size_st_dev', 'RingChiralCenters/N', 'Max_Gap_Size_N', 'Min_Gap_Size', 'LogP', 'Largest Ring Size', 'Mean_Gap_Size_N', 'subSizeDist', 'Ester Bond Count in Largest Ring', 'Mean_Gap_Size', 'n_pdb_instances', 'Max_Gap_Size', 'maxSubSize', 'M_type', 'PeriphHeteroatom/PeriphHA', 'Ring Hetero Ratio', 'SubN/SubHA', 'SUB_SP3/SUB_HA', 'Valid Spiro Rings', 'Min_Gap_Size_N', 'PeriphN/PeriphHA', 'Ring Oxygen Ratio', 'MW', '(PeriphN+1)/(PeriphO+1)', 'MCD_ID', 'Ring N/O Ratio', 'sequence_derived', 'RotB', 'sRot', 'Max_Phase', 'DOU', 'SMILES', 'HBD', 'Molecular Formula', 'InChI Key', 'SubO/SubHA', 'minSubSize', 'FSP3 Ratio', 'Total Peptide Count', 'avgSubSize', 'Unnamed: 5', 'TotalHet_HA', 'SubHeteroatoms/SubHA', 'Peptide Character Index', 'TotalOxygen_HA', 'Non-restricted/N Ratio', 'has_pdb_3d', 'has_ligprep_3d', 'PSA', 'stDevSubSize', 'match_level', 'Gap_Size_st_dev_N', 'Ring Nitrogen Ratio', 'ccd_codes', 'TotalNitrogen_HA', 'N/HA', 'PeriphO/PeriphHA', 'Total Sugar Count', 'HBA', 'n_ligprep_variants', 'Chiral_ChiralRatio_All', 'PeriphCount/N'}).
This happened while the csv dataset builder was generating data using
hf://datasets/StructureCloud/MacrocycleDB/preprocessed/ligprep_summary.csv (at revision 1f156500a2d48f0c42aa0db0b76390bbc9a4560d), ['hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/preprocessed/compounds.csv', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/preprocessed/ligprep_summary.csv', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/preprocessed/pdb_summary.csv', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/All.csv', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/All.csv.headers', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/Biological Activities.csv', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/Biological Activities.csv.headers', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/Cyclic Peptides.csv', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/Cyclic Peptides.csv.headers', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/Enzyme.csv', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/Enzyme.csv.headers', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/Epigenetic.csv', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/Epigenetic.csv.headers', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/FDA-approve_drug.csv', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/FDA-approve_drug.csv.headers', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/GPCR.csv', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/GPCR.csv.headers', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/Ion Channel.csv', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/Ion Channel.csv.headers', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/Kinase.csv', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/Kinase.csv.headers', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/Linker.csv', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/Linker.csv.headers', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/Macrocyclic Polyenes.csv', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/Macrocyclic Polyenes.csv.headers', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/Macrolides.csv', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/Macrolides.csv.headers', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/Nuclear Receptor.csv', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/Nuclear Receptor.csv.headers', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/Other.csv', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/Other.csv.headers', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/PDB.csv', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/PDB.csv.headers', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/Porphyrins.csv', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/Porphyrins.csv.headers', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/SDF.zip', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/SDF.zip.headers', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/Target-All.csv', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/Target-All.csv.headers', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/Target-Other.csv', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/Target-Other.csv.headers', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/Transcription Factor.csv', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/Transcription Factor.csv.headers', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/Transporter.csv', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/Transporter.csv.headers', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/clinical.csv', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/clinical.csv.headers', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle_benchmark/benchmark_index.csv', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/ringer/amino_acids.csv']
Please either edit the data files to have matching columns, or separate them into different configurations (see docs at https://hf.co/docs/hub/datasets-manual-configuration#multiple-configurations)
Traceback: Traceback (most recent call last):
File "/usr/local/lib/python3.14/site-packages/datasets/builder.py", line 1848, in _prepare_split_single
writer.write_table(table)
~~~~~~~~~~~~~~~~~~^^^^^^^
File "/usr/local/lib/python3.14/site-packages/datasets/arrow_writer.py", line 765, in write_table
self._write_table(pa_table, writer_batch_size=writer_batch_size)
~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.14/site-packages/datasets/arrow_writer.py", line 773, in _write_table
pa_table = table_cast(pa_table, self._schema)
File "/usr/local/lib/python3.14/site-packages/datasets/table.py", line 2378, in table_cast
return cast_table_to_schema(table, schema)
File "/usr/local/lib/python3.14/site-packages/datasets/table.py", line 2306, in cast_table_to_schema
raise CastError(
...<3 lines>...
)
datasets.table.CastError: Couldn't cast
record_id: string
mcd_id: string
variant: int64
is_first_variant: bool
n_atoms: int64
n_bonds: int64
lp_energy_kcal_mol: double
ligprep_matches_catalog: bool
m_type: string
ring_size_rdkit: int64
-- schema metadata --
pandas: '{"index_columns": [{"kind": "range", "name": null, "start": 0, "' + 1488
to
{'MCD_ID': Value('string'), 'M_type': Value('string'), 'SMILES': Value('string'), 'InChI Key': Value('string'), 'Molecular Formula': Value('string'), 'Unnamed: 5': Value('float64'), 'Max_Phase': Value('string'), 'MW': Value('float64'), 'LogP': Value('float64'), 'HBA': Value('int64'), 'HBD': Value('int64'), 'RotB': Value('int64'), 'PSA': Value('float64'), 'DOU': Value('int64'), 'Chiral_ChiralRatio_All': Value('float64'), 'FSP3 Ratio': Value('float64'), 'TotalOxygen_HA': Value('float64'), 'TotalNitrogen_HA': Value('float64'), 'TotalHet_HA': Value('float64'), 'Valid Spiro Rings': Value('int64'), 'Total Sugar Count': Value('int64'), 'Largest Ring Size': Value('int64'), 'N/HA': Value('float64'), 'RingChiralCenters/N': Value('float64'), 'Ring Oxygen Ratio': Value('float64'), 'Ring Nitrogen Ratio': Value('float64'), 'Ring Hetero Ratio': Value('float64'), 'Ring N/O Ratio': Value('float64'), 'Ester Bond Count in Largest Ring': Value('int64'), 'Total Peptide Count': Value('int64'), 'Peptide Character Index': Value('float64'), 'Non-restricted/N Ratio': Value('float64'), 'PeriphCount/N': Value('float64'), 'PeriphO/PeriphHA': Value('float64'), 'PeriphN/PeriphHA': Value('float64'), '(PeriphN+1)/(PeriphO+1)': Value('float64'), 'PeriphHeteroatom/PeriphHA': Value('float64'), 'SUB_SP3/SUB_HA': Value('float64'), 'SubO/SubHA': Value('float64'), 'SubN/SubHA': Value('float64'), 'SubHeteroatoms/SubHA': Value('float64'), 'sRot': Value('int64'), 'maxSubSize': Value('int64'), 'minSubSize': Value('int64'), 'avgSubSize': Value('float64'), 'stDevSubSize': Value('float64'), 'subSizeDist': Value('float64'), 'Max_Gap_Size': Value('int64'), 'Min_Gap_Size': Value('int64'), 'Mean_Gap_Size': Value('float64'), 'Gap_Size_st_dev': Value('float64'), 'Max_Gap_Size_N': Value('float64'), 'Min_Gap_Size_N': Value('float64'), 'Mean_Gap_Size_N': Value('float64'), 'Gap_Size_st_dev_N': Value('float64'), 'ccd_codes': Value('string'), 'match_level': Value('int64'), 'has_pdb_3d': Value('bool'), 'n_pdb_instances': Value('int64'), 'has_ligprep_3d': Value('bool'), 'n_ligprep_variants': Value('int64'), 'sequence_derived': Value('string')}
because column names don't match
During handling of the above exception, another exception occurred:
Traceback (most recent call last):
File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 1369, in compute_config_parquet_and_info_response
parquet_operations, partial, estimated_dataset_info = stream_convert_to_parquet(
~~~~~~~~~~~~~~~~~~~~~~~~~^
builder, max_dataset_size_bytes=max_dataset_size_bytes
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
)
^
File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 948, in stream_convert_to_parquet
builder._prepare_split(split_generator=splits_generators[split], file_format="parquet")
~~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.14/site-packages/datasets/builder.py", line 1694, in _prepare_split
for job_id, done, content in self._prepare_split_single(
~~~~~~~~~~~~~~~~~~~~~~~~~~^
gen_kwargs=gen_kwargs, job_id=job_id, **_prepare_split_args
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
):
^
File "/usr/local/lib/python3.14/site-packages/datasets/builder.py", line 1850, in _prepare_split_single
raise DatasetGenerationCastError.from_cast_error(
...<4 lines>...
)
datasets.exceptions.DatasetGenerationCastError: An error occurred while generating the dataset
All the data files must have the same columns, but at some point there are 10 new columns ({'n_atoms', 'mcd_id', 'record_id', 'variant', 'is_first_variant', 'lp_energy_kcal_mol', 'ring_size_rdkit', 'm_type', 'ligprep_matches_catalog', 'n_bonds'}) and 62 missing columns ({'Gap_Size_st_dev', 'RingChiralCenters/N', 'Max_Gap_Size_N', 'Min_Gap_Size', 'LogP', 'Largest Ring Size', 'Mean_Gap_Size_N', 'subSizeDist', 'Ester Bond Count in Largest Ring', 'Mean_Gap_Size', 'n_pdb_instances', 'Max_Gap_Size', 'maxSubSize', 'M_type', 'PeriphHeteroatom/PeriphHA', 'Ring Hetero Ratio', 'SubN/SubHA', 'SUB_SP3/SUB_HA', 'Valid Spiro Rings', 'Min_Gap_Size_N', 'PeriphN/PeriphHA', 'Ring Oxygen Ratio', 'MW', '(PeriphN+1)/(PeriphO+1)', 'MCD_ID', 'Ring N/O Ratio', 'sequence_derived', 'RotB', 'sRot', 'Max_Phase', 'DOU', 'SMILES', 'HBD', 'Molecular Formula', 'InChI Key', 'SubO/SubHA', 'minSubSize', 'FSP3 Ratio', 'Total Peptide Count', 'avgSubSize', 'Unnamed: 5', 'TotalHet_HA', 'SubHeteroatoms/SubHA', 'Peptide Character Index', 'TotalOxygen_HA', 'Non-restricted/N Ratio', 'has_pdb_3d', 'has_ligprep_3d', 'PSA', 'stDevSubSize', 'match_level', 'Gap_Size_st_dev_N', 'Ring Nitrogen Ratio', 'ccd_codes', 'TotalNitrogen_HA', 'N/HA', 'PeriphO/PeriphHA', 'Total Sugar Count', 'HBA', 'n_ligprep_variants', 'Chiral_ChiralRatio_All', 'PeriphCount/N'}).
This happened while the csv dataset builder was generating data using
hf://datasets/StructureCloud/MacrocycleDB/preprocessed/ligprep_summary.csv (at revision 1f156500a2d48f0c42aa0db0b76390bbc9a4560d), ['hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/preprocessed/compounds.csv', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/preprocessed/ligprep_summary.csv', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/preprocessed/pdb_summary.csv', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/All.csv', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/All.csv.headers', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/Biological Activities.csv', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/Biological Activities.csv.headers', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/Cyclic Peptides.csv', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/Cyclic Peptides.csv.headers', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/Enzyme.csv', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/Enzyme.csv.headers', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/Epigenetic.csv', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/Epigenetic.csv.headers', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/FDA-approve_drug.csv', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/FDA-approve_drug.csv.headers', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/GPCR.csv', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/GPCR.csv.headers', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/Ion Channel.csv', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/Ion Channel.csv.headers', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/Kinase.csv', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/Kinase.csv.headers', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/Linker.csv', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/Linker.csv.headers', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/Macrocyclic Polyenes.csv', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/Macrocyclic Polyenes.csv.headers', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/Macrolides.csv', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/Macrolides.csv.headers', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/Nuclear Receptor.csv', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/Nuclear Receptor.csv.headers', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/Other.csv', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/Other.csv.headers', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/PDB.csv', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/PDB.csv.headers', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/Porphyrins.csv', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/Porphyrins.csv.headers', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/SDF.zip', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/SDF.zip.headers', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/Target-All.csv', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/Target-All.csv.headers', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/Target-Other.csv', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/Target-Other.csv.headers', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/Transcription Factor.csv', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/Transcription Factor.csv.headers', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/Transporter.csv', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/Transporter.csv.headers', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/clinical.csv', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle-db/clinical.csv.headers', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/macrocycle_benchmark/benchmark_index.csv', 'hf://datasets/StructureCloud/MacrocycleDB@1f156500a2d48f0c42aa0db0b76390bbc9a4560d/raw/ringer/amino_acids.csv']
Please either edit the data files to have matching columns, or separate them into different configurations (see docs at https://hf.co/docs/hub/datasets-manual-configuration#multiple-configurations)Need help to make the dataset viewer work? Make sure to review how to configure the dataset viewer, and open a discussion for direct support.
MCD_ID string | M_type string | SMILES string | InChI Key string | Molecular Formula string | Unnamed: 5 null | Max_Phase string | MW float64 | LogP float64 | HBA int64 | HBD int64 | RotB int64 | PSA float64 | DOU int64 | Chiral_ChiralRatio_All float64 | FSP3 Ratio float64 | TotalOxygen_HA float64 | TotalNitrogen_HA float64 | TotalHet_HA float64 | Valid Spiro Rings int64 | Total Sugar Count int64 | Largest Ring Size int64 | N/HA float64 | RingChiralCenters/N float64 | Ring Oxygen Ratio float64 | Ring Nitrogen Ratio float64 | Ring Hetero Ratio float64 | Ring N/O Ratio float64 | Ester Bond Count in Largest Ring int64 | Total Peptide Count int64 | Peptide Character Index float64 | Non-restricted/N Ratio float64 | PeriphCount/N float64 | PeriphO/PeriphHA float64 | PeriphN/PeriphHA float64 | (PeriphN+1)/(PeriphO+1) float64 | PeriphHeteroatom/PeriphHA float64 | SUB_SP3/SUB_HA float64 | SubO/SubHA float64 | SubN/SubHA float64 | SubHeteroatoms/SubHA float64 | sRot int64 | maxSubSize int64 | minSubSize int64 | avgSubSize float64 | stDevSubSize float64 | subSizeDist float64 | Max_Gap_Size int64 | Min_Gap_Size int64 | Mean_Gap_Size float64 | Gap_Size_st_dev float64 | Max_Gap_Size_N float64 | Min_Gap_Size_N float64 | Mean_Gap_Size_N float64 | Gap_Size_st_dev_N float64 | ccd_codes null | match_level int64 | has_pdb_3d bool | n_pdb_instances int64 | has_ligprep_3d bool | n_ligprep_variants int64 | sequence_derived null |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
MCD00001 | Synthetic Macrocycle | CN1Cc2cc(ccc2S(=O)(=O)C2CC2)NC(=O)OCCc2cccc(c2)C(Nc2ccc3c(N)nccc3c2)C1=O | UCRGDFCSSTYSRG-UHFFFAOYSA-N | C31H31N5O5S | null | Preclinical | 585.686 | 4.6695 | 8 | 3 | 4 | 143.72 | 21 | 0.02381 | 0.258065 | 0.119048 | 0.119048 | 0.261905 | 0 | 0 | 15 | 0.357143 | 0.066667 | 0.066667 | 0.133333 | 0.2 | 1.5 | 0 | 2 | 0.4 | 0.6 | 0.2 | 0.666667 | 0 | 0.333333 | 0.666667 | 0.166667 | 0.083333 | 0.125 | 0.25 | 1 | 12 | 3 | 8 | 3.741657 | 0.467707 | 3 | 1 | 1.4 | 0.8 | 0.2 | 0.066667 | 0.093333 | 0.053333 | null | -1 | false | 0 | true | 2 | null |
MCD00002 | Synthetic Macrocycle | CN1Cc2cc(ccc2S(=O)(=O)C2CC2)NC(=O)CCc2cccc(c2)C(Nc2ccc3c(N)nccc3c2)C1=O | LGIRRDHRFMYVGC-UHFFFAOYSA-N | C31H31N5O4S | null | Preclinical | 569.687 | 4.4496 | 7 | 3 | 4 | 134.49 | 21 | 0.02439 | 0.258065 | 0.097561 | 0.121951 | 0.243902 | 0 | 0 | 14 | 0.341463 | 0.071429 | 0 | 0.142857 | 0.142857 | 3 | 0 | 2 | 0.428571 | 0.571429 | 0.214286 | 0.666667 | 0 | 0.333333 | 0.666667 | 0.166667 | 0.083333 | 0.125 | 0.25 | 1 | 12 | 3 | 8 | 3.741657 | 0.467707 | 2 | 1 | 1.2 | 0.4 | 0.142857 | 0.071429 | 0.085714 | 0.028571 | null | -1 | false | 0 | true | 2 | null |
MCD00003 | Synthetic Macrocycle | Cn1c2cnc1OCC/C=C\CCCCOc1ccccc1-2 | AGLKQNJMUAORON-HYXAFXHYSA-N | C18H22N2O2 | null | Preclinical | 298.386 | 3.9749 | 4 | 0 | 0 | 36.28 | 9 | 0 | 0.388889 | 0.090909 | 0.090909 | 0.181818 | 0 | 0 | 15 | 0.681818 | 0 | 0.133333 | 0.066667 | 0.2 | 0.666667 | 0 | 0 | 0 | 0.733333 | 0.066667 | 0 | 0 | 1 | 0 | 0 | 0 | 0.166667 | 0.166667 | 1 | 4 | 2 | 3 | 1 | 0.333333 | 10 | 10 | 10 | 0 | 0.666667 | 0.666667 | 0.666667 | 0 | null | -1 | false | 0 | true | 1 | null |
MCD00004 | Synthetic Macrocycle | c1cc2cc(c1)-c1cnc3ccc(nn13)NCCCCCO2 | SUUOJCKRZPQUHP-UHFFFAOYSA-N | C17H18N4O | null | Preclinical | 294.358 | 3.3709 | 5 | 1 | 0 | 51.45 | 11 | 0 | 0.294118 | 0.045455 | 0.181818 | 0.227273 | 0 | 0 | 14 | 0.636364 | 0 | 0.071429 | 0.214286 | 0.285714 | 2 | 0 | 0 | 0 | 0.642857 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0.125 | 0.125 | 0 | 5 | 3 | 4 | 1 | 0.25 | 7 | 1 | 3 | 2.828427 | 0.5 | 0.071429 | 0.214286 | 0.202031 | null | -1 | false | 0 | true | 2 | null |
MCD00005 | Synthetic Macrocycle | Nc1cc2ccc1Oc1cc(cc(Br)c1O)CCNC(=O)CC2 | FRZBSKDYTIMNOE-UHFFFAOYSA-N | C17H17BrN2O3 | null | Preclinical | 377.238 | 3.1341 | 4 | 3 | 0 | 84.58 | 11 | 0 | 0.235294 | 0.130435 | 0.086957 | 0.26087 | 0 | 0 | 14 | 0.608696 | 0 | 0.071429 | 0.071429 | 0.142857 | 1 | 0 | 1 | 0.214286 | -0.071429 | 0.071429 | 1 | 0 | 0.5 | 1 | 0 | 0.125 | 0.125 | 0.375 | 0 | 5 | 3 | 4 | 1 | 0.25 | 3 | 1 | 1.8 | 0.748331 | 0.214286 | 0.071429 | 0.128571 | 0.053452 | null | -1 | false | 0 | true | 2 | null |
MCD00006 | Synthetic Macrocycle | O=C1CCc2ccc(c(Br)c2)Oc2cc(cc(Br)c2O)CCN1 | JGORQZKQHPVGIP-UHFFFAOYSA-N | C17H15Br2NO3 | null | Preclinical | 441.119 | 4.3144 | 3 | 2 | 0 | 58.56 | 11 | 0 | 0.235294 | 0.130435 | 0.043478 | 0.26087 | 0 | 0 | 14 | 0.608696 | 0 | 0.071429 | 0.071429 | 0.142857 | 1 | 0 | 1 | 0.214286 | -0.071429 | 0.071429 | 1 | 0 | 0.5 | 1 | 0 | 0.125 | 0 | 0.375 | 0 | 5 | 3 | 4 | 1 | 0.25 | 3 | 1 | 1.8 | 0.748331 | 0.214286 | 0.071429 | 0.128571 | 0.053452 | null | -1 | false | 0 | true | 2 | null |
MCD00007 | Synthetic Macrocycle | O=C1CCc2ccc(c(I)c2)Oc2cc(cc(Br)c2O)CCN1 | BSGKEDZPZSXTTA-UHFFFAOYSA-N | C17H15BrINO3 | null | Preclinical | 488.119 | 4.1565 | 3 | 2 | 0 | 58.56 | 11 | 0 | 0.235294 | 0.130435 | 0.043478 | 0.26087 | 0 | 0 | 14 | 0.608696 | 0 | 0.071429 | 0.071429 | 0.142857 | 1 | 0 | 1 | 0.214286 | -0.071429 | 0.071429 | 1 | 0 | 0.5 | 1 | 0 | 0.125 | 0 | 0.375 | 0 | 5 | 3 | 4 | 1 | 0.25 | 3 | 1 | 1.8 | 0.748331 | 0.214286 | 0.071429 | 0.128571 | 0.053452 | null | -1 | false | 0 | true | 2 | null |
MCD00008 | Synthetic Macrocycle | O=C1N[C@H](C(=O)O)Cc2cn(cn2)C/C=C/Cc2ccc(Cl)c1c2 | CRJZTXVLJWNQDW-YLSAJCSVSA-N | C17H16ClN3O3 | null | Preclinical | 345.786 | 2.0745 | 4 | 2 | 1 | 84.22 | 11 | 0.041667 | 0.235294 | 0.125 | 0.125 | 0.291667 | 0 | 0 | 14 | 0.583333 | 0.071429 | 0 | 0.142857 | 0.142857 | 3 | 0 | 1 | 0.214286 | 0.571429 | 0.071429 | 1 | 0 | 0.5 | 1 | 0 | 0.222222 | 0.111111 | 0.444444 | 0 | 4 | 2 | 3 | 0.816497 | 0.272166 | 4 | 1 | 1.6 | 1.2 | 0.285714 | 0.071429 | 0.114286 | 0.085714 | null | -1 | false | 0 | true | 2 | null |
MCD00009 | Synthetic Macrocycle | O=C1NCCCOc2ccc3[nH]nc(c3c2)-c2csc(n2)CCO1 | IEZBIABXRLNQRW-UHFFFAOYSA-N | C16H16N4O3S | null | Preclinical | 344.396 | 2.7376 | 6 | 2 | 0 | 89.13 | 11 | 0 | 0.3125 | 0.125 | 0.166667 | 0.333333 | 0 | 0 | 16 | 0.666667 | 0 | 0.125 | 0.125 | 0.25 | 1 | 0 | 1 | 0.1875 | 0.625 | 0.0625 | 1 | 0 | 0.5 | 1 | 0 | 0 | 0.285714 | 0.428571 | 0 | 5 | 2 | 3.5 | 1.5 | 0.428571 | 5 | 1 | 2.5 | 1.658312 | 0.3125 | 0.0625 | 0.15625 | 0.103645 | null | -1 | false | 0 | true | 2 | null |
MCD00010 | Synthetic Macrocycle | c1cc2c(cn1)Oc1ccc3cc1N2CCCCNCCCCO3 | KTIXBVOWNFOPEM-UHFFFAOYSA-N | C19H23N3O2 | null | Preclinical | 325.412 | 3.8678 | 5 | 1 | 0 | 46.62 | 10 | 0 | 0.421053 | 0.083333 | 0.125 | 0.208333 | 0 | 0 | 14 | 0.583333 | 0 | 0.071429 | 0.142857 | 0.214286 | 1.5 | 0 | 0 | 0 | 0.785714 | 0 | 0 | 0 | 1 | 0 | 0 | 0.1 | 0.1 | 0.2 | 0 | 10 | 10 | 10 | 0 | 0 | 10 | 1 | 5.5 | 4.5 | 0.714286 | 0.071429 | 0.392857 | 0.321429 | null | -1 | false | 0 | true | 1 | null |
MCD00011 | Synthetic Macrocycle | c1cc2c(cn1)Oc1ccc3cc1N2CCCNCCOCCO3 | AUGDQFMAHYTENJ-UHFFFAOYSA-N | C18H21N3O3 | null | Preclinical | 327.384 | 2.7141 | 6 | 1 | 0 | 55.85 | 10 | 0 | 0.388889 | 0.125 | 0.125 | 0.25 | 0 | 0 | 14 | 0.583333 | 0 | 0.142857 | 0.142857 | 0.285714 | 1 | 0 | 0 | 0 | 0.785714 | 0 | 0 | 0 | 1 | 0 | 0 | 0.1 | 0.1 | 0.2 | 0 | 10 | 10 | 10 | 0 | 0 | 10 | 1 | 5.5 | 4.5 | 0.714286 | 0.071429 | 0.392857 | 0.321429 | null | -1 | false | 0 | true | 1 | null |
MCD00012 | Synthetic Macrocycle | c1cc2c(cn1)Oc1ccc3cc1N2CCOCCNCCCO3 | WSQVLTAFLRLYCM-UHFFFAOYSA-N | C18H21N3O3 | null | Preclinical | 327.384 | 2.7141 | 6 | 1 | 0 | 55.85 | 10 | 0 | 0.388889 | 0.125 | 0.125 | 0.25 | 0 | 0 | 14 | 0.583333 | 0 | 0.142857 | 0.142857 | 0.285714 | 1 | 0 | 0 | 0 | 0.785714 | 0 | 0 | 0 | 1 | 0 | 0 | 0.1 | 0.1 | 0.2 | 0 | 10 | 10 | 10 | 0 | 0 | 10 | 1 | 5.5 | 4.5 | 0.714286 | 0.071429 | 0.392857 | 0.321429 | null | -1 | false | 0 | true | 2 | null |
MCD00013 | Synthetic Macrocycle | C[C@H]1CNCc2cnn3ccc(nc23)N(C)Cc2cc(F)ccc2O1 | FQKVVJWHVBASHR-LBPRGKRZSA-N | C18H20FN5O | null | Preclinical | 341.39 | 2.3753 | 6 | 1 | 0 | 54.69 | 11 | 0.04 | 0.333333 | 0.04 | 0.2 | 0.28 | 0 | 0 | 13 | 0.52 | 0.076923 | 0.076923 | 0.230769 | 0.307692 | 2 | 0 | 0 | 0 | 0.692308 | 0.153846 | 0 | 0 | 1 | 0 | 0 | 0 | 0.2 | 0.3 | 2 | 5 | 5 | 5 | 0 | 0 | 3 | 1 | 1.5 | 0.866025 | 0.230769 | 0.076923 | 0.115385 | 0.066617 | null | -1 | false | 0 | true | 2 | null |
MCD00014 | Synthetic Macrocycle | c1cc2c(cn1)Oc1ccc3cc1N2CCCCNCCCCCO3 | JKNXNNVHPARBBS-UHFFFAOYSA-N | C20H25N3O2 | null | Preclinical | 339.439 | 4.2579 | 5 | 1 | 0 | 46.62 | 10 | 0 | 0.45 | 0.08 | 0.12 | 0.2 | 0 | 0 | 15 | 0.6 | 0 | 0.066667 | 0.133333 | 0.2 | 1.5 | 0 | 0 | 0 | 0.8 | 0 | 0 | 0 | 1 | 0 | 0 | 0.1 | 0.1 | 0.2 | 0 | 10 | 10 | 10 | 0 | 0 | 11 | 1 | 6 | 5 | 0.733333 | 0.066667 | 0.4 | 0.333333 | null | -1 | false | 0 | true | 1 | null |
MCD00015 | Synthetic Macrocycle | c1cc2c(cn1)Oc1ccc3cc1N2CCCCCNCCCCO3 | WPWQBZJQMAGPBQ-UHFFFAOYSA-N | C20H25N3O2 | null | Preclinical | 339.439 | 4.2579 | 5 | 1 | 0 | 46.62 | 10 | 0 | 0.45 | 0.08 | 0.12 | 0.2 | 0 | 0 | 15 | 0.6 | 0 | 0.066667 | 0.133333 | 0.2 | 1.5 | 0 | 0 | 0 | 0.8 | 0 | 0 | 0 | 1 | 0 | 0 | 0.1 | 0.1 | 0.2 | 0 | 10 | 10 | 10 | 0 | 0 | 11 | 1 | 6 | 5 | 0.733333 | 0.066667 | 0.4 | 0.333333 | null | -1 | false | 0 | true | 1 | null |
MCD00016 | Synthetic Macrocycle | c1cc2c(cn1)Oc1ccc3cc1N2CCCCNCCOCCO3 | JGBRDJCVMLCISF-UHFFFAOYSA-N | C19H23N3O3 | null | Preclinical | 341.411 | 3.1042 | 6 | 1 | 0 | 55.85 | 10 | 0 | 0.421053 | 0.12 | 0.12 | 0.24 | 0 | 0 | 15 | 0.6 | 0 | 0.133333 | 0.133333 | 0.266667 | 1 | 0 | 0 | 0 | 0.8 | 0 | 0 | 0 | 1 | 0 | 0 | 0.1 | 0.1 | 0.2 | 0 | 10 | 10 | 10 | 0 | 0 | 11 | 1 | 6 | 5 | 0.733333 | 0.066667 | 0.4 | 0.333333 | null | -1 | false | 0 | true | 1 | null |
MCD00017 | Synthetic Macrocycle | c1cc2c(cn1)Oc1ccc3cc1N2CCOCCNCCCCO3 | OIKQPRJPUOQFOZ-UHFFFAOYSA-N | C19H23N3O3 | null | Preclinical | 341.411 | 3.1042 | 6 | 1 | 0 | 55.85 | 10 | 0 | 0.421053 | 0.12 | 0.12 | 0.24 | 0 | 0 | 15 | 0.6 | 0 | 0.133333 | 0.133333 | 0.266667 | 1 | 0 | 0 | 0 | 0.8 | 0 | 0 | 0 | 1 | 0 | 0 | 0.1 | 0.1 | 0.2 | 0 | 10 | 10 | 10 | 0 | 0 | 11 | 1 | 6 | 5 | 0.733333 | 0.066667 | 0.4 | 0.333333 | null | -1 | false | 0 | true | 2 | null |
MCD00018 | Synthetic Macrocycle | O=C1N[C@H](C(=O)O)Cn2cc(nn2)C/C=C/COc2ccc(Cl)c1c2 | PIRIIWBJGLBSQS-YUKKFKLSSA-N | C16H15ClN4O4 | null | Preclinical | 362.773 | 1.3058 | 6 | 2 | 1 | 106.34 | 11 | 0.04 | 0.25 | 0.16 | 0.16 | 0.36 | 0 | 0 | 15 | 0.6 | 0.066667 | 0.066667 | 0.133333 | 0.2 | 1.5 | 0 | 1 | 0.2 | 0.6 | 0.066667 | 1 | 0 | 0.5 | 1 | 0 | 0.222222 | 0.222222 | 0.555556 | 0 | 4 | 2 | 3 | 0.816497 | 0.272166 | 5 | 1 | 1.8 | 1.6 | 0.333333 | 0.066667 | 0.12 | 0.106667 | null | -1 | false | 0 | true | 1 | null |
MCD00019 | Synthetic Macrocycle | O=C1N[C@H](C(=O)O)Cn2cc(nn2)CCCCOc2ccc(Cl)c1c2 | BZQOVKWCZOREGY-AWEZNQCLSA-N | C16H17ClN4O4 | null | Preclinical | 364.789 | 1.5298 | 6 | 2 | 1 | 106.34 | 10 | 0.04 | 0.375 | 0.16 | 0.16 | 0.36 | 0 | 0 | 15 | 0.6 | 0.066667 | 0.066667 | 0.133333 | 0.2 | 1.5 | 0 | 1 | 0.2 | 0.666667 | 0.066667 | 1 | 0 | 0.5 | 1 | 0 | 0.222222 | 0.222222 | 0.555556 | 0 | 4 | 2 | 3 | 0.816497 | 0.272166 | 5 | 1 | 1.8 | 1.6 | 0.333333 | 0.066667 | 0.12 | 0.106667 | null | -1 | false | 0 | true | 1 | null |
MCD00020 | Synthetic Macrocycle | O=C1N[C@H](C(=O)O)Cc2cn(nn2)C/C=C/COc2ccc(Cl)c1c2 | FCYAEWBZIOBHAX-YUKKFKLSSA-N | C16H15ClN4O4 | null | Preclinical | 362.773 | 1.3058 | 6 | 2 | 1 | 106.34 | 11 | 0.04 | 0.25 | 0.16 | 0.16 | 0.36 | 0 | 0 | 15 | 0.6 | 0.066667 | 0.066667 | 0.133333 | 0.2 | 1.5 | 0 | 1 | 0.2 | 0.6 | 0.066667 | 1 | 0 | 0.5 | 1 | 0 | 0.222222 | 0.222222 | 0.555556 | 0 | 4 | 2 | 3 | 0.816497 | 0.272166 | 5 | 1 | 1.8 | 1.6 | 0.333333 | 0.066667 | 0.12 | 0.106667 | null | -1 | false | 0 | true | 1 | null |
MCD00021 | Synthetic Macrocycle | O=C1N[C@H](C(=O)O)Cc2cn(nn2)CCCCOc2ccc(Cl)c1c2 | DVUDJTXPOUYIBT-AWEZNQCLSA-N | C16H17ClN4O4 | null | Preclinical | 364.789 | 1.5298 | 6 | 2 | 1 | 106.34 | 10 | 0.04 | 0.375 | 0.16 | 0.16 | 0.36 | 0 | 0 | 15 | 0.6 | 0.066667 | 0.066667 | 0.133333 | 0.2 | 1.5 | 0 | 1 | 0.2 | 0.666667 | 0.066667 | 1 | 0 | 0.5 | 1 | 0 | 0.222222 | 0.222222 | 0.555556 | 0 | 4 | 2 | 3 | 0.816497 | 0.272166 | 5 | 1 | 1.8 | 1.6 | 0.333333 | 0.066667 | 0.12 | 0.106667 | null | -1 | false | 0 | true | 1 | null |
MCD00022 | Synthetic Macrocycle | O=C1N[C@H](C(=O)O)Cc2cn(cn2)C/C=C/COc2ccc(Cl)c1n2 | CRKRBHBMNNGEOT-ISUDXETCSA-N | C16H15ClN4O4 | null | Preclinical | 362.773 | 1.3058 | 6 | 2 | 1 | 106.34 | 11 | 0.04 | 0.25 | 0.16 | 0.16 | 0.36 | 0 | 0 | 15 | 0.6 | 0.066667 | 0.066667 | 0.2 | 0.266667 | 2 | 0 | 1 | 0.2 | 0.6 | 0.066667 | 1 | 0 | 0.5 | 1 | 0 | 0.222222 | 0.111111 | 0.444444 | 0 | 4 | 2 | 3 | 0.816497 | 0.272166 | 5 | 1 | 1.8 | 1.6 | 0.333333 | 0.066667 | 0.12 | 0.106667 | null | -1 | false | 0 | true | 2 | null |
MCD00023 | Synthetic Macrocycle | O=C1CCc2ccc(c([N+](=O)[O-])c2)Oc2cc(cc(Br)c2O)CCN1 | QXKBFCFPQCDZHM-UHFFFAOYSA-N | C17H15BrN2O5 | null | Preclinical | 407.22 | 3.4601 | 5 | 2 | 1 | 101.7 | 12 | 0 | 0.235294 | 0.2 | 0.08 | 0.32 | 0 | 0 | 14 | 0.56 | 0 | 0.071429 | 0.071429 | 0.142857 | 1 | 0 | 1 | 0.214286 | -0.071429 | 0.071429 | 1 | 0 | 0.5 | 1 | 0 | 0.3 | 0.1 | 0.5 | 0 | 5 | 5 | 5 | 0 | 0 | 3 | 1 | 1.8 | 0.748331 | 0.214286 | 0.071429 | 0.128571 | 0.053452 | null | -1 | false | 0 | true | 2 | null |
MCD00024 | Synthetic Macrocycle | O=C1N[C@H](C(=O)O)Cc2cn(cn2)C/C=C/COc2ccc1c(Cl)c2 | MXVNNRPZXJVWDK-YLSAJCSVSA-N | C17H16ClN3O4 | null | Preclinical | 361.785 | 1.9108 | 5 | 2 | 1 | 93.45 | 12 | 0.04 | 0.235294 | 0.16 | 0.12 | 0.32 | 0 | 0 | 16 | 0.64 | 0.0625 | 0.0625 | 0.125 | 0.1875 | 1.5 | 0 | 1 | 0.1875 | -0.0625 | 0.0625 | 1 | 0 | 0.5 | 1 | 0 | 0.25 | 0.125 | 0.5 | 0 | 3 | 2 | 2.666667 | 0.471405 | 0.176777 | 5 | 1 | 2 | 1.549193 | 0.3125 | 0.0625 | 0.125 | 0.096825 | null | -1 | false | 0 | true | 2 | null |
MCD00025 | Synthetic Macrocycle | O=C1N[C@H](C(=O)O)Cc2cn(cn2)C/C=C/COc2ccc(Cl)c1c2 | XXVHVXVVXGOJQZ-YLSAJCSVSA-N | C17H16ClN3O4 | null | Preclinical | 361.785 | 1.9108 | 5 | 2 | 1 | 93.45 | 11 | 0.04 | 0.235294 | 0.16 | 0.12 | 0.32 | 0 | 0 | 15 | 0.6 | 0.066667 | 0.066667 | 0.133333 | 0.2 | 1.5 | 0 | 1 | 0.2 | 0.6 | 0.066667 | 1 | 0 | 0.5 | 1 | 0 | 0.222222 | 0.111111 | 0.444444 | 0 | 4 | 2 | 3 | 0.816497 | 0.272166 | 5 | 1 | 1.8 | 1.6 | 0.333333 | 0.066667 | 0.12 | 0.106667 | null | -1 | false | 0 | true | 2 | null |
MCD00026 | Synthetic Macrocycle | O=C1N[C@@H](C(=O)O)Cc2cn(cn2)C/C=C/COc2ccc(Cl)c1c2 | XXVHVXVVXGOJQZ-BGTMTDRBSA-N | C17H16ClN3O4 | null | Preclinical | 361.785 | 1.9108 | 5 | 2 | 1 | 93.45 | 11 | 0.04 | 0.235294 | 0.16 | 0.12 | 0.32 | 0 | 0 | 15 | 0.6 | 0.066667 | 0.066667 | 0.133333 | 0.2 | 1.5 | 0 | 1 | 0.2 | 0.6 | 0.066667 | 1 | 0 | 0.5 | 1 | 0 | 0.222222 | 0.111111 | 0.444444 | 0 | 4 | 2 | 3 | 0.816497 | 0.272166 | 5 | 1 | 1.8 | 1.6 | 0.333333 | 0.066667 | 0.12 | 0.106667 | null | -1 | false | 0 | true | 2 | null |
MCD00027 | Synthetic Macrocycle | O=C1N[C@H](C(=O)O)Cc2cn(cn2)CCCCOc2ccc(Cl)c1c2 | CNVZYIOAIFJZCD-HNNXBMFYSA-N | C17H18ClN3O4 | null | Preclinical | 363.801 | 2.1348 | 5 | 2 | 1 | 93.45 | 10 | 0.04 | 0.352941 | 0.16 | 0.12 | 0.32 | 0 | 0 | 15 | 0.6 | 0.066667 | 0.066667 | 0.133333 | 0.2 | 1.5 | 0 | 1 | 0.2 | 0.666667 | 0.066667 | 1 | 0 | 0.5 | 1 | 0 | 0.222222 | 0.111111 | 0.444444 | 0 | 4 | 2 | 3 | 0.816497 | 0.272166 | 5 | 1 | 1.8 | 1.6 | 0.333333 | 0.066667 | 0.12 | 0.106667 | null | -1 | false | 0 | true | 2 | null |
MCD00028 | Synthetic Macrocycle | O=C1N[C@H](C(=O)O)Cc2cn(cn2)C/C=C/COc2ccc(Cl)c1c2Cl | TUEFPOMKBBGSEI-ISUDXETCSA-N | C17H15Cl2N3O4 | null | Preclinical | 396.23 | 2.5642 | 5 | 2 | 1 | 93.45 | 11 | 0.038462 | 0.235294 | 0.153846 | 0.115385 | 0.346154 | 0 | 0 | 15 | 0.576923 | 0.066667 | 0.066667 | 0.133333 | 0.2 | 1.5 | 0 | 1 | 0.2 | 0.6 | 0.133333 | 0.5 | 0 | 0.5 | 1 | 0 | 0.222222 | 0.111111 | 0.444444 | 1 | 4 | 2 | 3 | 0.816497 | 0.272166 | 5 | 1 | 2 | 1.732051 | 0.333333 | 0.066667 | 0.133333 | 0.11547 | null | -1 | false | 0 | true | 2 | null |
MCD00029 | Synthetic Macrocycle | O=C1N[C@H](C(=O)O)Cc2cn(cn2)CC/C=C/COc2ccc(Cl)c1c2 | GXWGJFIDBBUABQ-VQRJYJFOSA-N | C18H18ClN3O4 | null | Preclinical | 375.812 | 2.3009 | 5 | 2 | 1 | 93.45 | 11 | 0.038462 | 0.277778 | 0.153846 | 0.115385 | 0.307692 | 0 | 0 | 16 | 0.615385 | 0.0625 | 0.0625 | 0.125 | 0.1875 | 1.5 | 0 | 1 | 0.1875 | 0.625 | 0.0625 | 1 | 0 | 0.5 | 1 | 0 | 0.222222 | 0.111111 | 0.444444 | 0 | 4 | 2 | 3 | 0.816497 | 0.272166 | 6 | 1 | 2 | 2 | 0.375 | 0.0625 | 0.125 | 0.125 | null | -1 | false | 0 | true | 2 | null |
MCD00030 | Synthetic Macrocycle | O=C1N[C@H](C(=O)O)Cc2cn(cn2)CCCCCOc2ccc(Cl)c1c2 | VOZWZDMFSQVZQP-INIZCTEOSA-N | C18H20ClN3O4 | null | Preclinical | 377.828 | 2.5249 | 5 | 2 | 1 | 93.45 | 10 | 0.038462 | 0.388889 | 0.153846 | 0.115385 | 0.307692 | 0 | 0 | 16 | 0.615385 | 0.0625 | 0.0625 | 0.125 | 0.1875 | 1.5 | 0 | 1 | 0.1875 | 0.6875 | 0.0625 | 1 | 0 | 0.5 | 1 | 0 | 0.222222 | 0.111111 | 0.444444 | 0 | 4 | 2 | 3 | 0.816497 | 0.272166 | 6 | 1 | 2 | 2 | 0.375 | 0.0625 | 0.125 | 0.125 | null | -1 | false | 0 | true | 2 | null |
MCD00031 | Synthetic Macrocycle | CN1Cc2ccc(F)cc2OCCNC(=O)c2cnn3cc(F)c1nc23 | KADUACHHWZCSKV-UHFFFAOYSA-N | C17H15F2N5O2 | null | Preclinical | 359.336 | 1.7661 | 6 | 1 | 0 | 71.76 | 12 | 0 | 0.235294 | 0.076923 | 0.192308 | 0.346154 | 0 | 0 | 13 | 0.5 | 0 | 0.076923 | 0.230769 | 0.307692 | 2 | 0 | 1 | 0.230769 | 0.615385 | 0.153846 | 0.5 | 0 | 0.5 | 0.5 | 0 | 0 | 0.181818 | 0.363636 | 1 | 6 | 5 | 5.5 | 0.5 | 0.090909 | 4 | 1 | 2 | 1.414214 | 0.307692 | 0.076923 | 0.153846 | 0.108786 | null | -1 | false | 0 | true | 1 | null |
MCD00032 | Synthetic Macrocycle | C[C@H]1CNC(=O)c2cnn3cc(cnc23)N[C@H](C)c2cc(F)cc(c2)O1 | SBLCPBDVMUSESZ-WDEREUQCSA-N | C18H18FN5O2 | null | Preclinical | 355.373 | 2.5522 | 6 | 2 | 0 | 80.55 | 13 | 0.076923 | 0.277778 | 0.076923 | 0.192308 | 0.307692 | 0 | 0 | 15 | 0.576923 | 0.133333 | 0.066667 | 0.2 | 0.266667 | 2 | 0 | 1 | 0.2 | -0.066667 | 0.2 | 0.333333 | 0 | 0.5 | 0.333333 | 0 | 0 | 0.25 | 0.375 | 2 | 4 | 4 | 4 | 0 | 0 | 2 | 1 | 1.4 | 0.489898 | 0.133333 | 0.066667 | 0.093333 | 0.03266 | null | -1 | false | 0 | true | 1 | null |
MCD00033 | Synthetic Macrocycle | COc1cc2ncnc3c2cc1OCCOCCOc1cccc(c1)N3 | JPUFKFLLCQBKCT-UHFFFAOYSA-N | C19H19N3O4 | null | Preclinical | 353.378 | 3.1698 | 7 | 1 | 1 | 74.73 | 12 | 0 | 0.263158 | 0.153846 | 0.115385 | 0.269231 | 0 | 0 | 15 | 0.576923 | 0 | 0.2 | 0.066667 | 0.266667 | 0.5 | 0 | 0 | 0 | 0.666667 | 0 | 0 | 0 | 1 | 0 | 0.125 | 0.090909 | 0.181818 | 0.272727 | 0 | 8 | 3 | 5.5 | 2.5 | 0.454545 | 7 | 1 | 2.5 | 2.598076 | 0.466667 | 0.066667 | 0.166667 | 0.173205 | null | -1 | false | 0 | true | 1 | null |
MCD00034 | Synthetic Macrocycle | COc1cc2ncnc3c2cc1OCCOCCOc1ccccc1N3 | LBFPWKBEHKHVHE-UHFFFAOYSA-N | C19H19N3O4 | null | Preclinical | 353.378 | 3.1698 | 7 | 1 | 1 | 74.73 | 12 | 0 | 0.263158 | 0.153846 | 0.115385 | 0.269231 | 0 | 0 | 14 | 0.538462 | 0 | 0.214286 | 0.071429 | 0.285714 | 0.5 | 0 | 0 | 0 | 0.714286 | 0 | 0 | 0 | 1 | 0 | 0.111111 | 0.083333 | 0.166667 | 0.25 | 0 | 8 | 4 | 6 | 2 | 0.333333 | 7 | 1 | 3 | 2.828427 | 0.5 | 0.071429 | 0.214286 | 0.202031 | null | -1 | false | 0 | true | 1 | null |
MCD00035 | Synthetic Macrocycle | c1cc2c(cn1)Oc1ccc3cc1N2CCCCCNCCOCCO3 | NHFAGYDSLOTWQD-UHFFFAOYSA-N | C20H25N3O3 | null | Preclinical | 355.438 | 3.4943 | 6 | 1 | 0 | 55.85 | 10 | 0 | 0.45 | 0.115385 | 0.115385 | 0.230769 | 0 | 0 | 16 | 0.615385 | 0 | 0.125 | 0.125 | 0.25 | 1 | 0 | 0 | 0 | 0.8125 | 0 | 0 | 0 | 1 | 0 | 0 | 0.1 | 0.1 | 0.2 | 0 | 10 | 10 | 10 | 0 | 0 | 12 | 1 | 6.5 | 5.5 | 0.75 | 0.0625 | 0.40625 | 0.34375 | null | -1 | false | 0 | true | 1 | null |
MCD00036 | Synthetic Macrocycle | c1cc2c(cn1)Oc1ccc3cc1N2CCOCCNCCCCCO3 | SBMMPMXIKUYJHJ-UHFFFAOYSA-N | C20H25N3O3 | null | Preclinical | 355.438 | 3.4943 | 6 | 1 | 0 | 55.85 | 10 | 0 | 0.45 | 0.115385 | 0.115385 | 0.230769 | 0 | 0 | 16 | 0.615385 | 0 | 0.125 | 0.125 | 0.25 | 1 | 0 | 0 | 0 | 0.8125 | 0 | 0 | 0 | 1 | 0 | 0 | 0.1 | 0.1 | 0.2 | 0 | 10 | 10 | 10 | 0 | 0 | 12 | 1 | 6.5 | 5.5 | 0.75 | 0.0625 | 0.40625 | 0.34375 | null | -1 | false | 0 | true | 2 | null |
MCD00037 | Synthetic Macrocycle | Fc1cc2c(cc1Cl)Nc1ncnc3ccc(cc13)OCCOCCO2 | HMCUQWBFJYNLQS-UHFFFAOYSA-N | C18H15ClFN3O3 | null | Preclinical | 375.787 | 3.9537 | 6 | 1 | 0 | 65.5 | 12 | 0 | 0.222222 | 0.115385 | 0.115385 | 0.307692 | 0 | 0 | 14 | 0.538462 | 0 | 0.214286 | 0.071429 | 0.285714 | 0.5 | 0 | 0 | 0 | 0.714286 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0.166667 | 0.333333 | 0 | 6 | 6 | 6 | 0 | 0 | 7 | 1 | 3 | 2.828427 | 0.5 | 0.071429 | 0.214286 | 0.202031 | null | -1 | false | 0 | true | 1 | null |
MCD00038 | Synthetic Macrocycle | C[C@H]1NC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2NC1=O | GEOKFUUKVIUZBC-NXEZZACHSA-N | C18H17FN6O2 | null | Preclinical | 368.372 | 2.1119 | 6 | 3 | 0 | 100.42 | 13 | 0.074074 | 0.222222 | 0.074074 | 0.222222 | 0.333333 | 0 | 0 | 13 | 0.481481 | 0.153846 | 0 | 0.307692 | 0.307692 | 5 | 0 | 2 | 0.461538 | 0.538462 | 0.307692 | 0.5 | 0 | 0.333333 | 0.5 | 0 | 0 | 0.2 | 0.3 | 2 | 5 | 5 | 5 | 0 | 0 | 1 | 1 | 1 | 0 | 0.076923 | 0.076923 | 0.076923 | 0 | null | -1 | false | 0 | true | 1 | null |
MCD00039 | Synthetic Macrocycle | CC(=O)N1CCOc2ccc(F)cc2CN(C)c2ccn3ncc(c3n2)C1 | BYMGSSSSKKKCAW-UHFFFAOYSA-N | C19H20FN5O2 | null | Preclinical | 369.4 | 2.2457 | 6 | 0 | 0 | 62.97 | 12 | 0 | 0.315789 | 0.074074 | 0.185185 | 0.296296 | 0 | 0 | 13 | 0.481481 | 0 | 0.076923 | 0.230769 | 0.307692 | 2 | 0 | 0 | 0 | 0.692308 | 0.076923 | 0 | 0 | 1 | 0 | 0.111111 | 0.076923 | 0.153846 | 0.307692 | 1 | 5 | 3 | 4.333333 | 0.942809 | 0.217571 | 3 | 1 | 1.5 | 0.866025 | 0.230769 | 0.076923 | 0.115385 | 0.066617 | null | -1 | false | 0 | true | 1 | null |
MCD00040 | Synthetic Macrocycle | COc1cc2ncnc3c2cc1OCCOCCOc1cc(Cl)cc(c1)N3 | LCLXMIGHABMROA-UHFFFAOYSA-N | C19H18ClN3O4 | null | Preclinical | 387.823 | 3.8232 | 7 | 1 | 1 | 74.73 | 12 | 0 | 0.263158 | 0.148148 | 0.111111 | 0.296296 | 0 | 0 | 15 | 0.555556 | 0 | 0.2 | 0.066667 | 0.266667 | 0.5 | 0 | 0 | 0 | 0.666667 | 0 | 0 | 0 | 1 | 0 | 0.125 | 0.083333 | 0.166667 | 0.333333 | 0 | 8 | 4 | 6 | 2 | 0.333333 | 7 | 1 | 2.5 | 2.598076 | 0.466667 | 0.066667 | 0.166667 | 0.173205 | null | -1 | false | 0 | true | 1 | null |
MCD00041 | Synthetic Macrocycle | COc1cc2ncnc3c2cc1OCCOCCOc1c(Cl)cccc1N3 | GMZZIPZXUDZPAP-UHFFFAOYSA-N | C19H18ClN3O4 | null | Preclinical | 387.823 | 3.8232 | 7 | 1 | 1 | 74.73 | 12 | 0 | 0.263158 | 0.148148 | 0.111111 | 0.296296 | 0 | 0 | 14 | 0.518519 | 0 | 0.214286 | 0.071429 | 0.285714 | 0.5 | 0 | 0 | 0 | 0.714286 | 0 | 0 | 0 | 1 | 0 | 0.111111 | 0.076923 | 0.153846 | 0.307692 | 0 | 8 | 5 | 6.5 | 1.5 | 0.230769 | 7 | 1 | 3 | 2.828427 | 0.5 | 0.071429 | 0.214286 | 0.202031 | null | -1 | false | 0 | true | 1 | null |
MCD00042 | Synthetic Macrocycle | COc1cc2ncnc3c2cc1OCCOCCOc1ccc(Cl)c(c1)N3 | XIAGGOHGBXOGNK-UHFFFAOYSA-N | C19H18ClN3O4 | null | Preclinical | 387.823 | 3.8232 | 7 | 1 | 1 | 74.73 | 12 | 0 | 0.263158 | 0.148148 | 0.111111 | 0.296296 | 0 | 0 | 15 | 0.555556 | 0 | 0.2 | 0.066667 | 0.266667 | 0.5 | 0 | 0 | 0 | 0.666667 | 0 | 0 | 0 | 1 | 0 | 0.125 | 0.083333 | 0.166667 | 0.333333 | 0 | 8 | 4 | 6 | 2 | 0.333333 | 7 | 1 | 2.5 | 2.598076 | 0.466667 | 0.066667 | 0.166667 | 0.173205 | null | -1 | false | 0 | true | 1 | null |
MCD00043 | Synthetic Macrocycle | COc1cc2ncnc3c2cc1OCCOCCOc1cc(ccc1Cl)N3 | CDSJYIPKIVLHEK-UHFFFAOYSA-N | C19H18ClN3O4 | null | Preclinical | 387.823 | 3.8232 | 7 | 1 | 1 | 74.73 | 12 | 0 | 0.263158 | 0.148148 | 0.111111 | 0.296296 | 0 | 0 | 15 | 0.555556 | 0 | 0.2 | 0.066667 | 0.266667 | 0.5 | 0 | 0 | 0 | 0.666667 | 0 | 0 | 0 | 1 | 0 | 0.125 | 0.083333 | 0.166667 | 0.333333 | 0 | 8 | 4 | 6 | 2 | 0.333333 | 7 | 1 | 2.5 | 2.598076 | 0.466667 | 0.066667 | 0.166667 | 0.173205 | null | -1 | false | 0 | true | 1 | null |
MCD00044 | Synthetic Macrocycle | COc1cc2ncnc3c2cc1OCCOCCOc1ccc(Cl)cc1N3 | BJVIVLIXTGJACE-UHFFFAOYSA-N | C19H18ClN3O4 | null | Preclinical | 387.823 | 3.8232 | 7 | 1 | 1 | 74.73 | 12 | 0 | 0.263158 | 0.148148 | 0.111111 | 0.296296 | 0 | 0 | 14 | 0.518519 | 0 | 0.214286 | 0.071429 | 0.285714 | 0.5 | 0 | 0 | 0 | 0.714286 | 0 | 0 | 0 | 1 | 0 | 0.111111 | 0.076923 | 0.153846 | 0.307692 | 0 | 8 | 5 | 6.5 | 1.5 | 0.230769 | 7 | 1 | 3 | 2.828427 | 0.5 | 0.071429 | 0.214286 | 0.202031 | null | -1 | false | 0 | true | 1 | null |
MCD00045 | Synthetic Macrocycle | COc1cc2ncnc3c2cc1OCCCCCCOc1ccccc1N3 | DDFMRWBALNHWAC-UHFFFAOYSA-N | C21H23N3O3 | null | Preclinical | 365.433 | 4.7136 | 6 | 1 | 1 | 65.5 | 12 | 0 | 0.333333 | 0.111111 | 0.111111 | 0.222222 | 0 | 0 | 15 | 0.555556 | 0 | 0.133333 | 0.066667 | 0.2 | 0.666667 | 0 | 0 | 0 | 0.733333 | 0 | 0 | 0 | 1 | 0 | 0.111111 | 0.083333 | 0.166667 | 0.25 | 0 | 8 | 4 | 6 | 2 | 0.333333 | 8 | 1 | 3.333333 | 3.299832 | 0.533333 | 0.066667 | 0.222222 | 0.219989 | null | -1 | false | 0 | true | 1 | null |
MCD00046 | Synthetic Macrocycle | O=C1N[C@H](C(=O)O)Cc2ccc(nc2)OC/C=C/COc2ccc(Cl)c1c2 | FWOZSFGPVXYBNW-PYKQWIPUSA-N | C19H17ClN2O5 | null | Preclinical | 388.807 | 2.4881 | 5 | 2 | 1 | 97.75 | 13 | 0.037037 | 0.210526 | 0.185185 | 0.074074 | 0.296296 | 0 | 0 | 17 | 0.62963 | 0.058824 | 0.117647 | 0.058824 | 0.176471 | 0.666667 | 0 | 1 | 0.176471 | -0.058824 | 0.058824 | 1 | 0 | 0.5 | 1 | 0 | 0.222222 | 0.111111 | 0.444444 | 0 | 4 | 2 | 3 | 0.816497 | 0.272166 | 6 | 1 | 2.2 | 1.939072 | 0.352941 | 0.058824 | 0.129412 | 0.114063 | null | -1 | false | 0 | true | 1 | null |
MCD00047 | Synthetic Macrocycle | O=C1N[C@H](C(=O)O)Cc2ccc(nc2)OCCCCOc2ccc(Cl)c1c2 | DPBYUKDFQVKXHU-INIZCTEOSA-N | C19H19ClN2O5 | null | Preclinical | 390.823 | 2.7121 | 5 | 2 | 1 | 97.75 | 12 | 0.037037 | 0.315789 | 0.185185 | 0.074074 | 0.296296 | 0 | 0 | 17 | 0.62963 | 0.058824 | 0.117647 | 0.058824 | 0.176471 | 0.666667 | 0 | 1 | 0.176471 | -0.058824 | 0.058824 | 1 | 0 | 0.5 | 1 | 0 | 0.222222 | 0.111111 | 0.444444 | 0 | 4 | 2 | 3 | 0.816497 | 0.272166 | 6 | 1 | 2.2 | 1.939072 | 0.352941 | 0.058824 | 0.129412 | 0.114063 | null | -1 | false | 0 | true | 1 | null |
MCD00048 | Synthetic Macrocycle | Cc1ccc2cc1C(=O)N[C@H](C(=O)O)Cc1cccc(c1)OC/C=C/CO2 | YTERIDFBKZENLC-PHXNAMCJSA-N | C21H21NO5 | null | Preclinical | 367.401 | 2.74812 | 4 | 2 | 1 | 84.86 | 12 | 0.037037 | 0.238095 | 0.185185 | 0.037037 | 0.222222 | 0 | 0 | 16 | 0.592593 | 0.0625 | 0.125 | 0.0625 | 0.1875 | 0.666667 | 0 | 1 | 0.1875 | 0.625 | 0.0625 | 1 | 0 | 0.5 | 1 | 0.125 | 0.2 | 0 | 0.2 | 0 | 4 | 3 | 3.333333 | 0.471405 | 0.141421 | 6 | 1 | 2 | 2 | 0.375 | 0.0625 | 0.125 | 0.125 | null | -1 | false | 0 | true | 1 | null |
MCD00049 | Synthetic Macrocycle | Cc1ccc2cc1C(=O)N[C@H](C(=O)O)Cc1cccc(c1)OCCCCO2 | CTVYHQCWCNHILX-IBGZPJMESA-N | C21H23NO5 | null | Preclinical | 369.417 | 2.97212 | 4 | 2 | 1 | 84.86 | 11 | 0.037037 | 0.333333 | 0.185185 | 0.037037 | 0.222222 | 0 | 0 | 16 | 0.592593 | 0.0625 | 0.125 | 0.0625 | 0.1875 | 0.666667 | 0 | 1 | 0.1875 | 0.6875 | 0.0625 | 1 | 0 | 0.5 | 1 | 0.125 | 0.2 | 0 | 0.2 | 0 | 4 | 3 | 3.333333 | 0.471405 | 0.141421 | 6 | 1 | 2 | 2 | 0.375 | 0.0625 | 0.125 | 0.125 | null | -1 | false | 0 | true | 1 | null |
MCD00050 | Synthetic Macrocycle | O=C1N[C@H](C(=O)O)Cc2cccc(c2)OC/C=C/COc2ccc1c(Cl)c2 | KBMXMIHYKVQSHP-KROLTMCQSA-N | C20H18ClNO5 | null | Preclinical | 387.819 | 3.0931 | 4 | 2 | 1 | 84.86 | 13 | 0.037037 | 0.2 | 0.185185 | 0.037037 | 0.259259 | 0 | 0 | 17 | 0.62963 | 0.058824 | 0.117647 | 0.058824 | 0.176471 | 0.666667 | 0 | 1 | 0.176471 | -0.058824 | 0.058824 | 1 | 0 | 0.5 | 1 | 0 | 0.222222 | 0 | 0.333333 | 0 | 3 | 3 | 3 | 0 | 0 | 6 | 1 | 2.2 | 1.939072 | 0.352941 | 0.058824 | 0.129412 | 0.114063 | null | -1 | false | 0 | true | 1 | null |
MCD00051 | Synthetic Macrocycle | O=C1N[C@H](C(=O)O)Cc2cccc(c2)OCCCCOc2ccc1c(Cl)c2 | NHZAXNNFKILNCX-SFHVURJKSA-N | C20H20ClNO5 | null | Preclinical | 389.835 | 3.3171 | 4 | 2 | 1 | 84.86 | 12 | 0.037037 | 0.3 | 0.185185 | 0.037037 | 0.259259 | 0 | 0 | 17 | 0.62963 | 0.058824 | 0.117647 | 0.058824 | 0.176471 | 0.666667 | 0 | 1 | 0.176471 | -0.058824 | 0.058824 | 1 | 0 | 0.5 | 1 | 0 | 0.222222 | 0 | 0.333333 | 0 | 3 | 3 | 3 | 0 | 0 | 6 | 1 | 2.2 | 1.939072 | 0.352941 | 0.058824 | 0.129412 | 0.114063 | null | -1 | false | 0 | true | 1 | null |
MCD00052 | Synthetic Macrocycle | O=C1N[C@H](C(=O)O)Cc2ccc(cc2)OC/C=C/COc2cccc(Cl)c21 | BAWJRRUGVCVUHL-PYKQWIPUSA-N | C20H18ClNO5 | null | Preclinical | 387.819 | 3.0931 | 4 | 2 | 1 | 84.86 | 13 | 0.037037 | 0.2 | 0.185185 | 0.037037 | 0.259259 | 0 | 0 | 16 | 0.592593 | 0.0625 | 0.125 | 0.0625 | 0.1875 | 0.666667 | 0 | 1 | 0.1875 | -0.0625 | 0.0625 | 1 | 0 | 0.5 | 1 | 0 | 0.2 | 0 | 0.3 | 0 | 5 | 2 | 3.333333 | 1.247219 | 0.374166 | 6 | 1 | 2.5 | 2.061553 | 0.375 | 0.0625 | 0.15625 | 0.128847 | null | -1 | false | 0 | true | 1 | null |
MCD00053 | Synthetic Macrocycle | O=C1N[C@H](C(=O)O)Cc2ccc(cc2)OCCCCOc2cccc(Cl)c21 | QJFRIWWRGGAVHB-INIZCTEOSA-N | C20H20ClNO5 | null | Preclinical | 389.835 | 3.3171 | 4 | 2 | 1 | 84.86 | 12 | 0.037037 | 0.3 | 0.185185 | 0.037037 | 0.259259 | 0 | 0 | 16 | 0.592593 | 0.0625 | 0.125 | 0.0625 | 0.1875 | 0.666667 | 0 | 1 | 0.1875 | -0.0625 | 0.0625 | 1 | 0 | 0.5 | 1 | 0 | 0.2 | 0 | 0.3 | 0 | 5 | 2 | 3.333333 | 1.247219 | 0.374166 | 6 | 1 | 2.5 | 2.061553 | 0.375 | 0.0625 | 0.15625 | 0.128847 | null | -1 | false | 0 | true | 1 | null |
MCD00054 | Synthetic Macrocycle | O=C1N[C@H](C(=O)O)Cc2cccc(c2)OC/C=C/COc2cccc(Cl)c21 | NSAHPDSQIRNDGO-PYKQWIPUSA-N | C20H18ClNO5 | null | Preclinical | 387.819 | 3.0931 | 4 | 2 | 1 | 84.86 | 12 | 0.037037 | 0.2 | 0.185185 | 0.037037 | 0.259259 | 0 | 0 | 15 | 0.555556 | 0.066667 | 0.133333 | 0.066667 | 0.2 | 0.666667 | 0 | 1 | 0.2 | 0.666667 | 0.066667 | 1 | 0 | 0.5 | 1 | 0 | 0.181818 | 0 | 0.272727 | 0 | 5 | 3 | 3.666667 | 0.942809 | 0.25713 | 6 | 1 | 2.25 | 2.165064 | 0.4 | 0.066667 | 0.15 | 0.144338 | null | -1 | false | 0 | true | 1 | null |
MCD00055 | Synthetic Macrocycle | O=C1N[C@H](C(=O)O)Cc2cccc(c2)OCCCCOc2cccc(Cl)c21 | NLUDZQOAPUIKSG-INIZCTEOSA-N | C20H20ClNO5 | null | Preclinical | 389.835 | 3.3171 | 4 | 2 | 1 | 84.86 | 11 | 0.037037 | 0.3 | 0.185185 | 0.037037 | 0.259259 | 0 | 0 | 15 | 0.555556 | 0.066667 | 0.133333 | 0.066667 | 0.2 | 0.666667 | 0 | 1 | 0.2 | 0.733333 | 0.066667 | 1 | 0 | 0.5 | 1 | 0 | 0.181818 | 0 | 0.272727 | 0 | 5 | 3 | 3.666667 | 0.942809 | 0.25713 | 6 | 1 | 2.25 | 2.165064 | 0.4 | 0.066667 | 0.15 | 0.144338 | null | -1 | false | 0 | true | 1 | null |
MCD00056 | Synthetic Macrocycle | O=C1N[C@H](C(=O)O)Cc2ccc(cc2)OC/C=C/COc2ccc(Cl)c1c2 | CLQFGFMZICVAGP-KROLTMCQSA-N | C20H18ClNO5 | null | Preclinical | 387.819 | 3.0931 | 4 | 2 | 1 | 84.86 | 13 | 0.037037 | 0.2 | 0.185185 | 0.037037 | 0.259259 | 0 | 0 | 17 | 0.62963 | 0.058824 | 0.117647 | 0.058824 | 0.176471 | 0.666667 | 0 | 1 | 0.176471 | -0.058824 | 0.058824 | 1 | 0 | 0.5 | 1 | 0 | 0.222222 | 0 | 0.333333 | 0 | 4 | 2 | 3 | 0.816497 | 0.272166 | 6 | 1 | 2.2 | 1.939072 | 0.352941 | 0.058824 | 0.129412 | 0.114063 | null | -1 | false | 0 | true | 1 | null |
MCD00057 | Synthetic Macrocycle | O=C1N[C@H](C(=O)O)Cc2ccc(cc2)OCCCCOc2ccc(Cl)c1c2 | MVOPMYAHCQTVSN-SFHVURJKSA-N | C20H20ClNO5 | null | Preclinical | 389.835 | 3.3171 | 4 | 2 | 1 | 84.86 | 12 | 0.037037 | 0.3 | 0.185185 | 0.037037 | 0.259259 | 0 | 0 | 17 | 0.62963 | 0.058824 | 0.117647 | 0.058824 | 0.176471 | 0.666667 | 0 | 1 | 0.176471 | -0.058824 | 0.058824 | 1 | 0 | 0.5 | 1 | 0 | 0.222222 | 0 | 0.333333 | 0 | 4 | 2 | 3 | 0.816497 | 0.272166 | 6 | 1 | 2.2 | 1.939072 | 0.352941 | 0.058824 | 0.129412 | 0.114063 | null | -1 | false | 0 | true | 1 | null |
MCD00058 | Synthetic Macrocycle | O=C1N[C@H](C(=O)O)Cc2cccc(c2)OC/C=C/COc2ccc(Cl)c1c2 | PRQVABJPYZFCOM-KROLTMCQSA-N | C20H18ClNO5 | null | Preclinical | 387.819 | 3.0931 | 4 | 2 | 1 | 84.86 | 12 | 0.037037 | 0.2 | 0.185185 | 0.037037 | 0.259259 | 0 | 0 | 16 | 0.592593 | 0.0625 | 0.125 | 0.0625 | 0.1875 | 0.666667 | 0 | 1 | 0.1875 | 0.625 | 0.0625 | 1 | 0 | 0.5 | 1 | 0 | 0.2 | 0 | 0.3 | 0 | 4 | 3 | 3.333333 | 0.471405 | 0.141421 | 6 | 1 | 2 | 2 | 0.375 | 0.0625 | 0.125 | 0.125 | null | -1 | false | 0 | true | 1 | null |
MCD00059 | Synthetic Macrocycle | O=C1N[C@H](C(=O)O)Cc2cccc(c2)OCCCCOc2ccc(Cl)c1c2 | KXYKFCPLPVZYME-SFHVURJKSA-N | C20H20ClNO5 | null | Preclinical | 389.835 | 3.3171 | 4 | 2 | 1 | 84.86 | 11 | 0.037037 | 0.3 | 0.185185 | 0.037037 | 0.259259 | 0 | 0 | 16 | 0.592593 | 0.0625 | 0.125 | 0.0625 | 0.1875 | 0.666667 | 0 | 1 | 0.1875 | 0.6875 | 0.0625 | 1 | 0 | 0.5 | 1 | 0 | 0.2 | 0 | 0.3 | 0 | 4 | 3 | 3.333333 | 0.471405 | 0.141421 | 6 | 1 | 2 | 2 | 0.375 | 0.0625 | 0.125 | 0.125 | null | -1 | false | 0 | true | 1 | null |
MCD00060 | Synthetic Macrocycle | O=C1NCCOc2cc(F)ccc2CN2CCOc3cn4ncc1c4nc32 | ZKSYDANYADIWBT-UHFFFAOYSA-N | C18H16FN5O3 | null | Preclinical | 369.356 | 1.3896 | 7 | 1 | 0 | 80.99 | 13 | 0 | 0.277778 | 0.111111 | 0.185185 | 0.333333 | 0 | 0 | 13 | 0.481481 | 0 | 0.076923 | 0.230769 | 0.307692 | 2 | 0 | 1 | 0.230769 | 0.538462 | 0.076923 | 1 | 0 | 0.5 | 1 | 0.222222 | 0.076923 | 0.153846 | 0.307692 | 0 | 8 | 5 | 6.5 | 1.5 | 0.230769 | 4 | 1 | 2 | 1.414214 | 0.307692 | 0.076923 | 0.153846 | 0.108786 | null | -1 | false | 0 | true | 1 | null |
MCD00061 | Synthetic Macrocycle | O=C1NCCCOc2ccc3[nH]nc(c3c2)-c2ccc(C3CC3)c(c2)CO1 | FDRYIFALCNAGQF-UHFFFAOYSA-N | C21H21N3O3 | null | Preclinical | 363.417 | 4.116 | 4 | 2 | 1 | 76.24 | 13 | 0 | 0.333333 | 0.111111 | 0.111111 | 0.222222 | 0 | 0 | 15 | 0.555556 | 0 | 0.133333 | 0.066667 | 0.2 | 0.666667 | 0 | 1 | 0.2 | 0.6 | 0.066667 | 1 | 0 | 0.5 | 1 | 0.333333 | 0 | 0.181818 | 0.181818 | 0 | 6 | 5 | 5.5 | 0.5 | 0.090909 | 5 | 1 | 2.25 | 1.63936 | 0.333333 | 0.066667 | 0.15 | 0.109291 | null | -1 | false | 0 | true | 2 | null |
MCD00062 | Synthetic Macrocycle | c1ccc2c(c1)c1cc[n+]2CCC[n+]2ccc(c3ccccc32)NCCCN1 | MOSIZFCDSISEBV-UHFFFAOYSA-P | C24H26N4+2 | null | Preclinical | 370.5 | 3.8858 | 2 | 2 | 0 | 31.82 | 16 | 0 | 0.25 | 0 | 0.142857 | 0.142857 | 0 | 0 | 16 | 0.571429 | 0 | 0 | 0.25 | 0.25 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 6 | 6 | 0 | 0 | 5 | 2 | 3 | 1.224745 | 0.3125 | 0.125 | 0.1875 | 0.076547 | null | -1 | false | 0 | true | 1 | null |
MCD00063 | Synthetic Macrocycle | C[C@@H]1COc2cn3ncc4c3nc2N1Cc1ccccc1O[C@@H](C)CNC4=O | LSYNYNVLWBANPG-OLZOCXBDSA-N | C20H21N5O3 | null | Preclinical | 379.42 | 2.0275 | 7 | 1 | 0 | 80.99 | 13 | 0.071429 | 0.35 | 0.107143 | 0.178571 | 0.285714 | 0 | 0 | 13 | 0.464286 | 0.076923 | 0.076923 | 0.230769 | 0.307692 | 2 | 0 | 1 | 0.230769 | 0.538462 | 0.153846 | 0.5 | 0 | 0.5 | 0.5 | 0.3 | 0.076923 | 0.153846 | 0.230769 | 1 | 9 | 4 | 6.5 | 2.5 | 0.384615 | 2 | 1 | 1.25 | 0.433013 | 0.153846 | 0.076923 | 0.096154 | 0.033309 | null | -1 | false | 0 | true | 1 | null |
MCD00064 | Synthetic Macrocycle | C[C@H]1COc2cn3ncc4c3nc2N1Cc1ccc(F)cc1OCCNC4=O | FZOZXZULMJSKFW-NSHDSACASA-N | C19H18FN5O3 | null | Preclinical | 383.383 | 1.7781 | 7 | 1 | 0 | 80.99 | 13 | 0.035714 | 0.315789 | 0.107143 | 0.178571 | 0.321429 | 0 | 0 | 13 | 0.464286 | 0 | 0.076923 | 0.230769 | 0.307692 | 2 | 0 | 1 | 0.230769 | 0.538462 | 0.076923 | 1 | 0 | 0.5 | 1 | 0.3 | 0.071429 | 0.142857 | 0.285714 | 0 | 9 | 5 | 7 | 2 | 0.285714 | 4 | 1 | 2 | 1.414214 | 0.307692 | 0.076923 | 0.153846 | 0.108786 | null | -1 | false | 0 | true | 1 | null |
MCD00065 | Synthetic Macrocycle | C[C@@H]1COc2cn3ncc4c3nc2N1Cc1ccc(F)cc1OCCNC4=O | FZOZXZULMJSKFW-LLVKDONJSA-N | C19H18FN5O3 | null | Preclinical | 383.383 | 1.7781 | 7 | 1 | 0 | 80.99 | 13 | 0.035714 | 0.315789 | 0.107143 | 0.178571 | 0.321429 | 0 | 0 | 13 | 0.464286 | 0 | 0.076923 | 0.230769 | 0.307692 | 2 | 0 | 1 | 0.230769 | 0.538462 | 0.076923 | 1 | 0 | 0.5 | 1 | 0.3 | 0.071429 | 0.142857 | 0.285714 | 0 | 9 | 5 | 7 | 2 | 0.285714 | 4 | 1 | 2 | 1.414214 | 0.307692 | 0.076923 | 0.153846 | 0.108786 | null | -1 | false | 0 | true | 1 | null |
MCD00066 | Synthetic Macrocycle | O=C1NCCOc2cc(F)ccc2CN2CCCOC3=Cn4ncc1c4NC32 | AWVAVXRPBSNVGC-UHFFFAOYSA-N | C19H20FN5O3 | null | Preclinical | 385.399 | 1.6169 | 7 | 2 | 0 | 80.65 | 12 | 0.035714 | 0.368421 | 0.107143 | 0.178571 | 0.321429 | 0 | 0 | 13 | 0.464286 | 0.076923 | 0.076923 | 0.230769 | 0.307692 | 2 | 0 | 1 | 0.230769 | 0.538462 | 0.076923 | 1 | 0 | 0.5 | 1 | 0.3 | 0.071429 | 0.142857 | 0.285714 | 0 | 9 | 5 | 7 | 2 | 0.285714 | 4 | 1 | 2 | 1.414214 | 0.307692 | 0.076923 | 0.153846 | 0.108786 | null | -1 | false | 0 | true | 10 | null |
MCD00067 | Synthetic Macrocycle | C[C@@H]1CN2Cc3ccc(F)cc3OCCNC(=O)c3cnn4cc(c2nc34)O1 | UFFXJGJRTQNGJC-LLVKDONJSA-N | C19H18FN5O3 | null | Preclinical | 383.383 | 1.7781 | 7 | 1 | 0 | 80.99 | 13 | 0.035714 | 0.315789 | 0.107143 | 0.178571 | 0.321429 | 0 | 0 | 13 | 0.464286 | 0 | 0.076923 | 0.230769 | 0.307692 | 2 | 0 | 1 | 0.230769 | 0.538462 | 0.076923 | 1 | 0 | 0.5 | 1 | 0.3 | 0.071429 | 0.142857 | 0.285714 | 0 | 9 | 5 | 7 | 2 | 0.285714 | 4 | 1 | 2 | 1.414214 | 0.307692 | 0.076923 | 0.153846 | 0.108786 | null | -1 | false | 0 | true | 1 | null |
MCD00068 | Synthetic Macrocycle | C[C@H]1CN2Cc3ccc(F)cc3OCCNC(=O)c3cnn4cc(c2nc34)O1 | UFFXJGJRTQNGJC-NSHDSACASA-N | C19H18FN5O3 | null | Preclinical | 383.383 | 1.7781 | 7 | 1 | 0 | 80.99 | 13 | 0.035714 | 0.315789 | 0.107143 | 0.178571 | 0.321429 | 0 | 0 | 13 | 0.464286 | 0 | 0.076923 | 0.230769 | 0.307692 | 2 | 0 | 1 | 0.230769 | 0.538462 | 0.076923 | 1 | 0 | 0.5 | 1 | 0.3 | 0.071429 | 0.142857 | 0.285714 | 0 | 9 | 5 | 7 | 2 | 0.285714 | 4 | 1 | 2 | 1.414214 | 0.307692 | 0.076923 | 0.153846 | 0.108786 | null | -1 | false | 0 | true | 1 | null |
MCD00069 | Synthetic Macrocycle | CN1Cc2nn(C)cc2-c2cnc3[nH]cc(c3c2)-c2cnn(c2)CCCC1=O | IMSFHJBONZQKCR-UHFFFAOYSA-N | C20H21N7O | null | Preclinical | 375.436 | 2.5791 | 6 | 1 | 0 | 84.63 | 14 | 0 | 0.3 | 0.035714 | 0.25 | 0.285714 | 0 | 0 | 15 | 0.535714 | 0 | 0 | 0.133333 | 0.133333 | 3 | 0 | 1 | 0.2 | 0.533333 | 0.133333 | 0.5 | 0 | 0.5 | 0.5 | 0.166667 | 0 | 0.454545 | 0.454545 | 1 | 5 | 2 | 3.666667 | 1.247219 | 0.340151 | 3 | 1 | 1.5 | 0.866025 | 0.2 | 0.066667 | 0.1 | 0.057735 | null | -1 | false | 0 | true | 1 | null |
MCD00070 | Synthetic Macrocycle | Nc1cc2ccc1Oc1cc(cc(Br)c1O)CCNC(=O)CCNC(=O)CC2 | GGXMZDGJOAHEGN-UHFFFAOYSA-N | C20H22BrN3O4 | null | Preclinical | 448.317 | 2.6404 | 5 | 4 | 0 | 113.68 | 12 | 0 | 0.3 | 0.142857 | 0.107143 | 0.285714 | 0 | 0 | 18 | 0.642857 | 0 | 0.055556 | 0.111111 | 0.166667 | 1.5 | 0 | 2 | 0.333333 | -0.111111 | 0.111111 | 1 | 0 | 0.333333 | 1 | 0 | 0.125 | 0.125 | 0.375 | 0 | 5 | 3 | 4 | 1 | 0.25 | 3 | 1 | 2 | 0.816497 | 0.166667 | 0.055556 | 0.111111 | 0.045361 | null | -1 | false | 0 | true | 2 | null |
MCD00071 | Synthetic Macrocycle | CN1Cc2ccc(F)cc2OCC(C)(C)NC(=O)c2cnn3cc(F)c1nc23 | DELJPPAJWMCQEP-UHFFFAOYSA-N | C19H19F2N5O2 | null | Preclinical | 387.39 | 2.5447 | 6 | 1 | 0 | 71.76 | 12 | 0 | 0.315789 | 0.071429 | 0.178571 | 0.321429 | 0 | 0 | 13 | 0.464286 | 0 | 0.076923 | 0.230769 | 0.307692 | 2 | 0 | 1 | 0.230769 | 0.615385 | 0.307692 | 0.25 | 0 | 0.5 | 0.25 | 0 | 0 | 0.181818 | 0.363636 | 3 | 6 | 5 | 5.5 | 0.5 | 0.090909 | 2 | 1 | 1.25 | 0.433013 | 0.153846 | 0.076923 | 0.096154 | 0.033309 | null | -1 | false | 0 | true | 1 | null |
MCD00072 | Synthetic Macrocycle | CC(=O)N1Cc2cnn3ccc(nc23)N(C)Cc2cc(F)ccc2O[C@@H](C)C1 | YWMWZKGIQDUXIF-ZDUSSCGKSA-N | C20H22FN5O2 | null | Preclinical | 383.427 | 2.6342 | 6 | 0 | 0 | 62.97 | 12 | 0.035714 | 0.35 | 0.071429 | 0.178571 | 0.285714 | 0 | 0 | 13 | 0.464286 | 0.076923 | 0.076923 | 0.230769 | 0.307692 | 2 | 0 | 0 | 0 | 0.692308 | 0.153846 | 0 | 0 | 1 | 0 | 0.111111 | 0.076923 | 0.153846 | 0.307692 | 2 | 5 | 3 | 4.333333 | 0.942809 | 0.217571 | 1 | 1 | 1 | 0 | 0.076923 | 0.076923 | 0.076923 | 0 | null | -1 | false | 0 | true | 1 | null |
MCD00073 | Synthetic Macrocycle | CN1Cc2cc(F)ccc2OCCN(S(C)(=O)=O)Cc2cnn3ccc1nc23 | RCROIYWDZPAAGV-UHFFFAOYSA-N | C18H20FN5O3S | null | Preclinical | 405.455 | 1.6588 | 7 | 0 | 1 | 80.04 | 13 | 0 | 0.333333 | 0.107143 | 0.178571 | 0.357143 | 0 | 0 | 13 | 0.464286 | 0 | 0.076923 | 0.230769 | 0.307692 | 2 | 0 | 0 | 0 | 0.692308 | 0.076923 | 0 | 0 | 1 | 0 | 0.125 | 0.142857 | 0.142857 | 0.428571 | 1 | 5 | 4 | 4.666667 | 0.471405 | 0.101015 | 3 | 1 | 1.5 | 0.866025 | 0.230769 | 0.076923 | 0.115385 | 0.066617 | null | -1 | false | 0 | true | 1 | null |
MCD00074 | Synthetic Macrocycle | COc1cc2ncnc3c2cc1OCCOCCOc1cc(F)c(Cl)cc1N3 | AUQWYJACINWNEL-UHFFFAOYSA-N | C19H17ClFN3O4 | null | Preclinical | 405.813 | 3.9623 | 7 | 1 | 1 | 74.73 | 12 | 0 | 0.263158 | 0.142857 | 0.107143 | 0.321429 | 0 | 0 | 14 | 0.5 | 0 | 0.214286 | 0.071429 | 0.285714 | 0.5 | 0 | 0 | 0 | 0.714286 | 0 | 0 | 0 | 1 | 0 | 0.111111 | 0.071429 | 0.142857 | 0.357143 | 0 | 8 | 6 | 7 | 1 | 0.142857 | 7 | 1 | 3 | 2.828427 | 0.5 | 0.071429 | 0.214286 | 0.202031 | null | -1 | false | 0 | true | 1 | null |
MCD00075 | Synthetic Macrocycle | COc1cc2ncnc3c2cc1OCCCCCCOc1c(Cl)cccc1N3 | COAYBDMLAMVFJQ-UHFFFAOYSA-N | C21H22ClN3O3 | null | Preclinical | 399.878 | 5.367 | 6 | 1 | 1 | 65.5 | 12 | 0 | 0.333333 | 0.107143 | 0.107143 | 0.25 | 0 | 0 | 15 | 0.535714 | 0 | 0.133333 | 0.066667 | 0.2 | 0.666667 | 0 | 0 | 0 | 0.733333 | 0 | 0 | 0 | 1 | 0 | 0.111111 | 0.076923 | 0.153846 | 0.307692 | 0 | 8 | 5 | 6.5 | 1.5 | 0.230769 | 8 | 1 | 3.333333 | 3.299832 | 0.533333 | 0.066667 | 0.222222 | 0.219989 | null | -1 | false | 0 | true | 1 | null |
MCD00076 | Synthetic Macrocycle | COc1cc2ncnc3c2cc1OCCCCCCOc1cccc(Cl)c1N3 | FEWQJSJTANJINR-UHFFFAOYSA-N | C21H22ClN3O3 | null | Preclinical | 399.878 | 5.367 | 6 | 1 | 1 | 65.5 | 12 | 0 | 0.333333 | 0.107143 | 0.107143 | 0.25 | 0 | 0 | 15 | 0.535714 | 0 | 0.133333 | 0.066667 | 0.2 | 0.666667 | 0 | 0 | 0 | 0.733333 | 0 | 0 | 0 | 1 | 0 | 0.111111 | 0.076923 | 0.153846 | 0.307692 | 0 | 8 | 5 | 6.5 | 1.5 | 0.230769 | 8 | 1 | 3.333333 | 3.299832 | 0.533333 | 0.066667 | 0.222222 | 0.219989 | null | -1 | false | 0 | true | 1 | null |
MCD00077 | Synthetic Macrocycle | COc1cc2ncnc3c2cc1OCCCCCCOc1ccc(Cl)cc1N3 | HGPDRJPVYNVHBQ-UHFFFAOYSA-N | C21H22ClN3O3 | null | Preclinical | 399.878 | 5.367 | 6 | 1 | 1 | 65.5 | 12 | 0 | 0.333333 | 0.107143 | 0.107143 | 0.25 | 0 | 0 | 15 | 0.535714 | 0 | 0.133333 | 0.066667 | 0.2 | 0.666667 | 0 | 0 | 0 | 0.733333 | 0 | 0 | 0 | 1 | 0 | 0.111111 | 0.076923 | 0.153846 | 0.307692 | 0 | 8 | 5 | 6.5 | 1.5 | 0.230769 | 8 | 1 | 3.333333 | 3.299832 | 0.533333 | 0.066667 | 0.222222 | 0.219989 | null | -1 | false | 0 | true | 1 | null |
MCD00078 | Synthetic Macrocycle | COc1cc2ncnc3c2cc1OCCCCCCOc1cc(Cl)ccc1N3 | RQNNZUJDJRBFCC-UHFFFAOYSA-N | C21H22ClN3O3 | null | Preclinical | 399.878 | 5.367 | 6 | 1 | 1 | 65.5 | 12 | 0 | 0.333333 | 0.107143 | 0.107143 | 0.25 | 0 | 0 | 15 | 0.535714 | 0 | 0.133333 | 0.066667 | 0.2 | 0.666667 | 0 | 0 | 0 | 0.733333 | 0 | 0 | 0 | 1 | 0 | 0.111111 | 0.076923 | 0.153846 | 0.307692 | 0 | 8 | 5 | 6.5 | 1.5 | 0.230769 | 8 | 1 | 3.333333 | 3.299832 | 0.533333 | 0.066667 | 0.222222 | 0.219989 | null | -1 | false | 0 | true | 1 | null |
MCD00079 | Synthetic Macrocycle | O=C1N[C@H](C(=O)O)Cc2cn(c3ccccc23)C/C=C/COc2ccc(Cl)c1c2 | FXUVHANSMHURSV-RTLBZRNLSA-N | C22H19ClN2O4 | null | Preclinical | 410.857 | 3.669 | 4 | 2 | 1 | 80.56 | 14 | 0.034483 | 0.181818 | 0.137931 | 0.068966 | 0.241379 | 0 | 0 | 15 | 0.517241 | 0.066667 | 0.066667 | 0.133333 | 0.2 | 1.5 | 0 | 1 | 0.2 | 0.6 | 0.066667 | 1 | 0 | 0.5 | 1 | 0 | 0.153846 | 0 | 0.230769 | 0 | 6 | 3 | 4.333333 | 1.247219 | 0.28782 | 5 | 1 | 1.8 | 1.6 | 0.333333 | 0.066667 | 0.12 | 0.106667 | null | -1 | false | 0 | true | 1 | null |
MCD00080 | Synthetic Macrocycle | CCS(=O)(=O)N1CCOc2ccc(F)cc2CN(C)c2ccn3ncc(c3n2)C1 | JMJNHMVQWSMBRO-UHFFFAOYSA-N | C19H22FN5O3S | null | Preclinical | 419.482 | 2.0489 | 7 | 0 | 2 | 80.04 | 13 | 0 | 0.368421 | 0.103448 | 0.172414 | 0.344828 | 0 | 0 | 13 | 0.448276 | 0 | 0.076923 | 0.230769 | 0.307692 | 2 | 0 | 0 | 0 | 0.692308 | 0.076923 | 0 | 0 | 1 | 0 | 0.222222 | 0.133333 | 0.133333 | 0.4 | 1 | 5 | 5 | 5 | 0 | 0 | 3 | 1 | 1.5 | 0.866025 | 0.230769 | 0.076923 | 0.115385 | 0.066617 | null | -1 | false | 0 | true | 1 | null |
MCD00081 | Synthetic Macrocycle | C[C@H]1CN(S(C)(=O)=O)Cc2cnn3ccc(nc23)N(C)Cc2cc(F)ccc2O1 | ZEWSIKDJRLANOC-ZDUSSCGKSA-N | C19H22FN5O3S | null | Preclinical | 419.482 | 2.0473 | 7 | 0 | 1 | 80.04 | 13 | 0.034483 | 0.368421 | 0.103448 | 0.172414 | 0.344828 | 0 | 0 | 13 | 0.448276 | 0.076923 | 0.076923 | 0.230769 | 0.307692 | 2 | 0 | 0 | 0 | 0.692308 | 0.153846 | 0 | 0 | 1 | 0 | 0.125 | 0.142857 | 0.142857 | 0.428571 | 2 | 5 | 4 | 4.666667 | 0.471405 | 0.101015 | 1 | 1 | 1 | 0 | 0.076923 | 0.076923 | 0.076923 | 0 | null | -1 | false | 0 | true | 1 | null |
MCD00082 | Synthetic Macrocycle | CN1Cc2cc(F)ccc2OCCN(S(=O)(=O)CCl)Cc2cnn3ccc1nc23 | NTFOOZGBHCLKPT-UHFFFAOYSA-N | C18H19ClFN5O3S | null | Preclinical | 439.9 | 2.2253 | 7 | 0 | 2 | 80.04 | 13 | 0 | 0.333333 | 0.103448 | 0.172414 | 0.37931 | 0 | 0 | 13 | 0.448276 | 0 | 0.076923 | 0.230769 | 0.307692 | 2 | 0 | 0 | 0 | 0.692308 | 0.076923 | 0 | 0 | 1 | 0 | 0.125 | 0.133333 | 0.133333 | 0.466667 | 1 | 5 | 5 | 5 | 0 | 0 | 3 | 1 | 1.5 | 0.866025 | 0.230769 | 0.076923 | 0.115385 | 0.066617 | null | -1 | false | 0 | true | 1 | null |
MCD00083 | Synthetic Macrocycle | Cc1cc2c(c(=O)[nH]1)CNC(=O)c1cc(Cl)cc3c1c(cn3C(C)C)/C=C/CC2 | AMEHYYSZFIACDD-FNORWQNLSA-N | C23H24ClN3O2 | null | Preclinical | 409.917 | 4.76172 | 3 | 2 | 1 | 66.89 | 13 | 0 | 0.304348 | 0.068966 | 0.103448 | 0.206897 | 0 | 0 | 12 | 0.413793 | 0 | 0 | 0.083333 | 0.083333 | 2 | 0 | 1 | 0.25 | 0.583333 | 0.083333 | 1 | 0 | 0.5 | 1 | 0.333333 | 0.0625 | 0.125 | 0.25 | 0 | 10 | 6 | 8 | 2 | 0.25 | 4 | 2 | 3 | 1 | 0.333333 | 0.166667 | 0.25 | 0.083333 | null | -1 | false | 0 | true | 1 | null |
MCD00084 | Synthetic Macrocycle | COc1cc2ncnc3c2cc1OCCOCCOCCOc1ccccc1N3 | BWRNJLCKNKEQNF-UHFFFAOYSA-N | C21H23N3O5 | null | Preclinical | 397.431 | 3.1864 | 8 | 1 | 1 | 83.96 | 12 | 0 | 0.333333 | 0.172414 | 0.103448 | 0.275862 | 0 | 0 | 17 | 0.586207 | 0 | 0.235294 | 0.058824 | 0.294118 | 0.4 | 0 | 0 | 0 | 0.764706 | 0 | 0 | 0 | 1 | 0 | 0.111111 | 0.083333 | 0.166667 | 0.25 | 0 | 8 | 4 | 6 | 2 | 0.333333 | 10 | 1 | 4 | 4.242641 | 0.588235 | 0.058824 | 0.235294 | 0.249567 | null | -1 | false | 0 | true | 1 | null |
MCD00085 | Synthetic Macrocycle | COc1cc2ncnc3c2cc1OCCCCCCOc1cc(F)c(Cl)cc1N3 | WBIAOFSWATWTTA-UHFFFAOYSA-N | C21H21ClFN3O3 | null | Preclinical | 417.868 | 5.5061 | 6 | 1 | 1 | 65.5 | 12 | 0 | 0.333333 | 0.103448 | 0.103448 | 0.275862 | 0 | 0 | 15 | 0.517241 | 0 | 0.133333 | 0.066667 | 0.2 | 0.666667 | 0 | 0 | 0 | 0.733333 | 0 | 0 | 0 | 1 | 0 | 0.111111 | 0.071429 | 0.142857 | 0.357143 | 0 | 8 | 6 | 7 | 1 | 0.142857 | 8 | 1 | 3.333333 | 3.299832 | 0.533333 | 0.066667 | 0.222222 | 0.219989 | null | -1 | false | 0 | true | 1 | null |
MCD00086 | Synthetic Macrocycle | C[C@@H]1COc2ncc(F)cc2C23CC2CCN3c2ccn3ncc(c3n2)C(=O)N1 | GWBVBLVGPBGBPS-BMTQXLHTSA-N | C20H19FN6O2 | null | Preclinical | 394.41 | 1.8996 | 7 | 1 | 0 | 84.65 | 14 | 0.103448 | 0.4 | 0.068966 | 0.206897 | 0.310345 | 0 | 0 | 13 | 0.448276 | 0.153846 | 0.076923 | 0.230769 | 0.307692 | 2 | 0 | 1 | 0.230769 | 0.538462 | 0.153846 | 0.5 | 0 | 0.5 | 0.5 | 0.4 | 0 | 0.214286 | 0.285714 | 1 | 5 | 4 | 4.666667 | 0.471405 | 0.101015 | 2 | 1 | 1.333333 | 0.471405 | 0.153846 | 0.076923 | 0.102564 | 0.036262 | null | -1 | false | 0 | true | 2 | null |
MCD00087 | Synthetic Macrocycle | c1ccc2c(c1)c1cc[n+]2CCCC[n+]2ccc(c3ccccc32)NCCCN1 | JQPOIABCQPKOIF-UHFFFAOYSA-P | C25H28N4+2 | null | Preclinical | 384.527 | 4.2759 | 2 | 2 | 0 | 31.82 | 16 | 0 | 0.28 | 0 | 0.137931 | 0.137931 | 0 | 0 | 17 | 0.586207 | 0 | 0 | 0.235294 | 0.235294 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 6 | 6 | 0 | 0 | 5 | 2 | 3.25 | 1.299038 | 0.294118 | 0.117647 | 0.191176 | 0.076414 | null | -1 | false | 0 | true | 1 | null |
MCD00088 | Synthetic Macrocycle | C[C@@H]1COc2cn3ncc4c3nc2N1Cc1ccc(Cl)cc1O[C@@H](C)CNC4=O | NNFHULLZCYEMOL-NEPJUHHUSA-N | C20H20ClN5O3 | null | Preclinical | 413.865 | 2.6809 | 7 | 1 | 0 | 80.99 | 13 | 0.068966 | 0.35 | 0.103448 | 0.172414 | 0.310345 | 0 | 0 | 13 | 0.448276 | 0.076923 | 0.076923 | 0.230769 | 0.307692 | 2 | 0 | 1 | 0.230769 | 0.538462 | 0.153846 | 0.5 | 0 | 0.5 | 0.5 | 0.3 | 0.071429 | 0.142857 | 0.285714 | 1 | 9 | 5 | 7 | 2 | 0.285714 | 2 | 1 | 1.25 | 0.433013 | 0.153846 | 0.076923 | 0.096154 | 0.033309 | null | -1 | false | 0 | true | 1 | null |
MCD00089 | Synthetic Macrocycle | C[C@@H]1COc2cn3ncc4c3nc2N1Cc1ccc(F)cc1O[C@@H](C)CNC4=O | RZRSOLZCLWVUTL-NEPJUHHUSA-N | C20H20FN5O3 | null | Preclinical | 397.41 | 2.1666 | 7 | 1 | 0 | 80.99 | 13 | 0.068966 | 0.35 | 0.103448 | 0.172414 | 0.310345 | 0 | 0 | 13 | 0.448276 | 0.076923 | 0.076923 | 0.230769 | 0.307692 | 2 | 0 | 1 | 0.230769 | 0.538462 | 0.153846 | 0.5 | 0 | 0.5 | 0.5 | 0.3 | 0.071429 | 0.142857 | 0.285714 | 1 | 9 | 5 | 7 | 2 | 0.285714 | 2 | 1 | 1.25 | 0.433013 | 0.153846 | 0.076923 | 0.096154 | 0.033309 | null | -1 | false | 0 | true | 1 | null |
MCD00090 | Synthetic Macrocycle | C[C@@H]1CNC(=O)c2cnn3cc4c(nc23)N(Cc2ccc(F)cc2O1)[C@H](C)CO4 | RZRSOLZCLWVUTL-VXGBXAGGSA-N | C20H20FN5O3 | null | Preclinical | 397.41 | 2.1666 | 7 | 1 | 0 | 80.99 | 13 | 0.068966 | 0.35 | 0.103448 | 0.172414 | 0.310345 | 0 | 0 | 13 | 0.448276 | 0.076923 | 0.076923 | 0.230769 | 0.307692 | 2 | 0 | 1 | 0.230769 | 0.538462 | 0.153846 | 0.5 | 0 | 0.5 | 0.5 | 0.3 | 0.071429 | 0.142857 | 0.285714 | 1 | 9 | 5 | 7 | 2 | 0.285714 | 2 | 1 | 1.25 | 0.433013 | 0.153846 | 0.076923 | 0.096154 | 0.033309 | null | -1 | false | 0 | true | 1 | null |
MCD00091 | Synthetic Macrocycle | CC1(C)COc2cc(F)ccc2CN2CCOc3cn4ncc(c4nc32)C(=O)N1 | CVZHMKRPZRVEDD-UHFFFAOYSA-N | C20H20FN5O3 | null | Preclinical | 397.41 | 2.1682 | 7 | 1 | 0 | 80.99 | 13 | 0 | 0.35 | 0.103448 | 0.172414 | 0.310345 | 0 | 0 | 13 | 0.448276 | 0 | 0.076923 | 0.230769 | 0.307692 | 2 | 0 | 1 | 0.230769 | 0.538462 | 0.230769 | 0.333333 | 0 | 0.5 | 0.333333 | 0.222222 | 0.076923 | 0.153846 | 0.307692 | 2 | 8 | 5 | 6.5 | 1.5 | 0.230769 | 2 | 1 | 1.25 | 0.433013 | 0.153846 | 0.076923 | 0.096154 | 0.033309 | null | -1 | false | 0 | true | 1 | null |
MCD00092 | Synthetic Macrocycle | CN1Cc2nn(C)cc2-c2cnc3[nH]cc(c3c2)-c2cnn(c2)CCCCC1=O | UXVJSLNUZNAQHS-UHFFFAOYSA-N | C21H23N7O | null | Preclinical | 389.463 | 2.9692 | 6 | 1 | 0 | 84.63 | 14 | 0 | 0.333333 | 0.034483 | 0.241379 | 0.275862 | 0 | 0 | 16 | 0.551724 | 0 | 0 | 0.125 | 0.125 | 3 | 0 | 1 | 0.1875 | 0.5625 | 0.125 | 0.5 | 0 | 0.5 | 0.5 | 0.166667 | 0 | 0.454545 | 0.454545 | 1 | 5 | 2 | 3.666667 | 1.247219 | 0.340151 | 4 | 1 | 1.75 | 1.299038 | 0.25 | 0.0625 | 0.109375 | 0.08119 | null | -1 | false | 0 | true | 1 | null |
MCD00093 | Synthetic Macrocycle | Nc1cc(C(F)(F)F)c2nc1-c1nnc(o1)[C@@](O)(C(F)(F)F)CCCCCCS2 | FMTOZCUICKNRFG-CQSZACIVSA-N | C16H16F6N4O2S | null | Preclinical | 442.385 | 4.5387 | 7 | 2 | 0 | 98.06 | 8 | 0.034483 | 0.5625 | 0.068966 | 0.137931 | 0.448276 | 0 | 0 | 14 | 0.482759 | 0.071429 | 0.071429 | 0.071429 | 0.214286 | 1 | 0 | 0 | 0 | 0.714286 | 0.071429 | 1 | 0 | 0.5 | 1 | 0.4 | 0 | 0.214286 | 0.642857 | 1 | 8 | 2 | 4.666667 | 2.494438 | 0.534522 | 7 | 1 | 3 | 2.828427 | 0.5 | 0.071429 | 0.214286 | 0.202031 | null | -1 | false | 0 | true | 1 | null |
MCD00094 | Synthetic Macrocycle | Nc1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(O)(C(F)(F)F)CCCCCCO2 | PBJBCMWIKGTAQV-UHFFFAOYSA-N | C16H16F6N4O3 | null | Preclinical | 426.317 | 3.8254 | 7 | 2 | 0 | 107.29 | 8 | 0.034483 | 0.5625 | 0.103448 | 0.137931 | 0.448276 | 0 | 0 | 14 | 0.482759 | 0.071429 | 0.142857 | 0.071429 | 0.214286 | 0.666667 | 0 | 0 | 0 | 0.714286 | 0.071429 | 1 | 0 | 0.5 | 1 | 0.4 | 0 | 0.214286 | 0.642857 | 1 | 8 | 2 | 4.666667 | 2.494438 | 0.534522 | 7 | 1 | 3 | 2.828427 | 0.5 | 0.071429 | 0.214286 | 0.202031 | null | -1 | false | 0 | true | 2 | null |
MCD00095 | Synthetic Macrocycle | O=C1N[C@H](C(=O)O)Cc2cccc(c2)OC/C=C/COc2ccc([N+](=O)[O-])c1c2 | GSBDJNSXYKUYNP-IMLGJKEDSA-N | C20H18N2O7 | null | Preclinical | 398.371 | 2.3479 | 6 | 2 | 2 | 128 | 13 | 0.034483 | 0.2 | 0.241379 | 0.068966 | 0.310345 | 0 | 0 | 16 | 0.551724 | 0.0625 | 0.125 | 0.0625 | 0.1875 | 0.666667 | 0 | 1 | 0.1875 | 0.625 | 0.0625 | 1 | 0 | 0.5 | 1 | 0 | 0.333333 | 0.083333 | 0.416667 | 0 | 6 | 3 | 4 | 1.414214 | 0.353553 | 6 | 1 | 2 | 2 | 0.375 | 0.0625 | 0.125 | 0.125 | null | -1 | false | 0 | true | 1 | null |
MCD00096 | Synthetic Macrocycle | C[C@H]1CCCCC[C@](O)(C(F)(F)F)c2nnc(o2)-c2nc(c(C(F)(F)F)cc2N)O1 | DLWARPJOYKCFJR-VXJOIVPMSA-N | C17H18F6N4O3 | null | Preclinical | 440.344 | 4.2139 | 7 | 2 | 0 | 107.29 | 8 | 0.066667 | 0.588235 | 0.1 | 0.133333 | 0.433333 | 0 | 0 | 14 | 0.466667 | 0.142857 | 0.142857 | 0.071429 | 0.214286 | 0.666667 | 0 | 0 | 0 | 0.714286 | 0.142857 | 0.5 | 0 | 0.5 | 0.5 | 0.4 | 0 | 0.214286 | 0.642857 | 2 | 8 | 2 | 4.666667 | 2.494438 | 0.534522 | 5 | 1 | 2 | 1.732051 | 0.357143 | 0.071429 | 0.142857 | 0.123718 | null | -1 | false | 0 | true | 1 | null |
MCD00097 | Synthetic Macrocycle | O=C1N[C@H](C(=O)O)Cc2cccc(c2)OC/C=C/COc2cc(C(F)(F)F)c1cn2 | QPXAVWXAYAYZMU-PYKQWIPUSA-N | C20H17F3N2O5 | null | Preclinical | 422.359 | 2.8535 | 5 | 2 | 1 | 97.75 | 13 | 0.033333 | 0.25 | 0.166667 | 0.066667 | 0.333333 | 0 | 0 | 17 | 0.566667 | 0.058824 | 0.117647 | 0.058824 | 0.176471 | 0.666667 | 0 | 1 | 0.176471 | -0.058824 | 0.058824 | 1 | 0 | 0.5 | 1 | 0.166667 | 0.166667 | 0.083333 | 0.5 | 0 | 4 | 2 | 3 | 0.707107 | 0.235702 | 6 | 1 | 2 | 2 | 0.352941 | 0.058824 | 0.117647 | 0.117647 | null | -1 | false | 0 | true | 1 | null |
MCD00098 | Synthetic Macrocycle | [N-]=[N+]=Nc1cc2ccc1Oc1cc(cc(Br)c1O)CCNC(=O)CCNC(=O)CC2 | YQWNAKYARKZIHD-UHFFFAOYSA-N | C20H20BrN5O4 | null | Preclinical | 474.315 | 4 | 5 | 3 | 1 | 136.42 | 14 | 0 | 0.3 | 0.133333 | 0.166667 | 0.333333 | 0 | 0 | 18 | 0.6 | 0 | 0.055556 | 0.111111 | 0.166667 | 1.5 | 0 | 2 | 0.333333 | -0.111111 | 0.111111 | 1 | 0 | 0.333333 | 1 | 0 | 0.1 | 0.3 | 0.5 | 0 | 5 | 5 | 5 | 0 | 0 | 3 | 1 | 2 | 0.816497 | 0.166667 | 0.055556 | 0.111111 | 0.045361 | null | -1 | false | 0 | true | 2 | null |
MCD00099 | Synthetic Macrocycle | O=C1CCNC(=O)CCc2ccc(c([N+](=O)[O-])c2)Oc2cc(cc(Br)c2O)CCN1 | SXUIRPYMJKUCAW-UHFFFAOYSA-N | C20H20BrN3O6 | null | Preclinical | 478.299 | 2.9664 | 6 | 3 | 1 | 130.8 | 13 | 0 | 0.3 | 0.2 | 0.1 | 0.333333 | 0 | 0 | 18 | 0.6 | 0 | 0.055556 | 0.111111 | 0.166667 | 1.5 | 0 | 2 | 0.333333 | -0.111111 | 0.111111 | 1 | 0 | 0.333333 | 1 | 0 | 0.3 | 0.1 | 0.5 | 0 | 5 | 5 | 5 | 0 | 0 | 3 | 1 | 2 | 0.816497 | 0.166667 | 0.055556 | 0.111111 | 0.045361 | null | -1 | false | 0 | true | 2 | null |
MCD00100 | Synthetic Macrocycle | c1ccc2c(c1)c1cc[n+]2CCCC[n+]2ccc(c3ccccc32)NCCCCN1 | CSGSQQQPXYIAHO-UHFFFAOYSA-P | C26H30N4+2 | null | Preclinical | 398.554 | 4.666 | 2 | 2 | 0 | 31.82 | 16 | 0 | 0.307692 | 0 | 0.133333 | 0.133333 | 0 | 0 | 18 | 0.6 | 0 | 0 | 0.222222 | 0.222222 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 6 | 6 | 0 | 0 | 6 | 2 | 3.5 | 1.658312 | 0.333333 | 0.111111 | 0.194444 | 0.092128 | null | -1 | false | 0 | true | 1 | null |
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