sample_idx int64 503k 560k | fold stringclasses 1
value | smiles stringlengths 11 317 | adduct stringclasses 11
values | precursor_type null | ionmode null | precursor_mz float64 115 1.47k | collision_energy float64 15 75 | instrument_type null | spectrum_id null | rank int64 1 31.5k | n_candidates int64 2 31.5k | gt_score float64 -0.36 0.72 | top1_smiles stringlengths 8 317 | top1_score float64 -0.31 0.74 | top_candidates listlengths 2 50 | top_scores listlengths 2 50 | method stringclasses 4
values | display_name stringclasses 4
values | score_semantics stringclasses 1
value | zero_spectrum_embedding int64 0 0 ⌀ | tie_break_rule stringclasses 1
value | n_top_score_ties int64 1 3 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
506,647 | test | COc1c2ccoc2c(OC)c2c1ccc(=O)o2 | [M+H]+ | null | null | 247.0601 | 20 | null | null | 415 | 650 | 0.077716 | CC(=O)c1cc(=O)c(O)c2c(O)c(O)ccc2c1 | 0.144554 | [
"CC(=O)c1cc(=O)c(O)c2c(O)c(O)ccc2c1",
"CCOC(=O)Cc1ccc2c(=O)c(=O)c(=O)c2c1",
"O=C(O)c1ccc(O)c(Oc2ccc(O)cc2)c1",
"CC(=O)OC(C)c1ccc2c(=O)c(=O)c(=O)c2c1",
"O=C(c1cccc(O)c1)c1ccc(O)c(O)c1O",
"C=C(O)c1ccc2c(O)c(C(=O)O)ccc2c1O",
"Cc1ccc2cc(C(=O)O)cc(=O)c(O)c2c1O",
"C=C(O)c1ccc2ccc(C(=O)O)c(O)c2c1O",
"O=C(c... | [
0.1445540189743042,
0.1403919756412506,
0.1387975662946701,
0.1382305920124054,
0.13499461114406586,
0.13426724076271057,
0.13230010867118835,
0.13209666311740875,
0.1317080408334732,
0.13142679631710052,
0.13093416392803192,
0.13057637214660645,
0.13032373785972595,
0.12830357253551483,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,648 | test | COc1c2ccoc2c(OC)c2c1ccc(=O)o2 | [M+H]+ | null | null | 247.0601 | 20 | null | null | 451 | 650 | 0.058098 | CC(=O)c1cc(=O)c(O)c2c(O)c(O)ccc2c1 | 0.133468 | [
"CC(=O)c1cc(=O)c(O)c2c(O)c(O)ccc2c1",
"CCOC(=O)Cc1ccc2c(=O)c(=O)c(=O)c2c1",
"CC(=O)Oc1ccc2c(C(=O)O)c(O)ccc2c1",
"CC(=O)OC(C)c1ccc2c(=O)c(=O)c(=O)c2c1",
"O=C(O)c1ccc(O)c(Oc2ccc(O)cc2)c1",
"Cc1ccc2cc(C(=O)O)cc(=O)c(O)c2c1O",
"Cc1ccc2c(C(=O)O)c(O)ccc2c1C(=O)O",
"CC(=O)C1=C(CO)C(=O)c2cccc(O)c2C1=O",
"CO... | [
0.13346818089485168,
0.12412948906421661,
0.12239302694797516,
0.12083794176578522,
0.11952183395624161,
0.11850129812955856,
0.11342068761587143,
0.11210301518440247,
0.1117088571190834,
0.11135044693946838,
0.11088591814041138,
0.11011296510696411,
0.10959340631961823,
0.1094945818185806... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,649 | test | COc1c2ccoc2c(OC)c2c1ccc(=O)o2 | [M+H]+ | null | null | 247.0601 | 60 | null | null | 493 | 650 | 0.066795 | O=C(c1cccc(O)c1)c1ccc(O)c(O)c1O | 0.133379 | [
"O=C(c1cccc(O)c1)c1ccc(O)c(O)c1O",
"O=C(O)c1ccc(O)c(Oc2ccc(O)cc2)c1",
"CC(=O)c1cc(=O)c(O)c2c(O)c(O)ccc2c1",
"O=C(c1ccccc1)c1cc(O)c(O)c(O)c1O",
"O=C(O)c1occc(=O)c1OCc1ccccc1",
"O=C(c1cccc(O)c1)c1cc(O)c(O)c(O)c1",
"CCOC(=O)Cc1ccc2c(=O)c(=O)c(=O)c2c1",
"O=C(c1ccc(O)cc1)c1cc(O)c(O)c(O)c1",
"O=C(c1ccc(O)... | [
0.13337920606136322,
0.13271701335906982,
0.13182500004768372,
0.1290428340435028,
0.1284722238779068,
0.12808358669281006,
0.12769900262355804,
0.1276800036430359,
0.1269819736480713,
0.12559834122657776,
0.12557286024093628,
0.12546780705451965,
0.12546692788600922,
0.12470023334026337,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,650 | test | COc1c2ccoc2c(OC)c2c1ccc(=O)o2 | [M+H]+ | null | null | 247.0601 | 20 | null | null | 466 | 650 | 0.040884 | CC(=O)c1cc(=O)c(O)c2c(O)c(O)ccc2c1 | 0.122484 | [
"CC(=O)c1cc(=O)c(O)c2c(O)c(O)ccc2c1",
"CC(=O)Oc1ccc2c(C(=O)O)c(O)ccc2c1",
"CCOC(=O)Cc1ccc2c(=O)c(=O)c(=O)c2c1",
"CC(=O)OC(C)c1ccc2c(=O)c(=O)c(=O)c2c1",
"Cc1ccc2cc(C(=O)O)cc(=O)c(O)c2c1O",
"O=C(O)c1ccc(O)c(Oc2ccc(O)cc2)c1",
"COC(=O)c1cc(O)c2ccc(C(=O)O)cc2c1",
"Cc1ccc2c(C(=O)O)c(O)ccc2c1C(=O)O",
"CC(=... | [
0.12248360365629196,
0.11202283948659897,
0.11085675656795502,
0.10844942927360535,
0.10379599034786224,
0.10338568687438965,
0.10234040766954422,
0.10074763000011444,
0.0993770956993103,
0.09756866842508316,
0.09736873209476471,
0.09616441279649734,
0.09561236947774887,
0.0950678884983062... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,651 | test | COc1c2ccoc2c(OC)c2c1ccc(=O)o2 | [M+H]+ | null | null | 247.0601 | 45 | null | null | 493 | 650 | 0.054468 | CC(=O)c1cc(=O)c(O)c2c(O)c(O)ccc2c1 | 0.127521 | [
"CC(=O)c1cc(=O)c(O)c2c(O)c(O)ccc2c1",
"CC(=O)Oc1ccc2c(C(=O)O)c(O)ccc2c1",
"CCOC(=O)Cc1ccc2c(=O)c(=O)c(=O)c2c1",
"O=C(O)c1ccc(O)c(Oc2ccc(O)cc2)c1",
"Cc1ccc2cc(C(=O)O)cc(=O)c(O)c2c1O",
"CC(=O)OC(C)c1ccc2c(=O)c(=O)c(=O)c2c1",
"O=C(c1cccc(O)c1)c1ccc(O)c(O)c1O",
"O=C(O)c1ccc(OCc2ccccc2)c(=O)o1",
"COc1c(C... | [
0.12752051651477814,
0.11837229132652283,
0.11828133463859558,
0.11789347231388092,
0.11417320370674133,
0.11305510997772217,
0.11245602369308472,
0.11114589869976044,
0.11019566655158997,
0.10995664447546005,
0.10992474853992462,
0.1096523180603981,
0.10911566764116287,
0.1088785082101821... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,652 | test | O=C(c1cc(O)ccc1)c1c(O)cc(O)cc1O | [M-H]- | null | null | 245.04555 | 20 | null | null | 286 | 650 | 0.124771 | CC(=O)c1cc(=O)c(O)c2c(O)c(O)ccc2c1 | 0.182696 | [
"CC(=O)c1cc(=O)c(O)c2c(O)c(O)ccc2c1",
"CC(=O)Oc1ccc2c(C(=O)O)c(O)ccc2c1",
"O=C(O)c1ccc(O)c(Oc2ccc(O)cc2)c1",
"CCOC(=O)Cc1ccc2c(=O)c(=O)c(=O)c2c1",
"CC(=O)OC(C)c1ccc2c(=O)c(=O)c(=O)c2c1",
"O=C(O)c1occc(=O)c1OCc1ccccc1",
"O=C(O)c1ccc(O)cc1Oc1cccc(O)c1",
"Cc1ccc2c(C(=O)O)c(O)ccc2c1C(=O)O",
"Cc1ccc2cc(C... | [
0.18269631266593933,
0.17636941373348236,
0.17527760565280914,
0.17334023118019104,
0.16903267800807953,
0.16675199568271637,
0.16598813235759735,
0.1659519523382187,
0.16536501049995422,
0.16509725153446198,
0.16498754918575287,
0.16443847119808197,
0.16296055912971497,
0.1625118553638458... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,653 | test | O=C(c1cc(O)ccc1)c1c(O)cc(O)cc1O | [M-H]- | null | null | 245.04555 | 20 | null | null | 302 | 650 | 0.113105 | CC(=O)c1cc(=O)c(O)c2c(O)c(O)ccc2c1 | 0.186426 | [
"CC(=O)c1cc(=O)c(O)c2c(O)c(O)ccc2c1",
"CCOC(=O)Cc1ccc2c(=O)c(=O)c(=O)c2c1",
"CC(=O)Oc1ccc2c(C(=O)O)c(O)ccc2c1",
"CC(=O)OC(C)c1ccc2c(=O)c(=O)c(=O)c2c1",
"O=C(O)c1ccc(O)c(Oc2ccc(O)cc2)c1",
"Cc1ccc2cc(C(=O)O)cc(=O)c(O)c2c1O",
"Cc1oc(=O)c(-c2ccccc2)c(O)c1C(=O)O",
"Cc1ccc2c(C(=O)O)c(O)ccc2c1C(=O)O",
"C=C... | [
0.18642640113830566,
0.1730300337076187,
0.1726861596107483,
0.17224477231502533,
0.16750426590442657,
0.1666889488697052,
0.16426706314086914,
0.16422942280769348,
0.160871684551239,
0.1590958684682846,
0.15870143473148346,
0.15720447897911072,
0.15664862096309662,
0.15634143352508545,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,654 | test | O=C(c1cc(O)ccc1)c1c(O)cc(O)cc1O | [M-H]- | null | null | 245.04555 | 60 | null | null | 172 | 650 | 0.128851 | O=C(O)c1occc(=O)c1OCc1ccccc1 | 0.166009 | [
"O=C(O)c1occc(=O)c1OCc1ccccc1",
"O=C(c1cccc(O)c1)c1ccc(O)c(O)c1O",
"O=C(Oc1cccc(O)c1)c1c(O)cccc1O",
"O=C(Oc1cccc(O)c1)c1ccc(O)c(O)c1",
"O=C(O)c1ccc(O)c(Oc2ccc(O)cc2)c1",
"O=C(O)c1ccc(O)cc1Oc1cccc(O)c1",
"O=C(Oc1ccccc1)c1c(O)ccc(O)c1O",
"O=C(c1cccc(O)c1)c1cc(O)c(O)c(O)c1",
"O=C(Oc1ccc(O)cc1)Oc1ccc(O)... | [
0.16600948572158813,
0.16559219360351562,
0.1648983210325241,
0.16401036083698273,
0.16268260776996613,
0.16168466210365295,
0.1613970547914505,
0.15837326645851135,
0.15817555785179138,
0.15816909074783325,
0.15789544582366943,
0.15726274251937866,
0.1571987122297287,
0.15701356530189514,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,655 | test | O=C(c1cc(O)ccc1)c1c(O)cc(O)cc1O | [M-H]- | null | null | 245.04555 | 20 | null | null | 448 | 650 | 0.083982 | CC(=O)c1cc(=O)c(O)c2c(O)c(O)ccc2c1 | 0.182285 | [
"CC(=O)c1cc(=O)c(O)c2c(O)c(O)ccc2c1",
"CC(=O)Oc1ccc2c(C(=O)O)c(O)ccc2c1",
"CC(=O)OC(C)c1ccc2c(=O)c(=O)c(=O)c2c1",
"CCOC(=O)Cc1ccc2c(=O)c(=O)c(=O)c2c1",
"COC(=O)c1cc(O)c2ccc(C(=O)O)cc2c1",
"Cc1ccc2c(C(=O)O)c(O)ccc2c1C(=O)O",
"O=C(O)c1ccc(O)c(Oc2ccc(O)cc2)c1",
"Cc1ccc2cc(C(=O)O)cc(=O)c(O)c2c1O",
"Cc1o... | [
0.18228520452976227,
0.17000769078731537,
0.16113172471523285,
0.16090691089630127,
0.15803885459899902,
0.15711812674999237,
0.15558333694934845,
0.154791459441185,
0.15247415006160736,
0.15058469772338867,
0.14980289340019226,
0.14975333213806152,
0.1482590138912201,
0.147788867354393,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,656 | test | O=C(c1cc(O)ccc1)c1c(O)cc(O)cc1O | [M-H]- | null | null | 245.04555 | 45 | null | null | 260 | 650 | 0.127739 | O=C(O)c1occc(=O)c1OCc1ccccc1 | 0.174542 | [
"O=C(O)c1occc(=O)c1OCc1ccccc1",
"O=C(Oc1cccc(O)c1)c1c(O)cccc1O",
"CC(=O)C(C(=O)c1ccco1)C(=O)c1ccco1",
"O=C(Oc1ccccc1)c1c(O)ccc(O)c1O",
"O=C(Oc1ccc(O)cc1)Oc1ccc(O)cc1",
"O=C(O)c1ccc(O)cc1Oc1cccc(O)c1",
"O=C(O)OOc1ccccc1Oc1ccccc1",
"O=C(Oc1cccc(O)c1)c1ccc(O)c(O)c1",
"O=C(c1cccc(O)c1)c1ccc(O)c(O)c1O",
... | [
0.17454206943511963,
0.1703394204378128,
0.16860191524028778,
0.1668974608182907,
0.1668863445520401,
0.16668324172496796,
0.16544204950332642,
0.1654282659292221,
0.16468185186386108,
0.16333149373531342,
0.16250692307949066,
0.16220681369304657,
0.1617860198020935,
0.16159671545028687,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,657 | test | COc1c2ccoc2c(OC)c2c1ccc(=O)o2 | [M+H]+ | null | null | 247.0601 | 20 | null | null | 389 | 650 | 0.080076 | CC(=O)c1cc(=O)c(O)c2c(O)c(O)ccc2c1 | 0.153693 | [
"CC(=O)c1cc(=O)c(O)c2c(O)c(O)ccc2c1",
"CCOC(=O)Cc1ccc2c(=O)c(=O)c(=O)c2c1",
"CC(=O)OC(C)c1ccc2c(=O)c(=O)c(=O)c2c1",
"CC(=O)Oc1ccc2c(C(=O)O)c(O)ccc2c1",
"Cc1ccc2cc(C(=O)O)cc(=O)c(O)c2c1O",
"O=C(O)c1ccc(O)c(Oc2ccc(O)cc2)c1",
"C=C(O)c1ccc2c(O)c(C(=O)O)ccc2c1O",
"C=C(O)c1ccc2ccc(C(=O)O)c(O)c2c1O",
"Cc1c... | [
0.15369339287281036,
0.14511016011238098,
0.1450534462928772,
0.13944754004478455,
0.13891273736953735,
0.13807983696460724,
0.13676755130290985,
0.13456721603870392,
0.1331150233745575,
0.1329316645860672,
0.13179633021354675,
0.13170763850212097,
0.1312035769224167,
0.13097311556339264,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,658 | test | COc1c2ccoc2c(OC)c2c1ccc(=O)o2 | [M+H]+ | null | null | 247.0601 | 20 | null | null | 446 | 650 | 0.064802 | CC(=O)c1cc(=O)c(O)c2c(O)c(O)ccc2c1 | 0.146247 | [
"CC(=O)c1cc(=O)c(O)c2c(O)c(O)ccc2c1",
"CC(=O)Oc1ccc2c(C(=O)O)c(O)ccc2c1",
"CCOC(=O)Cc1ccc2c(=O)c(=O)c(=O)c2c1",
"CC(=O)OC(C)c1ccc2c(=O)c(=O)c(=O)c2c1",
"Cc1ccc2cc(C(=O)O)cc(=O)c(O)c2c1O",
"Cc1ccc2c(C(=O)O)c(O)ccc2c1C(=O)O",
"COC(=O)c1cc(O)c2ccc(C(=O)O)cc2c1",
"O=C(O)c1ccc(O)c(Oc2ccc(O)cc2)c1",
"COc1... | [
0.14624662697315216,
0.13771487772464752,
0.13256850838661194,
0.130791574716568,
0.12795157730579376,
0.12716828286647797,
0.12497856467962265,
0.12468899041414261,
0.12052369117736816,
0.1204439178109169,
0.11878253519535065,
0.11851485818624496,
0.11795786023139954,
0.11785509437322617,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,659 | test | COc1c2ccoc2c(OC)c2c1ccc(=O)o2 | [M+H]+ | null | null | 247.0601 | 30 | null | null | 492 | 650 | 0.06077 | CC(=O)c1cc(=O)c(O)c2c(O)c(O)ccc2c1 | 0.147431 | [
"CC(=O)c1cc(=O)c(O)c2c(O)c(O)ccc2c1",
"CC(=O)Oc1ccc2c(C(=O)O)c(O)ccc2c1",
"CCOC(=O)Cc1ccc2c(=O)c(=O)c(=O)c2c1",
"CC(=O)OC(C)c1ccc2c(=O)c(=O)c(=O)c2c1",
"O=C(O)c1ccc(O)c(Oc2ccc(O)cc2)c1",
"COC(=O)c1cc(O)c2ccc(C(=O)O)cc2c1",
"Cc1ccc2c(C(=O)O)c(O)ccc2c1C(=O)O",
"Cc1ccc2cc(C(=O)O)cc(=O)c(O)c2c1O",
"COc1... | [
0.1474313735961914,
0.13881942629814148,
0.13153086602687836,
0.12868082523345947,
0.1284898817539215,
0.12792809307575226,
0.12663470208644867,
0.12590552866458893,
0.1232312023639679,
0.12205126881599426,
0.11997520923614502,
0.11908707022666931,
0.11878466606140137,
0.11877007782459259,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,660 | test | COc1c2ccoc2c(OC)c2c1ccc(=O)o2 | [M+H]+ | null | null | 247.0601 | 60 | null | null | 474 | 650 | 0.081893 | CC(=O)c1cc(=O)c(O)c2c(O)c(O)ccc2c1 | 0.150274 | [
"CC(=O)c1cc(=O)c(O)c2c(O)c(O)ccc2c1",
"O=C(O)c1ccc(O)c(Oc2ccc(O)cc2)c1",
"CC(=O)Oc1ccc2c(C(=O)O)c(O)ccc2c1",
"O=C(c1cccc(O)c1)c1ccc(O)c(O)c1O",
"O=C(O)c1occc(=O)c1OCc1ccccc1",
"CCOC(=O)Cc1ccc2c(=O)c(=O)c(=O)c2c1",
"O=C(Oc1cccc(O)c1)c1c(O)cccc1O",
"O=C(O)c1ccc(O)cc1Oc1cccc(O)c1",
"O=C(c1ccc(O)c(O)c1)... | [
0.15027423202991486,
0.1478574275970459,
0.1459730714559555,
0.1452072411775589,
0.14456705749034882,
0.14351047575473785,
0.1413261592388153,
0.14098557829856873,
0.14088837802410126,
0.13940292596817017,
0.13930556178092957,
0.1390628218650818,
0.13901327550411224,
0.1381479650735855,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,661 | test | COc1c2ccoc2c(OC)c2c1ccc(=O)o2 | [M+H]+ | null | null | 247.0601 | 20 | null | null | 387 | 650 | 0.048921 | CC(=O)c1cc(=O)c(O)c2c(O)c(O)ccc2c1 | 0.139253 | [
"CC(=O)c1cc(=O)c(O)c2c(O)c(O)ccc2c1",
"CC(=O)Oc1ccc2c(C(=O)O)c(O)ccc2c1",
"CC(=O)OC(C)c1ccc2c(=O)c(=O)c(=O)c2c1",
"CCOC(=O)Cc1ccc2c(=O)c(=O)c(=O)c2c1",
"Cc1ccc2c(C(=O)O)c(O)ccc2c1C(=O)O",
"COc1cc(O)c2c(O)c3c(cc2c1)COC3=O",
"COC(=O)c1cc(O)c2ccc(C(=O)O)cc2c1",
"Cc1ccc2cc(C(=O)O)cc(=O)c(O)c2c1O",
"CC1C... | [
0.13925307989120483,
0.12989145517349243,
0.12217582762241364,
0.12036162614822388,
0.11753688752651215,
0.11713568866252899,
0.11681133508682251,
0.11495587229728699,
0.11412790417671204,
0.11399857699871063,
0.11146974563598633,
0.11123476922512054,
0.1100199893116951,
0.1086923032999038... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,662 | test | COc1c2ccoc2c(OC)c2c1ccc(=O)o2 | [M+H]+ | null | null | 247.0601 | 45 | null | null | 487 | 650 | 0.057733 | CC(=O)c1cc(=O)c(O)c2c(O)c(O)ccc2c1 | 0.136339 | [
"CC(=O)c1cc(=O)c(O)c2c(O)c(O)ccc2c1",
"CC(=O)Oc1ccc2c(C(=O)O)c(O)ccc2c1",
"CCOC(=O)Cc1ccc2c(=O)c(=O)c(=O)c2c1",
"Cc1ccc2cc(C(=O)O)cc(=O)c(O)c2c1O",
"O=C(O)c1ccc(O)c(Oc2ccc(O)cc2)c1",
"CC(=O)OC(C)c1ccc2c(=O)c(=O)c(=O)c2c1",
"Cc1ccc2c(C(=O)O)c(O)ccc2c1C(=O)O",
"COC(=O)c1cc(O)c2ccc(C(=O)O)cc2c1",
"O=C(... | [
0.13633877038955688,
0.12857972085475922,
0.123244509100914,
0.12064463645219803,
0.1198987364768982,
0.11933189630508423,
0.11844012141227722,
0.1171572133898735,
0.11525129526853561,
0.11495928466320038,
0.11216308176517487,
0.1119687408208847,
0.11190015822649002,
0.11128716915845871,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,663 | test | COc1c2ccoc2c(OC)c2c1ccc(=O)o2 | [M+H]+ | null | null | 247.0601 | 60 | null | null | 474 | 650 | 0.081916 | CC(=O)c1cc(=O)c(O)c2c(O)c(O)ccc2c1 | 0.150311 | [
"CC(=O)c1cc(=O)c(O)c2c(O)c(O)ccc2c1",
"O=C(O)c1ccc(O)c(Oc2ccc(O)cc2)c1",
"CC(=O)Oc1ccc2c(C(=O)O)c(O)ccc2c1",
"O=C(c1cccc(O)c1)c1ccc(O)c(O)c1O",
"O=C(O)c1occc(=O)c1OCc1ccccc1",
"CCOC(=O)Cc1ccc2c(=O)c(=O)c(=O)c2c1",
"O=C(Oc1cccc(O)c1)c1c(O)cccc1O",
"O=C(O)c1ccc(O)cc1Oc1cccc(O)c1",
"O=C(c1ccc(O)c(O)c1)... | [
0.15031097829341888,
0.147881880402565,
0.14601777493953705,
0.14520977437496185,
0.14457914233207703,
0.1435398906469345,
0.14133790135383606,
0.14100344479084015,
0.14089801907539368,
0.13941971957683563,
0.13932055234909058,
0.13906903564929962,
0.13901813328266144,
0.13814778625965118,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,664 | test | COc1c2ccoc2c(OC)c2c1ccc(=O)o2 | [M+H]+ | null | null | 247.0601 | 20 | null | null | 387 | 650 | 0.048889 | CC(=O)c1cc(=O)c(O)c2c(O)c(O)ccc2c1 | 0.139203 | [
"CC(=O)c1cc(=O)c(O)c2c(O)c(O)ccc2c1",
"CC(=O)Oc1ccc2c(C(=O)O)c(O)ccc2c1",
"CC(=O)OC(C)c1ccc2c(=O)c(=O)c(=O)c2c1",
"CCOC(=O)Cc1ccc2c(=O)c(=O)c(=O)c2c1",
"Cc1ccc2c(C(=O)O)c(O)ccc2c1C(=O)O",
"COc1cc(O)c2c(O)c3c(cc2c1)COC3=O",
"COC(=O)c1cc(O)c2ccc(C(=O)O)cc2c1",
"Cc1ccc2cc(C(=O)O)cc(=O)c(O)c2c1O",
"CC1C... | [
0.13920310139656067,
0.12985408306121826,
0.12213213741779327,
0.12031713873147964,
0.11749540269374847,
0.11710016429424286,
0.11677718907594681,
0.11490160971879959,
0.11409922689199448,
0.11395890265703201,
0.11143997311592102,
0.11118325591087341,
0.10998968780040741,
0.108651056885719... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,665 | test | O=C(c1ccc(O)cc1)c1c(O)cc(O)cc1O | [M-H]- | null | null | 245.04555 | 20 | null | null | 151 | 649 | 0.128259 | O=C(O)c1occc(=O)c1OCc1ccccc1 | 0.167038 | [
"O=C(O)c1occc(=O)c1OCc1ccccc1",
"O=C(O)OOc1ccccc1Oc1ccccc1",
"O=C(Oc1cccc(O)c1)c1c(O)cccc1O",
"O=C(Oc1ccccc1)c1c(O)ccc(O)c1O",
"O=C(c1cccc(O)c1)c1ccc(O)c(O)c1O",
"O=C(O)c1ccc(O)cc1Oc1cccc(O)c1",
"O=C(Oc1cccc(O)c1)c1ccc(O)c(O)c1",
"CC(=O)C(C(=O)c1ccco1)C(=O)c1ccco1",
"O=C(Oc1ccc(O)cc1)Oc1ccc(O)cc1",
... | [
0.16703808307647705,
0.1603352278470993,
0.1601361483335495,
0.15714624524116516,
0.1570574939250946,
0.15680602192878723,
0.1559866964817047,
0.1555681675672531,
0.15539789199829102,
0.1549059897661209,
0.15453797578811646,
0.1538868397474289,
0.15321721136569977,
0.15277212858200073,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,666 | test | O=C(c1ccc(O)cc1)c1c(O)cc(O)cc1O | [M-H]- | null | null | 245.04555 | 20 | null | null | 162 | 649 | 0.133985 | O=C(O)c1occc(=O)c1OCc1ccccc1 | 0.176209 | [
"O=C(O)c1occc(=O)c1OCc1ccccc1",
"O=C(Oc1cccc(O)c1)c1c(O)cccc1O",
"O=C(Oc1ccc(O)cc1)Oc1ccc(O)cc1",
"O=C(O)c1ccc(O)cc1Oc1cccc(O)c1",
"O=C(Oc1cccc(O)c1)c1ccc(O)c(O)c1",
"O=C(Oc1ccccc1)c1c(O)ccc(O)c1O",
"O=C(c1cccc(O)c1)c1ccc(O)c(O)c1O",
"O=C(O)OOc1ccccc1Oc1ccccc1",
"CC(=O)C(C(=O)c1ccco1)C(=O)c1ccco1",
... | [
0.1762091964483261,
0.1696547567844391,
0.16606731712818146,
0.1654449999332428,
0.16544140875339508,
0.16447384655475616,
0.16436904668807983,
0.1640944480895996,
0.16360655426979065,
0.16256681084632874,
0.1608874797821045,
0.1607525497674942,
0.1601259410381317,
0.1599988341331482,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,667 | test | O=C(c1ccc(O)cc1)c1c(O)cc(O)cc1O | [M-H]- | null | null | 245.04555 | 60 | null | null | 129 | 649 | 0.144773 | CC(=O)C(C(=O)c1ccco1)C(=O)c1ccco1 | 0.196372 | [
"CC(=O)C(C(=O)c1ccco1)C(=O)c1ccco1",
"O=C(OCc1occc(=O)c1O)c1ccccc1",
"O=C(OCC(=O)c1ccco1)c1cccc(O)c1",
"O=C(O)COc1ccccc1C(=O)c1ccco1",
"O=C(O)c1occc(=O)c1OCc1ccccc1",
"O=C(OCc1cc(=O)c(O)co1)c1ccccc1",
"O=C(O)c1ccccc1C(=O)OCc1ccco1",
"O=C(Oc1cccc(O)c1)c1c(O)cccc1O",
"O=C(Oc1ccccc1)c1c(O)ccc(O)c1O",
... | [
0.19637206196784973,
0.1919831782579422,
0.1907396763563156,
0.1829811930656433,
0.1781180053949356,
0.17807957530021667,
0.17782744765281677,
0.17763496935367584,
0.17738711833953857,
0.17649784684181213,
0.17632022500038147,
0.17594657838344574,
0.1751817762851715,
0.17244689166545868,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,668 | test | O=C(c1ccc(O)cc1)c1c(O)cc(O)cc1O | [M-H]- | null | null | 245.04555 | 30 | null | null | 109 | 649 | 0.147187 | O=C(O)c1occc(=O)c1OCc1ccccc1 | 0.179276 | [
"O=C(O)c1occc(=O)c1OCc1ccccc1",
"O=C(Oc1ccccc1)c1c(O)ccc(O)c1O",
"O=C(Oc1cccc(O)c1)c1c(O)cccc1O",
"CC(=O)C(C(=O)c1ccco1)C(=O)c1ccco1",
"O=C(c1cccc(O)c1)c1ccc(O)c(O)c1O",
"O=C(Oc1cccc(O)c1)c1ccc(O)c(O)c1",
"O=C(Oc1ccccc1)c1ccc(O)c(O)c1O",
"O=C(O)c1ccc(O)cc1Oc1cccc(O)c1",
"O=C(Oc1ccc(O)cc1)Oc1ccc(O)cc... | [
0.17927592992782593,
0.1768227517604828,
0.1762860268354416,
0.17401988804340363,
0.17350542545318604,
0.17348545789718628,
0.1723877191543579,
0.17056520283222198,
0.17053614556789398,
0.1690172553062439,
0.16854742169380188,
0.16740906238555908,
0.166667640209198,
0.16617907583713531,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,669 | test | O=C(c1ccc(O)cc1)c1c(O)cc(O)cc1O | [M-H]- | null | null | 245.04555 | 20 | null | null | 276 | 649 | 0.107008 | CC(=O)c1cc(=O)c(O)c2c(O)c(O)ccc2c1 | 0.165928 | [
"CC(=O)c1cc(=O)c(O)c2c(O)c(O)ccc2c1",
"CC(=O)Oc1ccc2c(C(=O)O)c(O)ccc2c1",
"O=C(O)c1ccc(O)c(Oc2ccc(O)cc2)c1",
"O=C(O)c1occc(=O)c1OCc1ccccc1",
"CCOC(=O)Cc1ccc2c(=O)c(=O)c(=O)c2c1",
"COc1c(CC(=O)Oc2ccccc2)c(=O)c1=O",
"COC(=O)c1cc(O)c2ccc(C(=O)O)cc2c1",
"O=C(O)c1ccc(OCc2ccccc2)c(=O)o1",
"Cc1ccc2c(C(=O)O... | [
0.16592788696289062,
0.1613224297761917,
0.1560141146183014,
0.15231671929359436,
0.1518649458885193,
0.15146684646606445,
0.1508581042289734,
0.14836281538009644,
0.14795178174972534,
0.14648348093032837,
0.14516878128051758,
0.14491026103496552,
0.14456382393836975,
0.14265790581703186,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,670 | test | O=C(c1ccc(O)cc1)c1c(O)cc(O)cc1O | [M-H]- | null | null | 245.04555 | 30 | null | null | 109 | 649 | 0.148831 | O=C(O)c1occc(=O)c1OCc1ccccc1 | 0.180475 | [
"O=C(O)c1occc(=O)c1OCc1ccccc1",
"O=C(Oc1ccccc1)c1c(O)ccc(O)c1O",
"O=C(Oc1cccc(O)c1)c1c(O)cccc1O",
"CC(=O)C(C(=O)c1ccco1)C(=O)c1ccco1",
"O=C(c1cccc(O)c1)c1ccc(O)c(O)c1O",
"O=C(Oc1cccc(O)c1)c1ccc(O)c(O)c1",
"O=C(Oc1ccccc1)c1ccc(O)c(O)c1O",
"O=C(Oc1ccc(O)cc1)Oc1ccc(O)cc1",
"O=C(O)c1ccc(O)cc1Oc1cccc(O)c... | [
0.18047459423542023,
0.17846709489822388,
0.17779752612113953,
0.1751950979232788,
0.1751166582107544,
0.17501723766326904,
0.17401574552059174,
0.17201349139213562,
0.17198078334331512,
0.17054899036884308,
0.1697859913110733,
0.1686483770608902,
0.16819721460342407,
0.16761162877082825,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,671 | test | O=C(c1ccc(O)cc1)c1c(O)cc(O)cc1O | [M-H]- | null | null | 245.04555 | 20 | null | null | 276 | 649 | 0.107692 | CC(=O)c1cc(=O)c(O)c2c(O)c(O)ccc2c1 | 0.166631 | [
"CC(=O)c1cc(=O)c(O)c2c(O)c(O)ccc2c1",
"CC(=O)Oc1ccc2c(C(=O)O)c(O)ccc2c1",
"O=C(O)c1ccc(O)c(Oc2ccc(O)cc2)c1",
"O=C(O)c1occc(=O)c1OCc1ccccc1",
"CCOC(=O)Cc1ccc2c(=O)c(=O)c(=O)c2c1",
"COc1c(CC(=O)Oc2ccccc2)c(=O)c1=O",
"COC(=O)c1cc(O)c2ccc(C(=O)O)cc2c1",
"O=C(O)c1ccc(OCc2ccccc2)c(=O)o1",
"Cc1ccc2c(C(=O)O... | [
0.16663071513175964,
0.16181553900241852,
0.15651361644268036,
0.15260876715183258,
0.15254566073417664,
0.15198872983455658,
0.15126530826091766,
0.14863653481006622,
0.14857566356658936,
0.14723514020442963,
0.14593949913978577,
0.1453212946653366,
0.14467602968215942,
0.142924964427948,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,672 | test | O=C(c1ccc(O)cc1)c1c(O)cc(O)cc1O | [M-H]- | null | null | 245.04555 | 60 | null | null | 122 | 649 | 0.150223 | CC(=O)C(C(=O)c1ccco1)C(=O)c1ccco1 | 0.198927 | [
"CC(=O)C(C(=O)c1ccco1)C(=O)c1ccco1",
"O=C(OCc1occc(=O)c1O)c1ccccc1",
"O=C(OCC(=O)c1ccco1)c1cccc(O)c1",
"O=C(O)COc1ccccc1C(=O)c1ccco1",
"O=C(Oc1ccccc1)c1c(O)ccc(O)c1O",
"O=C(Oc1cccc(O)c1)c1c(O)cccc1O",
"O=C(O)c1occc(=O)c1OCc1ccccc1",
"O=C(Oc1ccc(O)cc1)Oc1ccc(O)cc1",
"O=C(OCc1cc(=O)c(O)co1)c1ccccc1",
... | [
0.19892749190330505,
0.19489318132400513,
0.19395878911018372,
0.18520069122314453,
0.18256480991840363,
0.18245546519756317,
0.18192331492900848,
0.18081308901309967,
0.18049810826778412,
0.18040595948696136,
0.18028633296489716,
0.1802615374326706,
0.1773533970117569,
0.17689248919487,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,673 | test | S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl | [M-H]- | null | null | 309.9978 | 20 | null | null | 1 | 329 | 0.144133 | S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl | 0.144133 | [
"S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl",
"C1=CC=C(C=C1)N(CCC#N)C2=NC(=C(S2)CCl)Cl",
"CCC(C1=CC(=C(C=C1)Cl)Cl)N2C(=CNC2=S)C#N",
"CCCNC1=C(C=CC(=N1)C2=C(SC(=C2)Cl)Cl)C#N",
"CCCNC1=C(C=C(C(=N1)C2=CC=C(S2)C#N)Cl)Cl",
"CC1=C(C(=NN1CC2=C(C=C(C=C2)Cl)Cl)C)N=C=S",
"CC1=NSC(=C1C#N)NCCC2=C(C=C(C=C2)Cl)Cl",
"CC1=C(C(=N... | [
0.1441328376531601,
0.0600588321685791,
0.05902319774031639,
0.056398652493953705,
0.05124066025018692,
0.043416112661361694,
0.043371185660362244,
0.04332617297768593,
0.03992408141493797,
0.03978586941957474,
0.03970847278833389,
0.03944430500268936,
0.037492237985134125,
0.0369183272123... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,674 | test | S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl | [M-H]- | null | null | 309.9978 | 20 | null | null | 1 | 329 | 0.144538 | S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl | 0.144538 | [
"S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl",
"CCC(C1=CC(=C(C=C1)Cl)Cl)N2C(=CNC2=S)C#N",
"C1=CC=C(C=C1)N(CCC#N)C2=NC(=C(S2)CCl)Cl",
"CCCNC1=C(C=CC(=N1)C2=C(SC(=C2)Cl)Cl)C#N",
"CCCNC1=C(C=C(C(=N1)C2=CC=C(S2)C#N)Cl)Cl",
"CC1=C(C(=NC=C1)SC2=CC(=C(C=C2)Cl)Cl)C(=N)N",
"CC1=NSC(=C1C#N)NCCC2=C(C=C(C=C2)Cl)Cl",
"CC1=C(C(... | [
0.14453794062137604,
0.06276045739650726,
0.06266561150550842,
0.05905831605195999,
0.053485993295907974,
0.047383520752191544,
0.04607706889510155,
0.04381859675049782,
0.04349498823285103,
0.043364133685827255,
0.042893167585134506,
0.042191606014966965,
0.04117560759186745,
0.0408672392... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,675 | test | S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl | [M-H]- | null | null | 309.9978 | 60 | null | null | 1 | 329 | 0.157626 | S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl | 0.157626 | [
"S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl",
"C1=CC=C(C=C1)N(CCC#N)C2=NC(=C(S2)CCl)Cl",
"CCC(C1=CC(=C(C=C1)Cl)Cl)N2C(=CNC2=S)C#N",
"CCCNC1=C(C=CC(=N1)C2=C(SC(=C2)Cl)Cl)C#N",
"CCCNC1=C(C=C(C(=N1)C2=CC=C(S2)C#N)Cl)Cl",
"CC1=NSC(=C1C#N)NCCC2=C(C=C(C=C2)Cl)Cl",
"CC1=C(C(=NC=C1)SC2=CC(=C(C=C2)Cl)Cl)C(=N)N",
"CC1=CC(=... | [
0.15762639045715332,
0.07689347118139267,
0.07388535141944885,
0.07335854321718216,
0.06689032912254333,
0.06202052906155586,
0.05742603540420532,
0.05427657812833786,
0.05334717407822609,
0.05184294283390045,
0.05140785500407219,
0.0498473159968853,
0.04927481710910797,
0.0485528931021690... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,676 | test | S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl | [M-H]- | null | null | 309.9978 | 15 | null | null | 1 | 329 | 0.140321 | S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl | 0.140321 | [
"S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl",
"C1=CC=C(C=C1)N(CCC#N)C2=NC(=C(S2)CCl)Cl",
"CCC(C1=CC(=C(C=C1)Cl)Cl)N2C(=CNC2=S)C#N",
"CCCNC1=C(C=CC(=N1)C2=C(SC(=C2)Cl)Cl)C#N",
"CCCNC1=C(C=C(C(=N1)C2=CC=C(S2)C#N)Cl)Cl",
"CC1=C(C(=NC=C1)SC2=CC(=C(C=C2)Cl)Cl)C(=N)N",
"CC1=NSC(=C1C#N)NCCC2=C(C=C(C=C2)Cl)Cl",
"C1=CC(=C... | [
0.1403210461139679,
0.05662376433610916,
0.05579318851232529,
0.05094187706708908,
0.04681764170527458,
0.040580324828624725,
0.04004273563623428,
0.037373900413513184,
0.03711995482444763,
0.036738015711307526,
0.036234792321920395,
0.03602548688650131,
0.0356077142059803,
0.0348758064210... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,677 | test | S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl | [M-H]- | null | null | 309.9978 | 20 | null | null | 1 | 329 | 0.14792 | S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl | 0.14792 | [
"S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl",
"C1=CC=C(C=C1)N(CCC#N)C2=NC(=C(S2)CCl)Cl",
"CCC(C1=CC(=C(C=C1)Cl)Cl)N2C(=CNC2=S)C#N",
"CCCNC1=C(C=CC(=N1)C2=C(SC(=C2)Cl)Cl)C#N",
"CCCNC1=C(C=C(C(=N1)C2=CC=C(S2)C#N)Cl)Cl",
"CC1=NSC(=C1C#N)NCCC2=C(C=C(C=C2)Cl)Cl",
"CC1=C(C(=NC=C1)SC2=CC(=C(C=C2)Cl)Cl)C(=N)N",
"C1=CC(=C... | [
0.14792028069496155,
0.0637250542640686,
0.061755724251270294,
0.057242609560489655,
0.05306180566549301,
0.04794497787952423,
0.046395331621170044,
0.04297903925180435,
0.04211119934916496,
0.040499329566955566,
0.040278658270835876,
0.03985842317342758,
0.039709512144327164,
0.0394664593... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,678 | test | S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl | [M-H]- | null | null | 309.9978 | 15 | null | null | 1 | 329 | 0.140214 | S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl | 0.140214 | [
"S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl",
"C1=CC=C(C=C1)N(CCC#N)C2=NC(=C(S2)CCl)Cl",
"CCC(C1=CC(=C(C=C1)Cl)Cl)N2C(=CNC2=S)C#N",
"CCCNC1=C(C=CC(=N1)C2=C(SC(=C2)Cl)Cl)C#N",
"CCCNC1=C(C=C(C(=N1)C2=CC=C(S2)C#N)Cl)Cl",
"CC1=C(C(=NC=C1)SC2=CC(=C(C=C2)Cl)Cl)C(=N)N",
"CC1=NSC(=C1C#N)NCCC2=C(C=C(C=C2)Cl)Cl",
"C1=CC(=C... | [
0.14021426439285278,
0.05662553384900093,
0.05586034059524536,
0.05097821354866028,
0.0468374527990818,
0.04063642770051956,
0.04003160446882248,
0.03740327060222626,
0.037196554243564606,
0.03677130490541458,
0.03645901009440422,
0.036104075610637665,
0.035652801394462585,
0.0349009111523... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,679 | test | S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl | [M-H]- | null | null | 309.9978 | 20 | null | null | 1 | 329 | 0.14769 | S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl | 0.14769 | [
"S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl",
"C1=CC=C(C=C1)N(CCC#N)C2=NC(=C(S2)CCl)Cl",
"CCC(C1=CC(=C(C=C1)Cl)Cl)N2C(=CNC2=S)C#N",
"CCCNC1=C(C=CC(=N1)C2=C(SC(=C2)Cl)Cl)C#N",
"CCCNC1=C(C=C(C(=N1)C2=CC=C(S2)C#N)Cl)Cl",
"CC1=NSC(=C1C#N)NCCC2=C(C=C(C=C2)Cl)Cl",
"CC1=C(C(=NC=C1)SC2=CC(=C(C=C2)Cl)Cl)C(=N)N",
"C1=CC(=C... | [
0.147689551115036,
0.06389372795820236,
0.06217264384031296,
0.05771420896053314,
0.053362783044576645,
0.048051249235868454,
0.046905484050512314,
0.043404657393693924,
0.04255102947354317,
0.041061170399188995,
0.040654923766851425,
0.04057938978075981,
0.040394097566604614,
0.0399912483... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,680 | test | S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl | [M-H]- | null | null | 309.9978 | 60 | null | null | 1 | 329 | 0.157672 | S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl | 0.157672 | [
"S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl",
"C1=CC=C(C=C1)N(CCC#N)C2=NC(=C(S2)CCl)Cl",
"CCC(C1=CC(=C(C=C1)Cl)Cl)N2C(=CNC2=S)C#N",
"CCCNC1=C(C=CC(=N1)C2=C(SC(=C2)Cl)Cl)C#N",
"CCCNC1=C(C=C(C(=N1)C2=CC=C(S2)C#N)Cl)Cl",
"CC1=NSC(=C1C#N)NCCC2=C(C=C(C=C2)Cl)Cl",
"CC1=C(C(=NC=C1)SC2=CC(=C(C=C2)Cl)Cl)C(=N)N",
"CC1=CC(=... | [
0.15767234563827515,
0.07706529647111893,
0.07419195771217346,
0.07372095435857773,
0.06714711338281631,
0.06215983256697655,
0.05780695378780365,
0.05463234707713127,
0.05368828773498535,
0.052053775638341904,
0.05162876471877098,
0.050152428448200226,
0.04965690150856972,
0.0489475764334... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,681 | test | S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl | [M+Cl]- | null | null | 345.97447 | 20 | null | null | 1 | 329 | 0.145624 | S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl | 0.145624 | [
"S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl",
"C1=CC=C(C=C1)N(CCC#N)C2=NC(=C(S2)CCl)Cl",
"CCC(C1=CC(=C(C=C1)Cl)Cl)N2C(=CNC2=S)C#N",
"CCCNC1=C(C=CC(=N1)C2=C(SC(=C2)Cl)Cl)C#N",
"CCCNC1=C(C=C(C(=N1)C2=CC=C(S2)C#N)Cl)Cl",
"CC1=C(C(=NN1CC2=C(C=C(C=C2)Cl)Cl)C)N=C=S",
"CC1=NSC(=C1C#N)NCCC2=C(C=C(C=C2)Cl)Cl",
"CC1=C(C(=N... | [
0.1456243097782135,
0.058188945055007935,
0.05599769204854965,
0.05420134216547012,
0.04950369894504547,
0.0436723567545414,
0.041565485298633575,
0.040828637778759,
0.03816134110093117,
0.03788480535149574,
0.03728470951318741,
0.036856599152088165,
0.03581627458333969,
0.0356739051640033... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,682 | test | S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl | [M+Cl]- | null | null | 345.97447 | 20 | null | null | 1 | 329 | 0.139535 | S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl | 0.139535 | [
"S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl",
"C1=CC=C(C=C1)N(CCC#N)C2=NC(=C(S2)CCl)Cl",
"CCC(C1=CC(=C(C=C1)Cl)Cl)N2C(=CNC2=S)C#N",
"CCCNC1=C(C=CC(=N1)C2=C(SC(=C2)Cl)Cl)C#N",
"CCCNC1=C(C=C(C(=N1)C2=CC=C(S2)C#N)Cl)Cl",
"CC1=C(C(=NN1CC2=C(C=C(C=C2)Cl)Cl)C)N=C=S",
"CC1=C(C(=NN1CC2=C(C=CC=C2Cl)Cl)C)N=C=S",
"CC1=C(C(=... | [
0.13953503966331482,
0.053147852420806885,
0.05275166034698486,
0.05022966489195824,
0.045445531606674194,
0.04518212378025055,
0.03826003521680832,
0.038021236658096313,
0.03740303963422775,
0.0373409204185009,
0.03602749854326248,
0.03596515208482742,
0.03579489886760712,
0.0352867990732... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,683 | test | S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl | [M+Cl]- | null | null | 345.97447 | 60 | null | null | 1 | 329 | 0.15807 | S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl | 0.15807 | [
"S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl",
"C1=CC=C(C=C1)N(CCC#N)C2=NC(=C(S2)CCl)Cl",
"CCC(C1=CC(=C(C=C1)Cl)Cl)N2C(=CNC2=S)C#N",
"CCCNC1=C(C=CC(=N1)C2=C(SC(=C2)Cl)Cl)C#N",
"CCCNC1=C(C=C(C(=N1)C2=CC=C(S2)C#N)Cl)Cl",
"CC1=NSC(=C1C#N)NCCC2=C(C=C(C=C2)Cl)Cl",
"CC1=C(C(=NC=C1)SC2=CC(=C(C=C2)Cl)Cl)C(=N)N",
"CC1=CC(=... | [
0.15807034075260162,
0.07487457245588303,
0.07024841755628586,
0.06852440536022186,
0.06354565918445587,
0.06044364348053932,
0.05372230336070061,
0.05037585645914078,
0.05018656700849533,
0.04845006763935089,
0.04829905927181244,
0.04715164005756378,
0.04651254788041115,
0.045667190104722... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,684 | test | S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl | [M+Cl]- | null | null | 345.97447 | 15 | null | null | 1 | 329 | 0.13722 | S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl | 0.13722 | [
"S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl",
"C1=CC=C(C=C1)N(CCC#N)C2=NC(=C(S2)CCl)Cl",
"CCC(C1=CC(=C(C=C1)Cl)Cl)N2C(=CNC2=S)C#N",
"CCCNC1=C(C=CC(=N1)C2=C(SC(=C2)Cl)Cl)C#N",
"CC1=C(C(=NN1CC2=C(C=C(C=C2)Cl)Cl)C)N=C=S",
"CCCNC1=C(C=C(C(=N1)C2=CC=C(S2)C#N)Cl)Cl",
"CC1=C(C(=NN1CC2=C(C=CC=C2Cl)Cl)C)N=C=S",
"CC1=C(C(=... | [
0.13721963763237,
0.04840155690908432,
0.047534748911857605,
0.044635266065597534,
0.04421360790729523,
0.04103556647896767,
0.0374675877392292,
0.03661101311445236,
0.036126308143138885,
0.03394894674420357,
0.03303833305835724,
0.032799772918224335,
0.03278399258852005,
0.032452430576086... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,685 | test | S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl | [M+Cl]- | null | null | 345.97447 | 20 | null | null | 1 | 329 | 0.143533 | S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl | 0.143533 | [
"S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl",
"C1=CC=C(C=C1)N(CCC#N)C2=NC(=C(S2)CCl)Cl",
"CCC(C1=CC(=C(C=C1)Cl)Cl)N2C(=CNC2=S)C#N",
"CCCNC1=C(C=CC(=N1)C2=C(SC(=C2)Cl)Cl)C#N",
"CCCNC1=C(C=C(C(=N1)C2=CC=C(S2)C#N)Cl)Cl",
"CC1=C(C(=NN1CC2=C(C=C(C=C2)Cl)Cl)C)N=C=S",
"CC1=NSC(=C1C#N)NCCC2=C(C=C(C=C2)Cl)Cl",
"CC1=C(C(=N... | [
0.14353255927562714,
0.05428878962993622,
0.05268384516239166,
0.04810279607772827,
0.044923119246959686,
0.03933028131723404,
0.037674758583307266,
0.036873895674943924,
0.03659540414810181,
0.03435586765408516,
0.03428715839982033,
0.03350525349378586,
0.03248988837003708,
0.032060530036... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,686 | test | SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1 | [M-H]- | null | null | 309.9978 | 20 | null | null | 1 | 329 | 0.151106 | SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1 | 0.151106 | [
"SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1",
"C1=CC=C(C=C1)N(CCC#N)C2=NC(=C(S2)CCl)Cl",
"CCC(C1=CC(=C(C=C1)Cl)Cl)N2C(=CNC2=S)C#N",
"CCCNC1=C(C=CC(=N1)C2=C(SC(=C2)Cl)Cl)C#N",
"CCCNC1=C(C=C(C(=N1)C2=CC=C(S2)C#N)Cl)Cl",
"CC1=NSC(=C1C#N)NCCC2=C(C=C(C=C2)Cl)Cl",
"CC1=C(C(=NC=C1)SC2=CC(=C(C=C2)Cl)Cl)C(=N)N",
"CC1=C(... | [
0.1511063575744629,
0.05893174186348915,
0.05688122287392616,
0.054114677011966705,
0.04946961998939514,
0.04257763549685478,
0.04220818728208542,
0.04012063145637512,
0.039334043860435486,
0.038465678691864014,
0.03794645518064499,
0.0365205779671669,
0.03621995076537132,
0.03620084747672... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,687 | test | SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1 | [M-H]- | null | null | 309.9978 | 20 | null | null | 1 | 329 | 0.154569 | SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1 | 0.154569 | [
"SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1",
"C1=CC=C(C=C1)N(CCC#N)C2=NC(=C(S2)CCl)Cl",
"CCC(C1=CC(=C(C=C1)Cl)Cl)N2C(=CNC2=S)C#N",
"CCCNC1=C(C=CC(=N1)C2=C(SC(=C2)Cl)Cl)C#N",
"CCCNC1=C(C=C(C(=N1)C2=CC=C(S2)C#N)Cl)Cl",
"CC1=NSC(=C1C#N)NCCC2=C(C=C(C=C2)Cl)Cl",
"CC1=C(C(=NC=C1)SC2=CC(=C(C=C2)Cl)Cl)C(=N)N",
"C1=CC(... | [
0.15456880629062653,
0.0666850358247757,
0.06357111781835556,
0.060184843838214874,
0.05586830899119377,
0.05119476467370987,
0.048367395997047424,
0.04516420140862465,
0.044299814850091934,
0.04221148043870926,
0.04193943738937378,
0.041557177901268005,
0.04070078581571579,
0.040693923830... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,688 | test | SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1 | [M-H]- | null | null | 309.9978 | 60 | null | null | 1 | 329 | 0.154435 | SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1 | 0.154435 | [
"SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1",
"C1=CC=C(C=C1)N(CCC#N)C2=NC(=C(S2)CCl)Cl",
"CCC(C1=CC(=C(C=C1)Cl)Cl)N2C(=CNC2=S)C#N",
"CCCNC1=C(C=CC(=N1)C2=C(SC(=C2)Cl)Cl)C#N",
"CCCNC1=C(C=C(C(=N1)C2=CC=C(S2)C#N)Cl)Cl",
"CC1=NSC(=C1C#N)NCCC2=C(C=C(C=C2)Cl)Cl",
"CC1=C(C(=NC=C1)SC2=CC(=C(C=C2)Cl)Cl)C(=N)N",
"CC1=CC... | [
0.15443460643291473,
0.07322393357753754,
0.06958133727312088,
0.06934473663568497,
0.0631714016199112,
0.05804189294576645,
0.054503001272678375,
0.051081333309412,
0.0510372556746006,
0.047531481832265854,
0.0465986393392086,
0.046549372375011444,
0.04654088616371155,
0.04644415527582168... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,689 | test | SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1 | [M-H]- | null | null | 309.9978 | 30 | null | null | 1 | 329 | 0.154474 | SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1 | 0.154474 | [
"SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1",
"C1=CC=C(C=C1)N(CCC#N)C2=NC(=C(S2)CCl)Cl",
"CCC(C1=CC(=C(C=C1)Cl)Cl)N2C(=CNC2=S)C#N",
"CCCNC1=C(C=CC(=N1)C2=C(SC(=C2)Cl)Cl)C#N",
"CCCNC1=C(C=C(C(=N1)C2=CC=C(S2)C#N)Cl)Cl",
"CC1=NSC(=C1C#N)NCCC2=C(C=C(C=C2)Cl)Cl",
"CC1=C(C(=NC=C1)SC2=CC(=C(C=C2)Cl)Cl)C(=N)N",
"C1=CC(... | [
0.154473677277565,
0.06594838201999664,
0.061693668365478516,
0.05958930775523186,
0.05513675510883331,
0.050507642328739166,
0.04752781242132187,
0.044766541570425034,
0.043745506554841995,
0.041806988418102264,
0.0406680703163147,
0.040355049073696136,
0.04016737639904022,
0.039357181638... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,690 | test | SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1 | [M-H]- | null | null | 309.9978 | 20 | null | null | 1 | 329 | 0.154649 | SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1 | 0.154649 | [
"SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1",
"C1=CC=C(C=C1)N(CCC#N)C2=NC(=C(S2)CCl)Cl",
"CCC(C1=CC(=C(C=C1)Cl)Cl)N2C(=CNC2=S)C#N",
"CCCNC1=C(C=CC(=N1)C2=C(SC(=C2)Cl)Cl)C#N",
"CCCNC1=C(C=C(C(=N1)C2=CC=C(S2)C#N)Cl)Cl",
"CC1=NSC(=C1C#N)NCCC2=C(C=C(C=C2)Cl)Cl",
"CC1=C(C(=NC=C1)SC2=CC(=C(C=C2)Cl)Cl)C(=N)N",
"C1=CC(... | [
0.15464863181114197,
0.06509049981832504,
0.061257652938365936,
0.05753317475318909,
0.05387571454048157,
0.04973001778125763,
0.04611273854970932,
0.04321882501244545,
0.04211009293794632,
0.04045267775654793,
0.03976693004369736,
0.03935803472995758,
0.03864194452762604,
0.03853601217269... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,691 | test | SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1 | [M-H]- | null | null | 309.9978 | 20 | null | null | 1 | 329 | 0.154524 | SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1 | 0.154524 | [
"SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1",
"C1=CC=C(C=C1)N(CCC#N)C2=NC(=C(S2)CCl)Cl",
"CCC(C1=CC(=C(C=C1)Cl)Cl)N2C(=CNC2=S)C#N",
"CCCNC1=C(C=CC(=N1)C2=C(SC(=C2)Cl)Cl)C#N",
"CCCNC1=C(C=C(C(=N1)C2=CC=C(S2)C#N)Cl)Cl",
"CC1=NSC(=C1C#N)NCCC2=C(C=C(C=C2)Cl)Cl",
"CC1=C(C(=NC=C1)SC2=CC(=C(C=C2)Cl)Cl)C(=N)N",
"C1=CC(... | [
0.1545237898826599,
0.06530577689409256,
0.061702340841293335,
0.05803839489817619,
0.054215144366025925,
0.049883823841810226,
0.04664389044046402,
0.04367188364267349,
0.04258134588599205,
0.04085591435432434,
0.04033546522259712,
0.03990407660603523,
0.0391794815659523,
0.03904651850461... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,692 | test | SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1 | [M-H]- | null | null | 309.9978 | 30 | null | null | 1 | 329 | 0.154349 | SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1 | 0.154349 | [
"SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1",
"C1=CC=C(C=C1)N(CCC#N)C2=NC(=C(S2)CCl)Cl",
"CCC(C1=CC(=C(C=C1)Cl)Cl)N2C(=CNC2=S)C#N",
"CCCNC1=C(C=CC(=N1)C2=C(SC(=C2)Cl)Cl)C#N",
"CCCNC1=C(C=C(C(=N1)C2=CC=C(S2)C#N)Cl)Cl",
"CC1=NSC(=C1C#N)NCCC2=C(C=C(C=C2)Cl)Cl",
"CC1=C(C(=NC=C1)SC2=CC(=C(C=C2)Cl)Cl)C(=N)N",
"C1=CC(... | [
0.15434910356998444,
0.06597251445055008,
0.06178350746631622,
0.05967933312058449,
0.055187761783599854,
0.050512831658124924,
0.04763178899884224,
0.04484562948346138,
0.04382331296801567,
0.04187490791082382,
0.04079212248325348,
0.04046236723661423,
0.04028470814228058,
0.0394564345479... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,693 | test | SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1 | [M-H]- | null | null | 309.9978 | 60 | null | null | 1 | 329 | 0.154436 | SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1 | 0.154436 | [
"SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1",
"C1=CC=C(C=C1)N(CCC#N)C2=NC(=C(S2)CCl)Cl",
"CCC(C1=CC(=C(C=C1)Cl)Cl)N2C(=CNC2=S)C#N",
"CCCNC1=C(C=CC(=N1)C2=C(SC(=C2)Cl)Cl)C#N",
"CCCNC1=C(C=C(C(=N1)C2=CC=C(S2)C#N)Cl)Cl",
"CC1=NSC(=C1C#N)NCCC2=C(C=C(C=C2)Cl)Cl",
"CC1=C(C(=NC=C1)SC2=CC(=C(C=C2)Cl)Cl)C(=N)N",
"CC1=CC... | [
0.15443646907806396,
0.07322422415018082,
0.06958182156085968,
0.06934550404548645,
0.0631718784570694,
0.058042239397764206,
0.054503846913576126,
0.05108228325843811,
0.05103814974427223,
0.047532323747873306,
0.04659928381443024,
0.04655003175139427,
0.04654064401984215,
0.0464444421231... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,694 | test | SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1 | [M+Cl]- | null | null | 345.97447 | 20 | null | null | 1 | 329 | 0.154466 | SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1 | 0.154466 | [
"SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1",
"C1=CC=C(C=C1)N(CCC#N)C2=NC(=C(S2)CCl)Cl",
"CCC(C1=CC(=C(C=C1)Cl)Cl)N2C(=CNC2=S)C#N",
"CCCNC1=C(C=CC(=N1)C2=C(SC(=C2)Cl)Cl)C#N",
"CCCNC1=C(C=C(C(=N1)C2=CC=C(S2)C#N)Cl)Cl",
"CC1=C(C(=NN1CC2=C(C=C(C=C2)Cl)Cl)C)N=C=S",
"CC1=C(C(=NC=C1)SC2=CC(=C(C=C2)Cl)Cl)C(=N)N",
"CC1... | [
0.15446585416793823,
0.054049231112003326,
0.05236244946718216,
0.05113484710454941,
0.04624944180250168,
0.04536791890859604,
0.03884659707546234,
0.038361385464668274,
0.03720403462648392,
0.03701530396938324,
0.036548782140016556,
0.036467064172029495,
0.03616980090737343,
0.03587933257... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,695 | test | SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1 | [M+Cl]- | null | null | 345.97447 | 20 | null | null | 1 | 329 | 0.154728 | SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1 | 0.154728 | [
"SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1",
"C1=CC=C(C=C1)N(CCC#N)C2=NC(=C(S2)CCl)Cl",
"CCC(C1=CC(=C(C=C1)Cl)Cl)N2C(=CNC2=S)C#N",
"CCCNC1=C(C=CC(=N1)C2=C(SC(=C2)Cl)Cl)C#N",
"CC1=C(C(=NN1CC2=C(C=C(C=C2)Cl)Cl)C)N=C=S",
"CCCNC1=C(C=C(C(=N1)C2=CC=C(S2)C#N)Cl)Cl",
"CC1=C(C(=NN1CC2=C(C=CC=C2Cl)Cl)C)N=C=S",
"CC1=C(C... | [
0.1547275185585022,
0.05060364305973053,
0.04908121004700661,
0.04635043069720268,
0.04285179451107979,
0.04261530190706253,
0.03570614755153656,
0.03513120859861374,
0.034592851996421814,
0.03400775417685509,
0.03374006599187851,
0.033377669751644135,
0.033116865903139114,
0.0324921794235... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,696 | test | SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1 | [M+Cl]- | null | null | 345.97447 | 15 | null | null | 2 | 329 | 0.021863 | CCC1=CC(=C(S1)N)C2=NC3=CC(=C(C=C3N2)Cl)Cl | 0.023752 | [
"CCC1=CC(=C(S1)N)C2=NC3=CC(=C(C=C3N2)Cl)Cl",
"SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1",
"CC(C1=CC=C(S1)Cl)N2C3=C(C=C(C=C3)Cl)N=C2N",
"CC1=CC(=C(S1)C)C2=C(N3C=C(C=C(C3=N2)Cl)Cl)N",
"CC1=C2C(=C(S1)C)N=C(N2)NC3=C(C=CC=C3Cl)Cl",
"C1=CC2=C(C(=C1)Cl)N(C(=N2)N)CCC3=CC=C(S3)Cl",
"C1=CC2=C(C=C1Cl)N(C(=N2)N)CCC3=CC=C(S3... | [
0.023751862347126007,
0.0218630600720644,
0.020196061581373215,
0.019661586731672287,
0.01951088197529316,
0.019205309450626373,
0.01841381937265396,
0.01740242727100849,
0.017384206876158714,
0.017201267182826996,
0.016149375587701797,
0.016143450513482094,
0.015880290418863297,
0.0158156... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,697 | test | SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1 | [M+Cl]- | null | null | 345.97447 | 20 | null | null | 1 | 329 | 0.154355 | SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1 | 0.154355 | [
"SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1",
"C1=CC=C(C=C1)N(CCC#N)C2=NC(=C(S2)CCl)Cl",
"CCC(C1=CC(=C(C=C1)Cl)Cl)N2C(=CNC2=S)C#N",
"CCCNC1=C(C=CC(=N1)C2=C(SC(=C2)Cl)Cl)C#N",
"CCCNC1=C(C=C(C(=N1)C2=CC=C(S2)C#N)Cl)Cl",
"CC1=C(C(=NN1CC2=C(C=C(C=C2)Cl)Cl)C)N=C=S",
"CC1=C(C(=NC=C1)SC2=CC(=C(C=C2)Cl)Cl)C(=N)N",
"CC1... | [
0.154354989528656,
0.05214180052280426,
0.05047724395990372,
0.04702729731798172,
0.043464913964271545,
0.04073180630803108,
0.035421404987573624,
0.03534407168626785,
0.03367054462432861,
0.03332376852631569,
0.03329087048768997,
0.03312830254435539,
0.03311678022146225,
0.032564580440521... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,698 | test | S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl | [M+H]+ | null | null | 312.01235 | 20 | null | null | 1 | 329 | 0.102681 | S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl | 0.102681 | [
"S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl",
"CN(CC1=CC(=CC=C1)C#N)C2=NC(=C(S2)CCl)Cl",
"CC1=NC(=CS1)CN2C(=NC3=C2C(=CC=C3)Cl)CCl",
"CC1=CSC(=N1)CN2C(=NC3=C2C(=CC=C3)Cl)CCl",
"CCC(C1=CC(=C(C=C1)Cl)Cl)N2C(=CNC2=S)C#N",
"CCC(C1=CC(=CC=C1)Cl)NC2=C(C(=NS2)Cl)C#N",
"C1=CC=C(C=C1)N(CCC#N)C2=NC(=C(S2)CCl)Cl",
"CC1=NSC(=... | [
0.10268136858940125,
0.09832540899515152,
0.09239731729030609,
0.08899106085300446,
0.0872640535235405,
0.08604202419519424,
0.08593641966581345,
0.08514858037233353,
0.0841941237449646,
0.07828760147094727,
0.0763992890715599,
0.07638262212276459,
0.07626602053642273,
0.07470060884952545,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,699 | test | S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl | [M+H]+ | null | null | 312.01235 | 20 | null | null | 1 | 329 | 0.135432 | S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl | 0.135432 | [
"S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl",
"CN(CC1=CC(=CC=C1)C#N)C2=NC(=C(S2)CCl)Cl",
"C1=CC=C(C=C1)N(CCC#N)C2=NC(=C(S2)CCl)Cl",
"CCC(C1=CC(=C(C=C1)Cl)Cl)N2C(=CNC2=S)C#N",
"CC1=NSC(=C1C#N)NCCC2=C(C=C(C=C2)Cl)Cl",
"CC1=NSC(=C1C#N)NC(C)C2=C(C=C(C=C2)Cl)Cl",
"CCC(C1=CC(=CC=C1)Cl)NC2=C(C(=NS2)Cl)C#N",
"CC1=NC(=CS1... | [
0.13543179631233215,
0.08943776786327362,
0.0893758088350296,
0.08578610420227051,
0.08553619682788849,
0.08155513554811478,
0.08038375526666641,
0.07647727429866791,
0.0757490023970604,
0.07564637064933777,
0.07458081841468811,
0.06889653950929642,
0.06367914378643036,
0.06094931066036224... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,700 | test | S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl | [M+H]+ | null | null | 312.01235 | 60 | null | null | 51 | 329 | 0.045649 | CN(CC1=CC(=CC=C1)C#N)C2=NC(=C(S2)CCl)Cl | 0.08054 | [
"CN(CC1=CC(=CC=C1)C#N)C2=NC(=C(S2)CCl)Cl",
"CC1=NC(=CS1)CN2C(=NC3=C2C(=CC=C3)Cl)CCl",
"CC1=NSC(=C1C#N)NC(C)C2=C(C=C(C=C2)Cl)Cl",
"CC1=CSC(=N1)CN2C(=NC3=C2C(=CC=C3)Cl)CCl",
"CCC(C1=CC(=CC=C1)Cl)NC2=C(C(=NS2)Cl)C#N",
"CC1=NSC(=C1C#N)NCCC2=C(C=C(C=C2)Cl)Cl",
"CC(C1=NC=CS1)N2C(=NC3=C2C(=CC=C3)Cl)CCl",
"CN... | [
0.08054006099700928,
0.0797458365559578,
0.07301449775695801,
0.0709579810500145,
0.07005602866411209,
0.06962107867002487,
0.06472934037446976,
0.06397552788257599,
0.061659153550863266,
0.061535585671663284,
0.061333633959293365,
0.06075485795736313,
0.06013558804988861,
0.05980018526315... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,701 | test | S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl | [M+H]+ | null | null | 312.01235 | 30 | null | null | 1 | 329 | 0.141116 | S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl | 0.141116 | [
"S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl",
"C1=CC=C(C=C1)N(CCC#N)C2=NC(=C(S2)CCl)Cl",
"CCC(C1=CC(=C(C=C1)Cl)Cl)N2C(=CNC2=S)C#N",
"CN(CC1=CC(=CC=C1)C#N)C2=NC(=C(S2)CCl)Cl",
"CC1=NSC(=C1C#N)NCCC2=C(C=C(C=C2)Cl)Cl",
"CC1=NSC(=C1C#N)NC(C)C2=C(C=C(C=C2)Cl)Cl",
"CCCNC1=C(C=C(C(=N1)C2=CC=C(S2)C#N)Cl)Cl",
"CCCNC1=C(C=... | [
0.1411161720752716,
0.08288281410932541,
0.0805094912648201,
0.07488762587308884,
0.0738786831498146,
0.06904715299606323,
0.06846227496862411,
0.06747236102819443,
0.06736995279788971,
0.06690604239702225,
0.06411658972501755,
0.05833246186375618,
0.05787072330713272,
0.05762753263115883,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,702 | test | S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl | [M+H]+ | null | null | 312.01235 | 20 | null | null | 1 | 329 | 0.162752 | S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl | 0.162752 | [
"S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl",
"C1=CC=C(C=C1)N(CCC#N)C2=NC(=C(S2)CCl)Cl",
"CCC(C1=CC(=C(C=C1)Cl)Cl)N2C(=CNC2=S)C#N",
"CCCNC1=C(C=CC(=N1)C2=C(SC(=C2)Cl)Cl)C#N",
"CCCNC1=C(C=C(C(=N1)C2=CC=C(S2)C#N)Cl)Cl",
"CC1=NSC(=C1C#N)NCCC2=C(C=C(C=C2)Cl)Cl",
"C1=CC2=C(N=C1)N(C(=N2)CCCl)CC3=CC=C(S3)Cl",
"CN(CC1=CC... | [
0.16275173425674438,
0.07271174341440201,
0.0703427642583847,
0.060894496738910675,
0.060842372477054596,
0.05702650547027588,
0.05687510222196579,
0.05198660120368004,
0.04948064684867859,
0.049292534589767456,
0.04839720204472542,
0.04675958305597305,
0.046538129448890686,
0.046237379312... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,703 | test | S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl | [M+H]+ | null | null | 312.01235 | 60 | null | null | 70 | 329 | 0.043241 | CC1=NC(=CS1)CN2C(=NC3=C2C(=CC=C3)Cl)CCl | 0.081083 | [
"CC1=NC(=CS1)CN2C(=NC3=C2C(=CC=C3)Cl)CCl",
"CN(CC1=CC(=CC=C1)C#N)C2=NC(=C(S2)CCl)Cl",
"CC1=NSC(=C1C#N)NC(C)C2=C(C=C(C=C2)Cl)Cl",
"CC1=CSC(=N1)CN2C(=NC3=C2C(=CC=C3)Cl)CCl",
"CCC(C1=CC(=CC=C1)Cl)NC2=C(C(=NS2)Cl)C#N",
"CC1=NSC(=C1C#N)NCCC2=C(C=C(C=C2)Cl)Cl",
"CC(C1=NC=CS1)N2C(=NC3=C2C(=CC=C3)Cl)CCl",
"CN... | [
0.08108346164226532,
0.0810525119304657,
0.07327316701412201,
0.07211906462907791,
0.07054927200078964,
0.06970424205064774,
0.06643243134021759,
0.0657162144780159,
0.06241656839847565,
0.06209316477179527,
0.06205577403306961,
0.06145424023270607,
0.060992445796728134,
0.0603725016117095... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,704 | test | S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl | [M+H]+ | null | null | 312.01235 | 30 | null | null | 1 | 329 | 0.141232 | S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl | 0.141232 | [
"S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl",
"C1=CC=C(C=C1)N(CCC#N)C2=NC(=C(S2)CCl)Cl",
"CCC(C1=CC(=C(C=C1)Cl)Cl)N2C(=CNC2=S)C#N",
"CN(CC1=CC(=CC=C1)C#N)C2=NC(=C(S2)CCl)Cl",
"CC1=NSC(=C1C#N)NCCC2=C(C=C(C=C2)Cl)Cl",
"CC1=NSC(=C1C#N)NC(C)C2=C(C=C(C=C2)Cl)Cl",
"CCCNC1=C(C=C(C(=N1)C2=CC=C(S2)C#N)Cl)Cl",
"CC1=CSC(=N1... | [
0.14123232662677765,
0.08344222605228424,
0.08129781484603882,
0.07570952922105789,
0.07444807142019272,
0.06965616345405579,
0.06910918653011322,
0.06856225430965424,
0.06826945394277573,
0.06763426214456558,
0.06531451642513275,
0.05960864573717117,
0.05891789123415947,
0.058698076754808... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,705 | test | S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl | [M+H]+ | null | null | 312.01235 | 20 | null | null | 1 | 329 | 0.162723 | S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl | 0.162723 | [
"S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl",
"C1=CC=C(C=C1)N(CCC#N)C2=NC(=C(S2)CCl)Cl",
"CCC(C1=CC(=C(C=C1)Cl)Cl)N2C(=CNC2=S)C#N",
"CCCNC1=C(C=CC(=N1)C2=C(SC(=C2)Cl)Cl)C#N",
"CCCNC1=C(C=C(C(=N1)C2=CC=C(S2)C#N)Cl)Cl",
"C1=CC2=C(N=C1)N(C(=N2)CCCl)CC3=CC=C(S3)Cl",
"CC1=NSC(=C1C#N)NCCC2=C(C=C(C=C2)Cl)Cl",
"CN(CC1=CC... | [
0.16272278130054474,
0.07279043644666672,
0.07048831135034561,
0.06103713437914848,
0.060950957238674164,
0.05718439817428589,
0.05709334462881088,
0.052145980298519135,
0.04959825426340103,
0.04955020546913147,
0.04855184257030487,
0.046849846839904785,
0.04684284329414368,
0.046520285308... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,706 | test | SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1 | [M+H]+ | null | null | 312.01235 | 20 | null | null | 22 | 329 | 0.062002 | CN(CC1=CC(=CC=C1)C#N)C2=NC(=C(S2)CCl)Cl | 0.095978 | [
"CN(CC1=CC(=CC=C1)C#N)C2=NC(=C(S2)CCl)Cl",
"CCC(C1=CC(=C(C=C1)Cl)Cl)N2C(=CNC2=S)C#N",
"C1=CC=C(C=C1)N(CCC#N)C2=NC(=C(S2)CCl)Cl",
"CC1=NC(=CS1)CN2C(=NC3=C2C(=CC=C3)Cl)CCl",
"CC1=NSC(=C1C#N)NCCC2=C(C=C(C=C2)Cl)Cl",
"CC1=CSC(=N1)CN2C(=NC3=C2C(=CC=C3)Cl)CCl",
"CCC(C1=CC(=CC=C1)Cl)NC2=C(C(=NS2)Cl)C#N",
"CC... | [
0.09597831219434738,
0.089980348944664,
0.08990965038537979,
0.08682440221309662,
0.08615618199110031,
0.08560453355312347,
0.08460278064012527,
0.08339183032512665,
0.07966763526201248,
0.07846250385046005,
0.07419562339782715,
0.0709889680147171,
0.07053244113922119,
0.07002280652523041,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,707 | test | SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1 | [M+H]+ | null | null | 312.01235 | 20 | null | null | 6 | 329 | 0.079058 | C1=CC=C(C=C1)N(CCC#N)C2=NC(=C(S2)CCl)Cl | 0.087911 | [
"C1=CC=C(C=C1)N(CCC#N)C2=NC(=C(S2)CCl)Cl",
"CN(CC1=CC(=CC=C1)C#N)C2=NC(=C(S2)CCl)Cl",
"CC1=NSC(=C1C#N)NCCC2=C(C=C(C=C2)Cl)Cl",
"CCC(C1=CC(=C(C=C1)Cl)Cl)N2C(=CNC2=S)C#N",
"CC1=NSC(=C1C#N)NC(C)C2=C(C=C(C=C2)Cl)Cl",
"SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1",
"CCC(C1=CC(=CC=C1)Cl)NC2=C(C(=NS2)Cl)C#N",
"CC1=NC(=C... | [
0.08791090548038483,
0.08756788074970245,
0.0842277780175209,
0.08420577645301819,
0.08035286515951157,
0.07905805110931396,
0.07879465818405151,
0.07456688582897186,
0.07415562123060226,
0.07358752936124802,
0.07290073484182358,
0.06727705895900726,
0.06157258525490761,
0.0590469166636467... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,708 | test | SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1 | [M+H]+ | null | null | 312.01235 | 60 | null | null | 316 | 329 | -0.018947 | CN(CC1=CC(=CC=C1)C#N)C2=NC(=C(S2)CCl)Cl | 0.077779 | [
"CN(CC1=CC(=CC=C1)C#N)C2=NC(=C(S2)CCl)Cl",
"CC1=NC(=CS1)CN2C(=NC3=C2C(=CC=C3)Cl)CCl",
"CC1=NSC(=C1C#N)NC(C)C2=C(C=C(C=C2)Cl)Cl",
"CC1=NSC(=C1C#N)NCCC2=C(C=C(C=C2)Cl)Cl",
"CCC(C1=CC(=CC=C1)Cl)NC2=C(C(=NS2)Cl)C#N",
"CC1=CSC(=N1)CN2C(=NC3=C2C(=CC=C3)Cl)CCl",
"CC(C1=NC=CS1)N2C(=NC3=C2C(=CC=C3)Cl)CCl",
"CN... | [
0.07777860760688782,
0.07622481882572174,
0.0711870864033699,
0.06798315048217773,
0.06780610978603363,
0.06758145987987518,
0.06144595518708229,
0.061102937906980515,
0.060342103242874146,
0.05925530195236206,
0.058867402374744415,
0.05859977751970291,
0.0574454739689827,
0.05654640123248... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,709 | test | SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1 | [M+H]+ | null | null | 312.01235 | 30 | null | null | 1 | 329 | 0.095202 | SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1 | 0.095202 | [
"SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1",
"C1=CC=C(C=C1)N(CCC#N)C2=NC(=C(S2)CCl)Cl",
"CCC(C1=CC(=C(C=C1)Cl)Cl)N2C(=CNC2=S)C#N",
"CN(CC1=CC(=CC=C1)C#N)C2=NC(=C(S2)CCl)Cl",
"CC1=NSC(=C1C#N)NCCC2=C(C=C(C=C2)Cl)Cl",
"CC1=NSC(=C1C#N)NC(C)C2=C(C=C(C=C2)Cl)Cl",
"CCCNC1=C(C=C(C(=N1)C2=CC=C(S2)C#N)Cl)Cl",
"CC1=CSC(=... | [
0.0952015370130539,
0.08056839555501938,
0.07846301048994064,
0.07231709361076355,
0.07161024212837219,
0.0670677199959755,
0.06623298674821854,
0.06548544764518738,
0.06532865762710571,
0.06457693874835968,
0.06230790913105011,
0.057497650384902954,
0.05643489956855774,
0.0562378205358982... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,710 | test | SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1 | [M+H]+ | null | null | 312.01235 | 20 | null | null | 1 | 329 | 0.149926 | SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1 | 0.149926 | [
"SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1",
"C1=CC=C(C=C1)N(CCC#N)C2=NC(=C(S2)CCl)Cl",
"CCC(C1=CC(=C(C=C1)Cl)Cl)N2C(=CNC2=S)C#N",
"CCCNC1=C(C=CC(=N1)C2=C(SC(=C2)Cl)Cl)C#N",
"CCCNC1=C(C=C(C(=N1)C2=CC=C(S2)C#N)Cl)Cl",
"C1=CC2=C(N=C1)N(C(=N2)CCCl)CC3=CC=C(S3)Cl",
"CC1=NSC(=C1C#N)NCCC2=C(C=C(C=C2)Cl)Cl",
"CN(CC1=... | [
0.14992618560791016,
0.07370340079069138,
0.07186529040336609,
0.06222810968756676,
0.06189097836613655,
0.05872922018170357,
0.058010783046483994,
0.0535854771733284,
0.05078393965959549,
0.05053013563156128,
0.050030939280986786,
0.04824914038181305,
0.048130206763744354,
0.0479655563831... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,711 | test | SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1 | [M+H]+ | null | null | 312.01235 | 60 | null | null | 320 | 329 | -0.021491 | CN(CC1=CC(=CC=C1)C#N)C2=NC(=C(S2)CCl)Cl | 0.078374 | [
"CN(CC1=CC(=CC=C1)C#N)C2=NC(=C(S2)CCl)Cl",
"CC1=NC(=CS1)CN2C(=NC3=C2C(=CC=C3)Cl)CCl",
"CC1=NSC(=C1C#N)NC(C)C2=C(C=C(C=C2)Cl)Cl",
"CC1=CSC(=N1)CN2C(=NC3=C2C(=CC=C3)Cl)CCl",
"CCC(C1=CC(=CC=C1)Cl)NC2=C(C(=NS2)Cl)C#N",
"CC1=NSC(=C1C#N)NCCC2=C(C=C(C=C2)Cl)Cl",
"CC(C1=NC=CS1)N2C(=NC3=C2C(=CC=C3)Cl)CCl",
"CN... | [
0.07837409526109695,
0.07760961353778839,
0.07152049988508224,
0.0687943696975708,
0.0683656856417656,
0.06814675033092499,
0.06316030770540237,
0.06283789873123169,
0.06022696942090988,
0.060165926814079285,
0.0596737340092659,
0.05890340730547905,
0.058778971433639526,
0.0577716492116451... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,712 | test | SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1 | [M+H]+ | null | null | 312.01235 | 30 | null | null | 1 | 329 | 0.09519 | SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1 | 0.09519 | [
"SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1",
"C1=CC=C(C=C1)N(CCC#N)C2=NC(=C(S2)CCl)Cl",
"CCC(C1=CC(=C(C=C1)Cl)Cl)N2C(=CNC2=S)C#N",
"CN(CC1=CC(=CC=C1)C#N)C2=NC(=C(S2)CCl)Cl",
"CC1=NSC(=C1C#N)NCCC2=C(C=C(C=C2)Cl)Cl",
"CC1=NSC(=C1C#N)NC(C)C2=C(C=C(C=C2)Cl)Cl",
"CCCNC1=C(C=C(C(=N1)C2=CC=C(S2)C#N)Cl)Cl",
"CC1=CSC(=... | [
0.09518980979919434,
0.08104501664638519,
0.07917900383472443,
0.07298307120800018,
0.07203155755996704,
0.06751702725887299,
0.06679997593164444,
0.06658916175365448,
0.06605105102062225,
0.06514783948659897,
0.0633639246225357,
0.05874476954340935,
0.05746074393391609,
0.0573782101273536... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,713 | test | SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1 | [M+H]+ | null | null | 312.01235 | 20 | null | null | 1 | 329 | 0.149816 | SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1 | 0.149816 | [
"SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1",
"C1=CC=C(C=C1)N(CCC#N)C2=NC(=C(S2)CCl)Cl",
"CCC(C1=CC(=C(C=C1)Cl)Cl)N2C(=CNC2=S)C#N",
"CCCNC1=C(C=CC(=N1)C2=C(SC(=C2)Cl)Cl)C#N",
"CCCNC1=C(C=C(C(=N1)C2=CC=C(S2)C#N)Cl)Cl",
"C1=CC2=C(N=C1)N(C(=N2)CCCl)CC3=CC=C(S3)Cl",
"CC1=NSC(=C1C#N)NCCC2=C(C=C(C=C2)Cl)Cl",
"CN(CC1=... | [
0.14981572329998016,
0.07374733686447144,
0.07199116796255112,
0.062367815524339676,
0.06197148561477661,
0.05904342979192734,
0.05803069844841957,
0.05369923263788223,
0.05085982382297516,
0.05077444389462471,
0.05018294230103493,
0.048503097146749496,
0.04841906949877739,
0.0480009168386... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,714 | test | Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O | [M-H]- | null | null | 332.04191 | 20 | null | null | 1 | 206 | 0.116248 | Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O | 0.116248 | [
"Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O",
"CC(C(=O)N)NC1=CC(=O)NC2=C1C=C(C=C2Cl)C(F)(F)F",
"CC(=O)CN1C(=O)N(C(=N1)C2=CC=C(C=C2)Cl)CC(F)(F)F",
"C1CC(=C(C(=O)C1)C=NNC2=C(C=C(C=N2)C(F)(F)F)Cl)O",
"C1=COC(=C1)CNC(=O)CNC2=C(C=C(C=N2)C(F)(F)F)Cl",
"CC1=NN(C(=C1)C(=O)OC)CC2=C(C=C(C=N2)C(F)(F)F)Cl",
"CCOC(... | [
0.11624769866466522,
0.1132417619228363,
0.10444663465023041,
0.09815376251935959,
0.09597542136907578,
0.0907568484544754,
0.08872377872467041,
0.08859392255544662,
0.08739699423313141,
0.08735478669404984,
0.08617472648620605,
0.08412113785743713,
0.08259766548871994,
0.0817168727517128,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,715 | test | Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O | [M-H]- | null | null | 332.04191 | 20 | null | null | 1 | 206 | 0.108421 | Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O | 0.108421 | [
"Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O",
"CC(C(=O)N)NC1=CC(=O)NC2=C1C=C(C=C2Cl)C(F)(F)F",
"CC(=O)CN1C(=O)N(C(=N1)C2=CC=C(C=C2)Cl)CC(F)(F)F",
"C1=COC(=C1)CNC(=O)CNC2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1CC(=C(C(=O)C1)C=NNC2=C(C=C(C=N2)C(F)(F)F)Cl)O",
"C1=CC(=CC=C1C2=NN(C(=O)N2CCC(F)(F)F)CC=O)Cl",
"C1=COC=C1... | [
0.10842066258192062,
0.09212467819452286,
0.08994386345148087,
0.08473372459411621,
0.08324733376502991,
0.07864280045032501,
0.07746157050132751,
0.07414896786212921,
0.07407201081514359,
0.07304071635007858,
0.07293735444545746,
0.06856049597263336,
0.06650875508785248,
0.064835272729396... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,716 | test | Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O | [M-H]- | null | null | 332.04191 | 45 | null | null | 1 | 206 | 0.100043 | Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O | 0.100043 | [
"Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O",
"CC(C(=O)N)NC1=CC(=O)NC2=C1C=C(C=C2Cl)C(F)(F)F",
"CC(=O)CN1C(=O)N(C(=N1)C2=CC=C(C=C2)Cl)CC(F)(F)F",
"C1=COC(=C1)CNC(=O)CNC2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1CC(=C(C(=O)C1)C=NNC2=C(C=C(C=N2)C(F)(F)F)Cl)O",
"C1=CNC(=C1)C(=O)NCCOC2=C(C=C(C=N2)C(F)(F)F)Cl",
"CC1=NN(... | [
0.10004305839538574,
0.09764238446950912,
0.09225189685821533,
0.08769861608743668,
0.08255962282419205,
0.07741811871528625,
0.07728077471256256,
0.07693514227867126,
0.07634374499320984,
0.07495907694101334,
0.07467014342546463,
0.07442940771579742,
0.0739622414112091,
0.0691513270139694... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,717 | test | Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O | [M-H]- | null | null | 332.04191 | 60 | null | null | 3 | 206 | 0.093874 | CC(C(=O)N)NC1=CC(=O)NC2=C1C=C(C=C2Cl)C(F)(F)F | 0.098506 | [
"CC(C(=O)N)NC1=CC(=O)NC2=C1C=C(C=C2Cl)C(F)(F)F",
"CC(=O)CN1C(=O)N(C(=N1)C2=CC=C(C=C2)Cl)CC(F)(F)F",
"Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O",
"C1=COC(=C1)CNC(=O)CNC2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1CC(=C(C(=O)C1)C=NNC2=C(C=C(C=N2)C(F)(F)F)Cl)O",
"C1=CNC(=C1)C(=O)NCCOC2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1=COC=... | [
0.09850608557462692,
0.0951441302895546,
0.09387387335300446,
0.09159256517887115,
0.08313896507024765,
0.08133626729249954,
0.07928452640771866,
0.07892076671123505,
0.07789354026317596,
0.07752291858196259,
0.07694771885871887,
0.07557244598865509,
0.07453272491693497,
0.0740076377987861... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,718 | test | Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O | [M-H]- | null | null | 332.04191 | 20 | null | null | 1 | 206 | 0.114378 | Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O | 0.114378 | [
"Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O",
"CC(=O)CN1C(=O)N(C(=N1)C2=CC=C(C=C2)Cl)CC(F)(F)F",
"C1=CC(=CC=C1C2=NN(C(=O)N2CCC(F)(F)F)CC=O)Cl",
"C1CC(=C(C(=O)C1)C=NNC2=C(C=C(C=N2)C(F)(F)F)Cl)O",
"CC(C(=O)N)NC1=CC(=O)NC2=C1C=C(C=C2Cl)C(F)(F)F",
"C1=COC(=C1)CNC(=O)CNC2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1=COC=C1... | [
0.11437799036502838,
0.07723724097013474,
0.07599534839391708,
0.07552314549684525,
0.07160408049821854,
0.0690905824303627,
0.0685228481888771,
0.06358520686626434,
0.06068618595600128,
0.058317042887210846,
0.056184493005275726,
0.05534389242529869,
0.0521588996052742,
0.0513918735086917... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,719 | test | Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O | [M-H]- | null | null | 332.04191 | 60 | null | null | 3 | 206 | 0.093823 | CC(C(=O)N)NC1=CC(=O)NC2=C1C=C(C=C2Cl)C(F)(F)F | 0.098513 | [
"CC(C(=O)N)NC1=CC(=O)NC2=C1C=C(C=C2Cl)C(F)(F)F",
"CC(=O)CN1C(=O)N(C(=N1)C2=CC=C(C=C2)Cl)CC(F)(F)F",
"Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O",
"C1=COC(=C1)CNC(=O)CNC2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1CC(=C(C(=O)C1)C=NNC2=C(C=C(C=N2)C(F)(F)F)Cl)O",
"C1=CNC(=C1)C(=O)NCCOC2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1=COC=... | [
0.09851329773664474,
0.09517702460289001,
0.09382253140211105,
0.0916040763258934,
0.08314397931098938,
0.08134999871253967,
0.07927963137626648,
0.0789172500371933,
0.07789815962314606,
0.07754359394311905,
0.07696592807769775,
0.07558942586183548,
0.07453860342502594,
0.0739392340183258,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,720 | test | Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O | [M-H]- | null | null | 332.04191 | 20 | null | null | 1 | 206 | 0.114378 | Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O | 0.114378 | [
"Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O",
"CC(=O)CN1C(=O)N(C(=N1)C2=CC=C(C=C2)Cl)CC(F)(F)F",
"C1=CC(=CC=C1C2=NN(C(=O)N2CCC(F)(F)F)CC=O)Cl",
"C1CC(=C(C(=O)C1)C=NNC2=C(C=C(C=N2)C(F)(F)F)Cl)O",
"CC(C(=O)N)NC1=CC(=O)NC2=C1C=C(C=C2Cl)C(F)(F)F",
"C1=COC(=C1)CNC(=O)CNC2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1=COC=C1... | [
0.11437799036502838,
0.07723724097013474,
0.07599534839391708,
0.07552314549684525,
0.07160408049821854,
0.0690905824303627,
0.0685228481888771,
0.06358520686626434,
0.06068618595600128,
0.058317042887210846,
0.056184493005275726,
0.05534389242529869,
0.0521588996052742,
0.0513918735086917... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,721 | test | Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O | [M+Cl]- | null | null | 368.01859 | 20 | null | null | 1 | 206 | 0.108569 | Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O | 0.108569 | [
"Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O",
"CC(C(=O)N)NC1=CC(=O)NC2=C1C=C(C=C2Cl)C(F)(F)F",
"CC(=O)CN1C(=O)N(C(=N1)C2=CC=C(C=C2)Cl)CC(F)(F)F",
"C1CC(=C(C(=O)C1)C=NNC2=C(C=C(C=N2)C(F)(F)F)Cl)O",
"C1=COC(=C1)CNC(=O)CNC2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1=CC(=CC=C1C2=NN(C(=O)N2CCC(F)(F)F)CC=O)Cl",
"C1=COC=C1... | [
0.10856853425502777,
0.08882395923137665,
0.08806086331605911,
0.08181720972061157,
0.08170630782842636,
0.07804937660694122,
0.07515273988246918,
0.07207773625850677,
0.07104592025279999,
0.0704633817076683,
0.07035770267248154,
0.06589596718549728,
0.06303616613149643,
0.0620845258235931... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,722 | test | Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O | [M+Cl]- | null | null | 368.01859 | 20 | null | null | 1 | 206 | 0.09939 | Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O | 0.09939 | [
"Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O",
"CC(=O)CN1C(=O)N(C(=N1)C2=CC=C(C=C2)Cl)CC(F)(F)F",
"CC(C(=O)N)NC1=CC(=O)NC2=C1C=C(C=C2Cl)C(F)(F)F",
"C1=COC(=C1)CNC(=O)CNC2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1CC(=C(C(=O)C1)C=NNC2=C(C=C(C=N2)C(F)(F)F)Cl)O",
"C1=CC(=CC=C1C2=NN(C(=O)N2CCC(F)(F)F)CC=O)Cl",
"C1=COC=C1... | [
0.09938991069793701,
0.08827941119670868,
0.0829988420009613,
0.08106070011854172,
0.07875382900238037,
0.07750023156404495,
0.07334711402654648,
0.07004646211862564,
0.06932776421308517,
0.0667392909526825,
0.06552441418170929,
0.06313595920801163,
0.06060360372066498,
0.06002044305205345... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,723 | test | Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O | [M+Cl]- | null | null | 368.01859 | 60 | null | null | 5 | 206 | 0.003093 | CCOC(=O)C1=NNN=C1C2=C(C(=C(C=C2)C(F)(F)F)C)Cl | 0.009347 | [
"CCOC(=O)C1=NNN=C1C2=C(C(=C(C=C2)C(F)(F)F)C)Cl",
"CC1=NOC(=N1)CCNC(=O)C2=CC(=CC(=C2)Cl)C(F)(F)F",
"C1=CC(=NN=C1C2=C(C=C(C=C2Cl)C(F)(F)F)O)NCCO",
"C1=CC(=CC=C1C2=NOC(=N2)CCC(=O)NCC(F)(F)F)Cl",
"Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O",
"CC1=NOC(=N1)CCC(=O)NC2=CC(=C(C=C2)Cl)C(F)(F)F",
"C#CCNC(=O)CNC(=... | [
0.00934717245399952,
0.008680427446961403,
0.0074692703783512115,
0.0038347402587532997,
0.0030931145884096622,
0.0015988657251000404,
0.0007259645499289036,
0.0005683945491909981,
0.0003321547992527485,
0.0000500604510307312,
-0.00013099238276481628,
-0.0007925997488200665,
-0.0008071535266... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,724 | test | Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O | [M+H]+ | null | null | 334.05647 | 20 | null | null | 1 | 206 | 0.147776 | Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O | 0.147776 | [
"Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O",
"CC(C(=O)N)NC1=CC(=O)NC2=C1C=C(C=C2Cl)C(F)(F)F",
"C1CN(CC12CC(=O)NC2=O)C3=C(C=C(C=N3)C(F)(F)F)Cl",
"C1CN(CC2=C1N=C(NC2=O)C(F)(F)F)CC3=CC=C(O3)Cl",
"C1CN(CCN1C2=C(C=C(C=C2)Cl)N=C=O)C(=O)C(F)(F)F",
"CCOC(=O)C1=C(N(N=C1)CC(F)(F)F)C2=C(C=CC=N2)Cl",
"CCOC(=O)C1=... | [
0.14777551591396332,
0.1344950646162033,
0.12435167282819748,
0.11517895013093948,
0.11097674816846848,
0.10590282827615738,
0.10360205173492432,
0.10164804756641388,
0.10146516561508179,
0.10124796628952026,
0.10029220581054688,
0.09875775873661041,
0.09822214394807816,
0.0975253060460090... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,725 | test | Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O | [M+H]+ | null | null | 334.05647 | 20 | null | null | 1 | 206 | 0.140004 | Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O | 0.140004 | [
"Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O",
"CC(C(=O)N)NC1=CC(=O)NC2=C1C=C(C=C2Cl)C(F)(F)F",
"C1CN(CC12CC(=O)NC2=O)C3=C(C=C(C=N3)C(F)(F)F)Cl",
"C1CN(CC2=C1N=C(NC2=O)C(F)(F)F)CC3=CC=C(O3)Cl",
"C1CN(CCN1C2=C(C=C(C=C2)Cl)N=C=O)C(=O)C(F)(F)F",
"C1CC(=C(C(=O)C1)C=NNC2=C(C=C(C=N2)C(F)(F)F)Cl)O",
"CCOC(=O)C... | [
0.14000360667705536,
0.11384803056716919,
0.11097319424152374,
0.09748739004135132,
0.09291648864746094,
0.08792713284492493,
0.08712004125118256,
0.08688618987798691,
0.08543776720762253,
0.08531594276428223,
0.08417699486017227,
0.08401372283697128,
0.08355870842933655,
0.081943869590759... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,726 | test | Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O | [M+H]+ | null | null | 334.05647 | 60 | null | null | 2 | 206 | 0.110564 | CC(C(=O)N)NC1=CC(=O)NC2=C1C=C(C=C2Cl)C(F)(F)F | 0.11298 | [
"CC(C(=O)N)NC1=CC(=O)NC2=C1C=C(C=C2Cl)C(F)(F)F",
"Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O",
"CC(=O)CN1C(=O)N(C(=N1)C2=CC=C(C=C2)Cl)CC(F)(F)F",
"C1=COC(=C1)CNC(=O)CNC2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1CC(=C(C(=O)C1)C=NNC2=C(C=C(C=N2)C(F)(F)F)Cl)O",
"C1CN(CC12CC(=O)NC2=O)C3=C(C=C(C=N3)C(F)(F)F)Cl",
"CC1=NN... | [
0.11297979205846786,
0.11056444048881531,
0.10222956538200378,
0.09671107679605484,
0.0944906547665596,
0.09328080713748932,
0.090656578540802,
0.08778650313615799,
0.08772043883800507,
0.08710295706987381,
0.08543115854263306,
0.08491131663322449,
0.08472580462694168,
0.08411828428506851,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,727 | test | Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O | [M+H]+ | null | null | 334.05647 | 20 | null | null | 1 | 206 | 0.105202 | Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O | 0.105202 | [
"Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O",
"C1CN(CC12CC(=O)NC2=O)C3=C(C=C(C=N3)C(F)(F)F)Cl",
"C1=COC(=C1)CNC(=O)CNC2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1=COC=C1C(=O)NCCNC2=C(C=C(C=N2)C(F)(F)F)Cl",
"CC(C(=O)N)NC1=CC(=O)NC2=C1C=C(C=C2Cl)C(F)(F)F",
"CC(=O)CN1C(=O)N(C(=N1)C2=CC=C(C=C2)Cl)CC(F)(F)F",
"C1=CC(=CC=... | [
0.10520236194133759,
0.06892924010753632,
0.059020932763814926,
0.058606699109077454,
0.05848763510584831,
0.05840393155813217,
0.05814540758728981,
0.056089311838150024,
0.049711599946022034,
0.0497017428278923,
0.04958447068929672,
0.04713505506515503,
0.04411652684211731,
0.042799659073... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,728 | test | Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O | [M+H]+ | null | null | 334.05647 | 60 | null | null | 2 | 206 | 0.109005 | CC(C(=O)N)NC1=CC(=O)NC2=C1C=C(C=C2Cl)C(F)(F)F | 0.111261 | [
"CC(C(=O)N)NC1=CC(=O)NC2=C1C=C(C=C2Cl)C(F)(F)F",
"Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O",
"CC(=O)CN1C(=O)N(C(=N1)C2=CC=C(C=C2)Cl)CC(F)(F)F",
"C1=COC(=C1)CNC(=O)CNC2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1CC(=C(C(=O)C1)C=NNC2=C(C=C(C=N2)C(F)(F)F)Cl)O",
"C1CN(CC12CC(=O)NC2=O)C3=C(C=C(C=N3)C(F)(F)F)Cl",
"CC1=NN... | [
0.11126131564378738,
0.10900501161813736,
0.1017904132604599,
0.09592285007238388,
0.09356580674648285,
0.09151042997837067,
0.08949077129364014,
0.08686194568872452,
0.08628140389919281,
0.08582670241594315,
0.08428503572940826,
0.08405693620443344,
0.08339422941207886,
0.0832706540822982... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,729 | test | Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O | [M+H]+ | null | null | 334.05647 | 20 | null | null | 1 | 206 | 0.105005 | Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O | 0.105005 | [
"Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O",
"C1CN(CC12CC(=O)NC2=O)C3=C(C=C(C=N3)C(F)(F)F)Cl",
"C1=COC(=C1)CNC(=O)CNC2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1=COC=C1C(=O)NCCNC2=C(C=C(C=N2)C(F)(F)F)Cl",
"CC(=O)CN1C(=O)N(C(=N1)C2=CC=C(C=C2)Cl)CC(F)(F)F",
"CC(C(=O)N)NC1=CC(=O)NC2=C1C=C(C=C2Cl)C(F)(F)F",
"C1=CC(=CC=... | [
0.10500487685203552,
0.0687534511089325,
0.0589296780526638,
0.058496832847595215,
0.05834679678082466,
0.05833866819739342,
0.05808071419596672,
0.05598073452711105,
0.04954848065972328,
0.04952697083353996,
0.04948161542415619,
0.04703338444232941,
0.0438830591738224,
0.04268644005060196... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,730 | test | O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1 | [M-H]- | null | null | 315.04206 | 20 | null | null | 1 | 1,208 | 0.135773 | O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1 | 0.135773 | [
"O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1",
"C1C2=CC=CC=C2C(=O)N(C1=O)CC(C(=S)N)C(F)(F)F",
"C1CC(=O)N(C(=O)C1)C2=C(C=C(C=C2)C(F)(F)F)C(=S)N",
"C1=CC=C(C(=C1)C=C2C(=O)N(C(=O)S2)CCN)C(F)(F)F",
"CN1C(=O)C(=C(N1)C2=CC(=C(C=C2)SC)C(F)(F)F)C=O",
"COC(=O)C1=C(NC(=S)N1)CC2=CC=CC=C2C(F)(F)F",
"COC1=CC=C(C=C1)... | [
0.13577310740947723,
0.11735653877258301,
0.10181117802858353,
0.09773929417133331,
0.09768030047416687,
0.0974106639623642,
0.09551559388637543,
0.09309032559394836,
0.09256201982498169,
0.09208095818758011,
0.09176990389823914,
0.09049162268638611,
0.09037657082080841,
0.0902509093284607... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,731 | test | O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1 | [M-H]- | null | null | 315.04206 | 20 | null | null | 1 | 1,208 | 0.149481 | O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1 | 0.149481 | [
"O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1",
"C1=CC=C2C(=C1)C(=C(C=N2)C(=O)O)NCCSC(F)(F)F",
"C1C2=CC=CC=C2C(=O)N(C1=O)CC(C(=S)N)C(F)(F)F",
"C1=CC=C2C(=C1)C=C(NC2=O)C(=O)NCCSC(F)(F)F",
"C1=CC=C2C(=C1)C(=CC(=N2)C(=O)O)NCCSC(F)(F)F",
"CN1C(=O)C(=C(N1)C2=CC(=C(C=C2)SC)C(F)(F)F)C=O",
"C1=CSC(=C1)CNC(=O)CN2... | [
0.14948125183582306,
0.12219787389039993,
0.10892410576343536,
0.10696585476398468,
0.10252539813518524,
0.10161040723323822,
0.1006077229976654,
0.09903935343027115,
0.09844617545604706,
0.09815511107444763,
0.09709402918815613,
0.09619519859552383,
0.09580724686384201,
0.0943275690078735... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,732 | test | O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1 | [M-H]- | null | null | 315.04206 | 60 | null | null | 1 | 1,208 | 0.139653 | O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1 | 0.139653 | [
"O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1",
"C1C2=CC=CC=C2C(=O)N(C1=O)CC(C(=S)N)C(F)(F)F",
"C1=CC=C(C(=C1)C=C2C(=O)N(C(=O)S2)CCN)C(F)(F)F",
"CN1C(=O)C(=C(N1)C2=CC(=C(C=C2)SC)C(F)(F)F)C=O",
"C1CC(=O)N(C(=O)C1)C2=C(C=C(C=C2)C(F)(F)F)C(=S)N",
"COC1=CC=C(C=C1)CN2C(=O)C=C(NC2=S)C(F)(F)F",
"COC(=O)C1=C(NC(... | [
0.13965293765068054,
0.11057420074939728,
0.09380144625902176,
0.09357753396034241,
0.09330394119024277,
0.0917467251420021,
0.091008760035038,
0.08853527903556824,
0.08642545342445374,
0.0857059508562088,
0.08561250567436218,
0.08558929711580276,
0.08550846576690674,
0.08427797257900238,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,733 | test | O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1 | [M-H]- | null | null | 315.04206 | 15 | null | null | 1 | 1,208 | 0.124204 | O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1 | 0.124204 | [
"O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1",
"C1=CC=C2C(=C1)C(=C(C=N2)C(=O)O)NCCSC(F)(F)F",
"C1=CC=C2C(=C1)C=C(NC2=O)C(=O)NCCSC(F)(F)F",
"C1=CC=C(C=C1)OCCSC2=NC(=CC(=O)N2)C(F)(F)F",
"C1=CC=C2C(=C1)C(=CC(=N2)C(=O)O)NCCSC(F)(F)F",
"C1=CSC(=C1)CNC(=O)CN2C=C(C=CC2=O)C(F)(F)F",
"C1=CC=C2C(=C1)C(=CC(=N2)NCC... | [
0.12420438230037689,
0.1196184828877449,
0.09847243875265121,
0.0966951847076416,
0.09580299258232117,
0.09459076821804047,
0.09236271679401398,
0.09039370715618134,
0.08954839408397675,
0.08924513310194016,
0.08854427188634872,
0.08821225166320801,
0.08753318339586258,
0.08710494637489319... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,734 | test | O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1 | [M-H]- | null | null | 315.04206 | 20 | null | null | 1 | 1,208 | 0.119782 | O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1 | 0.119782 | [
"O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1",
"C1=CC=C2C(=C1)C(=C(C=N2)C(=O)O)NCCSC(F)(F)F",
"C1=CC=C(C=C1)OCCSC2=NC(=CC(=O)N2)C(F)(F)F",
"C1=CC=C2C(=C1)C=C(NC2=O)C(=O)NCCSC(F)(F)F",
"C1=CC=C2C(=C1)C(=CC(=N2)C(=O)O)NCCSC(F)(F)F",
"C1=CSC(=C1)CNC(=O)CN2C=C(C=CC2=O)C(F)(F)F",
"C1=CC=C2C(=C1)C(=CC(=N2)NCC... | [
0.11978224664926529,
0.11899199336767197,
0.09864644706249237,
0.09820912033319473,
0.0950435921549797,
0.09388034045696259,
0.09227189421653748,
0.09003905951976776,
0.08997626602649689,
0.08838169276714325,
0.08759918808937073,
0.08757438510656357,
0.08722865581512451,
0.0869887843728065... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,735 | test | O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1 | [M-H]- | null | null | 315.04206 | 20 | null | null | 2 | 1,208 | 0.119763 | C1=CC=C2C(=C1)C(=C(C=N2)C(=O)O)NCCSC(F)(F)F | 0.120135 | [
"C1=CC=C2C(=C1)C(=C(C=N2)C(=O)O)NCCSC(F)(F)F",
"O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1",
"C1=CC=C(C=C1)OCCSC2=NC(=CC(=O)N2)C(F)(F)F",
"C1=CC=C2C(=C1)C=C(NC2=O)C(=O)NCCSC(F)(F)F",
"C1=CC=C2C(=C1)C(=CC(=N2)C(=O)O)NCCSC(F)(F)F",
"C1=CSC(=C1)CNC(=O)CN2C=C(C=CC2=O)C(F)(F)F",
"C1=CC=C2C(=C1)C(=CC(=N2)NCC... | [
0.12013496458530426,
0.1197630763053894,
0.09991445392370224,
0.09868326038122177,
0.0958595722913742,
0.09475568681955338,
0.09308696538209915,
0.09086671471595764,
0.0907166451215744,
0.0893968790769577,
0.08864724636077881,
0.08863213658332825,
0.0882100760936737,
0.08817456662654877,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,736 | test | O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1 | [M-H]- | null | null | 315.04206 | 15 | null | null | 1 | 1,208 | 0.12448 | O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1 | 0.12448 | [
"O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1",
"C1=CC=C2C(=C1)C(=C(C=N2)C(=O)O)NCCSC(F)(F)F",
"C1=CC=C2C(=C1)C=C(NC2=O)C(=O)NCCSC(F)(F)F",
"C1=CC=C(C=C1)OCCSC2=NC(=CC(=O)N2)C(F)(F)F",
"C1=CC=C2C(=C1)C(=CC(=N2)C(=O)O)NCCSC(F)(F)F",
"C1=CSC(=C1)CNC(=O)CN2C=C(C=CC2=O)C(F)(F)F",
"C1=CC=C2C(=C1)C(=CC(=N2)NCC... | [
0.12448020279407501,
0.12048614770174026,
0.09892597794532776,
0.09758713841438293,
0.09645742177963257,
0.09527385234832764,
0.09299841523170471,
0.09095589816570282,
0.09022095799446106,
0.09002508968114853,
0.08933740854263306,
0.0889553427696228,
0.08831192553043365,
0.0879531800746917... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,737 | test | O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1 | [M-H]- | null | null | 315.04206 | 60 | null | null | 1 | 1,208 | 0.138539 | O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1 | 0.138539 | [
"O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1",
"C1C2=CC=CC=C2C(=O)N(C1=O)CC(C(=S)N)C(F)(F)F",
"C1CC(=O)N(C(=O)C1)C2=C(C=C(C=C2)C(F)(F)F)C(=S)N",
"C1=CC=C(C(=C1)C=C2C(=O)N(C(=O)S2)CCN)C(F)(F)F",
"CN1C(=O)C(=C(N1)C2=CC(=C(C=C2)SC)C(F)(F)F)C=O",
"COC(=O)C1=C(NC(=S)N1)CC2=CC=CC=C2C(F)(F)F",
"COC1=CC=C(C=C1)... | [
0.13853931427001953,
0.1126956194639206,
0.09615213423967361,
0.09533357620239258,
0.09474390745162964,
0.09305282682180405,
0.09301319718360901,
0.08827275037765503,
0.08770270645618439,
0.0872848778963089,
0.08697003126144409,
0.0866183489561081,
0.08622214198112488,
0.08616133034229279,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,738 | test | O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1 | [M+H]+ | null | null | 317.05661 | 20 | null | null | 1 | 1,208 | 0.1246 | O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1 | 0.1246 | [
"O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1",
"C1C2=CC=CC=C2C(=O)N(C1=O)CC(C(=S)N)C(F)(F)F",
"C1CC(=O)N(C(=O)C1)C2=C(C=C(C=C2)C(F)(F)F)C(=S)N",
"C1=CC=C2C(=C1)C(=C(C=N2)C(=O)O)NCCSC(F)(F)F",
"C1CSCC1N2C(=O)C3=C(C=C(C=C3)C(F)(F)F)NC2=O",
"CC1CC(=O)N(C1=O)C2=C(C=C(C=C2)C(F)(F)F)C(=S)N",
"C=C.C1C(=O)NC(=S... | [
0.12460003793239594,
0.12230020016431808,
0.10601828992366791,
0.10277725011110306,
0.10027061402797699,
0.0971081331372261,
0.09700943529605865,
0.0968366488814354,
0.09583134949207306,
0.09523114562034607,
0.09513633698225021,
0.09462517499923706,
0.09331707656383514,
0.09144211560487747... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,739 | test | O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1 | [M+H]+ | null | null | 317.05661 | 20 | null | null | 1 | 1,208 | 0.121203 | O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1 | 0.121203 | [
"O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1",
"C1C2=CC=CC=C2C(=O)N(C1=O)CC(C(=S)N)C(F)(F)F",
"C1CC(=O)N(C(=O)C1)C2=C(C=C(C=C2)C(F)(F)F)C(=S)N",
"C1CSCC1N2C(=O)C3=C(C=C(C=C3)C(F)(F)F)NC2=O",
"CC1CC(=O)N(C1=O)C2=C(C=C(C=C2)C(F)(F)F)C(=S)N",
"C1=CC=C2C(=C1)C(=C(C=N2)C(=O)O)NCCSC(F)(F)F",
"C=C.C1C(=O)NC(=S... | [
0.12120349705219269,
0.1180354505777359,
0.10376112163066864,
0.09879376739263535,
0.09527711570262909,
0.0945819616317749,
0.09453126788139343,
0.09383733570575714,
0.09293506294488907,
0.09216983616352081,
0.09179539978504181,
0.0915527194738388,
0.09011721611022949,
0.08939585089683533,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,740 | test | O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1 | [M+H]+ | null | null | 317.05661 | 60 | null | null | 1 | 1,208 | 0.130661 | O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1 | 0.130661 | [
"O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1",
"C1=CC=C2C(=C1)C(=C(C=N2)C(=O)O)NCCSC(F)(F)F",
"C1C2=CC=CC=C2C(=O)N(C1=O)CC(C(=S)N)C(F)(F)F",
"C1=CC=C2C(=C1)C=C(NC2=O)C(=O)NCCSC(F)(F)F",
"C1CNC(=O)C(=C1O)C(=S)NC2=CC=CC=C2C(F)(F)F",
"C1=CSC(=C1)CNC(=O)CN2C=C(C=CC2=O)C(F)(F)F",
"C1=CC=C2C(=C1)C(=CN=C2NCCSC... | [
0.13066071271896362,
0.122897207736969,
0.11354577541351318,
0.10066007077693939,
0.09836151450872421,
0.09795111417770386,
0.09702779352664948,
0.09697845578193665,
0.09618105739355087,
0.09474977105855942,
0.09468399733304977,
0.09440276026725769,
0.09390038996934891,
0.09331585466861725... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,741 | test | O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1 | [M+H]+ | null | null | 317.05661 | 30 | null | null | 1 | 1,208 | 0.139964 | O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1 | 0.139964 | [
"O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1",
"C1=CC=C2C(=C1)C(=C(C=N2)C(=O)O)NCCSC(F)(F)F",
"C1C2=CC=CC=C2C(=O)N(C1=O)CC(C(=S)N)C(F)(F)F",
"C1=CC=C2C(=C1)C=C(NC2=O)C(=O)NCCSC(F)(F)F",
"CN1C(=O)C(=C(N1)C2=CC(=C(C=C2)SC)C(F)(F)F)C=O",
"COC1=CC=C(C=C1)CN2C(=O)C=C(NC2=S)C(F)(F)F",
"C1CC(=O)N(C(=O)C1)C2=C(... | [
0.13996370136737823,
0.1144319623708725,
0.11262284219264984,
0.09545150399208069,
0.09513599425554276,
0.09348349273204803,
0.09343051165342331,
0.09342733025550842,
0.09318169951438904,
0.09277716279029846,
0.09270240366458893,
0.09225699305534363,
0.09189065545797348,
0.0912613123655319... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,742 | test | O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1 | [M+H]+ | null | null | 317.05661 | 20 | null | null | 1 | 1,208 | 0.125391 | O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1 | 0.125391 | [
"O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1",
"C1C2=CC=CC=C2C(=O)N(C1=O)CC(C(=S)N)C(F)(F)F",
"C1CSCC1N2C(=O)C3=C(C=C(C=C3)C(F)(F)F)NC2=O",
"C1CC(=O)N(C(=O)C1)C2=C(C=C(C=C2)C(F)(F)F)C(=S)N",
"COC(=O)C1=C(NC(=S)N1)CC2=CC=CC=C2C(F)(F)F",
"COC1=CC=C(C=C1)CN2C(=O)C(=C(C=N2)S)C(F)(F)F",
"C1CSCC1N2C(=O)C3=C(C... | [
0.12539079785346985,
0.10326619446277618,
0.08806571364402771,
0.08791537582874298,
0.08367795497179031,
0.08113913238048553,
0.08100191503763199,
0.08083120733499527,
0.07971484959125519,
0.07928931713104248,
0.07876697182655334,
0.07806259393692017,
0.07653201371431351,
0.076077401638031... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,743 | test | Cn1ncc2c1nnn(CC(=O)Nc1cc(F)ccc1)c2=O | [M-H]- | null | null | 301.08548 | 20 | null | null | 1 | 77 | 0.115148 | Cn1ncc2c1nnn(CC(=O)Nc1cc(F)ccc1)c2=O | 0.115148 | [
"Cn1ncc2c1nnn(CC(=O)Nc1cc(F)ccc1)c2=O",
"CC1=NC2=C(C=C(C=C2)F)C(=O)N1CC(=O)NC3=NC=NN3",
"CN1C2=C(C(=O)N(C=N2)CC(=O)NC3=CC=CC=C3F)N=N1",
"CC1=C(C(=O)N2C(=N1)N=CN2)NC(=O)NC3=CC=CC=C3F",
"CNC(=O)CN1C=NC2=C(C1=O)N=NN2C3=CC(=CC=C3)F",
"C1=CC(=CC=C1C2=NN3C(=C2)C(=O)NN=C3CC(=O)NN)F",
"CC1=C(C=CC(=C1)F)N2C=C(C(... | [
0.1151476725935936,
0.08636010438203812,
0.08588772267103195,
0.08190783113241196,
0.08180535584688187,
0.08134692162275314,
0.0776505172252655,
0.0770382508635521,
0.07646618038415909,
0.07641759514808655,
0.07559893280267715,
0.07373080402612686,
0.07311646640300751,
0.07006093114614487,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,744 | test | Cn1ncc2c1nnn(CC(=O)Nc1cc(F)ccc1)c2=O | [M-H]- | null | null | 301.08548 | 20 | null | null | 1 | 77 | 0.124481 | Cn1ncc2c1nnn(CC(=O)Nc1cc(F)ccc1)c2=O | 0.124481 | [
"Cn1ncc2c1nnn(CC(=O)Nc1cc(F)ccc1)c2=O",
"CC1=NC2=C(C=C(C=C2)F)C(=O)N1CC(=O)NC3=NC=NN3",
"CN1C2=C(C(=O)N(C=N2)CC(=O)NC3=CC=CC=C3F)N=N1",
"C1=CC(=CC=C1C2=NN3C(=C2)C(=O)NN=C3CC(=O)NN)F",
"CNC(=O)CN1C=NC2=C(C1=O)N=NN2C3=CC(=CC=C3)F",
"CC1=C(C(=O)N2C(=N1)N=CN2)NC(=O)NC3=CC=CC=C3F",
"C1=CC(=CC(=C1)F)CNC2=NC=C... | [
0.12448091804981232,
0.09791968017816544,
0.09697853028774261,
0.0958009585738182,
0.09233560413122177,
0.09143291413784027,
0.08999025821685791,
0.08942501991987228,
0.08900345861911774,
0.08782653510570526,
0.08751457184553146,
0.08349958062171936,
0.08286062628030777,
0.0825360566377639... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,745 | test | Cn1ncc2c1nnn(CC(=O)Nc1cc(F)ccc1)c2=O | [M-H]- | null | null | 301.08548 | 60 | null | null | 1 | 77 | 0.080719 | Cn1ncc2c1nnn(CC(=O)Nc1cc(F)ccc1)c2=O | 0.080719 | [
"Cn1ncc2c1nnn(CC(=O)Nc1cc(F)ccc1)c2=O",
"CN1C2=C(C(=O)N(C=N2)CC(=O)NC3=CC=CC=C3F)N=N1",
"CC1=C(C(=O)N2C(=N1)N=CN2)NC(=O)NC3=CC=CC=C3F",
"CC1=NC2=C(C=C(C=C2)F)C(=O)N1CC(=O)NC3=NC=NN3",
"CN1C2=C(C(=O)N(C=N2)CC(=O)NC3=CC=C(C=C3)F)N=N1",
"CNC(=O)CN1C=NC2=C(C1=O)N=NN2C3=CC(=CC=C3)F",
"CC(=O)C1=CC(=C(C=C1NC=C... | [
0.08071934431791306,
0.06368713080883026,
0.05781937018036842,
0.05770774185657501,
0.04990016296505928,
0.04851265251636505,
0.04472004249691963,
0.04424843564629555,
0.04307732358574867,
0.04072122275829315,
0.040129877626895905,
0.0398363396525383,
0.03890826553106308,
0.036638826131820... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,746 | test | Cn1ncc2c1nnn(CC(=O)Nc1cc(F)ccc1)c2=O | [M-H]- | null | null | 301.08548 | 30 | null | null | 1 | 77 | 0.106139 | Cn1ncc2c1nnn(CC(=O)Nc1cc(F)ccc1)c2=O | 0.106139 | [
"Cn1ncc2c1nnn(CC(=O)Nc1cc(F)ccc1)c2=O",
"C1=CC(=CC=C1C2=NN3C(=C2)C(=O)NN=C3CC(=O)NN)F",
"CC1=NC(=NN1)NC(=O)C2=NN(C=C2O)C3=CC=C(C=C3)F",
"C1=CC(=CC=C1CNC(=O)C2=NOC(=N2)CN3C=NC=N3)F",
"C1=CC2=C(C=C1F)C(=CC(=O)N2)C(=O)NCC3=NC(=NN3)N",
"CC1=NC2=C(C=C(C=C2)F)C(=O)N1CC(=O)NC3=NC=NN3",
"CN1C2=C(C(=O)N(C=N2)CC(... | [
0.10613878071308136,
0.08587068319320679,
0.083102747797966,
0.08255784213542938,
0.08235543221235275,
0.08195582777261734,
0.0793333575129509,
0.07842196524143219,
0.07791078835725784,
0.07725971937179565,
0.07691452652215958,
0.07668465375900269,
0.07631871104240417,
0.07565025985240936,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
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