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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
503,047 | test | O=C(O)c1nn(C2CCCCC2)cc1 | [M+H]+ | null | null | 195.1128 | 20 | null | null | 6,572 | 8,884 | 0.059808 | CCOC(=O)C1=CC(=NN1C)C2CC2 | 0.125953 | [
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"CC1=CC(=NO1)CC2CCCNC2=O",
"CC1=CC(=NN1CC(=O)OC)C2CC2",
"CC1=CC(=NN1C)C2(CC2)C(=O)OC",
"CCOC(=O)C1=CC(=NN1C2CC2)C",
"C1CN2CCC1C(C2)OC3=NOC=C3",
"COCN1C=NC2C1=CC(=CC2)OC",
"CC1=NN(C(=C1)C2CC2)CC(=O)OC",
"CC1=C(C(=NO1)C)CC(=O)NC2CC2",
"CCOC(=O)C1=C2CCCC2=NN1C",
"C1CCN(... | [
0.12595252692699432,
0.12271417677402496,
0.12173956632614136,
0.11966130137443542,
0.11852772533893585,
0.11673787236213684,
0.11641266196966171,
0.11517249792814255,
0.11428343504667282,
0.11383303254842758,
0.11246950924396515,
0.11180773377418518,
0.11154858767986298,
0.111198067665100... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,048 | test | O=C(O)c1nn(C2CCCCC2)cc1 | [M+Na]+ | null | null | 217.09475 | 20 | null | null | 7,001 | 8,884 | 0.035036 | CCC1=C(C=CC=[N+]1[O-])CC(=N)CO | 0.100476 | [
"CCC1=C(C=CC=[N+]1[O-])CC(=N)CO",
"C1=CC(=O)C(=CC1=O)NCCCCN",
"CC1CC(=C(C(N1C=O)C)C#N)OC",
"C=C(CN1CCC(CC1)C(=O)O)C#N",
"CC(C)(C)N1C(=O)C(NC1=O)CC#C",
"C1=CC(=CC(=C1)N)CNCCC(=O)O",
"CC1=C(N(C(=C1)O)CCCCC#N)O",
"CC1C(=NC)C(=O)C(C(=NC)C1=O)C",
"CC1C(=O)NC(C(=O)N1CC#C)(C)C",
"C1CCC(CC1)(OCC#N)OCC#N",... | [
0.10047581046819687,
0.09982509911060333,
0.0977146327495575,
0.09528520703315735,
0.09487923979759216,
0.09485366195440292,
0.0942201092839241,
0.09409661591053009,
0.093427874147892,
0.09319709241390228,
0.09290629625320435,
0.09289561212062836,
0.09245710074901581,
0.09179413318634033,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,049 | test | O=C(O)c1nn(C2CCCCC2)cc1 | [M+Na]+ | null | null | 217.09475 | 20 | null | null | 6,282 | 8,884 | 0.027098 | CC(=CN(C)C)C=C(C#N)C(=O)OC | 0.087462 | [
"CC(=CN(C)C)C=C(C#N)C(=O)OC",
"CCC1=C(C=CC=[N+]1[O-])CC(=N)CO",
"CC(C)(C)C(=O)C=C(C(=O)CC#N)N",
"C=C(CN1CCC(CC1)C(=O)O)C#N",
"CC1CC(=C(C(N1C=O)C)C#N)OC",
"COC(CCC(=O)C=[N+]=[N-])(C=C)C=C",
"CC1(C(C(C1(C#N)O)(C)C)(C#N)O)C",
"CC(C)(C)OC(=O)N=CC(=CN)C#C",
"CC1(CC(C(=O)C(=[N+]=[N-])C1=O)(C)C)C",
"CC1C... | [
0.08746153116226196,
0.08497966825962067,
0.08385241031646729,
0.08359415084123611,
0.08240707963705063,
0.08238643407821655,
0.08212612569332123,
0.08172345161437988,
0.0811489075422287,
0.08114489912986755,
0.08033515512943268,
0.07979360967874527,
0.07923828810453415,
0.0791041254997253... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,050 | test | O=C(O)c1nn(C2CCCCC2)cc1 | [M+Na]+ | null | null | 217.09475 | 30 | null | null | 6,542 | 8,884 | 0.035722 | C1=CC(=O)C(=CC1=O)NCCCCN | 0.097501 | [
"C1=CC(=O)C(=CC1=O)NCCCCN",
"CCC1=C(C=CC=[N+]1[O-])CC(=N)CO",
"CC1CC(=C(C(N1C=O)C)C#N)OC",
"C=C(CN1CCC(CC1)C(=O)O)C#N",
"CC1=C(N(C(=C1)O)CCCCC#N)O",
"CC(=CN(C)C)C=C(C#N)C(=O)OC",
"C1=CC(=CC(=C1)N)CNCCC(=O)O",
"CC1(CC(C(=O)C(=[N+]=[N-])C1=O)(C)C)C",
"COC=C(C#N)C(=O)N1CCCCC1",
"CC1C(=O)NC(C(=O)N1CC#... | [
0.09750084578990936,
0.09722527861595154,
0.09688588231801987,
0.09570826590061188,
0.09544932842254639,
0.09480057656764984,
0.09431785345077515,
0.09353102743625641,
0.09329455345869064,
0.09327815473079681,
0.09305127710103989,
0.09291516244411469,
0.09236043691635132,
0.092045456171035... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,051 | test | O=C(O)c1nn(C2CCCCC2)cc1 | [M+Na]+ | null | null | 217.09475 | 20 | null | null | 2,592 | 8,884 | 0.04635 | CC(=CN(C)C)C=C(C#N)C(=O)OC | 0.093146 | [
"CC(=CN(C)C)C=C(C#N)C(=O)OC",
"CC(C)(C)C(=O)C=C(C(=O)CC#N)N",
"COC(CCC(=O)C=[N+]=[N-])(C=C)C=C",
"CC(=CC=C(C=C)C(=O)N)C(=O)NC",
"CC(C)(C)OC(=O)N=CC(=CN)C#C",
"CN(C(=O)CC(=O)N)C(=CC=C)C=C",
"CC1C(C(=O)C2=C(O1)C(=CN2)C)NC",
"CNC(=O)C(=C)C=C(C=C)C(=O)NC",
"CC(C)C(=O)C=NC(=CNC=C)C=O",
"C=C(CN1CCC(CC1)... | [
0.0931461900472641,
0.09294194728136063,
0.09175975620746613,
0.09118793904781342,
0.08966688811779022,
0.08886229991912842,
0.08882758766412735,
0.08613312989473343,
0.08602674305438995,
0.0854712575674057,
0.08497853577136993,
0.08441773056983948,
0.08431778848171234,
0.08369861543178558... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,052 | test | O=C(O)c1nn(C2CCCCC2)cc1 | [M+Na]+ | null | null | 217.09475 | 20 | null | null | 1,908 | 8,884 | 0.048278 | CC(C)(C)C(=O)C=C(C(=O)CC#N)N | 0.094595 | [
"CC(C)(C)C(=O)C=C(C(=O)CC#N)N",
"CC(=CN(C)C)C=C(C#N)C(=O)OC",
"CC(=CC=C(C=C)C(=O)N)C(=O)NC",
"COC(CCC(=O)C=[N+]=[N-])(C=C)C=C",
"CC(C)(C)OC(=O)N=CC(=CN)C#C",
"CN(C(=O)CC(=O)N)C(=CC=C)C=C",
"CNC(=O)C(=C)C=C(C=C)C(=O)NC",
"CC(C)C(=O)C=NC(=CNC=C)C=O",
"C=CCN(CC=C)C(=O)CCN=C=O",
"CCCOC(=O)C(C)(C)C(C#N... | [
0.09459486603736877,
0.09444072842597961,
0.0936485081911087,
0.093006432056427,
0.09108977019786835,
0.09048598259687424,
0.088137686252594,
0.08754657953977585,
0.08721063286066055,
0.08698228001594543,
0.08650769293308258,
0.08617143332958221,
0.08586275577545166,
0.08581694215536118,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,053 | test | NC(=O)OC[C@H](N)Cc1ccccc1 | [M+H]+ | null | null | 195.1128 | 20 | null | null | 3,318 | 8,884 | 0.09741 | CC1=CC(=NN1CC(=O)OC)C2CC2 | 0.164919 | [
"CC1=CC(=NN1CC(=O)OC)C2CC2",
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"CC1=CC(=NN1C)C2(CC2)C(=O)OC",
"CC1=NN(C(=C1)C2CC2)CC(=O)OC",
"CCOC(=O)C1=CC(=NN1C2CC2)C",
"CC1=CC(=NO1)CN(C)C(=O)C2CC2",
"CC1=CC(=NO1)CC2CCCNC2=O",
"CC1=CC(=NO1)C(=O)NCC2CCC2",
"CC1=C(C=NO1)C(=O)NCC2CCC2",
"CC1=C(C(=NO1)C)CC(=O)NC2CC2",
... | [
0.16491913795471191,
0.16402573883533478,
0.1595821976661682,
0.15947215259075165,
0.1575048565864563,
0.15696494281291962,
0.1546395868062973,
0.1538020372390747,
0.15378892421722412,
0.15341445803642273,
0.1527620553970337,
0.15207800269126892,
0.15205799043178558,
0.15129074454307556,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,054 | test | NC(=O)OC[C@H](N)Cc1ccccc1 | [M+H]+ | null | null | 195.1128 | 20 | null | null | 2,819 | 8,884 | 0.097649 | CCOC(=O)C1=CC(=NN1C)C2CC2 | 0.158575 | [
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"CC1=CC(=NN1CC(=O)OC)C2CC2",
"CC1=CC(=NN1C)C2(CC2)C(=O)OC",
"CCOC(=O)C1=CC(=NN1C2CC2)C",
"CC1=NN(C(=C1)C2CC2)CC(=O)OC",
"CC1=CC(=NO1)CN(C)C(=O)C2CC2",
"CC1=CC(=NO1)CC2CCCNC2=O",
"CC1=CC(=NO1)C(=O)NCC2CCC2",
"CC1=C(C=NO1)C(=O)NCC2CCC2",
"CCOC(=O)C1=NN(C=C1C)C2CC2",
"C... | [
0.1585748791694641,
0.15810328722000122,
0.15263545513153076,
0.15222416818141937,
0.15207645297050476,
0.14913806319236755,
0.14866593480110168,
0.14660169184207916,
0.14608196914196014,
0.14598071575164795,
0.14569294452667236,
0.1455957591533661,
0.14496225118637085,
0.14495320618152618... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,055 | test | NC(=O)OC[C@H](N)Cc1ccccc1 | [M+H]+ | null | null | 195.1128 | 60 | null | null | 2,190 | 8,884 | 0.116667 | CCOC(=O)C1=CC(=NN1C)C2CC2 | 0.175014 | [
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"CC1=CC(=NN1CC(=O)OC)C2CC2",
"CC1=CC(=NN1C)C2(CC2)C(=O)OC",
"CCOC(=O)C1=CC(=NN1C2CC2)C",
"CC1=NN(C(=C1)C2CC2)CC(=O)OC",
"CC1=CC(=NO1)CN(C)C(=O)C2CC2",
"CC1=C(C(=NO1)C)C(=O)N2CCCC2",
"CC1=C(C(=NO1)C)CC(=O)NC2CC2",
"CC1=CC(=NO1)C(=O)NCC2CCC2",
"CC1=C(C=NO1)C(=O)NCC2CCC2"... | [
0.17501407861709595,
0.17252185940742493,
0.1685432493686676,
0.16839587688446045,
0.16771890223026276,
0.165541410446167,
0.16336794197559357,
0.1617240309715271,
0.16159765422344208,
0.16148501634597778,
0.16113002598285675,
0.16024337708950043,
0.16009698808193207,
0.1598900556564331,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,056 | test | NC(=O)OC[C@H](N)Cc1ccccc1 | [M+H]+ | null | null | 195.1128 | 15 | null | null | 2,156 | 8,884 | 0.091529 | CCOC(=O)C1=CC(=NN1C)C2CC2 | 0.143773 | [
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"CC1=CC(=NN1CC(=O)OC)C2CC2",
"CCOC(=O)C1=CC(=NN1C2CC2)C",
"CC1=CC(=NN1C)C2(CC2)C(=O)OC",
"CC1=NN(C(=C1)C2CC2)CC(=O)OC",
"CC1=CC(=NO1)CC2CCCNC2=O",
"CCOC(=O)C1=NN(C=C1C)C2CC2",
"CC1=CC(=NO1)CN(C)C(=O)C2CC2",
"CC1=C(C(=NO1)C)C(=O)N2CCCC2",
"CC1=C(C(=NO1)C)CC(=O)NC2CC2",
... | [
0.14377282559871674,
0.14230644702911377,
0.13825851678848267,
0.1380181908607483,
0.13800492882728577,
0.13548186421394348,
0.13341715931892395,
0.13299496471881866,
0.13293983042240143,
0.1319812685251236,
0.13121038675308228,
0.13096919655799866,
0.13087300956249237,
0.1302724927663803,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,057 | test | NC(=O)OC[C@H](N)Cc1ccccc1 | [M+H]+ | null | null | 195.1128 | 20 | null | null | 2,163 | 8,884 | 0.103798 | CCOC(=O)C1=CC(=NN1C)C2CC2 | 0.157767 | [
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"CC1=CC(=NN1CC(=O)OC)C2CC2",
"CC1=NN(C(=C1)C2CC2)CC(=O)OC",
"CC1=CC(=NN1C)C2(CC2)C(=O)OC",
"CCOC(=O)C1=CC(=NN1C2CC2)C",
"CC1=CC(=NO1)CN(C)C(=O)C2CC2",
"CC1=C(C(=NO1)C)C(=O)N2CCCC2",
"CC1=CC(=NO1)CC2CCCNC2=O",
"CC1=C(C(=NO1)C)CC(=O)NC2CC2",
"CCOC(=O)C1=NN(C=C1C)C2CC2",
... | [
0.15776684880256653,
0.15648257732391357,
0.15227991342544556,
0.1522110253572464,
0.15216657519340515,
0.1487661600112915,
0.1477229744195938,
0.14685457944869995,
0.14680778980255127,
0.14543098211288452,
0.1454143524169922,
0.14459097385406494,
0.1444622427225113,
0.1442798376083374,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,058 | test | NC(=O)OC[C@H](N)Cc1ccccc1 | [M+H]+ | null | null | 195.1128 | 20 | null | null | 3,145 | 8,884 | 0.104861 | CC1=CC(=NN1CC(=O)OC)C2CC2 | 0.169284 | [
"CC1=CC(=NN1CC(=O)OC)C2CC2",
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"CC1=CC(=NN1C)C2(CC2)C(=O)OC",
"CC1=NN(C(=C1)C2CC2)CC(=O)OC",
"CC1=CC(=NO1)CN(C)C(=O)C2CC2",
"CCOC(=O)C1=CC(=NN1C2CC2)C",
"CC1=C(C(=NO1)C)CC(=O)NC2CC2",
"CC1=C(C=NO1)C(=O)NCC2CCC2",
"CC(C)C1=CC(=NO1)C(=O)NC2CC2",
"CC1=C(C(=NO1)C=O)N2CCCCC2"... | [
0.16928377747535706,
0.16834208369255066,
0.1652962863445282,
0.16525840759277344,
0.16383109986782074,
0.1620240956544876,
0.16134262084960938,
0.15997491776943207,
0.15981826186180115,
0.1593395173549652,
0.15929554402828217,
0.15900520980358124,
0.15844519436359406,
0.1583346426486969,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,059 | test | NC(=O)OC[C@H](N)Cc1ccccc1 | [M+H]+ | null | null | 195.1128 | 20 | null | null | 2,854 | 8,884 | 0.100136 | CCOC(=O)C1=CC(=NN1C)C2CC2 | 0.161809 | [
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"CC1=CC(=NN1CC(=O)OC)C2CC2",
"CC1=CC(=NN1C)C2(CC2)C(=O)OC",
"CC1=NN(C(=C1)C2CC2)CC(=O)OC",
"CCOC(=O)C1=CC(=NN1C2CC2)C",
"CC1=CC(=NO1)CN(C)C(=O)C2CC2",
"CC1=CC(=NO1)CC2CCCNC2=O",
"CC1=CC(=NO1)C(=O)NCC2CCC2",
"CC1=C(C=NO1)C(=O)NCC2CCC2",
"CC1=C(C(=NO1)C)CC(=O)NC2CC2",
... | [
0.16180860996246338,
0.16146722435951233,
0.15606971085071564,
0.15556025505065918,
0.15543879568576813,
0.1528012901544571,
0.15192070603370667,
0.15010035037994385,
0.14960670471191406,
0.1495998352766037,
0.1487756073474884,
0.148749440908432,
0.1486305296421051,
0.14862671494483948,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,060 | test | NC(=O)OC[C@H](N)Cc1ccccc1 | [M+H]+ | null | null | 195.1128 | 60 | null | null | 2,185 | 8,884 | 0.117357 | CCOC(=O)C1=CC(=NN1C)C2CC2 | 0.175522 | [
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"CC1=CC(=NN1CC(=O)OC)C2CC2",
"CC1=CC(=NN1C)C2(CC2)C(=O)OC",
"CCOC(=O)C1=CC(=NN1C2CC2)C",
"CC1=NN(C(=C1)C2CC2)CC(=O)OC",
"CC1=CC(=NO1)CN(C)C(=O)C2CC2",
"CC1=C(C(=NO1)C)C(=O)N2CCCC2",
"CC1=C(C(=NO1)C)CC(=O)NC2CC2",
"CC1=CC(=NO1)C(=O)NCC2CCC2",
"CC1=C(C=NO1)C(=O)NCC2CCC2"... | [
0.17552241683006287,
0.17299884557724,
0.16913722455501556,
0.1688907891511917,
0.16827714443206787,
0.16616055369377136,
0.16410499811172485,
0.16250357031822205,
0.16213461756706238,
0.16203701496124268,
0.16177725791931152,
0.16103577613830566,
0.16065368056297302,
0.16027522087097168,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,061 | test | NC(=O)OC[C@H](N)Cc1ccccc1 | [M+H]+ | null | null | 195.1128 | 15 | null | null | 2,417 | 8,884 | 0.094154 | CCOC(=O)C1=CC(=NN1C)C2CC2 | 0.148963 | [
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"CC1=CC(=NN1CC(=O)OC)C2CC2",
"CC1=NN(C(=C1)C2CC2)CC(=O)OC",
"CC1=CC(=NN1C)C2(CC2)C(=O)OC",
"CCOC(=O)C1=CC(=NN1C2CC2)C",
"CC1=CC(=NO1)CC2CCCNC2=O",
"CC1=CC(=NO1)CN(C)C(=O)C2CC2",
"CC1=C(C(=NO1)C)C(=O)N2CCCC2",
"CCOC(=O)C1=NN(C=C1C)C2CC2",
"CC1=C(C(=NO1)C)CC(=O)NC2CC2",
... | [
0.14896254241466522,
0.14799809455871582,
0.1437569111585617,
0.14354556798934937,
0.14342369139194489,
0.1409062147140503,
0.13896358013153076,
0.13844598829746246,
0.1381438970565796,
0.13803593814373016,
0.13621245324611664,
0.13604511320590973,
0.13556288182735443,
0.135461688041687,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,062 | test | NC(=O)OC[C@H](N)Cc1ccccc1 | [M+H]+ | null | null | 195.1128 | 20 | null | null | 2,052 | 8,884 | 0.107022 | CCOC(=O)C1=CC(=NN1C)C2CC2 | 0.159743 | [
"CCOC(=O)C1=CC(=NN1C)C2CC2",
"CC1=CC(=NN1CC(=O)OC)C2CC2",
"CC1=CC(=NN1C)C2(CC2)C(=O)OC",
"CC1=NN(C(=C1)C2CC2)CC(=O)OC",
"CCOC(=O)C1=CC(=NN1C2CC2)C",
"CC1=CC(=NO1)CN(C)C(=O)C2CC2",
"CC1=C(C(=NO1)C)C(=O)N2CCCC2",
"CC1=C(C(=NO1)C)CC(=O)NC2CC2",
"CC1=CC(=NO1)CC2CCCNC2=O",
"CC(C)C1=CC(=NO1)C(=O)NC2CC2"... | [
0.15974310040473938,
0.15825165808200836,
0.15430065989494324,
0.15424108505249023,
0.15410549938678741,
0.15108126401901245,
0.15040326118469238,
0.14945600926876068,
0.14834800362586975,
0.14771988987922668,
0.14669828116893768,
0.14668242633342743,
0.14661072194576263,
0.146353319287300... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,063 | test | CN1CCN(c2nnc(C(=O)O)cc2)CC1 | [M+H]+ | null | null | 223.11895 | 20 | null | null | 735 | 4,537 | 0.054204 | C1CN2C3OC4C5OC3N3CCN5C(C23)N14 | 0.154885 | [
"C1CN2C3OC4C5OC3N3CCN5C(C23)N14",
"Cc1nonc1C(=O)N1CC2CCNC2C1",
"O=C1N2CCCN3C(=O)N4CCCN1C4C23",
"CC(C)(C=C=O)ON1Cc2n[nH]c(N)c2C1",
"COc1nc2nn(C(C)C)cc2c(=O)n1C",
"Cc1nn(C)c2c1NC(=O)C1COCC1N2",
"O=C1C(=O)N2CCN3CCN4CCN1C2C43",
"NC(=O)N1C=CC2CCN1C2.c1cocn1",
"Nc1nonc1C(=O)NCC1(C2CC2)CC1",
"OCC1CCC(N2C... | [
0.15488457679748535,
0.12422683089971542,
0.11893787980079651,
0.11309732496738434,
0.11210031062364578,
0.11193612217903137,
0.1079602912068367,
0.10751282423734665,
0.10668684542179108,
0.10446564853191376,
0.10252170264720917,
0.10027159750461578,
0.10008011758327484,
0.0996447652578353... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,064 | test | CN1CCN(c2nnc(C(=O)O)cc2)CC1 | [M+H]+ | null | null | 223.11895 | 20 | null | null | 766 | 4,537 | 0.055558 | C1CN2C3OC4C5OC3N3CCN5C(C23)N14 | 0.152494 | [
"C1CN2C3OC4C5OC3N3CCN5C(C23)N14",
"Cc1nonc1C(=O)N1CC2CCNC2C1",
"O=C1N2CCCN3C(=O)N4CCCN1C4C23",
"COc1nc2nn(C(C)C)cc2c(=O)n1C",
"CC(C)(C=C=O)ON1Cc2n[nH]c(N)c2C1",
"Cc1nn(C)c2c1NC(=O)C1COCC1N2",
"NC(=O)N1C=CC2CCN1C2.c1cocn1",
"Nc1nonc1C(=O)NCC1(C2CC2)CC1",
"O=C1C(=O)N2CCN3CCN4CCN1C2C43",
"Nc1nonc1C(=... | [
0.15249449014663696,
0.12821806967258453,
0.11881159991025925,
0.11486096680164337,
0.11416152119636536,
0.11302004754543304,
0.1107797920703888,
0.10866376012563705,
0.10760872066020966,
0.10626805573701859,
0.10578697919845581,
0.10363669693470001,
0.10218878090381622,
0.1017867028713226... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,065 | test | CN1CCN(c2nnc(C(=O)O)cc2)CC1 | [M+H]+ | null | null | 223.11895 | 30 | null | null | 1,364 | 4,537 | 0.04813 | Cc1nonc1C(=O)N1CC2CCNC2C1 | 0.119279 | [
"Cc1nonc1C(=O)N1CC2CCNC2C1",
"NC(=O)ON1CCN(c2ccccn2)CC1",
"Nc1nonc1C(=O)N(CC1CC1)C1CC1",
"Nc1nccnc1C(=O)NCC1CCOC1",
"Nc1nonc1C(=O)NC(C1CC1)C1CC1",
"Nc1nonc1C(=O)NCC1CC=CCC1",
"COC(CNc1nc2ccccn2n1)OC",
"Nc1nccnc1C(=O)NCC1CCCO1",
"Nc1nccnc1C(=O)NCC1(O)CCC1",
"COCC(CO)Nc1nc2ccccn2n1",
"CC(=O)ON1CCN... | [
0.11927908658981323,
0.11202982068061829,
0.10811354219913483,
0.10796374082565308,
0.10690902918577194,
0.10689941048622131,
0.10374312102794647,
0.10321404784917831,
0.10287140309810638,
0.10227396339178085,
0.09972599148750305,
0.09921075403690338,
0.09803410619497299,
0.097849786281585... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,066 | test | CN1CCN(c2nnc(C(=O)O)cc2)CC1 | [M+H]+ | null | null | 223.11895 | 60 | null | null | 237 | 4,537 | 0.113076 | NNC(N)=Nc1ccc2c(c1)OCCCO2 | 0.150776 | [
"NNC(N)=Nc1ccc2c(c1)OCCCO2",
"NC(N)=NNCC1COc2ccccc2O1",
"Cn1cncc1COC(O)c1nccn1C",
"CC(C)N=Nc1ccc(OCC2CO2)nn1",
"CNCC(O)Cn1ccn2nccc2c1=O",
"NCCc1nnc(NCCc2ccco2)o1",
"NC(N)=NNCCc1ccc2c(c1)OCO2",
"COc1cc2nn(CCN)nc2cc1OC",
"OC(Cn1ccnc1)C(O)Cn1ccnc1",
"NCCOCCn1nc2ccccn2c1=O",
"Nc1cc(NN2CCOCC2)ccc1N=O... | [
0.15077611804008484,
0.14822815358638763,
0.14034374058246613,
0.13784898817539215,
0.1370069980621338,
0.13451141119003296,
0.13345575332641602,
0.13313868641853333,
0.13281692564487457,
0.1314106285572052,
0.13093718886375427,
0.13052698969841003,
0.13009732961654663,
0.12996333837509155... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,067 | test | CN1CCN(c2nnc(C(=O)O)cc2)CC1 | [M+H]+ | null | null | 223.11895 | 20 | null | null | 1,462 | 4,537 | 0.030173 | Cc1nonc1C(=O)N1CC2CCNC2C1 | 0.120532 | [
"Cc1nonc1C(=O)N1CC2CCNC2C1",
"NC(=O)N1C=CC2CCN1C2.c1cocn1",
"NC(=O)ON1CCN(c2ccccn2)CC1",
"Nc1nonc1C(=O)NC1CC2CCC1C2",
"C1CN2C3OC4C5OC3N3CCN5C(C23)N14",
"Nc1nonc1C(=O)N1CC2CCCC2C1",
"Nc1nonc1C(=O)NCC1CC=CCC1",
"O=C1N2CCCN3C(=O)N4CCCN1C4C23",
"CC(=O)Nc1nonc1C1=CCCN(C)C1",
"NC(CC1Cc2nccnc2CN1)C(=O)O"... | [
0.1205323189496994,
0.11012895405292511,
0.10826962441205978,
0.10790582001209259,
0.10478539764881134,
0.10240829735994339,
0.1010894626379013,
0.09964698553085327,
0.0978715568780899,
0.09645627439022064,
0.09574399888515472,
0.09564338624477386,
0.09512653946876526,
0.09499204903841019,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,068 | test | CN1CCN(c2nnc(C(=O)O)cc2)CC1 | [M+H]+ | null | null | 223.11895 | 45 | null | null | 770 | 4,537 | 0.099329 | Cc1nonc1C(=O)N1CC2CCNC2C1 | 0.136605 | [
"Cc1nonc1C(=O)N1CC2CCNC2C1",
"COC(CNc1nc2ccccn2n1)OC",
"CC(=O)ON1CCN(c2ncccn2)CC1",
"Nc1nonc1C(=O)NC(C1CC1)C1CC1",
"COCC(O)CNc1nc2ccccn2n1",
"COCC(CO)Nc1nc2ccccn2n1",
"Nc1nccnc1C(=O)NCC1CCCO1",
"Nc1nccnc1C(=O)NCC1CCOC1",
"NCc1cn(CC(=O)C2=CCCCO2)nn1",
"Nc1nonc1C(=O)N(CC1CC1)C1CC1",
"NCc1cn(CC(=O)... | [
0.13660509884357452,
0.13576671481132507,
0.13297860324382782,
0.1329459547996521,
0.13203439116477966,
0.1316191554069519,
0.131321981549263,
0.1304544359445572,
0.129999577999115,
0.12984907627105713,
0.1292571723461151,
0.12850794196128845,
0.12812745571136475,
0.12720134854316711,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,069 | test | CN1CCN(c2nnc(C(=O)O)cc2)CC1 | [M+H]+ | null | null | 223.11895 | 60 | null | null | 224 | 4,537 | 0.113083 | NNC(N)=Nc1ccc2c(c1)OCCCO2 | 0.150654 | [
"NNC(N)=Nc1ccc2c(c1)OCCCO2",
"NC(N)=NNCC1COc2ccccc2O1",
"Cn1cncc1COC(O)c1nccn1C",
"CC(C)N=Nc1ccc(OCC2CO2)nn1",
"CNCC(O)Cn1ccn2nccc2c1=O",
"NCCc1nnc(NCCc2ccco2)o1",
"NC(N)=NNCCc1ccc2c(c1)OCO2",
"COc1cc2nn(CCN)nc2cc1OC",
"OC(Cn1ccnc1)C(O)Cn1ccnc1",
"NCCOCCn1nc2ccccn2c1=O",
"Nc1cc(NN2CCOCC2)ccc1N=O... | [
0.15065442025661469,
0.1480664312839508,
0.14008304476737976,
0.13780683279037476,
0.13689842820167542,
0.13432130217552185,
0.13321109116077423,
0.13315007090568542,
0.1325373649597168,
0.13110984861850739,
0.13080504536628723,
0.13041096925735474,
0.13003849983215332,
0.12992915511131287... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,070 | test | CN1CCN(c2nnc(C(=O)O)cc2)CC1 | [M+H]+ | null | null | 223.11895 | 20 | null | null | 1,463 | 4,537 | 0.030149 | Cc1nonc1C(=O)N1CC2CCNC2C1 | 0.120529 | [
"Cc1nonc1C(=O)N1CC2CCNC2C1",
"NC(=O)N1C=CC2CCN1C2.c1cocn1",
"NC(=O)ON1CCN(c2ccccn2)CC1",
"Nc1nonc1C(=O)NC1CC2CCC1C2",
"C1CN2C3OC4C5OC3N3CCN5C(C23)N14",
"Nc1nonc1C(=O)N1CC2CCCC2C1",
"Nc1nonc1C(=O)NCC1CC=CCC1",
"O=C1N2CCCN3C(=O)N4CCCN1C4C23",
"CC(=O)Nc1nonc1C1=CCCN(C)C1",
"NC(CC1Cc2nccnc2CN1)C(=O)O"... | [
0.12052909284830093,
0.1100781038403511,
0.10825883597135544,
0.10788550972938538,
0.10482160747051239,
0.10231797397136688,
0.1010834276676178,
0.09962078928947449,
0.09789349138736725,
0.09644744545221329,
0.09572595357894897,
0.09559834748506546,
0.09510516375303268,
0.09495432674884796... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,071 | test | CN1CCN(c2ncc(C(=O)O)nc2)CC1 | [M+H]+ | null | null | 223.11895 | 30 | null | null | 500 | 4,537 | 0.044696 | C1CN2C3OC4C5OC3N3CCN5C(C23)N14 | 0.121842 | [
"C1CN2C3OC4C5OC3N3CCN5C(C23)N14",
"O=C1N2CCCN3C(=O)N4CCCN1C4C23",
"Cc1nonc1C(=O)N1CC2CCNC2C1",
"Nc1nonc1C(=O)N1CC2CCCC2C1",
"NC(=O)N1C=CC2CCN1C2.c1cocn1",
"COc1nc2nn(C(C)C)cc2c(=O)n1C",
"CC(C)(C=C=O)ON1Cc2n[nH]c(N)c2C1",
"O=C1C(=O)N2CCN3CCN4CCN1C2C43",
"Nc1nonc1C(=O)NCC1(C2CC2)CC1",
"Nc1nonc1C(=O)... | [
0.12184246629476547,
0.10683468729257584,
0.10631705075502396,
0.0975552648305893,
0.09694937616586685,
0.09496190398931503,
0.09466131776571274,
0.09452006220817566,
0.09430740773677826,
0.09368232637643814,
0.08901753276586533,
0.08735071867704391,
0.08641690015792847,
0.0861822217702865... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,072 | test | CN1CCN(c2ncc(C(=O)O)nc2)CC1 | [M+H]+ | null | null | 223.11895 | 30 | null | null | 542 | 4,537 | 0.047503 | Cc1nonc1C(=O)N1CC2CCNC2C1 | 0.114122 | [
"Cc1nonc1C(=O)N1CC2CCNC2C1",
"C1CN2C3OC4C5OC3N3CCN5C(C23)N14",
"Nc1nonc1C(=O)N1CC2CCCC2C1",
"O=C1N2CCCN3C(=O)N4CCCN1C4C23",
"NC(=O)N1C=CC2CCN1C2.c1cocn1",
"Nc1nonc1C(=O)NC1CC2CCC1C2",
"COc1nc2nn(C(C)C)cc2c(=O)n1C",
"Nc1nonc1C(=O)NCC1(C2CC2)CC1",
"CC(C)(C=C=O)ON1Cc2n[nH]c(N)c2C1",
"Nc1nonc1C(=O)N(C... | [
0.1141216903924942,
0.11328791081905365,
0.10547807812690735,
0.10344524681568146,
0.1023784875869751,
0.10080340504646301,
0.098517045378685,
0.09672822803258896,
0.09430345892906189,
0.09102664142847061,
0.0905211865901947,
0.09008629620075226,
0.08943593502044678,
0.0888446569442749,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,073 | test | CN1CCN(c2ncc(C(=O)O)nc2)CC1 | [M+H]+ | null | null | 223.11895 | 20 | null | null | 1,456 | 4,537 | 0.012824 | Nc1nonc1C(=O)N1CC2CCCC2C1 | 0.095591 | [
"Nc1nonc1C(=O)N1CC2CCCC2C1",
"NC(=O)N1C=CC2CCN1C2.c1cocn1",
"Cc1cc(C)n(CCOc2nonc2C)n1",
"Cc1nonc1C(=O)N1CC2CCNC2C1",
"Nc1nonc1C(=O)NC1CC2CCC1C2",
"NC(=O)ON1CCN(c2ccccn2)CC1",
"Nc1nonc1C(=O)NC(C1CC1)C1CC1",
"Nc1nonc1C(=O)N(CC1CC1)C1CC1",
"NC(=O)c1nc2n(n1)CCOC21CCCC1",
"Nc1nonc1C(=O)NCC1CC=CCC1",
... | [
0.09559096395969391,
0.09403916448354721,
0.09142488986253738,
0.0909632220864296,
0.08892858028411865,
0.08380979299545288,
0.0820564478635788,
0.08106864988803864,
0.07993417978286743,
0.07611054927110672,
0.07472972571849823,
0.07471964508295059,
0.07297027111053467,
0.07100798189640045... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,074 | test | CN1CCN(c2ncc(C(=O)O)nc2)CC1 | [M+H]+ | null | null | 223.11895 | 60 | null | null | 211 | 4,537 | 0.070037 | NCC1CC(Oc2ccc(C(N)=O)nn2)C1 | 0.110973 | [
"NCC1CC(Oc2ccc(C(N)=O)nn2)C1",
"COC1(OC)CN(c2nn(C)cc2C#N)C1",
"Cc1nn(C)c(N2CC(O)C(O)C2)c1C#N",
"COC1(C)CN(c2nccnc2C(N)=O)C1",
"C=CCNCc1nc(C(=O)NC2CC2)no1",
"COC1CN(c2cc(C(N)=NO)ccn2)C1",
"C#CCNCc1nc(N2CCOCC2)no1",
"CN(C)c1nc(C#N)c(N2CCOCC2)o1",
"CC(C)N=Nc1ccc(OCC2CO2)nn1",
"CNC(=O)N1CCn2ccc(C(N)=O... | [
0.11097293347120285,
0.11095698177814484,
0.10839997977018356,
0.10719509422779083,
0.1060916930437088,
0.1033996045589447,
0.1026245504617691,
0.0993095263838768,
0.09883740544319153,
0.09881696105003357,
0.09867900609970093,
0.09828144311904907,
0.0979958102107048,
0.09733163565397263,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,075 | test | CN1CCN(c2ncc(C(=O)O)nc2)CC1 | [M+H]+ | null | null | 223.11895 | 30 | null | null | 813 | 4,537 | 0.053819 | Cc1nonc1C(=O)N1CC2CCNC2C1 | 0.122495 | [
"Cc1nonc1C(=O)N1CC2CCNC2C1",
"NC(=O)ON1CCN(c2ccccn2)CC1",
"Nc1nonc1C(=O)NC1CC2CCC1C2",
"Nc1nonc1C(=O)N(CC1CC1)C1CC1",
"Nc1nonc1C(=O)NCC1CC=CCC1",
"Nc1nccnc1C(=O)NCC1CCOC1",
"Nc1nonc1C(=O)N1CC2CCCC2C1",
"Nc1nonc1C(=O)NC(C1CC1)C1CC1",
"Nc1nccnc1C(=O)NCC1CCCO1",
"Nc1nccnc1C(=O)NCC1(O)CCC1",
"O=C(O)... | [
0.12249492853879929,
0.11293774098157883,
0.10593777894973755,
0.10527193546295166,
0.1052013710141182,
0.10371759533882141,
0.10356107354164124,
0.10210103541612625,
0.10162249952554703,
0.1014784723520279,
0.1008191779255867,
0.1005343496799469,
0.09820951521396637,
0.0971149206161499,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,076 | test | CC(C)Cn1c(=O)n(C)c(=O)c2c1nc[nH]2 | [M-H]- | null | null | 221.1044 | 20 | null | null | 66 | 4,537 | 0.153916 | Cc1cc(C(N)=NO)nc(OC2CCC2)n1 | 0.175792 | [
"Cc1cc(C(N)=NO)nc(OC2CCC2)n1",
"Cc1cc(C(N)=NO)nc(OCC2CC2)n1",
"NCC1CC(Oc2nccnc2C(N)=O)C1",
"Cc1ccc(N2CCNCC2C(=O)O)nn1",
"NNC(N)=Nc1ccc2c(c1)OCCCO2",
"NCCc1nnc(NCCc2ccco2)o1",
"CCn1c(=O)n(C)c(=O)c2c1nc(C)n2C",
"CNCC(O)Cn1ccn2nccc2c1=O",
"COC1CCN(C(=O)c2cnc(N)cn2)C1",
"NC(N)=NNCC1COc2ccccc2O1",
"C... | [
0.1757921278476715,
0.17073050141334534,
0.17057490348815918,
0.1673392951488495,
0.1641080379486084,
0.16387839615345,
0.1636396199464798,
0.1633813977241516,
0.16310617327690125,
0.16214625537395477,
0.16210192441940308,
0.16209328174591064,
0.16207003593444824,
0.16186852753162384,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,077 | test | CC(C)Cn1c(=O)n(C)c(=O)c2c1nc[nH]2 | [M-H]- | null | null | 221.1044 | 20 | null | null | 64 | 4,537 | 0.14789 | CCn1c(=O)n(C)c(=O)c2c1nc(C)n2C | 0.162043 | [
"CCn1c(=O)n(C)c(=O)c2c1nc(C)n2C",
"NCC1CC(Oc2nccnc2C(N)=O)C1",
"Cc1cc(C(N)=NO)nc(OC2CCC2)n1",
"CC(C)n1c(=O)n(C)c(=O)c2c1ncn2C",
"Cc1ccc(N2CCNCC2C(=O)O)nn1",
"Cc1nc2onc(CCN(C)C)n2c1C=O",
"Cc1cc(C(O)Cc2nnn(C)n2)c(C)o1",
"COC1(C)CN(c2nccnc2C(N)=O)C1",
"CCCn1c(=O)n(C)c(=O)c2c1ncn2C",
"Cc1cn2cc(C(CN)C(... | [
0.16204331815242767,
0.1617959439754486,
0.15997254848480225,
0.15951190888881683,
0.15855492651462555,
0.15744663774967194,
0.15740787982940674,
0.15710611641407013,
0.15559419989585876,
0.1546531319618225,
0.1545533835887909,
0.15400058031082153,
0.15379372239112854,
0.15352395176887512,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,078 | test | CC(C)Cn1c(=O)n(C)c(=O)c2c1nc[nH]2 | [M-H]- | null | null | 221.1044 | 60 | null | null | 204 | 4,537 | 0.138309 | Cc1cc(C(N)=NO)nc(OC2CCC2)n1 | 0.16819 | [
"Cc1cc(C(N)=NO)nc(OC2CCC2)n1",
"Cc1cc(C(N)=NO)nc(OCC2CC2)n1",
"Cc1c(CN2CCCC2=N)[nH]c(=O)[nH]c1=O",
"COC1CC(NC(=O)c2cnc(N)cn2)C1",
"CNCC(O)Cn1ccn2nccc2c1=O",
"CNCc1nnc(NCCc2ccco2)o1",
"CC1CN(C(=O)c2cnc(N)cn2)CCO1",
"COC1CC(NC(=O)c2cncc(N)n2)C1",
"COC1CCN(C(=O)c2cnc(N)cn2)C1",
"COC(=O)N1CCc2cnc(CN)n... | [
0.1681901067495346,
0.16541838645935059,
0.16172999143600464,
0.1608153134584427,
0.15864592790603638,
0.15846192836761475,
0.15773119032382965,
0.15726664662361145,
0.15676799416542053,
0.15604107081890106,
0.1558459997177124,
0.15564772486686707,
0.15463367104530334,
0.15428458154201508,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,079 | test | CC(C)Cn1c(=O)n(C)c(=O)c2c1nc[nH]2 | [M-H]- | null | null | 221.1044 | 20 | null | null | 1,341 | 4,537 | 0.052211 | Cc1cc(C)n(CCOc2nonc2C)n1 | 0.138134 | [
"Cc1cc(C)n(CCOc2nonc2C)n1",
"CC1(C)CC(=O)C=C(Nc2nonc2N)C1",
"CC(=O)Nc1nonc1NC1=CCCCC1",
"NC(=O)c1noc(C2NCC3CCCC32)n1",
"NC(CC1Cc2nccnc2CN1)C(=O)O",
"NC(=O)c1cn[nH]c1NC(=O)C1CCCC1",
"CCOC(OCC)c1nc2ncncc2[nH]1",
"NC(=O)ON1CCN(c2ccccn2)CC1",
"Cc1cc(NC(=O)C2=NCCCCN2)no1",
"CC(C)Nc1ccc(N(C)O)c2nonc12",... | [
0.13813382387161255,
0.1248181015253067,
0.12464530020952225,
0.12319492548704147,
0.11949365586042404,
0.11536957323551178,
0.1140519306063652,
0.11073552072048187,
0.11002688109874725,
0.10991549491882324,
0.10926079750061035,
0.10741591453552246,
0.1073269248008728,
0.10658660531044006,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,080 | test | CC(C)Cn1c(=O)n(C)c(=O)c2c1nc[nH]2 | [M-H]- | null | null | 221.1044 | 45 | null | null | 47 | 4,537 | 0.136286 | Cc1cc(C(N)=NO)nc(OC2CCC2)n1 | 0.160353 | [
"Cc1cc(C(N)=NO)nc(OC2CCC2)n1",
"Cc1cc(C(N)=NO)nc(OCC2CC2)n1",
"NCC(O)C(N)c1ccc2[nH]c(=O)[nH]c2c1",
"NCC1CC(Oc2nccnc2C(N)=O)C1",
"Cc1c(CN2CCCC2=N)[nH]c(=O)[nH]c1=O",
"COC1CC(NC(=O)c2cnc(N)cn2)C1",
"COC1CC(NC(=O)c2cncc(N)n2)C1",
"COC(=O)N1CCc2cnc(CN)nc2C1",
"COC1CCN(C(=O)c2cnc(N)cn2)C1",
"COC1(c2ncc... | [
0.16035255789756775,
0.1561417579650879,
0.15351712703704834,
0.15219086408615112,
0.1509002149105072,
0.14842155575752258,
0.14532524347305298,
0.14523190259933472,
0.14486493170261383,
0.14464709162712097,
0.14450983703136444,
0.14444178342819214,
0.14424926042556763,
0.14407850801944733... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,081 | test | CC(C)Cn1c(=O)n(C)c(=O)c2c1nc[nH]2 | [M+H]+ | null | null | 223.11895 | 20 | null | null | 150 | 4,537 | 0.069641 | NCC(O)C(N)c1ccc2[nH]c(=O)[nH]c2c1 | 0.091802 | [
"NCC(O)C(N)c1ccc2[nH]c(=O)[nH]c2c1",
"Cc1[nH]n2cnnc2c1C(=O)OC(C)(C)C",
"CCCCc1nc2c(=O)[nH][nH]c(=O)c2n1C",
"CCCc1nc2c(=O)n(C)c(=O)[nH]c2n1C",
"Cc1nc(N2CCN(C)C(=O)C2)cc(=O)[nH]1",
"CCCc1nc2c(=O)n(C)[nH]c(=O)c2n1C",
"Cc1nc(NCC(=O)NC2CC2)cc(=O)[nH]1",
"Cc1nc(NC2CCC(=O)NC2)cc(=O)[nH]1",
"CCCc1nc2c(=O)[n... | [
0.09180206060409546,
0.09094582498073578,
0.0903601422905922,
0.08916764706373215,
0.08779395371675491,
0.08739422261714935,
0.0852619856595993,
0.08522957563400269,
0.08498793840408325,
0.0838128998875618,
0.08324186503887177,
0.08290810883045197,
0.08259998261928558,
0.0825040191411972,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,082 | test | CC(C)Cn1c(=O)n(C)c(=O)c2c1nc[nH]2 | [M+H]+ | null | null | 223.11895 | 20 | null | null | 427 | 4,537 | 0.069263 | Cc1[nH]n2cnnc2c1C(=O)OC(C)(C)C | 0.106232 | [
"Cc1[nH]n2cnnc2c1C(=O)OC(C)(C)C",
"O=c1[nH]nc(NC2CC3CCC2C3)c(=O)[nH]1",
"CCCCc1nc2c(=O)[nH][nH]c(=O)c2n1C",
"Cc1nc(N2CCN(C)C(=O)C2)cc(=O)[nH]1",
"COc1n[nH]c(NC(=O)C2C3CCCC32)n1",
"CCCC(C)Oc1ncc2[nH]c(=O)[nH]c2n1",
"Cc1nc(NC2CCC(=O)NC2)cc(=O)[nH]1",
"NC1CCCN(C(=O)c2c[nH]c(=O)cn2)C1",
"CCOC(C)COc1ncc2... | [
0.10623151808977127,
0.10076998174190521,
0.09936787188053131,
0.09873664379119873,
0.09723062068223953,
0.09614437818527222,
0.0952986553311348,
0.0948430523276329,
0.09452493488788605,
0.0937318503856659,
0.09347917139530182,
0.09305957704782486,
0.09296528995037079,
0.09295516461133957,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,083 | test | CC(C)Cn1c(=O)n(C)c(=O)c2c1nc[nH]2 | [M+H]+ | null | null | 223.11895 | 60 | null | null | 801 | 4,537 | 0.085299 | Cc1nc(NCC(=O)NC2CC2)cc(=O)[nH]1 | 0.121342 | [
"Cc1nc(NCC(=O)NC2CC2)cc(=O)[nH]1",
"Cc1nc(NC2CCC(=O)NC2)cc(=O)[nH]1",
"Cc1nc(NC2CCCNC2=O)cc(=O)[nH]1",
"Cc1nc(N2CCN(C)C(=O)C2)cc(=O)[nH]1",
"NC1CCCN(C(=O)c2c[nH]c(=O)cn2)C1",
"NCC1CCN(C(=O)c2c[nH]c(=O)cn2)C1",
"Cc1nc(N2CCCNC(=O)C2)cc(=O)[nH]1",
"NC1CCN(C(=O)c2c[nH]c(=O)cn2)CC1",
"CCCCc1nc2c(=O)[nH][... | [
0.12134245783090591,
0.1211908757686615,
0.12013591825962067,
0.11770305037498474,
0.11748283356428146,
0.1169704869389534,
0.1162600889801979,
0.11548494547605515,
0.1149519756436348,
0.11484203487634659,
0.11453235149383545,
0.11394582688808441,
0.11280064284801483,
0.1127791553735733,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,084 | test | CC(C)Cn1c(=O)n(C)c(=O)c2c1nc[nH]2 | [M+H]+ | null | null | 223.11895 | 30 | null | null | 231 | 4,537 | 0.056659 | Cc1[nH]n2cnnc2c1C(=O)OC(C)(C)C | 0.095529 | [
"Cc1[nH]n2cnnc2c1C(=O)OC(C)(C)C",
"O=c1[nH]nc(NC2CC3CCC2C3)c(=O)[nH]1",
"CCCCc1nc2c(=O)[nH][nH]c(=O)c2n1C",
"CCCC(C)c1nc2[nH]c(=O)[nH]c(=O)c2[nH]1",
"Cc1nc(N2CCN(C)C(=O)C2)cc(=O)[nH]1",
"NCC(O)C(N)c1ccc2[nH]c(=O)[nH]c2c1",
"O=c1[nH]nc(NCC2(C3CC3)CC2)c(=O)[nH]1",
"CCCCCc1nc2[nH]c(=O)[nH]c(=O)c2[nH]1",
... | [
0.09552854299545288,
0.08807165175676346,
0.08753250539302826,
0.08426661789417267,
0.08184284716844559,
0.0812089815735817,
0.08012291043996811,
0.07961400598287582,
0.07832470536231995,
0.07816661149263382,
0.07735764980316162,
0.07713813334703445,
0.07663023471832275,
0.0764457732439041... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,085 | test | CC(C)Cn1c(=O)n(C)c(=O)c2c1nc[nH]2 | [M+H]+ | null | null | 223.11895 | 20 | null | null | 483 | 4,537 | 0.043298 | Cc1[nH]n2cnnc2c1C(=O)OC(C)(C)C | 0.096054 | [
"Cc1[nH]n2cnnc2c1C(=O)OC(C)(C)C",
"O=c1[nH]nc(NC2CC3CCC2C3)c(=O)[nH]1",
"CCCC(C)Oc1ncc2[nH]c(=O)[nH]c2n1",
"COc1n[nH]c(NC(=O)C2C3CCCC32)n1",
"NC(=O)c1cn[nH]c1NC(=O)C1CCCC1",
"CCOC(OCC)c1nc2ncncc2[nH]1",
"CCCC(C)c1nc2[nH]c(=O)[nH]c(=O)c2[nH]1",
"O=c1[nH]nc(NCC2(C3CC3)CC2)c(=O)[nH]1",
"Nc1nonc1C(=O)N1... | [
0.09605394303798676,
0.0954323559999466,
0.09004785865545273,
0.08748921751976013,
0.08737258613109589,
0.0852256789803505,
0.08342033624649048,
0.08310553431510925,
0.08130095154047012,
0.0788206160068512,
0.07702977955341339,
0.07659880816936493,
0.07542167603969574,
0.07479272037744522,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,086 | test | Cc1cn([C@@H]2O[C@H](CO)[C@@H](N=[N+]=[N-])[C@H]2O)c(=O)nc1N | [M+H]+ | null | null | 283.11493 | 20 | null | null | 242 | 297 | 0.026325 | CN1C=NN=C1CNC(=O)N2CC(=O)NCC2C(=O)O | 0.117108 | [
"CN1C=NN=C1CNC(=O)N2CC(=O)NCC2C(=O)O",
"CN1CCN(C1=O)N2CC(=O)N(C2=O)N3CCNC3=O",
"C1CN2C=NN=C2CN1C(=O)NCC(=O)NCC(=O)O",
"CN1C(=NC=N1)NC(=O)N2CCNC(=O)C2CC(=O)O",
"CC(C1=NC=NN1)NC(=O)N2CC(=O)NCC2C(=O)O",
"C1CN2C=NN=C2CN1C(=O)N(CC(=O)N)CC(=O)O",
"CN1C=NC(=N1)CNC(=O)N2CC(=O)NCC2C(=O)O",
"C1CN(CC(=O)N1)C(=O)... | [
0.11710809171199799,
0.11667288839817047,
0.11522349715232849,
0.11471863090991974,
0.11430935561656952,
0.11292175948619843,
0.1101585179567337,
0.10964032262563705,
0.10785825550556183,
0.10720016062259674,
0.10679710656404495,
0.10615677386522293,
0.10482113063335419,
0.1046852916479110... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,087 | test | Cc1cn([C@@H]2O[C@H](CO)[C@@H](N=[N+]=[N-])[C@H]2O)c(=O)nc1N | [M+H]+ | null | null | 283.11493 | 20 | null | null | 283 | 297 | -0.0018 | CN1C(=NC=N1)NC(=O)N2CCNC(=O)C2CC(=O)O | 0.10991 | [
"CN1C(=NC=N1)NC(=O)N2CCNC(=O)C2CC(=O)O",
"CN1CCN(C1=O)N2CC(=O)N(C2=O)N3CCNC3=O",
"CN1C=NN=C1CNC(=O)N2CC(=O)NCC2C(=O)O",
"CC(C1=NC=NN1)NC(=O)N2CC(=O)NCC2C(=O)O",
"C1CN2C=NN=C2CN1C(=O)NCC(=O)NCC(=O)O",
"C1CN(CC(=O)N1)C(=O)NCC2=CN(N=N2)CC(=O)O",
"C1CN2C=NN=C2CN1C(=O)N(CC(=O)N)CC(=O)O",
"CCOC(=O)C1=NN=NN1... | [
0.1099095344543457,
0.10708587616682053,
0.1050519198179245,
0.10421647131443024,
0.10121724754571915,
0.10055167227983475,
0.10028296709060669,
0.09944824874401093,
0.09933032095432281,
0.0992879867553711,
0.09921643882989883,
0.0991555005311966,
0.09645568579435349,
0.09588135778903961,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,088 | test | Cc1cn([C@@H]2O[C@H](CO)[C@@H](N=[N+]=[N-])[C@H]2O)c(=O)nc1N | [M+H]+ | null | null | 283.11493 | 60 | null | null | 283 | 297 | -0.001038 | CN1C(=NC=N1)NC(=O)N2CCNC(=O)C2CC(=O)O | 0.109159 | [
"CN1C(=NC=N1)NC(=O)N2CCNC(=O)C2CC(=O)O",
"CN1CCN(C1=O)N2CC(=O)N(C2=O)N3CCNC3=O",
"CN1C=NN=C1CNC(=O)N2CC(=O)NCC2C(=O)O",
"CC(C1=NC=NN1)NC(=O)N2CC(=O)NCC2C(=O)O",
"C1CN2C=NN=C2CN1C(=O)NCC(=O)NCC(=O)O",
"C1CN(CC(=O)N1)C(=O)NCC2=CN(N=N2)CC(=O)O",
"C1CN2C=NN=C2CN1C(=O)N(CC(=O)N)CC(=O)O",
"CN1C=NC(=N1)CNC(=... | [
0.1091589406132698,
0.1063413992524147,
0.10515350103378296,
0.10397952049970627,
0.1009325236082077,
0.10058234632015228,
0.10006365180015564,
0.09905297309160233,
0.09861650317907333,
0.0982043594121933,
0.0981474295258522,
0.09800572693347931,
0.09618029743432999,
0.09594818949699402,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,089 | test | Cc1cn([C@@H]2O[C@H](CO)[C@@H](N=[N+]=[N-])[C@H]2O)c(=O)nc1N | [M+H]+ | null | null | 283.11493 | 15 | null | null | 287 | 297 | -0.00858 | CN1C(=NC=N1)NC(=O)N2CCNC(=O)C2CC(=O)O | 0.107123 | [
"CN1C(=NC=N1)NC(=O)N2CCNC(=O)C2CC(=O)O",
"CN1CCN(C1=O)N2CC(=O)N(C2=O)N3CCNC3=O",
"CN1C=NN=C1CNC(=O)N2CC(=O)NCC2C(=O)O",
"CC(C1=NC=NN1)NC(=O)N2CC(=O)NCC2C(=O)O",
"C1CN2C=NN=C2CN1C(=O)NCC(=O)NCC(=O)O",
"CN1C=NC(=N1)CNC(=O)N2CC(=O)NCC2C(=O)O",
"C1CN(C(C(=O)N1)CC(=O)O)C(=O)NCC2=NC=NN2",
"C1CN(CC(=O)N1)C(=... | [
0.10712333768606186,
0.10282185673713684,
0.10034125298261642,
0.09948679804801941,
0.09731440246105194,
0.09634558856487274,
0.09616988897323608,
0.09440920501947403,
0.0938258022069931,
0.09343566000461578,
0.09339463710784912,
0.09280157834291458,
0.09178905934095383,
0.0908857733011245... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,090 | test | Cc1cn([C@@H]2O[C@H](CO)[C@@H](N=[N+]=[N-])[C@H]2O)c(=O)nc1N | [M+H]+ | null | null | 283.11493 | 20 | null | null | 287 | 297 | -0.008808 | CN1C(=NC=N1)NC(=O)N2CCNC(=O)C2CC(=O)O | 0.106985 | [
"CN1C(=NC=N1)NC(=O)N2CCNC(=O)C2CC(=O)O",
"CN1CCN(C1=O)N2CC(=O)N(C2=O)N3CCNC3=O",
"CN1C=NN=C1CNC(=O)N2CC(=O)NCC2C(=O)O",
"CC(C1=NC=NN1)NC(=O)N2CC(=O)NCC2C(=O)O",
"C1CN2C=NN=C2CN1C(=O)NCC(=O)NCC(=O)O",
"CN1C=NC(=N1)CNC(=O)N2CC(=O)NCC2C(=O)O",
"C1CN(C(C(=O)N1)CC(=O)O)C(=O)NCC2=NC=NN2",
"C1CN(CC(=O)N1)C(=... | [
0.10698473453521729,
0.10264894366264343,
0.10021641105413437,
0.0993490219116211,
0.09714540839195251,
0.09620579332113266,
0.09603084623813629,
0.09432636946439743,
0.09367352724075317,
0.09327313303947449,
0.09326571226119995,
0.0926833525300026,
0.0916612297296524,
0.0907943919301033,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,091 | test | Cc1nnc(NC(=O)N(C)Cc2cn(C)nc2)s1 | [M-H]- | null | null | 265.0877 | 20 | null | null | 94 | 774 | 0.138558 | CC1=NN(C(=C1N)SC2=NNC(=O)N2C3CC3)C | 0.164105 | [
"CC1=NN(C(=C1N)SC2=NNC(=O)N2C3CC3)C",
"CC1=NN=C2N1N=C(S2)C(=O)N3CCN(CC3)C",
"CC(C)N1C(=O)NN=C1SC2=CC=CC(=N2)NN",
"CC(CN(C)C1=NN2C(=NNC2=O)C=C1)C(=S)N",
"CC1=NN(C(=C1CO)SC2=NN=NN2C3CC3)C",
"CC(C)N1C(=O)NN=C1SC2=NC=NC(=C2)NC",
"CC(C1=NOC(=N1)C2=CN=NS2)N3CCNCC3",
"C1CC1N2C(=O)NN=C2SCCN3C=CC(=N3)N",
"CN... | [
0.16410480439662933,
0.16386999189853668,
0.16041453182697296,
0.1561458855867386,
0.15603414177894592,
0.15599432587623596,
0.15566426515579224,
0.15510877966880798,
0.15251889824867249,
0.15250299870967865,
0.15234847366809845,
0.15174567699432373,
0.15165698528289795,
0.1510598510503769... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,092 | test | Cc1nnc(NC(=O)N(C)Cc2cn(C)nc2)s1 | [M-H]- | null | null | 265.0877 | 20 | null | null | 7 | 774 | 0.138327 | CC1=NN(C(=C1N)SC2=NNC(=O)N2C3CC3)C | 0.146618 | [
"CC1=NN(C(=C1N)SC2=NNC(=O)N2C3CC3)C",
"CC1=NN=C2N1N=C(S2)C(=O)N3CCN(CC3)C",
"CN(C)C(=O)NCC1=NN2C(=NN=C2S1)C3CC3",
"C1CC1N2C(=O)NN=C2SCCN3C=CC(=N3)N",
"CC(C1=NOC(=N1)C2=CN=NS2)N3CCNCC3",
"CC1=NN(C(=C1C(=S)N)NCC2=NC(=NO2)C)C",
"Cc1nnc(NC(=O)N(C)Cc2cn(C)nc2)s1",
"C1CC(OC1)CN2C(=NNC2=S)CN3C=NC=N3",
"CN1... | [
0.14661751687526703,
0.14280904829502106,
0.14010412991046906,
0.13997295498847961,
0.13852903246879578,
0.1384126991033554,
0.13832657039165497,
0.13755284249782562,
0.13753587007522583,
0.1373119056224823,
0.13641411066055298,
0.13613662123680115,
0.13539756834506989,
0.13480129837989807... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,093 | test | Cc1nnc(NC(=O)N(C)Cc2cn(C)nc2)s1 | [M-H]- | null | null | 265.0877 | 60 | null | null | 27 | 774 | 0.095115 | CCNC(=O)CNC1=C2C=CSC2=NC(=N1)NN | 0.113163 | [
"CCNC(=O)CNC1=C2C=CSC2=NC(=N1)NN",
"CNC(=O)CCNC1=C2C=CSC2=NC(=N1)NN",
"CCNC(=O)CNC1=NC=NC2=C1C(=NN2)SC",
"CC(C)N1C(=O)NN=C1SC2=CC=CC(=N2)NN",
"CCCN1C(=O)NN=C1SC2=CC=CC(=N2)NN",
"CNC(=O)CN(C)C1=C2C=CSC2=NC(=N1)NN",
"CN(C)C(=O)CNC1=C2C=CSC2=NC(=N1)NN",
"CCN1C(=O)NN=C1SCC2=CN=C(C=N2)NC",
"CC(=O)NCCNC1=... | [
0.11316283792257309,
0.11244367063045502,
0.11021855473518372,
0.10806425660848618,
0.10663451999425888,
0.10639692097902298,
0.10510573536157608,
0.10476479679346085,
0.10450476408004761,
0.10396751761436462,
0.103855662047863,
0.1029210090637207,
0.10214832425117493,
0.1017078161239624,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,094 | test | Cc1nnc(NC(=O)N(C)Cc2cn(C)nc2)s1 | [M-H]- | null | null | 265.0877 | 30 | null | null | 2 | 774 | 0.143352 | CC1=NSC(=N1)NC(=O)NC(C)CN2C=CC=N2 | 0.147954 | [
"CC1=NSC(=N1)NC(=O)NC(C)CN2C=CC=N2",
"Cc1nnc(NC(=O)N(C)Cc2cn(C)nc2)s1",
"CC1=NC(=NN1C)NC(=O)NCC2=CSC(=N2)C",
"CC1=C(SC(=N1)NC(=O)NC(C)C2=NC=NN2)C",
"CN1C(=NN=C1SCC2=NC(=NO2)C3CC3)CN",
"CC1=NN(C(=C1)NC(=O)CSC2=NNC(=N2)C)C",
"CC1=NSC(=N1)NC(=O)C2=NNC(=N2)C(C)(C)C",
"CC1=NN(C(=C1C(=S)N)NCC2=NC(=NO2)C)C",... | [
0.14795416593551636,
0.14335191249847412,
0.14234398305416107,
0.14216995239257812,
0.1418948620557785,
0.13918210566043854,
0.1386885941028595,
0.13865727186203003,
0.13842150568962097,
0.13838672637939453,
0.13788412511348724,
0.13765528798103333,
0.1374424248933792,
0.13714861869812012,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,095 | test | Cc1nnc(NC(=O)N(C)Cc2cn(C)nc2)s1 | [M-H]- | null | null | 265.0877 | 20 | null | null | 57 | 774 | 0.071815 | CC1=NN=C2N1N=C(S2)C(=O)N3CCN(CC3)C | 0.08722 | [
"CC1=NN=C2N1N=C(S2)C(=O)N3CCN(CC3)C",
"CC1=NN(C(=C1N)SC2=NNC(=O)N2C3CC3)C",
"CN1C=NC2=NC(=N)NC(=O)C21N3CCSCC3",
"CC(C1=NC(=CS1)C(=O)NCC2=NN=CN2C)N",
"CC1=NN=C(S1)NC(=O)C(C2=CN(N=C2)C)NC",
"CC(C)N1C=C(C=N1)NC(=O)C2=NN=C(S2)NC",
"CN1CCN(CC1)C2=NOC(=N2)C3=CSC(=N3)N",
"CN(C)C(=O)NCC1=NN2C(=NN=C2S1)C3CC3",... | [
0.08722042292356491,
0.08290455490350723,
0.08276931196451187,
0.08174115419387817,
0.0817326009273529,
0.08009301126003265,
0.07895094156265259,
0.07881151139736176,
0.07826194167137146,
0.07824556529521942,
0.0780998170375824,
0.07762570679187775,
0.07725191116333008,
0.0771460086107254,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,096 | test | Cc1nnc(NC(=O)N(C)Cc2cn(C)nc2)s1 | [M+H]+ | null | null | 267.10226 | 20 | null | null | 1 | 774 | 0.130886 | Cc1nnc(NC(=O)N(C)Cc2cn(C)nc2)s1 | 0.130886 | [
"Cc1nnc(NC(=O)N(C)Cc2cn(C)nc2)s1",
"C1CC1N2C(=NN=C2SCC(=O)NCC#N)CN",
"C#CCNC(=O)N1CCN(CC1)C2=NC(=NS2)N",
"CSC1=NC(=CC(=N1)N2CCOC(C2)C#N)NN",
"CN(CCC#N)C(=O)CSC1=NN=NN1C2CC2",
"CN1C(=NN=N1)SCC(=O)NC2(CCCC2)C#N",
"COCCCSC1=NC(=NC(=N1)N2C=CN=C2)N",
"CC(C#N)(C1CC1)NC(=O)CSC2=NNC(=N2)N",
"CC(C#N)(C1CC1)N... | [
0.1308857500553131,
0.12061939388513565,
0.11574636399745941,
0.11522334069013596,
0.11353622376918793,
0.11184482276439667,
0.1106916144490242,
0.10947905480861664,
0.10911131650209427,
0.10879886150360107,
0.10871994495391846,
0.1078762486577034,
0.1072026938199997,
0.1045854240655899,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,097 | test | Cc1nnc(NC(=O)N(C)Cc2cn(C)nc2)s1 | [M+H]+ | null | null | 267.10226 | 20 | null | null | 1 | 774 | 0.117701 | Cc1nnc(NC(=O)N(C)Cc2cn(C)nc2)s1 | 0.117701 | [
"Cc1nnc(NC(=O)N(C)Cc2cn(C)nc2)s1",
"CSC1=NC(=CC(=N1)N2CCOC(C2)C#N)NN",
"COCCCSC1=NC(=NC(=N1)N2C=CN=C2)N",
"C1=CC=C(C=C1)C=NNC(=O)CSC2NNNN2",
"COCCCSC1=NC(=NC(=N1)N2C=CC=N2)N",
"C1C=CCC(=C1)NCC(=O)NCSN2N=CN=N2",
"CNC1=NC(=NC(=N1)SCCCO)N2C=CN=C2",
"CC1=CC(=NN1)C(=O)NCCSC2=NNC(=N2)C",
"C#CCNC(=O)N1CCN(... | [
0.11770094931125641,
0.11250938475131989,
0.11187499761581421,
0.11106149852275848,
0.1095014214515686,
0.10887669026851654,
0.10748839378356934,
0.10454590618610382,
0.1044440045952797,
0.10305286198854446,
0.10265763103961945,
0.10237565636634827,
0.10191208124160767,
0.10142512619495392... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,098 | test | Cc1nnc(NC(=O)N(C)Cc2cn(C)nc2)s1 | [M+H]+ | null | null | 267.10226 | 60 | null | null | 1 | 774 | 0.119548 | Cc1nnc(NC(=O)N(C)Cc2cn(C)nc2)s1 | 0.119548 | [
"Cc1nnc(NC(=O)N(C)Cc2cn(C)nc2)s1",
"CSC1=NC(=CC(=N1)N2CCOC(C2)C#N)NN",
"COCCCSC1=NC(=NC(=N1)N2C=CN=C2)N",
"C1=CC=C(C=C1)C=NNC(=O)CSC2NNNN2",
"COCCCSC1=NC(=NC(=N1)N2C=CC=N2)N",
"CNC1=NC(=NC(=N1)SCCCO)N2C=CN=C2",
"C1C=CCC(=C1)NCC(=O)NCSN2N=CN=N2",
"C#CCNC(=O)N1CCN(CC1)C2=NC(=NS2)N",
"CNC1=NC(=NC(=N1)S... | [
0.11954830586910248,
0.11251456290483475,
0.11229278147220612,
0.11153838038444519,
0.10998563468456268,
0.10781064629554749,
0.10632050782442093,
0.10580474138259888,
0.10334654152393341,
0.10237538814544678,
0.10205783694982529,
0.10187617689371109,
0.10178910195827484,
0.101762130856513... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,099 | test | Cc1nnc(NC(=O)N(C)Cc2cn(C)nc2)s1 | [M+H]+ | null | null | 267.10226 | 15 | null | null | 3 | 774 | 0.105682 | C1=CC=C(C=C1)C=NNC(=O)CSC2NNNN2 | 0.10606 | [
"C1=CC=C(C=C1)C=NNC(=O)CSC2NNNN2",
"C1C=CCC(=C1)NCC(=O)NCSN2N=CN=N2",
"Cc1nnc(NC(=O)N(C)Cc2cn(C)nc2)s1",
"COCCCSC1=NC(=NC(=N1)N2C=CN=C2)N",
"COCCCSC1=NC(=NC(=N1)N2C=CC=N2)N",
"CSC1=NC(=CC(=N1)N2CCOC(C2)C#N)NN",
"CNC1=NC(=NC(=N1)SCCCO)N2C=CN=C2",
"CC1=CC(=NN1)C(=O)NCCSC2=NNC(=N2)C",
"CC1=CC(=NN1)CC(C... | [
0.1060597151517868,
0.10597243905067444,
0.10568154603242874,
0.10543068498373032,
0.1029358059167862,
0.10251015424728394,
0.10131359100341797,
0.10097868740558624,
0.09921421110630035,
0.09827595949172974,
0.09708603471517563,
0.0963776707649231,
0.09497228264808655,
0.09495088458061218,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,100 | test | Cc1nnc(NC(=O)N(C)Cc2cn(C)nc2)s1 | [M+H]+ | null | null | 267.10226 | 20 | null | null | 3 | 774 | 0.106348 | C1=CC=C(C=C1)C=NNC(=O)CSC2NNNN2 | 0.106874 | [
"C1=CC=C(C=C1)C=NNC(=O)CSC2NNNN2",
"COCCCSC1=NC(=NC(=N1)N2C=CN=C2)N",
"Cc1nnc(NC(=O)N(C)Cc2cn(C)nc2)s1",
"C1C=CCC(=C1)NCC(=O)NCSN2N=CN=N2",
"COCCCSC1=NC(=NC(=N1)N2C=CC=N2)N",
"CSC1=NC(=CC(=N1)N2CCOC(C2)C#N)NN",
"CNC1=NC(=NC(=N1)SCCCO)N2C=CN=C2",
"CC1=CC(=NN1)C(=O)NCCSC2=NNC(=N2)C",
"CC1=CC(=NN1)CC(C... | [
0.1068735271692276,
0.10642258822917938,
0.10634800791740417,
0.10595086216926575,
0.10396800190210342,
0.10264075547456741,
0.10213626176118851,
0.10086588561534882,
0.09908689558506012,
0.09823023527860641,
0.09715462476015091,
0.09703828394412994,
0.09525544196367264,
0.0948284417390823... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,101 | test | CC1=C(CCCCC(=O)O)COC1=O | [M-H]- | null | null | 197.08193 | 30 | null | null | 2,351 | 3,732 | 0.024115 | CC1(C)OC(=O)C(C2CCC2)C(=O)O1 | 0.111123 | [
"CC1(C)OC(=O)C(C2CCC2)C(=O)O1",
"COC(=O)C1CC2(C)OC1(C)C1OC12",
"CC1(C)OC2CC3(CC34CO4)OC2O1",
"CC1(C)OC2OC(C3CC3)C(=O)C2O1",
"C=CC(=O)OC(O)C1CCC2OC2C1",
"COC(=O)C12CCC(C(=O)O1)C2(C)C",
"COC1(OC)C2CC3OC(=O)C(C2)C31",
"O=C(O)C1(C(=O)O)CC(C2CCC2)C1",
"COC1=C(OC)C2(OC)C(=O)CC2C1",
"OCC(O)C(O)=CC1C=CC2O... | [
0.11112303286790848,
0.11008671671152115,
0.10950824618339539,
0.1088230237364769,
0.10616511851549149,
0.10563540458679199,
0.10490221530199051,
0.10481968522071838,
0.10452383756637573,
0.10392554849386215,
0.10374289005994797,
0.10367073863744736,
0.10364659130573273,
0.1033873856067657... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,102 | test | CC1=C(CCCCC(=O)O)COC1=O | [M-H]- | null | null | 197.08193 | 30 | null | null | 2,835 | 3,732 | -0.023286 | C1CCC(C2COC34OC3(O2)O4)CC1 | 0.087914 | [
"C1CCC(C2COC34OC3(O2)O4)CC1",
"C1CCC(C23OCC4OC2(O4)O3)CC1",
"CC1(C)OC2CC3(CC34CO4)OC2O1",
"CC1(C)OC2OC(C3CC3)C(=O)C2O1",
"CC(=O)OC1(C)C=C(C)C2OCC1O2",
"C1CC(C2COCCO2)C23OC2(C1)O3",
"COC1(OC)C2CC3OC(=O)C(C2)C31",
"O=C1OCC2OC3(CCCCC3)OC12",
"COC(=O)C1CC2(C)OC1(C)C1OC12",
"O=C1CCC(C2CCC(C3CO3)O2)O1",... | [
0.0879136249423027,
0.08334614336490631,
0.08173894882202148,
0.08142141997814178,
0.08070019632577896,
0.0801306813955307,
0.07828306406736374,
0.07806024700403214,
0.07740876078605652,
0.07575397938489914,
0.07409646362066269,
0.07322634011507034,
0.07168439775705338,
0.07152066379785538... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,103 | test | CC1=C(CCCCC(=O)O)COC1=O | [M-H]- | null | null | 197.08193 | 60 | null | null | 1,570 | 3,732 | 0.073985 | CCc1ccc(OOC)c(OOC)c1 | 0.120171 | [
"CCc1ccc(OOC)c(OOC)c1",
"CC.CC(=O)c1cc(O)c(O)c(O)c1",
"CC(C)OCc1cc(O)c(O)c(O)c1",
"CCc1cccc(COO)c1COO",
"OCC(O)CC(O)c1ccc(O)cc1",
"OCCOCCOc1cccc(O)c1",
"Cc1cc(=O)c(O)c(CCCCO)o1",
"C=C1OCC2(CO1)COC(=CC)OC2",
"COc1cc(CCCCO)oc(=O)c1",
"COCCOCOc1cccc(O)c1",
"COc1cc(CO)c(CO)cc1OC",
"C.CC(C)C(=O)c1c... | [
0.12017066776752472,
0.11806026846170425,
0.11801829189062119,
0.11789929866790771,
0.11596137285232544,
0.11541774123907089,
0.11441520601511002,
0.11419311910867691,
0.11395878344774246,
0.11308174580335617,
0.11300046741962433,
0.11272202432155609,
0.11214129626750946,
0.112129561603069... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,104 | test | CC1=C(CCCCC(=O)O)COC1=O | [M-H]- | null | null | 197.08193 | 20 | null | null | 2,648 | 3,732 | -0.022022 | O=C1OCC2OC3(CCCCC3)OC12 | 0.076377 | [
"O=C1OCC2OC3(CCCCC3)OC12",
"[O-]O.[O-]O.c1ccc2c(c1)CCCC2",
"COC(=O)C(=CC=C(C)C)C(=O)OC",
"CC(C)C(C(=O)[O-])=C(C(=O)[O-])C(C)C",
"CCCC(C(=O)[O-])=C(C(=O)[O-])C(C)C",
"CCCC(C(=O)[O-])C(C(=O)[O-])=C(C)C",
"C=C(C)C(=O)OC(C)C(=O)C(=O)CC",
"C=C(C)C(=O)C(CC)C(=O)CC(=O)O",
"CC(=O)OC1(C)OC(=O)C2(C)CC12C",
... | [
0.0763774961233139,
0.0705593153834343,
0.06557468324899673,
0.06393586099147797,
0.06157829612493515,
0.06096348166465759,
0.06091336905956268,
0.06029943376779556,
0.05965965986251831,
0.059575870633125305,
0.059367451816797256,
0.059340376406908035,
0.059287700802087784,
0.0592834278941... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,105 | test | CC1=C(CCCCC(=O)O)COC1=O | [M-H]- | null | null | 197.08193 | 30 | null | null | 2,242 | 3,732 | 0.026425 | CC1(C)OC2CC3(CC34CO4)OC2O1 | 0.109696 | [
"CC1(C)OC2CC3(CC34CO4)OC2O1",
"C1CCC(C2COC34OC3(O2)O4)CC1",
"C1CCC(C23OCC4OC2(O4)O3)CC1",
"COC(=O)C1CC2(C)OC1(C)C1OC12",
"C=CC(=O)OC(O)C1CCC2OC2C1",
"C1CC(C2COCCO2)C23OC2(C1)O3",
"CC(=O)OC1(C)C=C(C)C2OCC1O2",
"CC1(C)OC(=O)C(C2CCC2)C(=O)O1",
"CC1(C)OC2OC(C3CC3)C(=O)C2O1",
"O=C1CCC(C2CCC(C3CO3)O2)O1... | [
0.10969577729701996,
0.1076439768075943,
0.10760251432657242,
0.10640173405408859,
0.10620184242725372,
0.10594580322504044,
0.10416300594806671,
0.10366501659154892,
0.10274235159158707,
0.10138493776321411,
0.10078559815883636,
0.10043322294950485,
0.10042767226696014,
0.0997373312711715... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,106 | test | Cn1cc(S(=O)(=O)N(CC(=O)O)CC2CC2)cn1 | [M-H]- | null | null | 272.07105 | 20 | null | null | 5 | 2,789 | 0.157482 | C1CN2C(CNC2=O)CN1C(=O)CSCC(=O)O | 0.171999 | [
"C1CN2C(CNC2=O)CN1C(=O)CSCC(=O)O",
"C1CC(OC1)NC(=O)NCCN2C(=O)CSC2=O",
"CSCCCN1C(=O)NC(=O)N(C1=O)CC2CO2",
"CC1=C(C(=NN1)C(=O)O)S(=O)(=O)NC2CCCC2",
"Cn1cc(S(=O)(=O)N(CC(=O)O)CC2CC2)cn1",
"CC1=C(C(=NN1)S(=O)(=O)N2CCCC2)C(=O)OC",
"CC1=C(C(=NN1)C(=O)O)S(=O)(=O)N2CCCCC2",
"C1CNCCN(C1)S(=O)(=O)C2=CNC(=C2)C(=... | [
0.17199893295764923,
0.16333922743797302,
0.16189715266227722,
0.16027507185935974,
0.15748217701911926,
0.15746380388736725,
0.1566479504108429,
0.1555066555738449,
0.1547228842973709,
0.15309379994869232,
0.1528065949678421,
0.15271170437335968,
0.15174750983715057,
0.15150190889835358,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,107 | test | Cn1cc(S(=O)(=O)N(CC(=O)O)CC2CC2)cn1 | [M-H]- | null | null | 272.07105 | 20 | null | null | 16 | 2,789 | 0.145876 | C1CN2C(CNC2=O)CN1C(=O)CSCC(=O)O | 0.165096 | [
"C1CN2C(CNC2=O)CN1C(=O)CSCC(=O)O",
"CC1=C(C(=NN1)C(=O)O)S(=O)(=O)NC2CCCC2",
"C1CC(OC1)NC(=O)NCCN2C(=O)CSC2=O",
"CC1=C(C(=NN1)C(=O)O)S(=O)(=O)N2CCCCC2",
"CSCCCN1C(=O)NC(=O)N(C1=O)CC2CO2",
"C1CC(COC1)CN2C(=O)NN=C2SCC(=O)O",
"C1CNCCN(C1)S(=O)(=O)C2=CNC(=C2)C(=O)O",
"CC1=C(C(=NN1)S(=O)(=O)N2CCCC2)C(=O)OC"... | [
0.1650962382555008,
0.15528523921966553,
0.15433551371097565,
0.15380297601222992,
0.1531839668750763,
0.1523337960243225,
0.1501949280500412,
0.15003134310245514,
0.14997276663780212,
0.14841581881046295,
0.14728157222270966,
0.14721164107322693,
0.14675766229629517,
0.14670121669769287,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,108 | test | Cn1cc(S(=O)(=O)N(CC(=O)O)CC2CC2)cn1 | [M-H]- | null | null | 272.07105 | 60 | null | null | 5 | 2,789 | 0.139461 | C1CN2C(CNC2=O)CN1C(=O)CSCC(=O)O | 0.150919 | [
"C1CN2C(CNC2=O)CN1C(=O)CSCC(=O)O",
"CSCCCN1C(=O)NC(=O)N(C1=O)CC2CO2",
"C1CC(OC1)NC(=O)NCCN2C(=O)CSC2=O",
"C1CN(CCN1CC(=O)O)C(=O)C2CSC(=O)N2",
"Cn1cc(S(=O)(=O)N(CC(=O)O)CC2CC2)cn1",
"C1CSCC1NC(=O)N2CC(=O)NCC2C(=O)O",
"CC1=CC(=NO1)CS(=O)(=O)N2CCC(=NO)CC2",
"COC(=O)C1CCN(CC1)S(=O)(=O)C2=CC=NN2",
"C1CN(... | [
0.15091899037361145,
0.14873015880584717,
0.14588727056980133,
0.1446436494588852,
0.1394612342119217,
0.13627514243125916,
0.13593842089176178,
0.13571053743362427,
0.13472536206245422,
0.1346849501132965,
0.1345670223236084,
0.1344127058982849,
0.13305552303791046,
0.1327037364244461,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,109 | test | Cn1cc(S(=O)(=O)N(CC(=O)O)CC2CC2)cn1 | [M-H]- | null | null | 272.07105 | 30 | null | null | 31 | 2,789 | 0.135676 | C1CN2C(CNC2=O)CN1C(=O)CSCC(=O)O | 0.155885 | [
"C1CN2C(CNC2=O)CN1C(=O)CSCC(=O)O",
"CSCCCN1C(=O)NC(=O)N(C1=O)CC2CO2",
"CC1=C(C(=NN1)C(=O)O)S(=O)(=O)NC2CCCC2",
"CC1=C(C(=NN1)C(=O)O)S(=O)(=O)N2CCCCC2",
"C1CC(OC1)NC(=O)NCCN2C(=O)CSC2=O",
"C1CCCN(CC1)S(=O)(=O)C2C=NC(=O)NC2=O",
"CC1=C(C(=O)NC(=O)N1)S(=O)(=O)N2CCCCC2",
"C1CNCCN(C1)S(=O)(=O)C2=CNC(=C2)C(=... | [
0.15588513016700745,
0.14903070032596588,
0.1472097486257553,
0.146388441324234,
0.14618223905563354,
0.14612440764904022,
0.14591360092163086,
0.14397548139095306,
0.14358463883399963,
0.14259664714336395,
0.1421864628791809,
0.14148183166980743,
0.14110861718654633,
0.14097058773040771,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,110 | test | Cn1cc(S(=O)(=O)N(CC(=O)O)CC2CC2)cn1 | [M-H]- | null | null | 272.07105 | 20 | null | null | 68 | 2,789 | 0.123706 | C1CN2C(CNC2=O)CN1C(=O)CSCC(=O)O | 0.142426 | [
"C1CN2C(CNC2=O)CN1C(=O)CSCC(=O)O",
"CC1=C(C(=O)NC(=O)N1)S(=O)(=O)N2CCCCC2",
"C1CCCN(CC1)S(=O)(=O)C2C=NC(=O)NC2=O",
"CC1=C(C(=NN1)C(=O)O)S(=O)(=O)N2CCCCC2",
"CC1=C(C(=NN1)C(=O)O)S(=O)(=O)NC2CCCC2",
"CC1CCN(CC1)S(=O)(=O)C2C=NC(=O)NC2=O",
"CC1C(CCO1)CN2C(=O)NN=C2SCC(=O)O",
"C1CC(COC1)CN2C(=O)NN=C2SCC(=O)... | [
0.14242634177207947,
0.14042602479457855,
0.1396712213754654,
0.13950252532958984,
0.1392032653093338,
0.1383971869945526,
0.13674485683441162,
0.1364540308713913,
0.13629159331321716,
0.13495664298534393,
0.1346493810415268,
0.13389284908771515,
0.13294537365436554,
0.13268710672855377,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,111 | test | Cn1cc(S(=O)(=O)N(CC(=O)O)CC2CC2)cn1 | [M-H]- | null | null | 272.07105 | 60 | null | null | 5 | 2,789 | 0.13978 | C1CN2C(CNC2=O)CN1C(=O)CSCC(=O)O | 0.150809 | [
"C1CN2C(CNC2=O)CN1C(=O)CSCC(=O)O",
"CSCCCN1C(=O)NC(=O)N(C1=O)CC2CO2",
"C1CC(OC1)NC(=O)NCCN2C(=O)CSC2=O",
"C1CN(CCN1CC(=O)O)C(=O)C2CSC(=O)N2",
"Cn1cc(S(=O)(=O)N(CC(=O)O)CC2CC2)cn1",
"C1CSCC1NC(=O)N2CC(=O)NCC2C(=O)O",
"CC1=CC(=NO1)CS(=O)(=O)N2CCC(=NO)CC2",
"COC(=O)C1CCN(CC1)S(=O)(=O)C2=CC=NN2",
"C1CNC... | [
0.15080906450748444,
0.1481531411409378,
0.145366832613945,
0.1444980502128601,
0.1397801786661148,
0.13644197583198547,
0.13599516451358795,
0.13570044934749603,
0.13486641645431519,
0.13439306616783142,
0.1340027004480362,
0.13398639857769012,
0.13277117908000946,
0.13260617852210999,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,112 | test | Cn1cc(S(=O)(=O)N(CC(=O)O)CC2CC2)cn1 | [M-H]- | null | null | 272.07105 | 30 | null | null | 31 | 2,789 | 0.135668 | C1CN2C(CNC2=O)CN1C(=O)CSCC(=O)O | 0.155879 | [
"C1CN2C(CNC2=O)CN1C(=O)CSCC(=O)O",
"CSCCCN1C(=O)NC(=O)N(C1=O)CC2CO2",
"CC1=C(C(=NN1)C(=O)O)S(=O)(=O)NC2CCCC2",
"CC1=C(C(=NN1)C(=O)O)S(=O)(=O)N2CCCCC2",
"C1CC(OC1)NC(=O)NCCN2C(=O)CSC2=O",
"C1CCCN(CC1)S(=O)(=O)C2C=NC(=O)NC2=O",
"CC1=C(C(=O)NC(=O)N1)S(=O)(=O)N2CCCCC2",
"C1CNCCN(C1)S(=O)(=O)C2=CNC(=C2)C(=... | [
0.15587887167930603,
0.14902831614017487,
0.14720501005649567,
0.1463851034641266,
0.1461801826953888,
0.1461232602596283,
0.14591385424137115,
0.14396914839744568,
0.14358443021774292,
0.1425948292016983,
0.1421847641468048,
0.14147737622261047,
0.14110539853572845,
0.14096958935260773,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,113 | test | Cn1cc(S(=O)(=O)N(CC(=O)O)CC2CC2)cn1 | [M-H]- | null | null | 272.07105 | 20 | null | null | 68 | 2,789 | 0.12373 | C1CN2C(CNC2=O)CN1C(=O)CSCC(=O)O | 0.142451 | [
"C1CN2C(CNC2=O)CN1C(=O)CSCC(=O)O",
"CC1=C(C(=O)NC(=O)N1)S(=O)(=O)N2CCCCC2",
"C1CCCN(CC1)S(=O)(=O)C2C=NC(=O)NC2=O",
"CC1=C(C(=NN1)C(=O)O)S(=O)(=O)N2CCCCC2",
"CC1=C(C(=NN1)C(=O)O)S(=O)(=O)NC2CCCC2",
"CC1CCN(CC1)S(=O)(=O)C2C=NC(=O)NC2=O",
"CC1C(CCO1)CN2C(=O)NN=C2SCC(=O)O",
"C1CC(COC1)CN2C(=O)NN=C2SCC(=O)... | [
0.1424509733915329,
0.14044348895549774,
0.13969053328037262,
0.13952520489692688,
0.13922546803951263,
0.13841792941093445,
0.13675996661186218,
0.13647083938121796,
0.13631093502044678,
0.13497301936149597,
0.13466407358646393,
0.13390983641147614,
0.1329668164253235,
0.13271410763263702... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,114 | test | CCC1(C(=O)O)CCN(S(=O)(=O)c2cnc[nH]2)C1 | [M-H]- | null | null | 272.07105 | 20 | null | null | 567 | 2,789 | 0.076392 | CC(C1CCOC1)N2C(=O)NN=C2SCC(=O)O | 0.130212 | [
"CC(C1CCOC1)N2C(=O)NN=C2SCC(=O)O",
"CC1C(CCO1)CN2C(=O)NN=C2SCC(=O)O",
"C1CC(COC1)CN2C(=O)NN=C2SCC(=O)O",
"COC1CCCC1N2C(=O)NN=C2SCC(=O)O",
"CC1(CCOCC1)N2C(=O)NN=C2SCC(=O)O",
"CC1CC(CCO1)N2C(=O)NN=C2SCC(=O)O",
"CC1=C(C(=O)NC(=O)N1)S(=O)(=O)N2CCCCC2",
"CC(C1CCCO1)N2C(=O)NN=C2SCC(=O)O",
"CC1=C(C(=NN1)C(... | [
0.13021168112754822,
0.12947866320610046,
0.12652236223220825,
0.12555530667304993,
0.12477704882621765,
0.12295480072498322,
0.1228841096162796,
0.1228737086057663,
0.12140794098377228,
0.1213303655385971,
0.12116491794586182,
0.1200944259762764,
0.1196320503950119,
0.11922694742679596,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,115 | test | CCC1(C(=O)O)CCN(S(=O)(=O)c2cnc[nH]2)C1 | [M-H]- | null | null | 272.07105 | 20 | null | null | 575 | 2,789 | 0.076283 | CC(C1CCOC1)N2C(=O)NN=C2SCC(=O)O | 0.132291 | [
"CC(C1CCOC1)N2C(=O)NN=C2SCC(=O)O",
"CC1C(CCO1)CN2C(=O)NN=C2SCC(=O)O",
"C1CC(COC1)CN2C(=O)NN=C2SCC(=O)O",
"COC1CCCC1N2C(=O)NN=C2SCC(=O)O",
"CC1(CCOCC1)N2C(=O)NN=C2SCC(=O)O",
"CC1CC(CCO1)N2C(=O)NN=C2SCC(=O)O",
"CC(C1CCCO1)N2C(=O)NN=C2SCC(=O)O",
"CC1=C(C(=NN1)C(=O)O)S(=O)(=O)N2CCCCC2",
"CC1=C(C(=O)NC(=... | [
0.13229069113731384,
0.13140927255153656,
0.12743523716926575,
0.1268032044172287,
0.1255505383014679,
0.12523074448108673,
0.12414567172527313,
0.12080192565917969,
0.1207641214132309,
0.12038321048021317,
0.12020059674978256,
0.12015844881534576,
0.11985525488853455,
0.1194438561797142,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,116 | test | CCC1(C(=O)O)CCN(S(=O)(=O)c2cnc[nH]2)C1 | [M-H]- | null | null | 272.07105 | 60 | null | null | 772 | 2,789 | 0.079374 | C1CN2C(CNC2=O)CN1C(=O)CSCC(=O)O | 0.133431 | [
"C1CN2C(CNC2=O)CN1C(=O)CSCC(=O)O",
"CSCCCN1C(=O)NC(=O)N(C1=O)CC2CO2",
"C1CC(OC1)NC(=O)NCCN2C(=O)CSC2=O",
"C1CC(COC1)CN2C(=O)NN=C2SCC(=O)O",
"CC1C(CCO1)CN2C(=O)NN=C2SCC(=O)O",
"C1CCCN(CC1)S(=O)(=O)C2C=NC(=O)NC2=O",
"CC1=C(C(=O)NC(=O)N1)S(=O)(=O)N2CCCCC2",
"CC(C1CCOC1)N2C(=O)NN=C2SCC(=O)O",
"CC1=C(C(=... | [
0.13343112170696259,
0.13172811269760132,
0.1298268437385559,
0.12931834161281586,
0.12685534358024597,
0.12680479884147644,
0.12680041790008545,
0.12674209475517273,
0.12623681128025055,
0.12617997825145721,
0.12540847063064575,
0.12456662952899933,
0.12393926084041595,
0.1236966028809547... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,117 | test | CCC1(C(=O)O)CCN(S(=O)(=O)c2cnc[nH]2)C1 | [M-H]- | null | null | 272.07105 | 30 | null | null | 505 | 2,789 | 0.067826 | CCN1C=C(N=C1)S(=O)(=O)NC(C2CC2)C(=O)O | 0.114923 | [
"CCN1C=C(N=C1)S(=O)(=O)NC(C2CC2)C(=O)O",
"CCC1=NC=C(N1)S(=O)(=O)NC(C2CC2)C(=O)O",
"CC1=NC=C(N1)S(=O)(=O)NC2(CCCC2)C(=O)O",
"CC1=NC=C(N1)S(=O)(=O)NC2CCCC2C(=O)O",
"C1CC(N(C1)C(=O)N2CSCC2C(=O)O)C(=O)N",
"CC1CCN(CC1)S(=O)(=O)C2C=NC(=O)NC2=O",
"C1CC1NC(=O)CNC(=O)N2CSCC2C(=O)O",
"CC1=C(C(=O)NC(=O)N1)S(=O)(... | [
0.1149226501584053,
0.10902299731969833,
0.10839998722076416,
0.10687965899705887,
0.10676051676273346,
0.10620641708374023,
0.10607855021953583,
0.1059955283999443,
0.10544000566005707,
0.10450088977813721,
0.10430954396724701,
0.10402575880289078,
0.10399294644594193,
0.10286389291286469... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,118 | test | CCC1(C(=O)O)CCN(S(=O)(=O)c2cnc[nH]2)C1 | [M-H]- | null | null | 272.07105 | 20 | null | null | 334 | 2,789 | 0.062923 | CC1=C(N=C(N1S(=O)(=O)N2CCCC2)C(=O)C)O | 0.105193 | [
"CC1=C(N=C(N1S(=O)(=O)N2CCCC2)C(=O)C)O",
"CC1(C(N2C(S1)C(C2=O)NC(=O)CN)C(=O)O)C",
"CC1C(CCO1)CN2C(=O)NN=C2SCC(=O)O",
"CC(C1CCOC1)N2C(=O)NN=C2SCC(=O)O",
"COC1CCCC1N2C(=O)NN=C2SCC(=O)O",
"CC1CC(CCO1)N2C(=O)NN=C2SCC(=O)O",
"CC(=O)N1CCC(CC1)C2=NN=C(O2)S(=O)(=O)C",
"C1COCCN1CC(C2=CN=C(S2)NC(=O)O)O",
"COC... | [
0.10519349575042725,
0.10496333241462708,
0.10352174937725067,
0.10340384393930435,
0.10223910957574844,
0.10152062773704529,
0.10092602670192719,
0.09950823336839676,
0.09800262749195099,
0.09692063927650452,
0.09676100313663483,
0.09661492705345154,
0.09585033357143402,
0.095070891082286... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,119 | test | CCC1(C(=O)O)CCN(S(=O)(=O)c2cnc[nH]2)C1 | [M-H]- | null | null | 272.07105 | 60 | null | null | 769 | 2,789 | 0.079529 | C1CN2C(CNC2=O)CN1C(=O)CSCC(=O)O | 0.133478 | [
"C1CN2C(CNC2=O)CN1C(=O)CSCC(=O)O",
"CSCCCN1C(=O)NC(=O)N(C1=O)CC2CO2",
"C1CC(OC1)NC(=O)NCCN2C(=O)CSC2=O",
"C1CC(COC1)CN2C(=O)NN=C2SCC(=O)O",
"CC1C(CCO1)CN2C(=O)NN=C2SCC(=O)O",
"CC(C1CCOC1)N2C(=O)NN=C2SCC(=O)O",
"CC1=C(C(=O)NC(=O)N1)S(=O)(=O)N2CCCCC2",
"C1CCCN(CC1)S(=O)(=O)C2C=NC(=O)NC2=O",
"CC1=C(C(=... | [
0.13347771763801575,
0.13161073625087738,
0.1298675239086151,
0.12974417209625244,
0.12736818194389343,
0.1272810995578766,
0.12702642381191254,
0.12695519626140594,
0.12656685709953308,
0.126491516828537,
0.12585583329200745,
0.12462421506643295,
0.12420889735221863,
0.12383615970611572,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,120 | test | CCC1(C(=O)O)CCN(S(=O)(=O)c2cnc[nH]2)C1 | [M-H]- | null | null | 272.07105 | 30 | null | null | 503 | 2,789 | 0.067562 | CCN1C=C(N=C1)S(=O)(=O)NC(C2CC2)C(=O)O | 0.114592 | [
"CCN1C=C(N=C1)S(=O)(=O)NC(C2CC2)C(=O)O",
"CCC1=NC=C(N1)S(=O)(=O)NC(C2CC2)C(=O)O",
"CC1=NC=C(N1)S(=O)(=O)NC2(CCCC2)C(=O)O",
"CC1=NC=C(N1)S(=O)(=O)NC2CCCC2C(=O)O",
"C1CC(N(C1)C(=O)N2CSCC2C(=O)O)C(=O)N",
"CC1CCN(CC1)S(=O)(=O)C2C=NC(=O)NC2=O",
"C1CC1NC(=O)CNC(=O)N2CSCC2C(=O)O",
"CC1=C(C(=O)NC(=O)N1)S(=O)(... | [
0.11459183692932129,
0.10865700244903564,
0.10810673236846924,
0.10653197765350342,
0.10649225115776062,
0.10592234879732132,
0.10584531724452972,
0.10562679171562195,
0.10497404634952545,
0.10421673953533173,
0.10395597666501999,
0.10378943383693695,
0.1037188470363617,
0.1025341004133224... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,121 | test | CCC1(C(=O)O)CCN(S(=O)(=O)c2cnc[nH]2)C1 | [M-H]- | null | null | 272.07105 | 20 | null | null | 333 | 2,789 | 0.06273 | CC1=C(N=C(N1S(=O)(=O)N2CCCC2)C(=O)C)O | 0.104869 | [
"CC1=C(N=C(N1S(=O)(=O)N2CCCC2)C(=O)C)O",
"CC1(C(N2C(S1)C(C2=O)NC(=O)CN)C(=O)O)C",
"CC1C(CCO1)CN2C(=O)NN=C2SCC(=O)O",
"CC(C1CCOC1)N2C(=O)NN=C2SCC(=O)O",
"COC1CCCC1N2C(=O)NN=C2SCC(=O)O",
"CC1CC(CCO1)N2C(=O)NN=C2SCC(=O)O",
"CC(=O)N1CCC(CC1)C2=NN=C(O2)S(=O)(=O)C",
"C1COCCN1CC(C2=CN=C(S2)NC(=O)O)O",
"COC... | [
0.10486894845962524,
0.10460967570543289,
0.10313005745410919,
0.1029997393488884,
0.1018490195274353,
0.1011151447892189,
0.10057555884122849,
0.09910101443529129,
0.0976724624633789,
0.09656055271625519,
0.09643249213695526,
0.09622952342033386,
0.09553802758455276,
0.094908207654953,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,122 | test | CCC1(C(=O)O)CCN(S(=O)(=O)c2cnc[nH]2)C1 | [M+H]+ | null | null | 274.0856 | 20 | null | null | 599 | 2,789 | 0.087655 | CC1=CC(=NO1)NC(=O)CN2CCCCS2(=O)=O | 0.15169 | [
"CC1=CC(=NO1)NC(=O)CN2CCCCS2(=O)=O",
"CC1=CC(=NO1)CS(=O)(=O)N2CCCNC(=O)C2",
"CC1=CC(=NO1)NS(=O)(=O)CCNC(=O)C2CC2",
"CC1=C(C(=NO1)C)S(=O)(=O)NC2CCCNC2=O",
"CC1=CC(=NO1)CS(=O)(=O)N2CCC(=O)NCC2",
"CC1=C(C(=NO1)C)S(=O)(=O)N2CCCNC(=O)C2",
"CC1=CC(=NO1)NC(=O)CNC2CCS(=O)(=O)C2",
"CC1=C(C(=NO1)C)S(=O)(=O)NCC(... | [
0.1516903191804886,
0.1499146670103073,
0.1457637995481491,
0.14083048701286316,
0.13909968733787537,
0.13882963359355927,
0.13851001858711243,
0.134943887591362,
0.13450750708580017,
0.1344704031944275,
0.13380083441734314,
0.1332985758781433,
0.13274674117565155,
0.13266131281852722,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,123 | test | CCC1(C(=O)O)CCN(S(=O)(=O)c2cnc[nH]2)C1 | [M+H]+ | null | null | 274.0856 | 20 | null | null | 698 | 2,789 | 0.080108 | CC1=CC(=NO1)NC(=O)CN2CCCCS2(=O)=O | 0.145118 | [
"CC1=CC(=NO1)NC(=O)CN2CCCCS2(=O)=O",
"CC1=CC(=NO1)CS(=O)(=O)N2CCCNC(=O)C2",
"CC1=CC(=NO1)NS(=O)(=O)CCNC(=O)C2CC2",
"CC1=CC(=NO1)NC(=O)CNC2CCS(=O)(=O)C2",
"CC1=C(C(=NO1)C)S(=O)(=O)NC2CCCNC2=O",
"CC1=C(C(=NO1)C)S(=O)(=O)N2CCCNC(=O)C2",
"CC1=CC(=NO1)CS(=O)(=O)N2CCC(=O)NCC2",
"CC1=CC(=NO1)NCC(=O)NC2CCS(=O... | [
0.1451178789138794,
0.1432766169309616,
0.1409577578306198,
0.1339578479528427,
0.13245245814323425,
0.13183952867984772,
0.13142263889312744,
0.13027094304561615,
0.12764614820480347,
0.12708356976509094,
0.1268552541732788,
0.1255902200937271,
0.125150665640831,
0.12410139292478561,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,124 | test | CCC1(C(=O)O)CCN(S(=O)(=O)c2cnc[nH]2)C1 | [M+H]+ | null | null | 274.0856 | 60 | null | null | 974 | 2,789 | 0.076236 | CC1=CC(=NO1)NC(=O)CN2CCCCS2(=O)=O | 0.140887 | [
"CC1=CC(=NO1)NC(=O)CN2CCCCS2(=O)=O",
"CC1=CC(=NO1)CS(=O)(=O)N2CCCNC(=O)C2",
"CC1=CC(=NO1)NS(=O)(=O)CCNC(=O)C2CC2",
"CC1=CC(=NO1)NC(=O)CNC2CCS(=O)(=O)C2",
"CC1=C(C(=NO1)C)S(=O)(=O)N2CCCNC(=O)C2",
"CC1=C(C(=NO1)C)S(=O)(=O)NC2CCCNC2=O",
"CC1=CC(=NO1)CS(=O)(=O)N2CCC(=O)NCC2",
"CC1=CC(=NO1)NCC(=O)NC2CCS(=O... | [
0.14088748395442963,
0.13998982310295105,
0.13890373706817627,
0.13280370831489563,
0.13105131685733795,
0.1307806670665741,
0.12879228591918945,
0.1277756690979004,
0.12738844752311707,
0.12496355921030045,
0.12467904388904572,
0.12407690286636353,
0.1238093376159668,
0.12361594289541245,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,125 | test | CCC1(C(=O)O)CCN(S(=O)(=O)c2cnc[nH]2)C1 | [M+H]+ | null | null | 274.0856 | 30 | null | null | 1,442 | 2,789 | 0.064237 | CC1=CC(=NO1)CS(=O)(=O)N2CCCNC(=O)C2 | 0.134811 | [
"CC1=CC(=NO1)CS(=O)(=O)N2CCCNC(=O)C2",
"CC1=CC(=NO1)NC(=O)CN2CCCCS2(=O)=O",
"CC1=CC(=NO1)NS(=O)(=O)CCNC(=O)C2CC2",
"CC1=CC(=NO1)NC(=O)CNC2CCS(=O)(=O)C2",
"CC1=CC(=NO1)CS(=O)(=O)N2CCC(=O)NCC2",
"CC1=C(C(=NO1)C)S(=O)(=O)N2CCCNC(=O)C2",
"CC1=CC(=NO1)NCC(=O)NC2CCS(=O)(=O)C2",
"CC1=C(C(=NO1)C)S(=O)(=O)NC2C... | [
0.13481123745441437,
0.13453660905361176,
0.13445237278938293,
0.1213425025343895,
0.12112122774124146,
0.11956733465194702,
0.11890733242034912,
0.11763761937618256,
0.1146155595779419,
0.11461427807807922,
0.1145467758178711,
0.11399249732494354,
0.11269477754831314,
0.11013803631067276,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,126 | test | CCC1(C(=O)O)CCN(S(=O)(=O)c2cnc[nH]2)C1 | [M+H]+ | null | null | 274.0856 | 20 | null | null | 549 | 2,789 | 0.08003 | CC1=CC(=NO1)NC(=O)CN2CCCCS2(=O)=O | 0.142115 | [
"CC1=CC(=NO1)NC(=O)CN2CCCCS2(=O)=O",
"CC1=CC(=NO1)CS(=O)(=O)N2CCCNC(=O)C2",
"CC1=CC(=NO1)NS(=O)(=O)CCNC(=O)C2CC2",
"CC1=C(C(=NO1)C)S(=O)(=O)NC2CCCNC2=O",
"CC1=CC(=NO1)NC(=O)CNC2CCS(=O)(=O)C2",
"CC1=CC(=NO1)NCC(=O)NC2CCS(=O)(=O)C2",
"CC1=CC(=NO1)CS(=O)(=O)N2CCC(=O)NCC2",
"CC1=C(C(=NO1)C)S(=O)(=O)N2CCCN... | [
0.1421145498752594,
0.13820070028305054,
0.13369198143482208,
0.12887991964817047,
0.1280955672264099,
0.12726899981498718,
0.12682700157165527,
0.1259869635105133,
0.12415555864572525,
0.1234077587723732,
0.12315012514591217,
0.12242314964532852,
0.12181822210550308,
0.11956317722797394,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,127 | test | C=CCN1CCc2c(CC1)sc(N)n2 | [M+H]+ | null | null | 210.10594 | 20 | null | null | 1,674 | 2,696 | 0.08736 | C1C2CN(C1CS2)CCN3C=CN=C3 | 0.16876 | [
"C1C2CN(C1CS2)CCN3C=CN=C3",
"C1CC2CN(C1)CCN2C3=NC=CS3",
"C1C2CNC1CN(C2)CC3=NC=CS3",
"C1CC2C(CCN2C1)N3C=CNC3=S",
"C1CN2CCC(C1C2)NC3=NC=CS3",
"CC1=NC2=C(S1)CN3CCCCN3C2",
"C1CC2(CCN(C2)C3=NC=CS3)NC1",
"C1C2CN(CC2CN1)CC3=NC=CS3",
"C1CC1N2CCC(C2)N3C=CNC3=S",
"C1CN2CCN(C1C2)CC3=CN=CS3",
"C1CN2CCC1C(C2... | [
0.16876009106636047,
0.1675693541765213,
0.16660843789577484,
0.16441881656646729,
0.1623489111661911,
0.16182099282741547,
0.16181984543800354,
0.16159719228744507,
0.1612900346517563,
0.16063040494918823,
0.1604171246290207,
0.16005194187164307,
0.16003066301345825,
0.15963460505008698,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,128 | test | C=CCN1CCc2c(CC1)sc(N)n2 | [M+H]+ | null | null | 210.10594 | 20 | null | null | 1,710 | 2,696 | 0.077203 | C1C2CN(C1CS2)CCN3C=CN=C3 | 0.165087 | [
"C1C2CN(C1CS2)CCN3C=CN=C3",
"C1CC2CN(C1)CCN2C3=NC=CS3",
"C1C2CNC1CN(C2)CC3=NC=CS3",
"C1CC2(CCN(C2)C3=NC=CS3)NC1",
"C1CN2CCC(C1C2)NC3=NC=CS3",
"C1CN2CCC1C(C2)NC3=NC=CS3",
"C1CC2C(CCN2C1)N3C=CNC3=S",
"C1CNCC12CCN(C2)C3=NC=CS3",
"C1C2CN(CC2CN1)CC3=NC=CS3",
"C1CN2CCC1C(C2)C3=CSC(=N3)N",
"C1CC2CN(CC2... | [
0.16508722305297852,
0.16290681064128876,
0.16101475059986115,
0.15858089923858643,
0.15814781188964844,
0.1572258174419403,
0.15647195279598236,
0.15614359080791473,
0.1558961123228073,
0.1558140367269516,
0.1554488241672516,
0.154323548078537,
0.15330396592617035,
0.15313081443309784,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,129 | test | C=CCN1CCc2c(CC1)sc(N)n2 | [M+H]+ | null | null | 210.10594 | 60 | null | null | 928 | 2,696 | 0.132817 | C1CC2CN(C1)CCN2C3=NC=CS3 | 0.17401 | [
"C1CC2CN(C1)CCN2C3=NC=CS3",
"C1CN(CCN1)CC2=CNC(=S)C=C2",
"C1CC2C(CCN2C1)N3C=CNC3=S",
"C1CN(CCN1)CC2=CC(=S)NC=C2",
"C1C2CNC1CN(C2)CC3=NC=CS3",
"C1CC1N2CCC(C2)N3C=CNC3=S",
"CC1=CSC(=N1)CCN2CCCC2=N",
"C1CC1NC(=S)NC2CC(=N)CC=C2",
"C1CCN2C(=CN=C3CNCC3S2)C1",
"CN(C)CC1=NC(=S)C=C(N1)C2CC2",
"C1CCNC(C1)... | [
0.17401039600372314,
0.17324477434158325,
0.17112724483013153,
0.17107073962688446,
0.17066025733947754,
0.17053042352199554,
0.16776609420776367,
0.16775737702846527,
0.16673530638217926,
0.1653105765581131,
0.16434629261493683,
0.16412948071956635,
0.163910910487175,
0.1638086885213852,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,130 | test | C=CCN1CCc2c(CC1)sc(N)n2 | [M+H]+ | null | null | 210.10594 | 30 | null | null | 1,843 | 2,696 | 0.060291 | C1C2CN(C1CS2)CCN3C=CN=C3 | 0.15088 | [
"C1C2CN(C1CS2)CCN3C=CN=C3",
"C1CC2CN(C1)CCN2C3=NC=CS3",
"C1C2CNC1CN(C2)CC3=NC=CS3",
"C1CC2(CCN(C2)C3=NC=CS3)NC1",
"C1CNCC12CCN(C2)C3=NC=CS3",
"C1CN2CCC1C(C2)NC3=NC=CS3",
"C1CN2CCC(C1C2)NC3=NC=CS3",
"C1C2CN(CC2CN1)CC3=NC=CS3",
"C1CN2CCC1C(C2)C3=CSC(=N3)N",
"C1CC2CN(CC2NC1)C3=NC=CS3",
"C1CNCC12CCN... | [
0.15088030695915222,
0.14950545132160187,
0.14683017134666443,
0.1444403976202011,
0.14349651336669922,
0.14313116669654846,
0.1425398588180542,
0.13914906978607178,
0.13903231918811798,
0.13879626989364624,
0.13859128952026367,
0.1375289112329483,
0.13691231608390808,
0.13638094067573547,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,131 | test | C=CCN1CCc2c(CC1)sc(N)n2 | [M+H]+ | null | null | 210.10594 | 20 | null | null | 2,055 | 2,696 | 0.040556 | C1C2CN(C1CS2)CCN3C=CN=C3 | 0.131785 | [
"C1C2CN(C1CS2)CCN3C=CN=C3",
"C1CC2(CCN(C2)C3=NC=CS3)NC1",
"C1CN2CCC1C(C2)NC3=NC=CS3",
"C1CNCC12CCN(C2)C3=NC=CS3",
"C1CN2CCC(C1C2)NC3=NC=CS3",
"C1CC2CN(C1)CCN2C3=NC=CS3",
"C1CN2CCC1C(C2)C3=CSC(=N3)N",
"C1C2CNC1CN(C2)CC3=NC=CS3",
"C1CC2CN(CC2NC1)C3=NC=CS3",
"C1CC2(C1)C(CC2NC3=CSN=C3)N",
"C1CCC2=C(... | [
0.13178493082523346,
0.1284499615430832,
0.12728331983089447,
0.1265954077243805,
0.12656770646572113,
0.1258137971162796,
0.12512308359146118,
0.12359188497066498,
0.1233266294002533,
0.12251964211463928,
0.12228293716907501,
0.1221054270863533,
0.12159483134746552,
0.12093205004930496,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,132 | test | C=CCN1CCc2c(CC1)sc(N)n2 | [M+H]+ | null | null | 210.10594 | 60 | null | null | 904 | 2,696 | 0.133219 | C1CC2CN(C1)CCN2C3=NC=CS3 | 0.173899 | [
"C1CC2CN(C1)CCN2C3=NC=CS3",
"C1CN(CCN1)CC2=CNC(=S)C=C2",
"C1CC2C(CCN2C1)N3C=CNC3=S",
"C1CN(CCN1)CC2=CC(=S)NC=C2",
"C1CC1N2CCC(C2)N3C=CNC3=S",
"C1C2CNC1CN(C2)CC3=NC=CS3",
"C1CC1NC(=S)NC2CC(=N)CC=C2",
"CC1=CSC(=N1)CCN2CCCC2=N",
"C1CCN2C(=CN=C3CNCC3S2)C1",
"CN(C)CC1=NC(=S)C=C(N1)C2CC2",
"C1CCNC(C1)... | [
0.17389917373657227,
0.17311951518058777,
0.17108871042728424,
0.17106139659881592,
0.17061731219291687,
0.17032146453857422,
0.1680026352405548,
0.16753827035427094,
0.16683906316757202,
0.16558754444122314,
0.16453583538532257,
0.16426414251327515,
0.16408699750900269,
0.1638529002666473... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,133 | test | C=CCN1CCc2c(CC1)sc(N)n2 | [M+H]+ | null | null | 210.10594 | 30 | null | null | 1,851 | 2,696 | 0.059863 | C1C2CN(C1CS2)CCN3C=CN=C3 | 0.150351 | [
"C1C2CN(C1CS2)CCN3C=CN=C3",
"C1CC2CN(C1)CCN2C3=NC=CS3",
"C1C2CNC1CN(C2)CC3=NC=CS3",
"C1CC2(CCN(C2)C3=NC=CS3)NC1",
"C1CNCC12CCN(C2)C3=NC=CS3",
"C1CN2CCC1C(C2)NC3=NC=CS3",
"C1CN2CCC(C1C2)NC3=NC=CS3",
"C1C2CN(CC2CN1)CC3=NC=CS3",
"C1CN2CCC1C(C2)C3=CSC(=N3)N",
"C1CC2CN(CC2NC1)C3=NC=CS3",
"C1CNCC12CCN... | [
0.15035118162631989,
0.148977130651474,
0.1462879180908203,
0.14392951130867004,
0.14302091300487518,
0.14260873198509216,
0.14201010763645172,
0.13856807351112366,
0.13845711946487427,
0.13824684917926788,
0.13815873861312866,
0.13695111870765686,
0.13633206486701965,
0.1359446495771408,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,134 | test | C=CCN1CCc2c(CC1)sc(N)n2 | [M+H]+ | null | null | 210.10594 | 20 | null | null | 2,058 | 2,696 | 0.040401 | C1C2CN(C1CS2)CCN3C=CN=C3 | 0.131567 | [
"C1C2CN(C1CS2)CCN3C=CN=C3",
"C1CC2(CCN(C2)C3=NC=CS3)NC1",
"C1CN2CCC1C(C2)NC3=NC=CS3",
"C1CNCC12CCN(C2)C3=NC=CS3",
"C1CN2CCC(C1C2)NC3=NC=CS3",
"C1CC2CN(C1)CCN2C3=NC=CS3",
"C1CN2CCC1C(C2)C3=CSC(=N3)N",
"C1C2CNC1CN(C2)CC3=NC=CS3",
"C1CC2CN(CC2NC1)C3=NC=CS3",
"C1CC2(C1)C(CC2NC3=CSN=C3)N",
"C1CCC2=C(... | [
0.13156664371490479,
0.1282159388065338,
0.1270524114370346,
0.12639281153678894,
0.12633194029331207,
0.1255832463502884,
0.12485688924789429,
0.12335878610610962,
0.12306951731443405,
0.12232658267021179,
0.12201254069805145,
0.12186084687709808,
0.12143435329198837,
0.12073373049497604,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,135 | test | NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1 | [M-H]- | null | null | 300.05944 | 20 | null | null | 6 | 450 | 0.063966 | CN1C(=S)C2(N(C(=O)N(C(=O)N2C)C)C)N(C1=S)C | 0.081058 | [
"CN1C(=S)C2(N(C(=O)N(C(=O)N2C)C)C)N(C1=S)C",
"CNC1=NC(=C2C=CSC2=N1)NCCCS(=O)(=O)N",
"CS(=O)(=O)N1CCN(CC1)C2=NC=CN=C2C(=S)N",
"CS(=O)(=O)N1CCN(CC1)C2=C(C=CN=N2)C(=S)N",
"CSCCNS(=O)(=O)C1=C(N=C2N1C=CC=C2)NN",
"NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1",
"CC1=CC2=C(N=C(N=C2S1)N)NCCCS(=O)(=O)N",
"CCCNCC1=C(NN=C1)... | [
0.08105812221765518,
0.07100659608840942,
0.06794685125350952,
0.06499429792165756,
0.06447716802358627,
0.06396611034870148,
0.06354868412017822,
0.0618533194065094,
0.0612931065261364,
0.06110391020774841,
0.058142874389886856,
0.058027055114507675,
0.057636186480522156,
0.05725944414734... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,136 | test | NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1 | [M-H]- | null | null | 300.05944 | 20 | null | null | 4 | 450 | 0.063527 | CN1C(=S)C2(N(C(=O)N(C(=O)N2C)C)C)N(C1=S)C | 0.079162 | [
"CN1C(=S)C2(N(C(=O)N(C(=O)N2C)C)C)N(C1=S)C",
"CNC1=NC(=C2C=CSC2=N1)NCCCS(=O)(=O)N",
"CS(=O)(=O)N1CCN(CC1)C2=NC=CN=C2C(=S)N",
"NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1",
"CSCCNS(=O)(=O)C1=C(N=C2N1C=CC=C2)NN",
"CS(=O)(=O)N1CCN(CC1)C2=C(C=CN=N2)C(=S)N",
"CC1=CC2=C(N=C(N=C2S1)N)NCCCS(=O)(=O)N",
"CCCNCC1=C(NN=C1)... | [
0.07916209846735,
0.06922744959592819,
0.06583312898874283,
0.06352725625038147,
0.06294852495193481,
0.06257802993059158,
0.06154914200305939,
0.060782335698604584,
0.05977747216820717,
0.059010498225688934,
0.05687256529927254,
0.05584795027971268,
0.05537606030702591,
0.0551115386188030... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,137 | test | NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1 | [M-H]- | null | null | 300.05944 | 60 | null | null | 3 | 450 | 0.062186 | CN1C(=S)C2(N(C(=O)N(C(=O)N2C)C)C)N(C1=S)C | 0.076358 | [
"CN1C(=S)C2(N(C(=O)N(C(=O)N2C)C)C)N(C1=S)C",
"CNC1=NC(=C2C=CSC2=N1)NCCCS(=O)(=O)N",
"NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1",
"CCCNCC1=C(NN=C1)S(=O)(=O)NC2=NC=CS2",
"CS(=O)(=O)N1CCN(CC1)C2=NC=CN=C2C(=S)N",
"CSCCNS(=O)(=O)C1=C(N=C2N1C=CC=C2)NN",
"CCNCC1=CC=C(S1)S(=O)(=O)NCC2=NC=NN2",
"CC1=CC2=C(N=C(N=C2S1)N... | [
0.07635805010795593,
0.06750648468732834,
0.06218564510345459,
0.06084218993782997,
0.060389965772628784,
0.06029133126139641,
0.05911310017108917,
0.0589880496263504,
0.05748148262500763,
0.05652835592627525,
0.05630432814359665,
0.05566266179084778,
0.05417390912771225,
0.054128430783748... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,138 | test | NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1 | [M-H]- | null | null | 300.05944 | 30 | null | null | 4 | 450 | 0.067491 | CN1C(=S)C2(N(C(=O)N(C(=O)N2C)C)C)N(C1=S)C | 0.080343 | [
"CN1C(=S)C2(N(C(=O)N(C(=O)N2C)C)C)N(C1=S)C",
"CNC1=NC(=C2C=CSC2=N1)NCCCS(=O)(=O)N",
"CCCNCC1=C(NN=C1)S(=O)(=O)NC2=NC=CS2",
"NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1",
"CSCCNS(=O)(=O)C1=C(N=C2N1C=CC=C2)NN",
"CCNCC1=CC=C(S1)S(=O)(=O)NCC2=NC=NN2",
"CS(=O)(=O)N1CCN(CC1)C2=NC=CN=C2C(=S)N",
"CC1=CC2=C(N=C(N=C2S1)N... | [
0.08034330606460571,
0.07365278899669647,
0.06785374879837036,
0.06749136000871658,
0.06720462441444397,
0.06619618088006973,
0.06543102860450745,
0.0650939866900444,
0.06376338005065918,
0.06307508051395416,
0.06160975247621536,
0.06149189546704292,
0.06113588809967041,
0.0610116422176361... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,139 | test | NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1 | [M-H]- | null | null | 300.05944 | 20 | null | null | 4 | 450 | 0.065992 | CN1C(=S)C2(N(C(=O)N(C(=O)N2C)C)C)N(C1=S)C | 0.079394 | [
"CN1C(=S)C2(N(C(=O)N(C(=O)N2C)C)C)N(C1=S)C",
"CNC1=NC(=C2C=CSC2=N1)NCCCS(=O)(=O)N",
"CS(=O)(=O)N1CCN(CC1)C2=NC=CN=C2C(=S)N",
"NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1",
"CS(=O)(=O)N1CCN(CC1)C2=C(C=CN=N2)C(=S)N",
"CSCCNS(=O)(=O)C1=C(N=C2N1C=CC=C2)NN",
"CCCNCC1=C(NN=C1)S(=O)(=O)NC2=NC=CS2",
"CC1=CC2=C(N=C(N=C2... | [
0.07939371466636658,
0.06833171099424362,
0.06644085049629211,
0.06599194556474686,
0.06303586810827255,
0.06215529888868332,
0.061401449143886566,
0.06062602251768112,
0.05997045338153839,
0.05824236571788788,
0.057400450110435486,
0.05572853237390518,
0.05496298521757126,
0.0548776797950... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,140 | test | NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1 | [M-H]- | null | null | 300.05944 | 20 | null | null | 4 | 450 | 0.064375 | CN1C(=S)C2(N(C(=O)N(C(=O)N2C)C)C)N(C1=S)C | 0.079996 | [
"CN1C(=S)C2(N(C(=O)N(C(=O)N2C)C)C)N(C1=S)C",
"CNC1=NC(=C2C=CSC2=N1)NCCCS(=O)(=O)N",
"CS(=O)(=O)N1CCN(CC1)C2=NC=CN=C2C(=S)N",
"NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1",
"CS(=O)(=O)N1CCN(CC1)C2=C(C=CN=N2)C(=S)N",
"CSCCNS(=O)(=O)C1=C(N=C2N1C=CC=C2)NN",
"CC1=CC2=C(N=C(N=C2S1)N)NCCCS(=O)(=O)N",
"CCCNCC1=C(NN=C1)... | [
0.0799955204129219,
0.06863504648208618,
0.06663437187671661,
0.06437519192695618,
0.06349974125623703,
0.06227406486868858,
0.06134623661637306,
0.06050017476081848,
0.059564366936683655,
0.05913359299302101,
0.056653592735528946,
0.05568528547883034,
0.05476594343781471,
0.05473333969712... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,141 | test | NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1 | [M-H]- | null | null | 300.05944 | 30 | null | null | 7 | 450 | 0.065256 | CN1C(=S)C2(N(C(=O)N(C(=O)N2C)C)C)N(C1=S)C | 0.081166 | [
"CN1C(=S)C2(N(C(=O)N(C(=O)N2C)C)C)N(C1=S)C",
"CNC1=NC(=C2C=CSC2=N1)NCCCS(=O)(=O)N",
"CSCCNS(=O)(=O)C1=C(N=C2N1C=CC=C2)NN",
"CCCNCC1=C(NN=C1)S(=O)(=O)NC2=NC=CS2",
"CS(=O)(=O)N1CCN(CC1)C2=NC=CN=C2C(=S)N",
"CC1=CC2=C(N=C(N=C2S1)N)NCCCS(=O)(=O)N",
"NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1",
"CCNCC1=CC=C(S1)S(=O)... | [
0.0811658427119255,
0.07357398420572281,
0.06694978475570679,
0.06608341634273529,
0.06592680513858795,
0.06568413227796555,
0.06525558233261108,
0.06510096043348312,
0.0626654326915741,
0.06252533197402954,
0.062454018741846085,
0.06222441419959068,
0.06089390441775322,
0.0602408722043037... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,142 | test | NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1 | [M-H]- | null | null | 300.05944 | 60 | null | null | 5 | 450 | 0.060367 | CN1C(=S)C2(N(C(=O)N(C(=O)N2C)C)C)N(C1=S)C | 0.077665 | [
"CN1C(=S)C2(N(C(=O)N(C(=O)N2C)C)C)N(C1=S)C",
"CNC1=NC(=C2C=CSC2=N1)NCCCS(=O)(=O)N",
"CS(=O)(=O)N1CCN(CC1)C2=NC=CN=C2C(=S)N",
"CSCCNS(=O)(=O)C1=C(N=C2N1C=CC=C2)NN",
"NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1",
"CC1=CC2=C(N=C(N=C2S1)N)NCCCS(=O)(=O)N",
"CCCNCC1=C(NN=C1)S(=O)(=O)NC2=NC=CS2",
"CCNCC1=CC=C(S1)S(=O)... | [
0.07766485959291458,
0.06806816160678864,
0.06146671995520592,
0.06075073033571243,
0.06036699563264847,
0.060269393026828766,
0.05970228463411331,
0.05870378017425537,
0.058063801378011703,
0.05789061635732651,
0.05651383101940155,
0.05598435550928116,
0.05530870705842972,
0.0541550442576... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,143 | test | NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1 | [M+Cl]- | null | null | 336.03612 | 20 | null | null | 5 | 450 | 0.060097 | CN1C(=S)C2(N(C(=O)N(C(=O)N2C)C)C)N(C1=S)C | 0.077449 | [
"CN1C(=S)C2(N(C(=O)N(C(=O)N2C)C)C)N(C1=S)C",
"CNC1=NC(=C2C=CSC2=N1)NCCCS(=O)(=O)N",
"CS(=O)(=O)N1CCN(CC1)C2=NC=CN=C2C(=S)N",
"CS(=O)(=O)N1CCN(CC1)C2=C(C=CN=N2)C(=S)N",
"NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1",
"CSCCNS(=O)(=O)C1=C(N=C2N1C=CC=C2)NN",
"CC1=CC2=C(N=C(N=C2S1)N)NCCCS(=O)(=O)N",
"CC1=CC2=C(N=C(N=... | [
0.07744904607534409,
0.06599225848913193,
0.06379158049821854,
0.06081659346818924,
0.060097187757492065,
0.05942249298095703,
0.058796368539333344,
0.05678917095065117,
0.056207459419965744,
0.055662285536527634,
0.05298417806625366,
0.05278664454817772,
0.052535396069288254,
0.0519947409... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,144 | test | NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1 | [M+Cl]- | null | null | 336.03612 | 20 | null | null | 4 | 450 | 0.048399 | CN1C(=S)C2(N(C(=O)N(C(=O)N2C)C)C)N(C1=S)C | 0.064596 | [
"CN1C(=S)C2(N(C(=O)N(C(=O)N2C)C)C)N(C1=S)C",
"CS(=O)(=O)N1CCN(CC1)C2=NC=CN=C2C(=S)N",
"CS(=O)(=O)N1CCN(CC1)C2=C(C=CN=N2)C(=S)N",
"NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1",
"CS(=O)(=O)C1CSCCN1C2=NC=CN=C2C(=N)N",
"CNC1=NC(=C2C=CSC2=N1)NCCCS(=O)(=O)N",
"CS(=O)(=O)N1CCN(CC1)C2=NC=C(N=C2)C(=S)N",
"CCS(=O)(=O)N1C... | [
0.0645957738161087,
0.054835960268974304,
0.05241967737674713,
0.0483991764485836,
0.044742219150066376,
0.040386587381362915,
0.039572447538375854,
0.03806040436029434,
0.03787451609969139,
0.03739864379167557,
0.0371553897857666,
0.03664078563451767,
0.03590480983257294,
0.03566574305295... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,145 | test | NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1 | [M+Cl]- | null | null | 336.03612 | 15 | null | null | 152 | 450 | -0.021185 | CC(=O)NC(=O)CCSCC1=CSC(=N1)N=C(N)N | 0.012919 | [
"CC(=O)NC(=O)CCSCC1=CSC(=N1)N=C(N)N",
"CSCCN(C(=O)C#N)NN(CCSC)C(=O)C#N",
"CC(C)NC(=S)NNC(=O)C1=CC(=O)NC(=N1)SC",
"CCNC(=S)NC1=CC=C(S1)NNC(=O)C(=O)NC",
"CNC(=S)NNC(=O)C1=CSC(=N1)N2CCOCC2",
"CCCNC(=S)NNC(=O)CC1=CC(=O)NC(=S)N1",
"CCSC1=C(C(=C(N1)NC(=S)NC)C(=O)N)C(=O)N",
"CC1=C(SC(=N1)N)S(=O)(=O)NC(C)CN2C... | [
0.012918755412101746,
0.011981089599430561,
0.008831041865050793,
0.008323750458657742,
0.004331009462475777,
0.001912588020786643,
-0.0032698828727006912,
-0.005366917233914137,
-0.005624301731586456,
-0.006808414123952389,
-0.006849916186183691,
-0.007417695596814156,
-0.007940216921269894... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,146 | test | NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1 | [M+FA]- | null | null | 346.06492 | 20 | null | null | 5 | 450 | 0.062544 | CN1C(=S)C2(N(C(=O)N(C(=O)N2C)C)C)N(C1=S)C | 0.079787 | [
"CN1C(=S)C2(N(C(=O)N(C(=O)N2C)C)C)N(C1=S)C",
"CNC1=NC(=C2C=CSC2=N1)NCCCS(=O)(=O)N",
"CS(=O)(=O)N1CCN(CC1)C2=NC=CN=C2C(=S)N",
"CS(=O)(=O)N1CCN(CC1)C2=C(C=CN=N2)C(=S)N",
"NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1",
"CSCCNS(=O)(=O)C1=C(N=C2N1C=CC=C2)NN",
"CC1=CC2=C(N=C(N=C2S1)N)NCCCS(=O)(=O)N",
"CCCNCC1=C(NN=C1)... | [
0.07978711277246475,
0.06898979842662811,
0.0659056305885315,
0.06287582218647003,
0.06254399567842484,
0.06235158070921898,
0.061669688671827316,
0.059973638504743576,
0.0594572089612484,
0.059286583214998245,
0.05629826337099075,
0.056215811520814896,
0.055605754256248474,
0.054901190102... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.