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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
509,147 | test | O=S(=O)(Nc1ccccn1)c1ccc(-n2cccn2)cc1 | [M-H]- | null | null | 299.06082 | 20 | null | null | 1,234 | 2,427 | 0.088731 | COc1ccc(C)cc1-c1[nH]c(=S)nc2nc[nH]c(=O)c12 | 0.134998 | [
"COc1ccc(C)cc1-c1[nH]c(=S)nc2nc[nH]c(=O)c12",
"Cc1csc(NC(=O)Nc2cc(-c3ccccc3)on2)n1",
"Cc1cc(O)cc(C)c1-c1[nH]c(=S)nc2nc[nH]c(=O)c12",
"Cc1nnc(Sc2nc(C(=O)O)cc3ccccc23)n1C",
"CCc1nnc(NC(=O)c2cc(-c3ccccc3)on2)s1",
"Nc1cc(=O)[nH]c(SCC(=O)c2c[nH]c3ccccc23)n1",
"Nc1ccc2nc(Sc3cc(=O)[nH]c(C4CC4)n3)oc2c1",
"Cc1... | [
0.13499769568443298,
0.13384075462818146,
0.1293690949678421,
0.1291598081588745,
0.12850692868232727,
0.12850239872932434,
0.12808777391910553,
0.12806211411952972,
0.1279928982257843,
0.12765417993068695,
0.12750408053398132,
0.12748275697231293,
0.12560126185417175,
0.12524431943893433,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,148 | test | O=S(=O)(Nc1ccccn1)c1ccc(-n2cccn2)cc1 | [M-H]- | null | null | 299.06082 | 60 | null | null | 1,174 | 2,427 | 0.034726 | Nc1ccccc1S(=O)(=O)Nc1cnc2ccccc2n1 | 0.125823 | [
"Nc1ccccc1S(=O)(=O)Nc1cnc2ccccc2n1",
"Nc1ccccc1C(=O)NNC(=O)c1cc2ccsc2[nH]1",
"Nc1ccccc1S(=O)(=O)Nc1ncc2ccccc2n1",
"Cn1ccsc1=NC(=O)Cn1ncc2ccccc2c1=O",
"Cn1ccsc1=NC(=O)Cn1cnc2ccccc2c1=O",
"CC(NC(=O)c1cnc2sccn2c1=O)c1ccccn1",
"O=C(Nc1nc2ccccc2s1)c1cc2n(n1)CCCO2",
"Nc1ccccc1S(=O)(=O)Nc1ccc2nccnc2c1",
"C... | [
0.12582314014434814,
0.1250089704990387,
0.12458835542201996,
0.12398199737071991,
0.12281771004199982,
0.12133874744176865,
0.1202840656042099,
0.1198396310210228,
0.11950373649597168,
0.11772733926773071,
0.11749240756034851,
0.11735150218009949,
0.11684347689151764,
0.11355516314506531,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,149 | test | O=S(=O)(Nc1ccccn1)c1ccc(-n2cccn2)cc1 | [M-H]- | null | null | 299.06082 | 30 | null | null | 1,257 | 2,427 | -0.021779 | CCc1nnsc1C(=O)Nc1cccc(-c2cnco2)c1 | 0.022158 | [
"CCc1nnsc1C(=O)Nc1cccc(-c2cnco2)c1",
"Nc1ccc2oc(Sc3cc(=O)[nH]c(C4CC4)n3)nc2c1",
"Cc1ncc(CNC(=O)C(=O)Nc2cccc(C#N)c2)s1",
"Nc1ccc2nc(Sc3cc(=O)[nH]c(C4CC4)n3)oc2c1",
"Cc1nnsc1C(=O)NCc1ccnc(-c2ccco2)c1",
"CC#CCN(c1cn[nH]c1)S(=O)(=O)c1cccc(C#N)c1",
"Cn1c(C#N)ccc1-c1ccc(CS(N)(=O)=O)c(C#N)c1",
"S=c1[nH]nc(-c... | [
0.02215762622654438,
0.021883314475417137,
0.019997548311948776,
0.019685806706547737,
0.019473468884825706,
0.019418558105826378,
0.01821739412844181,
0.01745307445526123,
0.017430106177926064,
0.017360642552375793,
0.017073744907975197,
0.01685291901230812,
0.01650957018136978,
0.0160826... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,150 | test | O=S(=O)(Nc1ccccn1)c1ccc(-n2cccn2)cc1 | [M-H]- | null | null | 299.06082 | 20 | null | null | 1,257 | 2,427 | -0.021779 | CCc1nnsc1C(=O)Nc1cccc(-c2cnco2)c1 | 0.022158 | [
"CCc1nnsc1C(=O)Nc1cccc(-c2cnco2)c1",
"Nc1ccc2oc(Sc3cc(=O)[nH]c(C4CC4)n3)nc2c1",
"Cc1ncc(CNC(=O)C(=O)Nc2cccc(C#N)c2)s1",
"Nc1ccc2nc(Sc3cc(=O)[nH]c(C4CC4)n3)oc2c1",
"Cc1nnsc1C(=O)NCc1ccnc(-c2ccco2)c1",
"CC#CCN(c1cn[nH]c1)S(=O)(=O)c1cccc(C#N)c1",
"Cn1c(C#N)ccc1-c1ccc(CS(N)(=O)=O)c(C#N)c1",
"S=c1[nH]nc(-c... | [
0.02215762622654438,
0.021883314475417137,
0.019997548311948776,
0.019685806706547737,
0.019473468884825706,
0.019418558105826378,
0.01821739412844181,
0.01745307445526123,
0.017430106177926064,
0.017360642552375793,
0.017073744907975197,
0.01685291901230812,
0.01650957018136978,
0.0160826... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,151 | test | O=S(=O)(Nc1ccccn1)c1ccc(-n2cccn2)cc1 | [M-H]- | null | null | 299.06082 | 30 | null | null | 1,257 | 2,427 | -0.021779 | CCc1nnsc1C(=O)Nc1cccc(-c2cnco2)c1 | 0.022158 | [
"CCc1nnsc1C(=O)Nc1cccc(-c2cnco2)c1",
"Nc1ccc2oc(Sc3cc(=O)[nH]c(C4CC4)n3)nc2c1",
"Cc1ncc(CNC(=O)C(=O)Nc2cccc(C#N)c2)s1",
"Nc1ccc2nc(Sc3cc(=O)[nH]c(C4CC4)n3)oc2c1",
"Cc1nnsc1C(=O)NCc1ccnc(-c2ccco2)c1",
"CC#CCN(c1cn[nH]c1)S(=O)(=O)c1cccc(C#N)c1",
"Cn1c(C#N)ccc1-c1ccc(CS(N)(=O)=O)c(C#N)c1",
"S=c1[nH]nc(-c... | [
0.02215762622654438,
0.021883314475417137,
0.019997548311948776,
0.019685806706547737,
0.019473468884825706,
0.019418558105826378,
0.01821739412844181,
0.01745307445526123,
0.017430106177926064,
0.017360642552375793,
0.017073744907975197,
0.01685291901230812,
0.01650957018136978,
0.0160826... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,152 | test | O=S(=O)(Nc1ccccn1)c1ccc(-n2cccn2)cc1 | [M-H]- | null | null | 299.06082 | 20 | null | null | 1,257 | 2,427 | -0.021779 | CCc1nnsc1C(=O)Nc1cccc(-c2cnco2)c1 | 0.022158 | [
"CCc1nnsc1C(=O)Nc1cccc(-c2cnco2)c1",
"Nc1ccc2oc(Sc3cc(=O)[nH]c(C4CC4)n3)nc2c1",
"Cc1ncc(CNC(=O)C(=O)Nc2cccc(C#N)c2)s1",
"Nc1ccc2nc(Sc3cc(=O)[nH]c(C4CC4)n3)oc2c1",
"Cc1nnsc1C(=O)NCc1ccnc(-c2ccco2)c1",
"CC#CCN(c1cn[nH]c1)S(=O)(=O)c1cccc(C#N)c1",
"Cn1c(C#N)ccc1-c1ccc(CS(N)(=O)=O)c(C#N)c1",
"S=c1[nH]nc(-c... | [
0.02215762622654438,
0.021883314475417137,
0.019997548311948776,
0.019685806706547737,
0.019473468884825706,
0.019418558105826378,
0.01821739412844181,
0.01745307445526123,
0.017430106177926064,
0.017360642552375793,
0.017073744907975197,
0.01685291901230812,
0.01650957018136978,
0.0160826... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,153 | test | O=S(=O)(Nc1ccccn1)c1ccc(-n2cccn2)cc1 | [M-H]- | null | null | 299.06082 | 60 | null | null | 1,174 | 2,427 | 0.03475 | Nc1ccccc1S(=O)(=O)Nc1cnc2ccccc2n1 | 0.125842 | [
"Nc1ccccc1S(=O)(=O)Nc1cnc2ccccc2n1",
"Nc1ccccc1C(=O)NNC(=O)c1cc2ccsc2[nH]1",
"Nc1ccccc1S(=O)(=O)Nc1ncc2ccccc2n1",
"Cn1ccsc1=NC(=O)Cn1ncc2ccccc2c1=O",
"Cn1ccsc1=NC(=O)Cn1cnc2ccccc2c1=O",
"CC(NC(=O)c1cnc2sccn2c1=O)c1ccccn1",
"O=C(Nc1nc2ccccc2s1)c1cc2n(n1)CCCO2",
"Nc1ccccc1S(=O)(=O)Nc1ccc2nccnc2c1",
"C... | [
0.1258423626422882,
0.12501992285251617,
0.1246064305305481,
0.12401001155376434,
0.12284336239099503,
0.12135815620422363,
0.12030765414237976,
0.11986194550991058,
0.11952309310436249,
0.11773993819952011,
0.11751602590084076,
0.11737260967493057,
0.11687108874320984,
0.1135818138718605,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,154 | test | Cc1cc(=O)nc(SCC(=O)Nc2ccccc2C#N)[nH]1 | [M-H]- | null | null | 299.06082 | 20 | null | null | 226 | 2,428 | 0.111303 | O=C(O)Cn1nnnc1SCc1cccc2ccccc12 | 0.153588 | [
"O=C(O)Cn1nnnc1SCc1cccc2ccccc12",
"Cc1ccc(C(N)=NO)c(Sc2nc3ccccc3o2)n1",
"Cc1c(O)cc2nc(N)[nH]c(=O)c2c1Sc1ccncc1",
"O=C(c1cccnc1)c1nc(NCCO)nc2ccsc12",
"CCc1nnc(N=Cc2c(O)[nH]c(=O)c3ccccc23)s1",
"Cc1nnc(SCc2cc(=O)[nH]c3ccccc23)[nH]c1=O",
"Cc1cc(C(N)=NO)cc(Sc2nc3ccccc3o2)n1",
"NS(=O)(=O)c1ccccc1N=Nn1ccc2cc... | [
0.15358802676200867,
0.14977651834487915,
0.1481272429227829,
0.14751054346561432,
0.14584822952747345,
0.144095778465271,
0.14229655265808105,
0.14040659368038177,
0.14009274542331696,
0.13937145471572876,
0.13882605731487274,
0.13753359019756317,
0.13685958087444305,
0.13633474707603455,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,155 | test | Cc1cc(=O)nc(SCC(=O)Nc2ccccc2C#N)[nH]1 | [M-H]- | null | null | 299.06082 | 20 | null | null | 299 | 2,428 | 0.115961 | O=C(O)Cn1nnnc1SCc1cccc2ccccc12 | 0.162924 | [
"O=C(O)Cn1nnnc1SCc1cccc2ccccc12",
"Cc1ccc(C(N)=NO)c(Sc2nc3ccccc3o2)n1",
"O=C(c1cccnc1)c1nc(NCCO)nc2ccsc12",
"NS(=O)(=O)c1ccccc1N=Nn1ccc2ccccc21",
"CCc1nnc(N=Cc2c(O)[nH]c(=O)c3ccccc23)s1",
"Cc1cc(C(N)=NO)cc(Sc2nc3ccccc3o2)n1",
"Cc1c(O)cc2nc(N)[nH]c(=O)c2c1Sc1ccncc1",
"Cc1nnc(SCc2cc(=O)[nH]c3ccccc23)[nH... | [
0.16292399168014526,
0.15811800956726074,
0.1535525918006897,
0.15178486704826355,
0.15153619647026062,
0.15064141154289246,
0.15012513101100922,
0.1490267515182495,
0.14864826202392578,
0.14680233597755432,
0.14618417620658875,
0.144855797290802,
0.14465804398059845,
0.14465558528900146,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,156 | test | Cc1cc(=O)nc(SCC(=O)Nc2ccccc2C#N)[nH]1 | [M-H]- | null | null | 299.06082 | 60 | null | null | 150 | 2,428 | 0.122753 | O=C(O)Cn1nnnc1SCc1cccc2ccccc12 | 0.16183 | [
"O=C(O)Cn1nnnc1SCc1cccc2ccccc12",
"O=C(NCCn1cccnc1=O)c1nc2ccccc2s1",
"O=C(NCc1ccccn1)Nc1nc2ccc(O)cc2s1",
"O=C(NNC(=S)NC(=O)c1cccnc1)c1ccccc1",
"O=C(NCCc1ccccn1)c1cnc2sccn2c1=O",
"CSC(=NC(=O)c1cccnc1)NC(=O)c1cccnc1",
"O=C(NCCn1ncccc1=O)c1nc2ccccc2s1",
"O=C(NCCc1nccs1)c1nc2ccccc2[nH]c1=O",
"NNc1ncccc1... | [
0.16182999312877655,
0.15912970900535583,
0.1554556041955948,
0.1517188549041748,
0.15004414319992065,
0.14992117881774902,
0.14975252747535706,
0.1497100293636322,
0.1473953127861023,
0.14680233597755432,
0.14413169026374817,
0.14247925579547882,
0.14181281626224518,
0.1410422921180725,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,157 | test | Cc1cc(=O)nc(SCC(=O)Nc2ccccc2C#N)[nH]1 | [M-H]- | null | null | 299.06082 | 15 | null | null | 830 | 2,428 | 0.099328 | Cc1nnc(SCc2cc(=O)[nH]c3ccccc23)[nH]c1=O | 0.165085 | [
"Cc1nnc(SCc2cc(=O)[nH]c3ccccc23)[nH]c1=O",
"Cc1ccc(C(N)=NO)c(Sc2nc3ccccc3o2)n1",
"CCc1nnc(N=Cc2c(O)[nH]c(=O)c3ccccc23)s1",
"O=C(O)Cn1nnnc1SCc1cccc2ccccc12",
"Cc1c(O)cc2nc(N)[nH]c(=O)c2c1Sc1ccncc1",
"O=C(c1cccnc1)c1nc(NCCO)nc2ccsc12",
"Cc1nnc(NC(=O)Cn2cc(C=O)c3ccccc32)s1",
"O=C(O)c1cccc(NNC(=S)N=Nc2ccc... | [
0.16508470475673676,
0.1610890030860901,
0.15959849953651428,
0.1572681963443756,
0.15465384721755981,
0.153618723154068,
0.1525684893131256,
0.1522461175918579,
0.1513758897781372,
0.14930877089500427,
0.14849039912223816,
0.14768089354038239,
0.14759130775928497,
0.14613445103168488,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,158 | test | Cc1cc(=O)nc(SCC(=O)Nc2ccccc2C#N)[nH]1 | [M-H]- | null | null | 299.06082 | 20 | null | null | 764 | 2,428 | 0.104046 | Cc1nnc(SCc2cc(=O)[nH]c3ccccc23)[nH]c1=O | 0.164171 | [
"Cc1nnc(SCc2cc(=O)[nH]c3ccccc23)[nH]c1=O",
"Cc1ccc(C(N)=NO)c(Sc2nc3ccccc3o2)n1",
"O=C(O)Cn1nnnc1SCc1cccc2ccccc12",
"CCc1nnc(N=Cc2c(O)[nH]c(=O)c3ccccc23)s1",
"O=C(c1cccnc1)c1nc(NCCO)nc2ccsc12",
"O=C(O)c1cccc(NNC(=S)N=Nc2ccccc2)c1",
"Cc1nnc(NC(=O)Cn2cc(C=O)c3ccccc32)s1",
"Cc1c(O)cc2nc(N)[nH]c(=O)c2c1Sc1... | [
0.16417080163955688,
0.16356748342514038,
0.16264736652374268,
0.16026806831359863,
0.15677379071712494,
0.15547099709510803,
0.15508878231048584,
0.15504321455955505,
0.15468436479568481,
0.1528763473033905,
0.1513701230287552,
0.15065281093120575,
0.14945189654827118,
0.14846020936965942... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,159 | test | N#Cc1cccc(NC(=O)OCCSc2ncccn2)c1 | [M-H]- | null | null | 299.06082 | 20 | null | null | 147 | 2,427 | 0.092087 | O=C(O)Cn1nnnc1SCc1cccc2ccccc12 | 0.132076 | [
"O=C(O)Cn1nnnc1SCc1cccc2ccccc12",
"CSC(=NC(=O)c1cccnc1)NC(=O)c1cccnc1",
"O=C(c1cccnc1)c1nc(NCCO)nc2ccsc12",
"O=C(NNC(=S)NC(=O)c1cccnc1)c1ccccc1",
"O=[N+]([O-])c1ccccc1NC(=S)NN=Cc1ccccc1",
"Cc1nc(C(=O)NCc2n[nH]c(=O)c3ccccc23)cs1",
"Cc1ccc(C(N)=NO)c(Sc2nc3ccccc3o2)n1",
"O=C(NCc1ccccn1)Nc1nc2ccc(O)cc2s1"... | [
0.13207606971263885,
0.13077208399772644,
0.1226554736495018,
0.12045622617006302,
0.11799176782369614,
0.11712568998336792,
0.11706668138504028,
0.11690031737089157,
0.11687315255403519,
0.11633586138486862,
0.11562656611204147,
0.11525621265172958,
0.1143854409456253,
0.11427044868469238... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,160 | test | N#Cc1cccc(NC(=O)OCCSc2ncccn2)c1 | [M-H]- | null | null | 299.06082 | 20 | null | null | 119 | 2,427 | 0.107997 | O=C(NNC(=S)NC(=O)c1ccccc1)c1cccnc1 | 0.150295 | [
"O=C(NNC(=S)NC(=O)c1ccccc1)c1cccnc1",
"O=C(NCCn1cccnc1=O)c1nc2ccccc2s1",
"O=C(NNC(=S)NC(=O)c1cccnc1)c1ccccc1",
"O=C(NNC(=S)NC(=O)c1ccccc1)c1ccncc1",
"CSC(=NC(=O)c1cccnc1)NC(=O)c1cccnc1",
"O=C(NCCn1ncccc1=O)c1nc2ccccc2s1",
"O=C(O)Cn1nnnc1SCc1cccc2ccccc12",
"O=C(NC(=S)NNC(=O)c1ccccn1)c1ccccc1",
"O=C(N... | [
0.1502952128648758,
0.1456189751625061,
0.1436188817024231,
0.14232295751571655,
0.1421453207731247,
0.1402873396873474,
0.13620731234550476,
0.1289621740579605,
0.12885385751724243,
0.12770533561706543,
0.12722930312156677,
0.12702316045761108,
0.12630854547023773,
0.1259373128414154,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,161 | test | N#Cc1cccc(NC(=O)OCCSc2ncccn2)c1 | [M-H]- | null | null | 299.06082 | 60 | null | null | 97 | 2,427 | 0.111931 | O=C(NNC(=S)NC(=O)c1ccccc1)c1cccnc1 | 0.153246 | [
"O=C(NNC(=S)NC(=O)c1ccccc1)c1cccnc1",
"O=C(NCCn1cccnc1=O)c1nc2ccccc2s1",
"O=C(NNC(=S)NC(=O)c1cccnc1)c1ccccc1",
"CSC(=NC(=O)c1cccnc1)NC(=O)c1cccnc1",
"O=C(NNC(=S)NC(=O)c1ccccc1)c1ccncc1",
"O=C(NCCn1ncccc1=O)c1nc2ccccc2s1",
"O=C(O)Cn1nnnc1SCc1cccc2ccccc12",
"O=C(NC(=S)NNC(=O)c1ccccn1)c1ccccc1",
"O=C(N... | [
0.15324616432189941,
0.14908036589622498,
0.14747370779514313,
0.1459859311580658,
0.14513951539993286,
0.14336299896240234,
0.1392354518175125,
0.1330023854970932,
0.13261231780052185,
0.13080723583698273,
0.13067832589149475,
0.12866488099098206,
0.12798868119716644,
0.12784942984580994,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,162 | test | N#Cc1cccc(NC(=O)OCCSc2ncccn2)c1 | [M-H]- | null | null | 299.06082 | 15 | null | null | 192 | 2,427 | 0.096574 | O=C(NNC(=S)NC(=O)c1ccccc1)c1cccnc1 | 0.1417 | [
"O=C(NNC(=S)NC(=O)c1ccccc1)c1cccnc1",
"O=C(NCCn1cccnc1=O)c1nc2ccccc2s1",
"O=C(NNC(=S)NC(=O)c1ccccc1)c1ccncc1",
"O=C(NNC(=S)NC(=O)c1cccnc1)c1ccccc1",
"CSC(=NC(=O)c1cccnc1)NC(=O)c1cccnc1",
"O=C(NCCn1ncccc1=O)c1nc2ccccc2s1",
"O=C(O)Cn1nnnc1SCc1cccc2ccccc12",
"Nc1cccnc1S(=O)(=O)Nc1cccc2ccncc12",
"Nc1ccc... | [
0.1417001187801361,
0.13460031151771545,
0.1333184540271759,
0.13276121020317078,
0.13270026445388794,
0.12977413833141327,
0.12755358219146729,
0.12551431357860565,
0.12263039499521255,
0.12188056111335754,
0.1208588182926178,
0.12050677090883255,
0.120054230093956,
0.11980719864368439,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,163 | test | N#Cc1cccc(NC(=O)OCCSc2ncccn2)c1 | [M-H]- | null | null | 299.06082 | 20 | null | null | 184 | 2,427 | 0.098587 | O=C(NNC(=S)NC(=O)c1ccccc1)c1cccnc1 | 0.143601 | [
"O=C(NNC(=S)NC(=O)c1ccccc1)c1cccnc1",
"O=C(NCCn1cccnc1=O)c1nc2ccccc2s1",
"O=C(NNC(=S)NC(=O)c1ccccc1)c1ccncc1",
"O=C(NNC(=S)NC(=O)c1cccnc1)c1ccccc1",
"CSC(=NC(=O)c1cccnc1)NC(=O)c1cccnc1",
"O=C(NCCn1ncccc1=O)c1nc2ccccc2s1",
"O=C(O)Cn1nnnc1SCc1cccc2ccccc12",
"Nc1cccnc1S(=O)(=O)Nc1cccc2ccncc12",
"Nc1ccc... | [
0.1436009556055069,
0.13674548268318176,
0.13514208793640137,
0.13475513458251953,
0.13437199592590332,
0.13189654052257538,
0.1287972629070282,
0.12634479999542236,
0.12339860945940018,
0.12277446687221527,
0.12236839532852173,
0.1217883974313736,
0.12134630978107452,
0.12108539789915085,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,164 | test | N#Cc1cccc(NC(=O)OCCSc2ncccn2)c1 | [M-H]- | null | null | 299.06082 | 15 | null | null | 198 | 2,427 | 0.095711 | O=C(NNC(=S)NC(=O)c1ccccc1)c1cccnc1 | 0.141051 | [
"O=C(NNC(=S)NC(=O)c1ccccc1)c1cccnc1",
"O=C(NCCn1cccnc1=O)c1nc2ccccc2s1",
"CSC(=NC(=O)c1cccnc1)NC(=O)c1cccnc1",
"O=C(NNC(=S)NC(=O)c1ccccc1)c1ccncc1",
"O=C(NNC(=S)NC(=O)c1cccnc1)c1ccccc1",
"O=C(NCCn1ncccc1=O)c1nc2ccccc2s1",
"O=C(O)Cn1nnnc1SCc1cccc2ccccc12",
"Nc1cccnc1S(=O)(=O)Nc1cccc2ccncc12",
"Nc1ccc... | [
0.14105063676834106,
0.1335289478302002,
0.1328403353691101,
0.13254019618034363,
0.13204410672187805,
0.12865138053894043,
0.12727206945419312,
0.12556611001491547,
0.12278438359498978,
0.12180933356285095,
0.12064546346664429,
0.12032332271337509,
0.12000918388366699,
0.11950451135635376... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,165 | test | N#Cc1cccc(NC(=O)OCCSc2ncccn2)c1 | [M-H]- | null | null | 299.06082 | 20 | null | null | 183 | 2,427 | 0.09858 | O=C(NNC(=S)NC(=O)c1ccccc1)c1cccnc1 | 0.143562 | [
"O=C(NNC(=S)NC(=O)c1ccccc1)c1cccnc1",
"O=C(NCCn1cccnc1=O)c1nc2ccccc2s1",
"O=C(NNC(=S)NC(=O)c1ccccc1)c1ccncc1",
"O=C(NNC(=S)NC(=O)c1cccnc1)c1ccccc1",
"CSC(=NC(=O)c1cccnc1)NC(=O)c1cccnc1",
"O=C(NCCn1ncccc1=O)c1nc2ccccc2s1",
"O=C(O)Cn1nnnc1SCc1cccc2ccccc12",
"Nc1cccnc1S(=O)(=O)Nc1cccc2ccncc12",
"Nc1ccc... | [
0.14356203377246857,
0.13690964877605438,
0.13522838056087494,
0.13466836512088776,
0.1336127370595932,
0.132126122713089,
0.12845265865325928,
0.1259351372718811,
0.12294775247573853,
0.12243323028087616,
0.12205301225185394,
0.12143504619598389,
0.12115539610385895,
0.12087555974721909,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,166 | test | N#Cc1cccc(NC(=O)OCCSc2ncccn2)c1 | [M-H]- | null | null | 299.06082 | 60 | null | null | 102 | 2,427 | 0.110802 | O=C(NNC(=S)NC(=O)c1ccccc1)c1cccnc1 | 0.15273 | [
"O=C(NNC(=S)NC(=O)c1ccccc1)c1cccnc1",
"O=C(NCCn1cccnc1=O)c1nc2ccccc2s1",
"O=C(NNC(=S)NC(=O)c1cccnc1)c1ccccc1",
"CSC(=NC(=O)c1cccnc1)NC(=O)c1cccnc1",
"O=C(NNC(=S)NC(=O)c1ccccc1)c1ccncc1",
"O=C(NCCn1ncccc1=O)c1nc2ccccc2s1",
"O=C(O)Cn1nnnc1SCc1cccc2ccccc12",
"O=C(NCCc1nccs1)c1nc2ccccc2[nH]c1=O",
"O=C(N... | [
0.15272977948188782,
0.14792750775814056,
0.14663246273994446,
0.14574390649795532,
0.1444789618253708,
0.142213836312294,
0.13848337531089783,
0.13190984725952148,
0.13190603256225586,
0.13033856451511383,
0.12922540307044983,
0.12845152616500854,
0.12763166427612305,
0.12677250802516937,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,167 | test | N#Cc1cccc(NC(=O)OCCSc2ncccn2)c1 | [M+H]+ | null | null | 301.07537 | 20 | null | null | 33 | 2,427 | 0.153865 | O=C(NCCn1cccnc1=O)c1nc2ccccc2s1 | 0.17671 | [
"O=C(NCCn1cccnc1=O)c1nc2ccccc2s1",
"O=C(NCCc1ccccn1)c1cnc2sccn2c1=O",
"O=C(O)Cn1nnnc1SCc1cccc2ccccc12",
"N#CCN(N=NS(=O)(=O)c1ccccc1)c1ccccc1",
"Cc1nc(C=NNC(=O)COc2ccccc2C#N)cs1",
"O=C(O)CSc1nnnn1Cc1cccc2ccccc12",
"CSC(=NC(=O)c1cccnc1)NC(=O)c1cccnc1",
"O=C(NCCn1ncccc1=O)c1nc2ccccc2s1",
"O=C(NCCc1nccs... | [
0.1767098754644394,
0.17627808451652527,
0.171733096241951,
0.1700449287891388,
0.16959670186042786,
0.1695764809846878,
0.16736096143722534,
0.16734154522418976,
0.16661900281906128,
0.16369324922561646,
0.16357317566871643,
0.1627512276172638,
0.16266149282455444,
0.16264218091964722,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,168 | test | N#Cc1cccc(NC(=O)OCCSc2ncccn2)c1 | [M+H]+ | null | null | 301.07537 | 20 | null | null | 63 | 2,427 | 0.155617 | O=C(NCCn1cccnc1=O)c1nc2ccccc2s1 | 0.184652 | [
"O=C(NCCn1cccnc1=O)c1nc2ccccc2s1",
"O=C(O)Cn1nnnc1SCc1cccc2ccccc12",
"O=C(NCCc1ccccn1)c1cnc2sccn2c1=O",
"CSC(=NC(=O)c1cccnc1)NC(=O)c1cccnc1",
"O=C(NCCc1nccs1)c1nc2ccccc2[nH]c1=O",
"O=C(NCCn1ncccc1=O)c1nc2ccccc2s1",
"O=C(NCc1ccccn1)Nc1nc2ccc(O)cc2s1",
"N#CCN(N=NS(=O)(=O)c1ccccc1)c1ccccc1",
"Cc1nc(C=N... | [
0.18465200066566467,
0.1835569143295288,
0.18014684319496155,
0.1800181269645691,
0.17605352401733398,
0.17548085749149323,
0.17547611892223358,
0.17361468076705933,
0.1715725064277649,
0.16985604166984558,
0.1692521572113037,
0.16921958327293396,
0.16861045360565186,
0.1683170348405838,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,169 | test | N#Cc1cccc(NC(=O)OCCSc2ncccn2)c1 | [M+H]+ | null | null | 301.07537 | 60 | null | null | 54 | 2,427 | 0.151424 | O=C(NCCn1cccnc1=O)c1nc2ccccc2s1 | 0.183548 | [
"O=C(NCCn1cccnc1=O)c1nc2ccccc2s1",
"O=C(NCCc1ccccn1)c1cnc2sccn2c1=O",
"O=C(NCCn1ncccc1=O)c1nc2ccccc2s1",
"O=C(NCCc1nccs1)c1nc2ccccc2[nH]c1=O",
"N#CCN(N=NS(=O)(=O)c1ccccc1)c1ccccc1",
"CSC(=NC(=O)c1cccnc1)NC(=O)c1cccnc1",
"O=C(O)Cn1nnnc1SCc1cccc2ccccc12",
"Cn1ccsc1=NC(=O)Cn1ncc2ccccc2c1=O",
"S=C(NN=Cc... | [
0.18354812264442444,
0.1763158142566681,
0.1753261834383011,
0.17300327122211456,
0.17271125316619873,
0.17244720458984375,
0.1710902899503708,
0.17030617594718933,
0.16885969042778015,
0.1684388518333435,
0.16754353046417236,
0.16743722558021545,
0.16591638326644897,
0.16589635610580444,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,170 | test | N#Cc1cccc(NC(=O)OCCSc2ncccn2)c1 | [M+H]+ | null | null | 301.07537 | 15 | null | null | 194 | 2,427 | 0.134903 | O=C(O)Cn1nnnc1SCc1cccc2ccccc12 | 0.182643 | [
"O=C(O)Cn1nnnc1SCc1cccc2ccccc12",
"CSC(=NC(=O)c1cccnc1)NC(=O)c1cccnc1",
"O=C(NCc1ccccn1)Nc1nc2ccc(O)cc2s1",
"O=C(c1cccnc1)c1nc(NCCO)nc2ccsc12",
"NS(=O)(=O)c1ccccc1N=Nn1ccc2ccccc21",
"O=C(NCCn1cccnc1=O)c1nc2ccccc2s1",
"O=C(NCCc1nccs1)c1nc2ccccc2[nH]c1=O",
"O=C(NCCc1nc2ccccc2s1)c1ccc(=O)[nH]n1",
"Cc1n... | [
0.18264316022396088,
0.17882834374904633,
0.1709406077861786,
0.16314317286014557,
0.16265815496444702,
0.1625073105096817,
0.1612253040075302,
0.15848961472511292,
0.15754365921020508,
0.15637865662574768,
0.15564222633838654,
0.1553446352481842,
0.1551632285118103,
0.15504449605941772,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,171 | test | N#Cc1cccc(NC(=O)OCCSc2ncccn2)c1 | [M+H]+ | null | null | 301.07537 | 20 | null | null | 177 | 2,427 | 0.134937 | O=C(O)Cn1nnnc1SCc1cccc2ccccc12 | 0.181086 | [
"O=C(O)Cn1nnnc1SCc1cccc2ccccc12",
"CSC(=NC(=O)c1cccnc1)NC(=O)c1cccnc1",
"O=C(NCc1ccccn1)Nc1nc2ccc(O)cc2s1",
"O=C(NCCn1cccnc1=O)c1nc2ccccc2s1",
"O=C(NCCc1nccs1)c1nc2ccccc2[nH]c1=O",
"O=C(c1cccnc1)c1nc(NCCO)nc2ccsc12",
"NS(=O)(=O)c1ccccc1N=Nn1ccc2ccccc21",
"O=C(NCCc1nc2ccccc2s1)c1ccc(=O)[nH]n1",
"Nc1c... | [
0.1810859739780426,
0.17933495342731476,
0.169841930270195,
0.16288243234157562,
0.16093960404396057,
0.16044962406158447,
0.15933753550052643,
0.1586725115776062,
0.15556153655052185,
0.15554246306419373,
0.15526840090751648,
0.15509966015815735,
0.1543569564819336,
0.1540149748325348,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,172 | test | Cc1cc(=O)nc(SCC(=O)Nc2ccccc2C#N)[nH]1 | [M+H]+ | null | null | 301.07537 | 20 | null | null | 319 | 2,428 | 0.119826 | NS(=O)(=O)c1ccccc1N=Nn1ccc2ccccc21 | 0.157859 | [
"NS(=O)(=O)c1ccccc1N=Nn1ccc2ccccc21",
"O=C(O)Cn1nnnc1SCc1cccc2ccccc12",
"Cc1c(O)cc2nc(N)[nH]c(=O)c2c1Sc1ccncc1",
"O=C(c1cccnc1)c1nc(NCCO)nc2ccsc12",
"COC(=O)c1cccc(Nc2ncnc(SC)c2C#N)c1",
"Cc1nnc(SCc2cc(=O)[nH]c3ccccc23)[nH]c1=O",
"Cc1ccc(C(N)=NO)c(Sc2nc3ccccc3o2)n1",
"CN(C)C(=O)c1ccccc1-c1[nH]c(=S)[nH]... | [
0.1578589528799057,
0.15644687414169312,
0.15538166463375092,
0.15498724579811096,
0.154356449842453,
0.15311431884765625,
0.15161125361919403,
0.15135712921619415,
0.15118038654327393,
0.150852233171463,
0.14851610362529755,
0.14594388008117676,
0.14571821689605713,
0.14557483792304993,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,173 | test | Cc1cc(=O)nc(SCC(=O)Nc2ccccc2C#N)[nH]1 | [M+H]+ | null | null | 301.07537 | 20 | null | null | 212 | 2,428 | 0.129533 | O=C(O)Cn1nnnc1SCc1cccc2ccccc12 | 0.173809 | [
"O=C(O)Cn1nnnc1SCc1cccc2ccccc12",
"NS(=O)(=O)c1ccccc1N=Nn1ccc2ccccc21",
"O=C(NCc1ccccn1)Nc1nc2ccc(O)cc2s1",
"CSC(=NC(=O)c1cccnc1)NC(=O)c1cccnc1",
"O=C(c1cccnc1)c1nc(NCCO)nc2ccsc12",
"O=C(NCCn1cccnc1=O)c1nc2ccccc2s1",
"O=C(NCCc1nccs1)c1nc2ccccc2[nH]c1=O",
"COC(=O)c1cccc(Nc2ncnc(SC)c2C#N)c1",
"O=C(O)c... | [
0.17380943894386292,
0.16682757437229156,
0.16517296433448792,
0.164771169424057,
0.1635420322418213,
0.1607312560081482,
0.15939682722091675,
0.15510500967502594,
0.1551012545824051,
0.15440501272678375,
0.1541091948747635,
0.15377184748649597,
0.15216434001922607,
0.1521477997303009,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,174 | test | Cc1cc(=O)nc(SCC(=O)Nc2ccccc2C#N)[nH]1 | [M+H]+ | null | null | 301.07537 | 30 | null | null | 347 | 2,428 | 0.117797 | O=C(O)Cn1nnnc1SCc1cccc2ccccc12 | 0.166738 | [
"O=C(O)Cn1nnnc1SCc1cccc2ccccc12",
"O=C(c1cccnc1)c1nc(NCCO)nc2ccsc12",
"NS(=O)(=O)c1ccccc1N=Nn1ccc2ccccc21",
"Cc1ccc(C(N)=NO)c(Sc2nc3ccccc3o2)n1",
"CCc1nnc(N=Cc2c(O)[nH]c(=O)c3ccccc23)s1",
"Cc1nnc(SCc2cc(=O)[nH]c3ccccc23)[nH]c1=O",
"O=C(NCc1ccccn1)Nc1nc2ccc(O)cc2s1",
"Cc1c(O)cc2nc(N)[nH]c(=O)c2c1Sc1ccn... | [
0.166737899184227,
0.1606665402650833,
0.15837019681930542,
0.1567259132862091,
0.15617728233337402,
0.1557008922100067,
0.15404930710792542,
0.153858482837677,
0.15113872289657593,
0.15084591507911682,
0.14799512922763824,
0.14700786769390106,
0.14687201380729675,
0.1463112235069275,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,175 | test | Cc1cc(=O)nc(SCC(=O)Nc2ccccc2C#N)[nH]1 | [M+H]+ | null | null | 301.07537 | 60 | null | null | 164 | 2,428 | 0.135087 | O=C(NCCn1cccnc1=O)c1nc2ccccc2s1 | 0.183995 | [
"O=C(NCCn1cccnc1=O)c1nc2ccccc2s1",
"O=C(NCCc1nccs1)c1nc2ccccc2[nH]c1=O",
"CSC(=NC(=O)c1cccnc1)NC(=O)c1cccnc1",
"O=C(NCCn1ncccc1=O)c1nc2ccccc2s1",
"O=C(Nc1nc2ccccc2s1)c1cc2n(n1)CCCO2",
"O=C(OCCNc1ncccn1)c1cnc2ccsc2c1",
"O=C(NCCc1nc2ccccc2s1)c1ccc(=O)[nH]n1",
"N#CCN(N=NS(=O)(=O)c1ccccc1)c1ccccc1",
"O=... | [
0.1839946061372757,
0.1764916181564331,
0.17589697241783142,
0.17533732950687408,
0.17181317508220673,
0.17121851444244385,
0.16982689499855042,
0.16947439312934875,
0.1682361215353012,
0.16604851186275482,
0.16542673110961914,
0.16508588194847107,
0.1650124192237854,
0.1632840931415558,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,176 | test | Cc1cc(=O)nc(SCC(=O)Nc2ccccc2C#N)[nH]1 | [M+H]+ | null | null | 301.07537 | 20 | null | null | 1,002 | 2,428 | 0.097941 | Cc1nnc(SCc2cc(=O)[nH]c3ccccc23)[nH]c1=O | 0.169538 | [
"Cc1nnc(SCc2cc(=O)[nH]c3ccccc23)[nH]c1=O",
"CCc1nnc(N=Cc2c(O)[nH]c(=O)c3ccccc23)s1",
"Cc1c(O)cc2nc(N)[nH]c(=O)c2c1Sc1ccncc1",
"Cc1ccc(C(N)=NO)c(Sc2nc3ccccc3o2)n1",
"Cc1nnc(NC(=O)Cn2cc(C=O)c3ccccc32)s1",
"NS(=O)(=O)c1ccccc1N=Nn1ccc2ccccc21",
"NC(=O)c1ccc(NC(=O)c2ccc(C(N)=S)cn2)cc1",
"NC(=O)c1cccc(NC(=O... | [
0.16953769326210022,
0.16048434376716614,
0.15897853672504425,
0.15648972988128662,
0.15067851543426514,
0.14993447065353394,
0.14992673695087433,
0.1495499610900879,
0.1491701304912567,
0.14878804981708527,
0.14851665496826172,
0.14849121868610382,
0.1479669064283371,
0.14586032927036285,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,177 | test | O=c1[nH]c2ccccc2c(=O)n1CCSc1ncccn1 | [M+H]+ | null | null | 301.07537 | 20 | null | null | 343 | 2,427 | 0.105942 | O=C(O)Cn1nnnc1SCc1cccc2ccccc12 | 0.139715 | [
"O=C(O)Cn1nnnc1SCc1cccc2ccccc12",
"Nc1cccnc1S(=O)(=O)Nc1cccc2ccncc12",
"Cc1cc(=O)[nH]cc1C(=O)Nc1ccc2[nH]c(=S)[nH]c2c1",
"NNc1ncccc1Cn1c(=O)sc2ccccc2c1=O",
"Cc1cc(=O)[nH]c(SCn2cnc3ccccc3c2=O)n1",
"Nc1cccnc1S(=O)(=O)Nc1cccc2cccnc12",
"NC(=NO)c1ncccc1CSc1nc2ccccc2o1",
"Nc1ccncc1S(=O)(=O)Nc1cccc2ccncc12",... | [
0.1397148072719574,
0.13860443234443665,
0.1384642869234085,
0.13749128580093384,
0.1372140496969223,
0.13676133751869202,
0.13667936623096466,
0.13528065383434296,
0.13433507084846497,
0.13424690067768097,
0.13390608131885529,
0.1337193250656128,
0.13364927470684052,
0.1336391568183899,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,178 | test | O=c1[nH]c2ccccc2c(=O)n1CCSc1ncccn1 | [M+H]+ | null | null | 301.07537 | 20 | null | null | 268 | 2,427 | 0.101993 | CN(c1ccc(NO)cc1)c1nc(=O)c2cccnc2s1 | 0.130974 | [
"CN(c1ccc(NO)cc1)c1nc(=O)c2cccnc2s1",
"Cc1nc(C(=O)NCc2n[nH]c(=O)c3ccccc23)cs1",
"O=C(O)Cn1nnnc1SCc1cccc2ccccc12",
"O=C(c1cccnc1)c1nc(NCCO)nc2ccsc12",
"Cc1csc(NC(=O)Nc2cc(-c3ccccc3)on2)n1",
"O=C(CSc1ccncc1)Nc1ccc2[nH]c(=O)[nH]c2c1",
"COc1ccc2nc(NC(=O)c3ccc(N)cn3)sc2c1",
"Nc1ccc2c(S(=O)(=O)Nc3cnccn3)ccc... | [
0.13097360730171204,
0.13074824213981628,
0.12980300188064575,
0.12746630609035492,
0.12744928896427155,
0.1271805316209793,
0.1260109543800354,
0.1259508579969406,
0.12564778327941895,
0.1255415827035904,
0.12538278102874756,
0.1253339946269989,
0.12518860399723053,
0.12454203516244888,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,179 | test | O=c1[nH]c2ccccc2c(=O)n1CCSc1ncccn1 | [M+H]+ | null | null | 301.07537 | 60 | null | null | 250 | 2,427 | 0.097997 | O=C(O)Cn1nnnc1SCc1cccc2ccccc12 | 0.132199 | [
"O=C(O)Cn1nnnc1SCc1cccc2ccccc12",
"CN(c1ccc(NO)cc1)c1nc(=O)c2cccnc2s1",
"NNc1ncccc1Cn1c(=O)sc2ccccc2c1=O",
"O=C(c1cccnc1)c1nc(NCCO)nc2ccsc12",
"O=C(CSc1ccncc1)Nc1ccc2[nH]c(=O)[nH]c2c1",
"O=C(NCc1ccccn1)Nc1nc2ccc(O)cc2s1",
"O=C(CSc1ccccn1)Nc1ccc2[nH]c(=O)[nH]c2c1",
"NNc1cc(Cn2c(=O)sc3ccccc3c2=O)ccn1",
... | [
0.13219861686229706,
0.12868137657642365,
0.12545864284038544,
0.12473634630441666,
0.12407263368368149,
0.12336376309394836,
0.12312958389520645,
0.1230069175362587,
0.12221436202526093,
0.12150795012712479,
0.12130419909954071,
0.12120973318815231,
0.1199500560760498,
0.11961980909109116... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,180 | test | O=c1[nH]c2ccccc2c(=O)n1CCSc1ncccn1 | [M+H]+ | null | null | 301.07537 | 15 | null | null | 368 | 2,427 | 0.097219 | Cc1csc(NC(=O)Nc2cc(-c3ccccc3)on2)n1 | 0.135437 | [
"Cc1csc(NC(=O)Nc2cc(-c3ccccc3)on2)n1",
"Cc1nc(C(=O)NCc2n[nH]c(=O)c3ccccc23)cs1",
"Cc1nnc(SCC(=O)c2c[nH]c3ccccc23)[nH]c1=O",
"CCc1nnc(NC(=O)c2cc(-c3ccccc3)no2)s1",
"NNC(=O)c1cccc(CSc2nc3ccccc3o2)n1",
"Nc1cc(=O)[nH]c(SCC(=O)c2c[nH]c3ccccc23)n1",
"NC(=NO)c1cc(CSc2nc3ccccc3o2)ccn1",
"Cc1nnc(SCc2cc(=O)[nH]... | [
0.1354372203350067,
0.13432878255844116,
0.1301925778388977,
0.1299428641796112,
0.12975621223449707,
0.12924760580062866,
0.129043310880661,
0.1263856589794159,
0.12554630637168884,
0.12535806000232697,
0.1250355988740921,
0.12494136393070221,
0.12469710409641266,
0.1242063120007515,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,181 | test | O=c1[nH]c2ccccc2c(=O)n1CCSc1ncccn1 | [M+H]+ | null | null | 301.07537 | 20 | null | null | 368 | 2,427 | 0.09149 | NC(=NO)c1cc(CSc2nc3ccccc3o2)ccn1 | 0.128414 | [
"NC(=NO)c1cc(CSc2nc3ccccc3o2)ccn1",
"Cc1csc(NC(=O)Nc2cc(-c3ccccc3)on2)n1",
"NNC(=O)c1cccc(CSc2nc3ccccc3o2)n1",
"Cc1nc(C(=O)NCc2n[nH]c(=O)c3ccccc23)cs1",
"Nc1ccc2c(S(=O)(=O)Nc3cnccn3)cccc2c1",
"Nc1ccc2c(S(=O)(=O)Nc3cccnn3)cccc2c1",
"Nc1ccc2c(S(=O)(=O)Nc3ncccn3)cccc2c1",
"CC(=O)Nc1ccc(C(=O)Nc2nc3ccccc3[... | [
0.12841439247131348,
0.12808945775032043,
0.12636367976665497,
0.12635615468025208,
0.12625910341739655,
0.12560759484767914,
0.12460163235664368,
0.1243007630109787,
0.12188880145549774,
0.12171855568885803,
0.121164970099926,
0.1203358843922615,
0.11920705437660217,
0.11905787140130997,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,182 | test | COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1 | [M+H]+ | null | null | 301.07537 | 20 | null | null | 1,100 | 2,427 | 0.103414 | O=C(NCCc1ccccn1)c1cnc2sccn2c1=O | 0.174426 | [
"O=C(NCCc1ccccn1)c1cnc2sccn2c1=O",
"O=C(NCCn1cccnc1=O)c1nc2ccccc2s1",
"O=C(NCc1ccccn1)Nc1nc2ccc(O)cc2s1",
"Cn1nc(CC(=O)Nc2nccs2)c2ccccc2c1=O",
"Cn1ccsc1=NC(=O)Cn1ncc2ccccc2c1=O",
"Cc1nc(C=NNC(=O)COc2ccccc2C#N)cs1",
"COc1cccc(-c2n[nH]c(=S)n2N=Cc2ccco2)c1",
"O=C(NCCc1nccs1)c1nc2ccccc2[nH]c1=O",
"Cn1nc... | [
0.17442633211612701,
0.1725975126028061,
0.16692978143692017,
0.16690784692764282,
0.1668795794248581,
0.16665494441986084,
0.1666254848241806,
0.1648789346218109,
0.16462409496307373,
0.16365250945091248,
0.1635725051164627,
0.1628933846950531,
0.16249863803386688,
0.1614166796207428,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,183 | test | COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1 | [M+H]+ | null | null | 301.07537 | 20 | null | null | 807 | 2,427 | 0.114135 | Cn1ccsc1=NC(=O)Cn1ncc2ccccc2c1=O | 0.173593 | [
"Cn1ccsc1=NC(=O)Cn1ncc2ccccc2c1=O",
"Cn1nc(CC(=O)Nc2nccs2)c2ccccc2c1=O",
"O=C(NCc1ccccn1)Nc1nc2ccc(O)cc2s1",
"Cc1cc(=O)[nH]c(SCn2cnc3ccccc3c2=O)n1",
"Cn1ccsc1=NC(=O)Cn1cnc2ccccc2c1=O",
"O=C(Nc1nc2ccccc2s1)c1cc2n(n1)CCCO2",
"S=C(NN=Cc1ccc2c(c1)OCO2)Nc1ccccn1",
"COc1cccc(-c2n[nH]c(=S)n2N=Cc2ccco2)c1",
... | [
0.1735929250717163,
0.16962221264839172,
0.16742736101150513,
0.1673841029405594,
0.1667407900094986,
0.1666344404220581,
0.16599303483963013,
0.16584451496601105,
0.16576391458511353,
0.16516050696372986,
0.16506946086883545,
0.16388562321662903,
0.1637367457151413,
0.16171115636825562,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,184 | test | COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1 | [M+H]+ | null | null | 301.07537 | 60 | null | null | 855 | 2,427 | 0.095616 | Cn1ccsc1=NC(=O)Cn1ncc2ccccc2c1=O | 0.16609 | [
"Cn1ccsc1=NC(=O)Cn1ncc2ccccc2c1=O",
"O=C(Nc1nc2ccccc2s1)c1cc2n(n1)CCCO2",
"O=C(NCCn1cccnc1=O)c1nc2ccccc2s1",
"Cn1ccsc1=NC(=O)Cn1cnc2ccccc2c1=O",
"S=C(NN=Cc1ccc2c(c1)OCO2)Nc1ccccn1",
"O=C(NCCc1ccccn1)c1cnc2sccn2c1=O",
"Cn1nc(CC(=O)Nc2nccs2)c2ccccc2c1=O",
"COc1cccc(-c2n[nH]c(=S)n2N=Cc2ccco2)c1",
"O=C(... | [
0.16608959436416626,
0.16221942007541656,
0.16070759296417236,
0.1606133133172989,
0.1586829423904419,
0.15722738206386566,
0.15641801059246063,
0.15430578589439392,
0.15415892004966736,
0.1540803611278534,
0.15399736166000366,
0.15346702933311462,
0.15274035930633545,
0.1521865725517273,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,185 | test | COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1 | [M+H]+ | null | null | 301.07537 | 30 | null | null | 684 | 2,427 | 0.098179 | O=C(O)Cn1nnnc1SCc1cccc2ccccc12 | 0.154413 | [
"O=C(O)Cn1nnnc1SCc1cccc2ccccc12",
"Nc1cccnc1S(=O)(=O)Nc1cccc2cccnc12",
"Nc1cccnc1S(=O)(=O)Nc1cccc2ccncc12",
"O=C(NCc1ccccn1)Nc1nc2ccc(O)cc2s1",
"Nc1ccncc1S(=O)(=O)Nc1cccc2cccnc12",
"Nc1ccncc1S(=O)(=O)Nc1cccc2ccncc12",
"Nc1cccnc1S(=O)(=O)Nc1cccc2ncccc12",
"CN(c1ccc(NO)cc1)c1nc(=O)c2cccnc2s1",
"Nc1ncc... | [
0.15441329777240753,
0.1541392207145691,
0.15355344116687775,
0.15343552827835083,
0.15100769698619843,
0.15056373178958893,
0.1499982625246048,
0.149784654378891,
0.1495084911584854,
0.14896821975708008,
0.14892055094242096,
0.14890912175178528,
0.14864802360534668,
0.14692355692386627,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,186 | test | COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1 | [M+H]+ | null | null | 301.07537 | 20 | null | null | 692 | 2,427 | 0.102166 | O=C(O)Cn1nnnc1SCc1cccc2ccccc12 | 0.157979 | [
"O=C(O)Cn1nnnc1SCc1cccc2ccccc12",
"O=C(NCc1ccccn1)Nc1nc2ccc(O)cc2s1",
"Nc1cccnc1S(=O)(=O)Nc1cccc2cccnc12",
"Nc1cccnc1S(=O)(=O)Nc1cccc2ccncc12",
"CN(c1ccc(NO)cc1)c1nc(=O)c2cccnc2s1",
"Nc1ccncc1S(=O)(=O)Nc1cccc2ccncc12",
"Nc1ccncc1S(=O)(=O)Nc1cccc2cccnc12",
"Nc1ncccc1S(=O)(=O)Nc1cccc2cccnc12",
"Nc1ccc... | [
0.15797901153564453,
0.15600857138633728,
0.15482650697231293,
0.15467305481433868,
0.1538996696472168,
0.15195466578006744,
0.15191207826137543,
0.150589257478714,
0.1505454033613205,
0.1504679024219513,
0.14970587193965912,
0.14955706894397736,
0.14930643141269684,
0.14900895953178406,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,187 | test | COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1 | [M+H]+ | null | null | 301.07537 | 30 | null | null | 683 | 2,427 | 0.099531 | O=C(O)Cn1nnnc1SCc1cccc2ccccc12 | 0.155074 | [
"O=C(O)Cn1nnnc1SCc1cccc2ccccc12",
"Nc1cccnc1S(=O)(=O)Nc1cccc2cccnc12",
"Nc1cccnc1S(=O)(=O)Nc1cccc2ccncc12",
"O=C(NCc1ccccn1)Nc1nc2ccc(O)cc2s1",
"Nc1ccncc1S(=O)(=O)Nc1cccc2cccnc12",
"Nc1ccncc1S(=O)(=O)Nc1cccc2ccncc12",
"CN(c1ccc(NO)cc1)c1nc(=O)c2cccnc2s1",
"Nc1cccnc1S(=O)(=O)Nc1cccc2ncccc12",
"Nc1ncc... | [
0.1550736129283905,
0.15472844243049622,
0.15418152511119843,
0.15408606827259064,
0.15163448452949524,
0.15125781297683716,
0.15112879872322083,
0.15074633061885834,
0.15020900964736938,
0.14974011480808258,
0.1497337520122528,
0.14969950914382935,
0.14935314655303955,
0.1477639079093933,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,188 | test | COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1 | [M+H]+ | null | null | 301.07537 | 60 | null | null | 857 | 2,427 | 0.096033 | Cn1ccsc1=NC(=O)Cn1ncc2ccccc2c1=O | 0.166908 | [
"Cn1ccsc1=NC(=O)Cn1ncc2ccccc2c1=O",
"O=C(Nc1nc2ccccc2s1)c1cc2n(n1)CCCO2",
"Cn1ccsc1=NC(=O)Cn1cnc2ccccc2c1=O",
"O=C(NCCn1cccnc1=O)c1nc2ccccc2s1",
"S=C(NN=Cc1ccc2c(c1)OCO2)Nc1ccccn1",
"O=C(NCCc1ccccn1)c1cnc2sccn2c1=O",
"Cn1nc(CC(=O)Nc2nccs2)c2ccccc2c1=O",
"COc1cccc(-c2n[nH]c(=S)n2N=Cc2ccco2)c1",
"O=C(... | [
0.16690753400325775,
0.16281208395957947,
0.1614198237657547,
0.16118614375591278,
0.15937355160713196,
0.15802666544914246,
0.15731525421142578,
0.155060812830925,
0.15433111786842346,
0.1542227566242218,
0.15420250594615936,
0.15384359657764435,
0.1532420963048935,
0.15252773463726044,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,189 | test | COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1 | [M+H]+ | null | null | 301.07537 | 20 | null | null | 685 | 2,427 | 0.103155 | O=C(O)Cn1nnnc1SCc1cccc2ccccc12 | 0.158272 | [
"O=C(O)Cn1nnnc1SCc1cccc2ccccc12",
"O=C(NCc1ccccn1)Nc1nc2ccc(O)cc2s1",
"Nc1cccnc1S(=O)(=O)Nc1cccc2cccnc12",
"Nc1cccnc1S(=O)(=O)Nc1cccc2ccncc12",
"CN(c1ccc(NO)cc1)c1nc(=O)c2cccnc2s1",
"Nc1ccncc1S(=O)(=O)Nc1cccc2ccncc12",
"Nc1ccncc1S(=O)(=O)Nc1cccc2cccnc12",
"Nc1cccnc1S(=O)(=O)Nc1cccc2ncccc12",
"Nc1ncc... | [
0.15827220678329468,
0.15634474158287048,
0.15524879097938538,
0.1551153063774109,
0.15474066138267517,
0.15242983400821686,
0.15234443545341492,
0.15112926065921783,
0.15108489990234375,
0.15101565420627594,
0.15032704174518585,
0.15008197724819183,
0.14993888139724731,
0.1498889178037643... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,190 | test | O=S(=O)(Nc1ccccn1)c1ccc(-n2cccn2)cc1 | [M+H]+ | null | null | 301.07537 | 20 | null | null | 1,024 | 2,427 | 0.129578 | Cc1cc(C)nc(-n2nc(-c3cccs3)cc2C(=O)O)n1 | 0.197262 | [
"Cc1cc(C)nc(-n2nc(-c3cccs3)cc2C(=O)O)n1",
"Cc1cc(C)nc(-n2cc(C(=O)O)c(-c3ccsc3)n2)n1",
"Cc1cc(C)nc(-n2cc(C(=O)O)c(-c3cccs3)n2)n1",
"Cn1c(=O)c2cn(-c3ccccc3)c(=S)nc2n(C)c1=O",
"Cn1c(=S)c2c(ncn2C(=O)c2ccccc2)n(C)c1=O",
"Cn1c(=O)c2nc(-c3ccccc3)c(=S)[nH]c2n(C)c1=O",
"Cc1cccc(-n2nc(-c3n[nH]c(=S)o3)c(=O)cc2C)c1... | [
0.19726234674453735,
0.19035090506076813,
0.18897777795791626,
0.18833237886428833,
0.18801134824752808,
0.18781445920467377,
0.18723607063293457,
0.18697160482406616,
0.18646091222763062,
0.18644222617149353,
0.18602412939071655,
0.1858242154121399,
0.1847071647644043,
0.18468841910362244... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,191 | test | O=S(=O)(Nc1ccccn1)c1ccc(-n2cccn2)cc1 | [M+H]+ | null | null | 301.07537 | 20 | null | null | 1,062 | 2,427 | 0.126346 | Cc1cc(C)nc(-n2nc(-c3cccs3)cc2C(=O)O)n1 | 0.190209 | [
"Cc1cc(C)nc(-n2nc(-c3cccs3)cc2C(=O)O)n1",
"Cc1cc(C)c(-c2[nH]c(=S)nc3nc[nH]c(=O)c23)c(O)c1",
"Cc1cc(C)nc(-n2cc(C(=O)O)c(-c3ccsc3)n2)n1",
"Cc1cc(C)nc(-n2cc(C(=O)O)c(-c3cccs3)n2)n1",
"CCOC(=O)c1nnc(-n2cc(-c3ccccc3)cn2)s1",
"CSc1nccc(-c2cn[nH]c2-c2ccc(O)c(O)c2)n1",
"CS(=O)(=O)c1ccc(-n2cc(-c3cnccn3)cn2)cc1",... | [
0.19020920991897583,
0.18908925354480743,
0.1886320859193802,
0.18804457783699036,
0.18788225948810577,
0.18764548003673553,
0.18693891167640686,
0.18626651167869568,
0.1862342357635498,
0.18570920825004578,
0.1847878098487854,
0.18415144085884094,
0.18271851539611816,
0.18115872144699097,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,192 | test | O=S(=O)(Nc1ccccn1)c1ccc(-n2cccn2)cc1 | [M+H]+ | null | null | 301.07537 | 30 | null | null | 1,657 | 2,427 | 0.073981 | Cc1nnc(SCc2cc(=O)[nH]c3ccccc23)[nH]c1=O | 0.132155 | [
"Cc1nnc(SCc2cc(=O)[nH]c3ccccc23)[nH]c1=O",
"NS(=O)(=O)c1ccccc1N=Nn1ccc2ccccc21",
"Cc1nnc(SCC(=O)c2c[nH]c3ccccc23)[nH]c1=O",
"COc1ccc2nc(NC(=O)c3ccc(N)cn3)sc2c1",
"Cc1c(O)cc2nc(N)[nH]c(=O)c2c1Sc1ccncc1",
"Cc1nc(C(=O)NCc2n[nH]c(=O)c3ccccc23)cs1",
"Cc1cc(O)cc(C)c1-c1[nH]c(=S)nc2nc[nH]c(=O)c12",
"Cc1n[nH]... | [
0.13215482234954834,
0.1311226338148117,
0.13049696385860443,
0.1267775297164917,
0.1266639232635498,
0.12567618489265442,
0.1253458857536316,
0.1253015697002411,
0.12522420287132263,
0.12490206956863403,
0.1247427761554718,
0.12439841032028198,
0.12438921630382538,
0.12432186305522919,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,193 | test | O=S(=O)(Nc1ccccn1)c1ccc(-n2cccn2)cc1 | [M+H]+ | null | null | 301.07537 | 60 | null | null | 1,155 | 2,427 | 0.065828 | Cn1ccsc1=NC(=O)Cn1ncc2ccccc2c1=O | 0.149549 | [
"Cn1ccsc1=NC(=O)Cn1ncc2ccccc2c1=O",
"O=C(Nc1nc2ccccc2s1)c1cc2n(n1)CCCO2",
"Cn1ccsc1=NC(=O)Cn1cnc2ccccc2c1=O",
"Nc1ccccc1S(=O)(=O)Nc1cnc2ccccc2n1",
"Nc1ccc2c(c1)OCC(=O)N2Cc1cn2ccsc2n1",
"COc1ccccc1C(=O)CSc1nc2ncccn2n1",
"S=C(NN=Cc1ccc2c(c1)OCO2)Nc1ccccn1",
"NC(=O)c1ccccc1NC(=O)Cc1cn2ccsc2n1",
"Nc1ccc... | [
0.1495491862297058,
0.14710548520088196,
0.14538942277431488,
0.14120133221149445,
0.14054888486862183,
0.14027433097362518,
0.13972586393356323,
0.1391647309064865,
0.13907307386398315,
0.13700464367866516,
0.136789008975029,
0.13617666065692902,
0.135835200548172,
0.1344674974679947,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,194 | test | O=S(=O)(Nc1ccccn1)c1ccc(-n2cccn2)cc1 | [M+H]+ | null | null | 301.07537 | 15 | null | null | 1,260 | 2,427 | 0.104168 | Cc1nnc(SCc2cc(=O)[nH]c3ccccc23)[nH]c1=O | 0.189645 | [
"Cc1nnc(SCc2cc(=O)[nH]c3ccccc23)[nH]c1=O",
"CCOC(=O)c1nnc(-n2cc(-c3ccccc3)cn2)s1",
"Cc1cc(C)c(-c2[nH]c(=S)nc3nc[nH]c(=O)c23)c(O)c1",
"NC(=O)Cn1c(-c2cccc3[nH]ccc23)cc(=O)[nH]c1=S",
"CS(=O)(=O)c1cccc(-c2nc(N)nc3cccnc23)c1",
"COC(=O)c1ccc(-n2cc3ncnc(SC)c3n2)cc1",
"NC(=O)c1sc2nc(C3CC3)nc(-c3ccco3)c2c1N",
... | [
0.1896451711654663,
0.1835489720106125,
0.18301793932914734,
0.18015559017658234,
0.17567911744117737,
0.17450490593910217,
0.17163178324699402,
0.17074376344680786,
0.17031553387641907,
0.16939017176628113,
0.16923274099826813,
0.16906724870204926,
0.16901755332946777,
0.16736483573913574... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,195 | test | O=S(=O)(Nc1ccccn1)c1ccc(-n2cccn2)cc1 | [M+H]+ | null | null | 301.07537 | 20 | null | null | 1,365 | 2,427 | 0.090669 | Cc1nnc(SCc2cc(=O)[nH]c3ccccc23)[nH]c1=O | 0.177332 | [
"Cc1nnc(SCc2cc(=O)[nH]c3ccccc23)[nH]c1=O",
"Cc1cc(C)c(-c2[nH]c(=S)nc3nc[nH]c(=O)c23)c(O)c1",
"NC(=O)Cn1c(-c2cccc3[nH]ccc23)cc(=O)[nH]c1=S",
"CCOC(=O)c1nnc(-n2cc(-c3ccccc3)cn2)s1",
"CCc1ccc(O)c(-c2[nH]c(=S)nc3nc[nH]c(=O)c23)c1",
"CS(=O)(=O)c1cccc(-c2nc(N)nc3cccnc23)c1",
"CSc1nccc(-c2cn[nH]c2-c2ccc(O)c(O)... | [
0.17733174562454224,
0.1698383390903473,
0.169027179479599,
0.16567634046077728,
0.16137444972991943,
0.16115202009677887,
0.15974688529968262,
0.15837307274341583,
0.15666449069976807,
0.1560254693031311,
0.155110701918602,
0.1546115130186081,
0.15452176332473755,
0.15410467982292175,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,196 | test | O=S(=O)(Nc1ccccn1)c1ccc(-n2cccn2)cc1 | [M+H]+ | null | null | 301.07537 | 60 | null | null | 1,157 | 2,427 | 0.065474 | Cn1ccsc1=NC(=O)Cn1ncc2ccccc2c1=O | 0.149219 | [
"Cn1ccsc1=NC(=O)Cn1ncc2ccccc2c1=O",
"O=C(Nc1nc2ccccc2s1)c1cc2n(n1)CCCO2",
"Cn1ccsc1=NC(=O)Cn1cnc2ccccc2c1=O",
"Nc1ccccc1S(=O)(=O)Nc1cnc2ccccc2n1",
"Nc1ccc2c(c1)OCC(=O)N2Cc1cn2ccsc2n1",
"COc1ccccc1C(=O)CSc1nc2ncccn2n1",
"S=C(NN=Cc1ccc2c(c1)OCO2)Nc1ccccn1",
"Nc1ccccc1S(=O)(=O)Nc1ncc2ccccc2n1",
"NC(=O)... | [
0.1492188274860382,
0.147002175450325,
0.14506660401821136,
0.1412298083305359,
0.1402275711297989,
0.1401117444038391,
0.13950657844543457,
0.13911020755767822,
0.13908794522285461,
0.13706782460212708,
0.1364590972661972,
0.13603784143924713,
0.13569951057434082,
0.13454511761665344,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,197 | test | O=S(=O)(Nc1ccccn1)c1ccc(-n2cccn2)cc1 | [M+H]+ | null | null | 301.07537 | 20 | null | null | 1,359 | 2,427 | 0.09116 | Cc1nnc(SCc2cc(=O)[nH]c3ccccc23)[nH]c1=O | 0.177704 | [
"Cc1nnc(SCc2cc(=O)[nH]c3ccccc23)[nH]c1=O",
"Cc1cc(C)c(-c2[nH]c(=S)nc3nc[nH]c(=O)c23)c(O)c1",
"NC(=O)Cn1c(-c2cccc3[nH]ccc23)cc(=O)[nH]c1=S",
"CCOC(=O)c1nnc(-n2cc(-c3ccccc3)cn2)s1",
"CCc1ccc(O)c(-c2[nH]c(=S)nc3nc[nH]c(=O)c23)c1",
"CS(=O)(=O)c1cccc(-c2nc(N)nc3cccnc23)c1",
"CSc1nccc(-c2cn[nH]c2-c2ccc(O)c(O)... | [
0.17770351469516754,
0.16968460381031036,
0.16909578442573547,
0.16613340377807617,
0.16143810749053955,
0.16136565804481506,
0.15973499417304993,
0.1584709882736206,
0.1565335988998413,
0.15584370493888855,
0.15501147508621216,
0.15450020134449005,
0.1544114202260971,
0.15424104034900665,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,198 | test | Nc1nc(-c2ccccc2)nn1S(=O)(=O)c1ccccc1 | [M+H]+ | null | null | 301.07537 | 20 | null | null | 1,206 | 2,427 | 0.106416 | O=C(NCCc1ccccn1)c1cnc2sccn2c1=O | 0.167499 | [
"O=C(NCCc1ccccn1)c1cnc2sccn2c1=O",
"O=C(NCCn1cccnc1=O)c1nc2ccccc2s1",
"COc1cccc(-c2n[nH]c(=S)n2N=Cc2ccco2)c1",
"NS(=O)(=O)c1ccccc1N=Nn1ccc2ccccc21",
"Cn1nc(CC(=O)Nc2nccs2)c2ccccc2c1=O",
"O=C(NCCc1nccs1)c1nc2ccccc2[nH]c1=O",
"Cn1ncc(C(N)=S)c1NC(=O)c1cc2ccccc2o1",
"O=C(O)Cn1nnnc1SCc1cccc2ccccc12",
"CO... | [
0.16749872267246246,
0.16708368062973022,
0.16700837016105652,
0.16684357821941376,
0.16512246429920197,
0.1643238663673401,
0.1633952558040619,
0.16216415166854858,
0.1619129329919815,
0.16134941577911377,
0.16106346249580383,
0.16098231077194214,
0.1606581062078476,
0.1605788916349411,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,199 | test | Nc1nc(-c2ccccc2)nn1S(=O)(=O)c1ccccc1 | [M+H]+ | null | null | 301.07537 | 20 | null | null | 1,088 | 2,427 | 0.107542 | O=C(NCCn1cccnc1=O)c1nc2ccccc2s1 | 0.16843 | [
"O=C(NCCn1cccnc1=O)c1nc2ccccc2s1",
"O=C(NCCc1ccccn1)c1cnc2sccn2c1=O",
"Cn1ccsc1=NC(=O)Cn1ncc2ccccc2c1=O",
"COc1cccc(-c2n[nH]c(=S)n2N=Cc2ccco2)c1",
"O=C(NCCc1nccs1)c1nc2ccccc2[nH]c1=O",
"Cn1nc(CC(=O)Nc2nccs2)c2ccccc2c1=O",
"S=C(NN=Cc1ccc2c(c1)OCO2)Nc1ccccn1",
"O=C(NCCn1ncccc1=O)c1nc2ccccc2s1",
"Cn1cc... | [
0.16843047738075256,
0.16557101905345917,
0.16552799940109253,
0.16538561880588531,
0.1651391237974167,
0.16472411155700684,
0.1643558144569397,
0.16335457563400269,
0.16249780356884003,
0.16169345378875732,
0.16151964664459229,
0.16115833818912506,
0.16055549681186676,
0.1603320837020874,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,200 | test | Nc1nc(-c2ccccc2)nn1S(=O)(=O)c1ccccc1 | [M+H]+ | null | null | 301.07537 | 60 | null | null | 1,277 | 2,427 | 0.054337 | O=C(Nc1nc2ccccc2s1)c1cc2n(n1)CCCO2 | 0.153152 | [
"O=C(Nc1nc2ccccc2s1)c1cc2n(n1)CCCO2",
"Cn1ccsc1=NC(=O)Cn1ncc2ccccc2c1=O",
"O=C(NCCn1cccnc1=O)c1nc2ccccc2s1",
"Cn1ccsc1=NC(=O)Cn1cnc2ccccc2c1=O",
"O=C(Nc1nnc2n1CCCS2)c1cc2ccccc2o1",
"O=C(OCCNc1ncccn1)c1cnc2ccsc2c1",
"S=C(NN=Cc1ccc2c(c1)OCO2)Nc1ccccn1",
"O=C(NCCn1ncccc1=O)c1nc2ccccc2s1",
"Nc1ccccc1S(=... | [
0.1531517058610916,
0.15092656016349792,
0.14946681261062622,
0.1484595239162445,
0.14638182520866394,
0.14590813219547272,
0.14527884125709534,
0.14486505091190338,
0.14416974782943726,
0.14305244386196136,
0.1424991488456726,
0.14236482977867126,
0.14078599214553833,
0.1406804472208023,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,201 | test | Nc1nc(-c2ccccc2)nn1S(=O)(=O)c1ccccc1 | [M+H]+ | null | null | 301.07537 | 30 | null | null | 991 | 2,427 | 0.10776 | Cn1ccsc1=NC(=O)Cn1ncc2ccccc2c1=O | 0.165277 | [
"Cn1ccsc1=NC(=O)Cn1ncc2ccccc2c1=O",
"O=C(NCCn1cccnc1=O)c1nc2ccccc2s1",
"O=C(NCCc1ccccn1)c1cnc2sccn2c1=O",
"Cn1ccsc1=NC(=O)Cn1cnc2ccccc2c1=O",
"O=C(NCCn1ncccc1=O)c1nc2ccccc2s1",
"Cn1nc(CC(=O)Nc2nccs2)c2ccccc2c1=O",
"Cn1cc(NC(=O)Nc2nccs2)c2ccccc2c1=O",
"Cc1cccnc1NC(=O)c1cnc2scc(C)n2c1=O",
"Cn1ccsc1=NC... | [
0.16527694463729858,
0.16420292854309082,
0.16261468827724457,
0.1625826507806778,
0.1621052473783493,
0.16102686524391174,
0.15938030183315277,
0.15896610915660858,
0.15883737802505493,
0.15865136682987213,
0.1585121899843216,
0.15820631384849548,
0.1571730077266693,
0.1567491888999939,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,202 | test | Nc1nc(-c2ccccc2)nn1S(=O)(=O)c1ccccc1 | [M+H]+ | null | null | 301.07537 | 20 | null | null | 663 | 2,427 | 0.136404 | Cc1nnc(SCc2cc(=O)[nH]c3ccccc23)[nH]c1=O | 0.186051 | [
"Cc1nnc(SCc2cc(=O)[nH]c3ccccc23)[nH]c1=O",
"O=C(O)c1cccc(NNC(=S)N=Nc2ccccc2)c1",
"Cc1nnc(NC(=O)Cn2cc(C=O)c3ccccc32)s1",
"COc1cccc(Nc2nnc(-c3cccs3)c(=O)[nH]2)c1",
"Cc1ccc(NC(=O)Nc2nnc(-c3ccco3)s2)cc1",
"COc1ccc(Nc2nnc(-c3cccs3)c(=O)[nH]2)cc1",
"NS(=O)(=O)c1ccccc1N=Nn1ccc2ccccc21",
"CCOC(=O)c1nnc(-n2cc(... | [
0.18605074286460876,
0.18333081901073456,
0.18279056251049042,
0.18075819313526154,
0.17898905277252197,
0.1767570972442627,
0.17657102644443512,
0.17478987574577332,
0.17477136850357056,
0.17426496744155884,
0.17389421164989471,
0.1737155020236969,
0.1723518818616867,
0.17109934985637665,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,203 | test | Nc1nc(-c2ccccc2)nn1S(=O)(=O)c1ccccc1 | [M+H]+ | null | null | 301.07537 | 60 | null | null | 1,283 | 2,427 | 0.053893 | O=C(Nc1nc2ccccc2s1)c1cc2n(n1)CCCO2 | 0.152587 | [
"O=C(Nc1nc2ccccc2s1)c1cc2n(n1)CCCO2",
"Cn1ccsc1=NC(=O)Cn1ncc2ccccc2c1=O",
"O=C(NCCn1cccnc1=O)c1nc2ccccc2s1",
"Cn1ccsc1=NC(=O)Cn1cnc2ccccc2c1=O",
"O=C(Nc1nnc2n1CCCS2)c1cc2ccccc2o1",
"O=C(OCCNc1ncccn1)c1cnc2ccsc2c1",
"S=C(NN=Cc1ccc2c(c1)OCO2)Nc1ccccn1",
"O=C(NCCn1ncccc1=O)c1nc2ccccc2s1",
"Nc1ccccc1S(=... | [
0.15258705615997314,
0.15063892304897308,
0.14834634959697723,
0.14822548627853394,
0.14591389894485474,
0.14492754638195038,
0.14476419985294342,
0.14393079280853271,
0.14352284371852875,
0.14244723320007324,
0.14186270534992218,
0.1413547545671463,
0.14049892127513885,
0.1398338079452514... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,204 | test | Nc1nc(-c2ccccc2)nn1S(=O)(=O)c1ccccc1 | [M+H]+ | null | null | 301.07537 | 30 | null | null | 987 | 2,427 | 0.108614 | Cn1ccsc1=NC(=O)Cn1ncc2ccccc2c1=O | 0.16616 | [
"Cn1ccsc1=NC(=O)Cn1ncc2ccccc2c1=O",
"O=C(NCCn1cccnc1=O)c1nc2ccccc2s1",
"Cn1ccsc1=NC(=O)Cn1cnc2ccccc2c1=O",
"O=C(NCCc1ccccn1)c1cnc2sccn2c1=O",
"O=C(NCCn1ncccc1=O)c1nc2ccccc2s1",
"Cn1nc(CC(=O)Nc2nccs2)c2ccccc2c1=O",
"Cn1cc(NC(=O)Nc2nccs2)c2ccccc2c1=O",
"Cc1cccnc1NC(=O)c1cnc2scc(C)n2c1=O",
"Cn1ccsc1=NC... | [
0.166159987449646,
0.164150670170784,
0.163438618183136,
0.16310115158557892,
0.16219265758991241,
0.16197910904884338,
0.160299152135849,
0.159997820854187,
0.1597062647342682,
0.15931817889213562,
0.1590450406074524,
0.15901735424995422,
0.1577695906162262,
0.15654616057872772,
0.15608... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,205 | test | Nc1nc(-c2ccccc2)nn1S(=O)(=O)c1ccccc1 | [M+H]+ | null | null | 301.07537 | 20 | null | null | 659 | 2,427 | 0.136546 | Cc1nnc(SCc2cc(=O)[nH]c3ccccc23)[nH]c1=O | 0.185877 | [
"Cc1nnc(SCc2cc(=O)[nH]c3ccccc23)[nH]c1=O",
"O=C(O)c1cccc(NNC(=S)N=Nc2ccccc2)c1",
"Cc1nnc(NC(=O)Cn2cc(C=O)c3ccccc32)s1",
"COc1cccc(Nc2nnc(-c3cccs3)c(=O)[nH]2)c1",
"Cc1ccc(NC(=O)Nc2nnc(-c3ccco3)s2)cc1",
"NS(=O)(=O)c1ccccc1N=Nn1ccc2ccccc21",
"COc1ccc(Nc2nnc(-c3cccs3)c(=O)[nH]2)cc1",
"Nc1ccc(Cn2nc(-c3cccs... | [
0.18587738275527954,
0.18348945677280426,
0.18284903466701508,
0.18069952726364136,
0.1791347712278366,
0.17667654156684875,
0.17667227983474731,
0.1746339648962021,
0.17441391944885254,
0.17439045011997223,
0.17384926974773407,
0.17360898852348328,
0.17249540984630585,
0.17112715542316437... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,206 | test | Cc1c(S(=O)(=O)Nc2ccccc2-n2ccnn2)cc(C(=O)O)o1 | [M-H]- | null | null | 347.04556 | 20 | null | null | 42 | 272 | 0.078387 | CN1C(=O)COC2=C1C=C(C=C2)C(=O)CSC3=NNC(=O)NC3=O | 0.109079 | [
"CN1C(=O)COC2=C1C=C(C=C2)C(=O)CSC3=NNC(=O)NC3=O",
"COC(=O)C=C1C(=O)NC(=NN=CC2=CC(=C(C=C2)O)C(=O)N)S1",
"C1C2=C(CN1C(=O)C3=C=CSC=N3)NC(=O)C(=C2)ONCC(=O)O",
"CN1C(=O)C(=C(C=N1)OS(=O)(=O)C)C(=O)NC2=CC=C(C=C2)C#N",
"C1=CC(=CC=C1C2=C(N(C=C2)S(=O)(=O)N)C(=O)O)C(=O)NCC#N",
"CC1=CC(=O)NC(=N1)NC(=O)CN2C(=O)C3=CC=C... | [
0.10907861590385437,
0.10637371242046356,
0.10034561902284622,
0.09942784905433655,
0.09925554692745209,
0.09745645523071289,
0.09590354561805725,
0.0953904390335083,
0.09284719079732895,
0.09256976842880249,
0.09251439571380615,
0.091398224234581,
0.09135983884334564,
0.09131821990013123,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,207 | test | Cc1c(S(=O)(=O)Nc2ccccc2-n2ccnn2)cc(C(=O)O)o1 | [M-H]- | null | null | 347.04556 | 20 | null | null | 31 | 272 | 0.086561 | CN1C(=O)COC2=C1C=C(C=C2)C(=O)CSC3=NNC(=O)NC3=O | 0.115401 | [
"CN1C(=O)COC2=C1C=C(C=C2)C(=O)CSC3=NNC(=O)NC3=O",
"C1=CC(=CC=C1C2=C(N(C=C2)S(=O)(=O)N)C(=O)O)C(=O)NCC#N",
"COC(=O)C=C1C(=O)NC(=NN=CC2=CC(=C(C=C2)O)C(=O)N)S1",
"CN1C(=O)C(=C(C=N1)OS(=O)(=O)C)C(=O)NC2=CC=C(C=C2)C#N",
"CC1=CC(=O)NC(=N1)NC(=O)CN2C(=O)C3=CC=CC=C3S2(=O)=O",
"CC1=C(C(=O)N(C(=O)C1N=NC2=CC=C(C=C2)... | [
0.11540055274963379,
0.10719532519578934,
0.1050829291343689,
0.101896733045578,
0.10051676630973816,
0.09914719313383102,
0.09882040321826935,
0.0980847105383873,
0.09743303805589676,
0.0966920554637909,
0.09613676369190216,
0.09572742879390717,
0.09490720927715302,
0.09455844014883041,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,208 | test | Cc1c(S(=O)(=O)Nc2ccccc2-n2ccnn2)cc(C(=O)O)o1 | [M-H]- | null | null | 347.04556 | 60 | null | null | 72 | 272 | 0.028806 | C1C2=C(CN1C(=O)C3=C=CSC=N3)NC(=O)C(=C2)ONCC(=O)O | 0.091969 | [
"C1C2=C(CN1C(=O)C3=C=CSC=N3)NC(=O)C(=C2)ONCC(=O)O",
"C1=COC(=C1)CNC(=O)NC(=O)CN2C(=NOC2=O)C3=CC=CS3",
"CC1=C(C=CC2=C1C=C(C=C2)SOONC3=NNC(=N3)C(=O)O)O",
"C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)NCC(=O)NNC(=O)C2=CC=CS2",
"C1=COC(=C1)CNC(=O)NC(=O)CN2C(=O)OC(=N2)C3=CC=CS3",
"CC1=C(C=CC2=C1C=C(C=C2)SOONC3=NC(=O)NC(=O)... | [
0.0919690951704979,
0.0720982626080513,
0.0660124123096466,
0.06491772085428238,
0.06075526028871536,
0.05888516455888748,
0.0587480254471302,
0.05756586045026779,
0.055980220437049866,
0.05572584271430969,
0.05566734820604324,
0.05494485795497894,
0.05315603315830231,
0.05255323275923729,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,209 | test | Cc1c(S(=O)(=O)Nc2ccccc2-n2ccnn2)cc(C(=O)O)o1 | [M-H]- | null | null | 347.04556 | 30 | null | null | 72 | 272 | 0.056212 | COC(=O)C=C1C(=O)NC(=NN=CC2=CC(=C(C=C2)O)C(=O)N)S1 | 0.095321 | [
"COC(=O)C=C1C(=O)NC(=NN=CC2=CC(=C(C=C2)O)C(=O)N)S1",
"C1=CC(=CC=C1C=NN2C(=O)C(=NNC2=S)CCC(=O)O)C(=O)O",
"C1=COC(=C1)CNC(=O)NC(=O)CN2C(=NOC2=O)C3=CC=CS3",
"C1C2=C(CN1C(=O)C3=C=CSC=N3)NC(=O)C(=C2)ONCC(=O)O",
"CN1C(=O)COC2=C1C=C(C=C2)C(=O)CSC3=NNC(=O)NC3=O",
"CN1C(=O)C(=C(C=N1)OS(=O)(=O)C)C(=O)NC2=CC=C(C=C2)... | [
0.09532080590724945,
0.09531465172767639,
0.0939125344157219,
0.09280870109796524,
0.09252004325389862,
0.08889684081077576,
0.08801530301570892,
0.08518753200769424,
0.08500602096319199,
0.08491624891757965,
0.08422354608774185,
0.08111663162708282,
0.08055035769939423,
0.0797984451055526... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,210 | test | Cc1c(S(=O)(=O)Nc2ccccc2-n2ccnn2)cc(C(=O)O)o1 | [M-H]- | null | null | 347.04556 | 20 | null | null | 20 | 272 | 0.089707 | CN1C(=O)COC2=C1C=C(C=C2)C(=O)CSC3=NNC(=O)NC3=O | 0.114009 | [
"CN1C(=O)COC2=C1C=C(C=C2)C(=O)CSC3=NNC(=O)NC3=O",
"C1=CC(=CC=C1C2=C(N(C=C2)S(=O)(=O)N)C(=O)O)C(=O)NCC#N",
"COC(=O)C1=C(C2=C(C=CC=N2)C(=N1)N3C(=O)C(=O)NCCS3)O",
"CC(=O)C(C(=O)C)SC1=NC(=N)C(=NC(=O)C2=CC=CO2)C(=O)N1",
"CNS(=O)(=O)C1=CC=CC=C1N2C(=O)C=C3C(=C2N)C(=O)NC3=O",
"CC1=C(C=C(C=C1)S(=O)(=O)N)N2C(=O)C=C... | [
0.11400885879993439,
0.10762086510658264,
0.1069742888212204,
0.09875716269016266,
0.09845543652772903,
0.09817904233932495,
0.09775243699550629,
0.09759951382875443,
0.09625840932130814,
0.09496355801820755,
0.0946907326579094,
0.09463529288768768,
0.09400463849306107,
0.09346157312393188... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,211 | test | Cc1c(S(=O)(=O)Nc2ccccc2-n2ccnn2)cc(C(=O)O)o1 | [M+H]+ | null | null | 349.06012 | 20 | null | null | 104 | 272 | 0.053046 | C1C2=C(CN1C(=O)C3=C=CSC=N3)NC(=O)C(=C2)ONCC(=O)O | 0.128619 | [
"C1C2=C(CN1C(=O)C3=C=CSC=N3)NC(=O)C(=C2)ONCC(=O)O",
"CC1=C(C=CC2=C1C=C(C=C2)SOONC3=NNC(=N3)C(=O)O)O",
"CC1=C(C=CC2=C1C=C(C=C2)SOONC3=NC(=O)NC(=O)N3)O",
"CC1=C(C=CC2=C1C=C(C=C2)NOOSC3=NC(=O)NC(=O)N3)O",
"C1=CSC(=C1)C2=NOC(=N2)CCC(=O)NCC3=NOC=C3C(=O)O",
"CC1=NC=C(N1CCOC(=O)C2=CSC(=N2)C3=CC=CO3)[N+](=O)[O-]"... | [
0.1286194622516632,
0.10570450127124786,
0.09388164430856705,
0.09383879601955414,
0.08869077265262604,
0.08369427174329758,
0.08262011408805847,
0.08241961896419525,
0.08171563595533371,
0.08167669177055359,
0.08128733932971954,
0.0805966854095459,
0.07845790684223175,
0.07731714099645615... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,212 | test | Cc1c(S(=O)(=O)Nc2ccccc2-n2ccnn2)cc(C(=O)O)o1 | [M+H]+ | null | null | 349.06012 | 20 | null | null | 108 | 272 | 0.033983 | C1C2=C(CN1C(=O)C3=C=CSC=N3)NC(=O)C(=C2)ONCC(=O)O | 0.109636 | [
"C1C2=C(CN1C(=O)C3=C=CSC=N3)NC(=O)C(=C2)ONCC(=O)O",
"CC1=C(C=CC2=C1C=C(C=C2)SOONC3=NNC(=N3)C(=O)O)O",
"CC1=C(C=CC2=C1C=C(C=C2)SOONC3=NC(=O)NC(=O)N3)O",
"CC1=C(C=CC2=C1C=C(C=C2)NOOSC3=NC(=O)NC(=O)N3)O",
"C1=CSC(=C1)C2=NOC(=N2)CCC(=O)NCC3=NOC=C3C(=O)O",
"CC1=NC=C(N1CCOC(=O)C2=CSC(=N2)C3=CC=CO3)[N+](=O)[O-]"... | [
0.10963593423366547,
0.08770495653152466,
0.07439297437667847,
0.07433408498764038,
0.07299958169460297,
0.07083922624588013,
0.07052387297153473,
0.06912019848823547,
0.06434101611375809,
0.06419085711240768,
0.06410039216279984,
0.06282874196767807,
0.06253249198198318,
0.061783883720636... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,213 | test | Cc1c(S(=O)(=O)Nc2ccccc2-n2ccnn2)cc(C(=O)O)o1 | [M+H]+ | null | null | 349.06012 | 60 | null | null | 100 | 272 | 0.019036 | C1C2=C(CN1C(=O)C3=C=CSC=N3)NC(=O)C(=C2)ONCC(=O)O | 0.096306 | [
"C1C2=C(CN1C(=O)C3=C=CSC=N3)NC(=O)C(=C2)ONCC(=O)O",
"CC1=C(C=CC2=C1C=C(C=C2)SOONC3=NNC(=N3)C(=O)O)O",
"C1=CSC(=C1)C(=O)NCC(=O)NN=CC=CC2=CC=C(O2)[N+](=O)[O-]",
"C1=CC=NC(=C1)SCCNC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]",
"CC1=C(C=CC2=C1C=C(C=C2)SOONC3=NC(=O)NC(=O)N3)O",
"CC1=C(C=CC2=C1C=C(C=C2)NOOSC3=N... | [
0.0963062047958374,
0.06881749629974365,
0.061398230493068695,
0.05751344561576843,
0.05686408653855324,
0.05678344517946243,
0.05527123808860779,
0.05144710838794708,
0.05144697427749634,
0.04930058866739273,
0.0470915287733078,
0.04571456462144852,
0.0452783964574337,
0.04422643035650253... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,214 | test | Cc1c(S(=O)(=O)Nc2ccccc2-n2ccnn2)cc(C(=O)O)o1 | [M+H]+ | null | null | 349.06012 | 30 | null | null | 91 | 272 | 0.015674 | C1C2=C(CN1C(=O)C3=C=CSC=N3)NC(=O)C(=C2)ONCC(=O)O | 0.08705 | [
"C1C2=C(CN1C(=O)C3=C=CSC=N3)NC(=O)C(=C2)ONCC(=O)O",
"CC1=C(C=CC2=C1C=C(C=C2)SOONC3=NNC(=N3)C(=O)O)O",
"C1=CC=NC(=C1)SCCNC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]",
"CC1=C(C=CC2=C1C=C(C=C2)SOONC3=NC(=O)NC(=O)N3)O",
"CC1=C(C=CC2=C1C=C(C=C2)NOOSC3=NC(=O)NC(=O)N3)O",
"C1=CSC(=C1)C(=O)NCC(=O)NN=CC=CC2=CC=C(... | [
0.08705033361911774,
0.0668729841709137,
0.05594134330749512,
0.05366291105747223,
0.05358939990401268,
0.05291607230901718,
0.05053897202014923,
0.04974661022424698,
0.0454181544482708,
0.04531075432896614,
0.04346710443496704,
0.043105870485305786,
0.04186885058879852,
0.0412447452545166... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,215 | test | Cc1c(S(=O)(=O)Nc2ccccc2-n2ccnn2)cc(C(=O)O)o1 | [M+H]+ | null | null | 349.06012 | 20 | null | null | 81 | 272 | 0.0209 | C1C2=C(CN1C(=O)C3=C=CSC=N3)NC(=O)C(=C2)ONCC(=O)O | 0.089729 | [
"C1C2=C(CN1C(=O)C3=C=CSC=N3)NC(=O)C(=C2)ONCC(=O)O",
"CC1=C(C=CC2=C1C=C(C=C2)SOONC3=NNC(=N3)C(=O)O)O",
"C1=CC=NC(=C1)SCCNC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]",
"CC1=C(C=CC2=C1C=C(C=C2)SOONC3=NC(=O)NC(=O)N3)O",
"CC1=C(C=CC2=C1C=C(C=C2)NOOSC3=NC(=O)NC(=O)N3)O",
"C1=CSC(=C1)C2=NOC(=N2)CCC(=O)NCC3=NOC=... | [
0.08972855657339096,
0.06662904471158981,
0.054937031120061874,
0.054022740572690964,
0.05394721031188965,
0.05269817262887955,
0.0525849387049675,
0.0519041046500206,
0.046817466616630554,
0.0463213175535202,
0.04601415991783142,
0.04600903391838074,
0.04599995166063309,
0.043699614703655... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,216 | test | Cc1c(Sc2ccncc2)c2c(cc1)[nH]c(N)nc2=O | [M-H]- | null | null | 283.06591 | 30 | null | null | 1 | 1,994 | 0.10482 | Cc1c(Sc2ccncc2)c2c(cc1)[nH]c(N)nc2=O | 0.10482 | [
"Cc1c(Sc2ccncc2)c2c(cc1)[nH]c(N)nc2=O",
"C1C(CC(=O)C2=C1C3=CC=CC=C3N2)C4=NC(=S)NN4",
"C1=CC=C2C(=C1)C(=CN2)C3=NN=C(O3)SCCCC#N",
"C1=CC2=NC(=CN2C=C1)CN3C=CC=C(C3=O)C(=S)N",
"CC1=CN=C2C=CC3=C(C2=N1)C4=C(S3)C(=O)NCCN4",
"C1CC2=C(C3=CC=CC=C3N2)C(=O)C1C4=NC(=S)NN4",
"CN=CC1=C(C(=C(NC1=S)N)C#N)C2=CC=C(C=C2)O"... | [
0.10481993108987808,
0.07505962252616882,
0.0683019682765007,
0.06481996178627014,
0.061874475330114365,
0.06169109046459198,
0.06146655231714249,
0.060054961591959,
0.05957779288291931,
0.05931476503610611,
0.057781241834163666,
0.05579979345202446,
0.05516502261161804,
0.0550200045108795... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,217 | test | Cc1c(Sc2ccncc2)c2c(cc1)[nH]c(N)nc2=O | [M-H]- | null | null | 283.06591 | 30 | null | null | 1 | 1,994 | 0.100461 | Cc1c(Sc2ccncc2)c2c(cc1)[nH]c(N)nc2=O | 0.100461 | [
"Cc1c(Sc2ccncc2)c2c(cc1)[nH]c(N)nc2=O",
"C1=CC=C2C(=C1)C(=CN2)C3=NN=C(O3)SCCCC#N",
"C1C(CC(=O)C2=C1C3=CC=CC=C3N2)C4=NC(=S)NN4",
"C1=CC2=NC(=CN2C=C1)CN3C=CC=C(C3=O)C(=S)N",
"C1=CC=C2C(=C1)C(=O)N(C(=S)N2CCC#N)CCC#N",
"CN=CC1=C(C(=C(NC1=S)N)C#N)C2=CC=C(C=C2)O",
"CC1=CN=C2C=CC3=C(C2=N1)C4=C(S3)C(=O)NCCN4",
... | [
0.10046093910932541,
0.06713695824146271,
0.06324952840805054,
0.0628853291273117,
0.06105586141347885,
0.05926387384533882,
0.05580445006489754,
0.05536358058452606,
0.055264912545681,
0.05502477288246155,
0.053089626133441925,
0.052676260471343994,
0.05176837742328644,
0.0515595488250255... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,218 | test | Cc1c(Sc2ccncc2)c2c(cc1)[nH]c(N)nc2=O | [M-H]- | null | null | 283.06591 | 20 | null | null | 1 | 1,994 | 0.114049 | Cc1c(Sc2ccncc2)c2c(cc1)[nH]c(N)nc2=O | 0.114049 | [
"Cc1c(Sc2ccncc2)c2c(cc1)[nH]c(N)nc2=O",
"C1=CC=C2C(=C1)C(=CN2)C3=NN=C(O3)SCCCC#N",
"CC1=NN2C(=NC)C(=CC3=CC=CC=C3)C(=O)N=C2S1",
"C1C(CC(=O)C2=C1C3=CC=CC=C3N2)C4=NC(=S)NN4",
"CC(C)C1=C(N=C2C(=CNN2C1=O)C#N)C3=CC=CS3",
"C1=CC=C2C(=C1)C(=O)N(C(=S)N2CCC#N)CCC#N",
"C1=CC2=NC(=CN2C=C1)CN3C=CC=C(C3=O)C(=S)N",
... | [
0.11404919624328613,
0.051126472651958466,
0.04924987256526947,
0.047838956117630005,
0.04244464263319969,
0.041880860924720764,
0.04130944982171059,
0.04032578691840172,
0.03988207131624222,
0.03979139029979706,
0.038524478673934937,
0.037985365837812424,
0.03786928206682205,
0.0377302207... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,219 | test | Cc1c(Sc2ccncc2)c2c(cc1)[nH]c(N)nc2=O | [M-H]- | null | null | 283.06591 | 60 | null | null | 1 | 1,994 | 0.089666 | Cc1c(Sc2ccncc2)c2c(cc1)[nH]c(N)nc2=O | 0.089666 | [
"Cc1c(Sc2ccncc2)c2c(cc1)[nH]c(N)nc2=O",
"C1=CC=C2C(=C1)C(=O)N(C(=S)N2CCC#N)CCC#N",
"C1=CC=C2C(=C1)C(=CN2)C3=NN=C(O3)SCCCC#N",
"C1=CC2=NC(=CN2C=C1)CN3C=CC=C(C3=O)C(=S)N",
"CN=CC1=C(C(=C(NC1=S)N)C#N)C2=CC=C(C=C2)O",
"CSCN1C=NC2=NC=C(N=C2C1=O)C3=CC=CC=C3",
"C1=CC=C2C=C(C=CC2=C1)NC(=S)NNC(=O)CC#N",
"CC(C)... | [
0.08966556191444397,
0.07490755617618561,
0.07219904661178589,
0.06244206428527832,
0.0622793547809124,
0.061105504631996155,
0.0604419931769371,
0.05809536576271057,
0.055705517530441284,
0.0542033389210701,
0.05418149754405022,
0.053570061922073364,
0.05302434042096138,
0.052843190729618... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,220 | test | Cc1c(Sc2ccncc2)c2c(cc1)[nH]c(N)nc2=O | [M-H]- | null | null | 283.06591 | 30 | null | null | 1 | 1,994 | 0.102567 | Cc1c(Sc2ccncc2)c2c(cc1)[nH]c(N)nc2=O | 0.102567 | [
"Cc1c(Sc2ccncc2)c2c(cc1)[nH]c(N)nc2=O",
"C1=CC=C2C(=C1)C(=CN2)C3=NN=C(O3)SCCCC#N",
"C1=CC=C2C(=C1)C(=O)N(C(=S)N2CCC#N)CCC#N",
"C1=CC2=NC(=CN2C=C1)CN3C=CC=C(C3=O)C(=S)N",
"CC1=NN2C(=NC)C(=CC3=CC=CC=C3)C(=O)N=C2S1",
"C1C(CC(=O)C2=C1C3=CC=CC=C3N2)C4=NC(=S)NN4",
"CN=CC1=C(C(=C(NC1=S)N)C#N)C2=CC=C(C=C2)O",
... | [
0.10256744176149368,
0.05942346155643463,
0.05418597161769867,
0.051113855093717575,
0.047774672508239746,
0.047771163284778595,
0.04623476415872574,
0.045933566987514496,
0.045602764934301376,
0.0440930500626564,
0.04245945066213608,
0.04189252108335495,
0.04148676618933678,
0.04122614115... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,221 | test | Cc1c(Sc2ccncc2)c2c(cc1)[nH]c(N)nc2=O | [M+H]+ | null | null | 285.08046 | 20 | null | null | 3 | 1,994 | 0.127513 | C1C(CC(=O)C2=C1C3=CC=CC=C3N2)C4=NC(=S)NN4 | 0.137888 | [
"C1C(CC(=O)C2=C1C3=CC=CC=C3N2)C4=NC(=S)NN4",
"C1CC2=C(C3=CC=CC=C3N2)C(=O)C1C4=NC(=S)NN4",
"Cc1c(Sc2ccncc2)c2c(cc1)[nH]c(N)nc2=O",
"C1C2C(=O)N(C(=S)N2CC3=C1N=CN3)C4=CC=CC=C4",
"C1CN2C1C3=C(N=CN3C4=CC=CC=C4C2=O)C(=S)N",
"C1CN2C(=O)C3=C(N=CN3C4=CC=CC=C4)N=C2SC1",
"C1CN2C(=O)C3=C(N=C(N3)C4=CC=CC=C4)N=C2SC1"... | [
0.13788770139217377,
0.13460388779640198,
0.12751342356204987,
0.12286920845508575,
0.12122760713100433,
0.11619730293750763,
0.11486265063285828,
0.11431679129600525,
0.11009982228279114,
0.10963425785303116,
0.10801521688699722,
0.10760008543729782,
0.1049427017569542,
0.1046146154403686... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,222 | test | Cc1c(Sc2ccncc2)c2c(cc1)[nH]c(N)nc2=O | [M+H]+ | null | null | 285.08046 | 20 | null | null | 1 | 1,994 | 0.137254 | Cc1c(Sc2ccncc2)c2c(cc1)[nH]c(N)nc2=O | 0.137254 | [
"Cc1c(Sc2ccncc2)c2c(cc1)[nH]c(N)nc2=O",
"C1C(CC(=O)C2=C1C3=CC=CC=C3N2)C4=NC(=S)NN4",
"C1CC2=C(C3=CC=CC=C3N2)C(=O)C1C4=NC(=S)NN4",
"C1C2C(=O)N(C(=S)N2CC3=C1N=CN3)C4=CC=CC=C4",
"C1CC2=CC=CC3=C2N(C1)C(=O)C(=C3)C4=NC(=S)NN4",
"C1CN2C1C3=C(N=CN3C4=CC=CC=C4C2=O)C(=S)N",
"C1=CN=CC=C1C(C2C(=O)NC(=S)N2)C3=CC=NC=... | [
0.13725398480892181,
0.11902670562267303,
0.11629484593868256,
0.10810360312461853,
0.10281361639499664,
0.09955228120088577,
0.09606875479221344,
0.09346075356006622,
0.09168997406959534,
0.09156613796949387,
0.0904652401804924,
0.08990895748138428,
0.08863776177167892,
0.0884892791509628... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,223 | test | Cc1c(Sc2ccncc2)c2c(cc1)[nH]c(N)nc2=O | [M+H]+ | null | null | 285.08046 | 60 | null | null | 1 | 1,994 | 0.141192 | Cc1c(Sc2ccncc2)c2c(cc1)[nH]c(N)nc2=O | 0.141192 | [
"Cc1c(Sc2ccncc2)c2c(cc1)[nH]c(N)nc2=O",
"C1C(CC(=O)C2=C1C3=CC=CC=C3N2)C4=NC(=S)NN4",
"C1CC2=C(C3=CC=CC=C3N2)C(=O)C1C4=NC(=S)NN4",
"C1=CC2=NC(=CN2C=C1)CN3C=CC=C(C3=O)C(=S)N",
"CC1=CC(=O)C(=CN1C2=CC=CC=C2)C3=NC(=S)NN3",
"C1=CN=CC=C1C(C2C(=O)NC(=S)N2)C3=CC=NC=C3",
"CC1=NN2C(=NC)C(=CC3=CC=CC=C3)C(=O)N=C2S1"... | [
0.1411924660205841,
0.10633449256420135,
0.10412666946649551,
0.10048867762088776,
0.10038696229457855,
0.09849010407924652,
0.09844815731048584,
0.09776829183101654,
0.09746473282575607,
0.09746374934911728,
0.0958179384469986,
0.09475354105234146,
0.09343329071998596,
0.09313856065273285... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,224 | test | Cc1c(Sc2ccncc2)c2c(cc1)[nH]c(N)nc2=O | [M+H]+ | null | null | 285.08046 | 20 | null | null | 1 | 1,994 | 0.108945 | Cc1c(Sc2ccncc2)c2c(cc1)[nH]c(N)nc2=O | 0.108945 | [
"Cc1c(Sc2ccncc2)c2c(cc1)[nH]c(N)nc2=O",
"C1C2C(=O)N(C(=S)N2CC3=C1N=CN3)C4=CC=CC=C4",
"C1C(CC(=O)C2=C1C3=CC=CC=C3N2)C4=NC(=S)NN4",
"C1CC2=CC=CC3=C2N(C1)C(=O)C(=C3)C4=NC(=S)NN4",
"CC1=CC=C(C=C1)CN2C(=O)C3=NC=CN=C3NC2=S",
"CCN1C(=O)C2=CN=C(N=C2NC1=S)C3=CC=CC=C3",
"CC(C)C1=C(N=C2C(=CNN2C1=O)C#N)C3=CC=CS3",
... | [
0.10894490033388138,
0.04404216632246971,
0.043247416615486145,
0.041841309517621994,
0.041438713669776917,
0.03969886526465416,
0.03824111074209213,
0.03782095015048981,
0.0375063382089138,
0.03738578408956528,
0.03714916855096817,
0.03647182136774063,
0.03502005338668823,
0.0338892601430... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,225 | test | Cc1c(Sc2ccncc2)c2c(cc1)[nH]c(N)nc2=O | [M+H]+ | null | null | 285.08046 | 45 | null | null | 1 | 1,994 | 0.12138 | Cc1c(Sc2ccncc2)c2c(cc1)[nH]c(N)nc2=O | 0.12138 | [
"Cc1c(Sc2ccncc2)c2c(cc1)[nH]c(N)nc2=O",
"C1C(CC(=O)C2=C1C3=CC=CC=C3N2)C4=NC(=S)NN4",
"C1CC2=C(C3=CC=CC=C3N2)C(=O)C1C4=NC(=S)NN4",
"C1C2C(=O)N(C(=S)N2CC3=C1N=CN3)C4=CC=CC=C4",
"C1CC2=CC=CC3=C2N(C1)C(=O)C(=C3)C4=NC(=S)NN4",
"C1CN2C1C3=C(N=CN3C4=CC=CC=C4C2=O)C(=S)N",
"C1=CN=CC=C1C(C2C(=O)NC(=S)N2)C3=CC=NC=... | [
0.12137966603040695,
0.08285164088010788,
0.0803920179605484,
0.07020308822393417,
0.0684182271361351,
0.06546610593795776,
0.06492121517658234,
0.06396549940109253,
0.06278245896100998,
0.0625327080488205,
0.061170000582933426,
0.06047020107507706,
0.06015538424253464,
0.05896231532096863... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,226 | test | Cc1c(Sc2ccncc2)c2c(cc1)[nH]c(N)nc2=O | [M+H]+ | null | null | 285.08046 | 60 | null | null | 1 | 1,994 | 0.141233 | Cc1c(Sc2ccncc2)c2c(cc1)[nH]c(N)nc2=O | 0.141233 | [
"Cc1c(Sc2ccncc2)c2c(cc1)[nH]c(N)nc2=O",
"C1C(CC(=O)C2=C1C3=CC=CC=C3N2)C4=NC(=S)NN4",
"C1CC2=C(C3=CC=CC=C3N2)C(=O)C1C4=NC(=S)NN4",
"C1=CC2=NC(=CN2C=C1)CN3C=CC=C(C3=O)C(=S)N",
"CC1=CC(=O)C(=CN1C2=CC=CC=C2)C3=NC(=S)NN3",
"C1=CN=CC=C1C(C2C(=O)NC(=S)N2)C3=CC=NC=C3",
"CC1=NN2C(=NC)C(=CC3=CC=CC=C3)C(=O)N=C2S1"... | [
0.14123328030109406,
0.10639537870883942,
0.10420437902212143,
0.10054881870746613,
0.1004512757062912,
0.09857019782066345,
0.09850238263607025,
0.09786699712276459,
0.09755824506282806,
0.09754621237516403,
0.09588182717561722,
0.09483544528484344,
0.09350749850273132,
0.0932350531220436... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,227 | test | Cc1c(Sc2ccncc2)c2c(cc1)[nH]c(N)nc2=O | [M+H]+ | null | null | 285.08046 | 20 | null | null | 1 | 1,994 | 0.108967 | Cc1c(Sc2ccncc2)c2c(cc1)[nH]c(N)nc2=O | 0.108967 | [
"Cc1c(Sc2ccncc2)c2c(cc1)[nH]c(N)nc2=O",
"C1C2C(=O)N(C(=S)N2CC3=C1N=CN3)C4=CC=CC=C4",
"C1C(CC(=O)C2=C1C3=CC=CC=C3N2)C4=NC(=S)NN4",
"C1CC2=CC=CC3=C2N(C1)C(=O)C(=C3)C4=NC(=S)NN4",
"CC1=CC=C(C=C1)CN2C(=O)C3=NC=CN=C3NC2=S",
"CCN1C(=O)C2=CN=C(N=C2NC1=S)C3=CC=CC=C3",
"CC(C)C1=C(N=C2C(=CNN2C1=O)C#N)C3=CC=CS3",
... | [
0.10896717011928558,
0.04402352124452591,
0.04324242100119591,
0.0418192483484745,
0.04141821339726448,
0.039687782526016235,
0.0382397398352623,
0.03781668841838837,
0.03749716654419899,
0.03736766055226326,
0.037135910242795944,
0.03645436465740204,
0.03501421585679054,
0.033864311873912... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,228 | test | Cc1c(Sc2ccncc2)c2c(cc1)[nH]c(N)nc2=O | [M+H]+ | null | null | 285.08046 | 45 | null | null | 1 | 1,994 | 0.121374 | Cc1c(Sc2ccncc2)c2c(cc1)[nH]c(N)nc2=O | 0.121374 | [
"Cc1c(Sc2ccncc2)c2c(cc1)[nH]c(N)nc2=O",
"C1C(CC(=O)C2=C1C3=CC=CC=C3N2)C4=NC(=S)NN4",
"C1CC2=C(C3=CC=CC=C3N2)C(=O)C1C4=NC(=S)NN4",
"C1C2C(=O)N(C(=S)N2CC3=C1N=CN3)C4=CC=CC=C4",
"C1CC2=CC=CC3=C2N(C1)C(=O)C(=C3)C4=NC(=S)NN4",
"C1CN2C1C3=C(N=CN3C4=CC=CC=C4C2=O)C(=S)N",
"C1=CN=CC=C1C(C2C(=O)NC(=S)N2)C3=CC=NC=... | [
0.12137363106012344,
0.08281636983156204,
0.08035591244697571,
0.07016156613826752,
0.06837940216064453,
0.06542522460222244,
0.06488670408725739,
0.0639316588640213,
0.06275246292352676,
0.06250995397567749,
0.06115185096859932,
0.06044642627239227,
0.06012452393770218,
0.0589405745267868... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,229 | test | O=c1c2c(nc(Nc3ccccc3)s2)nc2SCCCn21 | [M-H]- | null | null | 315.03798 | 20 | null | null | 2 | 480 | 0.065827 | CN(C)C1=NC=NC2=C1C=C(C=C2)C=C3C(=O)NC(=S)S3 | 0.070622 | [
"CN(C)C1=NC=NC2=C1C=C(C=C2)C=C3C(=O)NC(=S)S3",
"O=c1c2c(nc(Nc3ccccc3)s2)nc2SCCCn21",
"CC1=NN(C(=O)C2=C1SC(=N2)C)C(=S)NC3=CC=CC=C3",
"C1=CC=C(C=C1)C2=NC(N3N2C(N=C3C4=CC=CO4)S)S",
"C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2SC=C3)NC(=S)N",
"CC1=C(C=C(C=C1)N2C=C(N=N2)C=C3C(=O)NC(=S)S3)C",
"C1=CC=C(C=C1)C2=CSC3=C2C(=O)N... | [
0.0706220418214798,
0.06582654267549515,
0.05944059044122696,
0.058171749114990234,
0.04864721745252609,
0.04748483747243881,
0.0465846061706543,
0.04523354023694992,
0.04464508593082428,
0.04242841154336929,
0.04093124717473984,
0.03984067589044571,
0.03790894150733948,
0.0366211570799350... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,230 | test | O=c1c2c(nc(Nc3ccccc3)s2)nc2SCCCn21 | [M-H]- | null | null | 315.03798 | 20 | null | null | 1 | 480 | 0.069266 | O=c1c2c(nc(Nc3ccccc3)s2)nc2SCCCn21 | 0.069266 | [
"O=c1c2c(nc(Nc3ccccc3)s2)nc2SCCCn21",
"CN(C)C1=NC=NC2=C1C=C(C=C2)C=C3C(=O)NC(=S)S3",
"CC1=NN(C(=O)C2=C1SC(=N2)C)C(=S)NC3=CC=CC=C3",
"C1=CC=C(C=C1)C2=NC(N3N2C(N=C3C4=CC=CO4)S)S",
"C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2SC=C3)NC(=S)N",
"C1=CC=C(C=C1)C2=CSC3=C2C(=O)NC(=N3)CSC(=N)N",
"CC1=C(C=C(C=C1)N2C=C(N=N2)C=C3C... | [
0.06926647573709488,
0.06518412381410599,
0.05556796118617058,
0.051787324249744415,
0.04474068433046341,
0.04218639060854912,
0.04184729605913162,
0.041498634964227676,
0.04106855392456055,
0.03876703605055809,
0.03698645532131195,
0.03636080399155617,
0.03320036083459854,
0.0331520736217... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,231 | test | O=c1c2c(nc(Nc3ccccc3)s2)nc2SCCCn21 | [M-H]- | null | null | 315.03798 | 60 | null | null | 1 | 480 | 0.059455 | O=c1c2c(nc(Nc3ccccc3)s2)nc2SCCCn21 | 0.059455 | [
"O=c1c2c(nc(Nc3ccccc3)s2)nc2SCCCn21",
"CN(C)C1=NC=NC2=C1C=C(C=C2)C=C3C(=O)NC(=S)S3",
"CC1=NN(C(=O)C2=C1SC(=N2)C)C(=S)NC3=CC=CC=C3",
"CC1=CC=C(C=C1)C=C(C#N)C(=O)NC2=NC(=NS2)SC",
"CC1=CC=C(C=C1)C=C2C(=N)N3C(=NC2=O)SN=C3SC",
"C1=CC=C(C=C1)C2=NC(N3N2C(N=C3C4=CC=CO4)S)S",
"C1=CC=C(C=C1)C2=CSC3=C2C(=O)NC(=N3)... | [
0.059454627335071564,
0.05853630229830742,
0.054149314761161804,
0.04404368996620178,
0.038428373634815216,
0.037712838500738144,
0.03752319514751434,
0.03554821014404297,
0.033122289925813675,
0.03256050497293472,
0.03136695921421051,
0.031260646879673004,
0.02974097803235054,
0.029455661... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,232 | test | O=c1c2c(nc(Nc3ccccc3)s2)nc2SCCCn21 | [M-H]- | null | null | 315.03798 | 20 | null | null | 1 | 480 | 0.090606 | O=c1c2c(nc(Nc3ccccc3)s2)nc2SCCCn21 | 0.090606 | [
"O=c1c2c(nc(Nc3ccccc3)s2)nc2SCCCn21",
"CC1=NN(C(=O)C2=C1SC(=N2)C)C(=S)NC3=CC=CC=C3",
"CN(C)C1=NC=NC2=C1C=C(C=C2)C=C3C(=O)NC(=S)S3",
"CC1=CC=C(C=C1)C=C2C(=N)N3C(=NC2=O)SN=C3SC",
"C1=CC=C2C(=C1)C=CC=C2CNC(=O)NC3=NNC(=S)S3",
"C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2SC=C3)NC(=S)N",
"CCN1C(=O)C(=CC2=NN(N=C2)C3=CC=CC=C... | [
0.09060591459274292,
0.03383808583021164,
0.03188345953822136,
0.02729080803692341,
0.02034943737089634,
0.01958242803812027,
0.01890934817492962,
0.01885712519288063,
0.018329035490751266,
0.01799679733812809,
0.017771605402231216,
0.017534330487251282,
0.017065733671188354,
0.01646414026... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,233 | test | O=c1c2c(nc(Nc3ccccc3)s2)nc2SCCCn21 | [M-H]- | null | null | 315.03798 | 45 | null | null | 2 | 480 | 0.060745 | CN(C)C1=NC=NC2=C1C=C(C=C2)C=C3C(=O)NC(=S)S3 | 0.065072 | [
"CN(C)C1=NC=NC2=C1C=C(C=C2)C=C3C(=O)NC(=S)S3",
"O=c1c2c(nc(Nc3ccccc3)s2)nc2SCCCn21",
"CC1=NN(C(=O)C2=C1SC(=N2)C)C(=S)NC3=CC=CC=C3",
"C1=CC=C(C=C1)C2=NC(N3N2C(N=C3C4=CC=CO4)S)S",
"C1=CC=C(C=C1)C2=CSC3=C2C(=O)NC(=N3)CSC(=N)N",
"CC1=C(C=C(C=C1)N2C=C(N=N2)C=C3C(=O)NC(=S)S3)C",
"C1=CC=C(C=C1)C2=NC(C(=O)NC3=C... | [
0.06507200002670288,
0.06074504181742668,
0.05531711131334305,
0.0505022257566452,
0.042116910219192505,
0.04163568466901779,
0.04132767394185066,
0.03991498425602913,
0.03902014344930649,
0.035384878516197205,
0.03486625850200653,
0.03405298292636871,
0.032561495900154114,
0.0316121429204... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,234 | test | O=c1c2c(nc(Nc3ccccc3)s2)nc2SCCCn21 | [M+H]+ | null | null | 317.05253 | 20 | null | null | 3 | 480 | 0.065887 | CN(C)C1=NC=NC2=C1C=C(C=C2)C=C3C(=O)NC(=S)S3 | 0.081438 | [
"CN(C)C1=NC=NC2=C1C=C(C=C2)C=C3C(=O)NC(=S)S3",
"CC1=NN(C(=O)C2=C1SC(=N2)C)C(=S)NC3=CC=CC=C3",
"O=c1c2c(nc(Nc3ccccc3)s2)nc2SCCCn21",
"C1=CC=C(C=C1)C2=NC(N3N2C(N=C3C4=CC=CO4)S)S",
"C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2SC=C3)NC(=S)N",
"C1=CC=C(C=C1)C2=CSC3=C2C(=O)NC(=N3)CSC(=N)N",
"CC1=NC(=S)C2=C(N1)N(N=C2SC)C(=O... | [
0.08143796026706696,
0.06926725804805756,
0.06588739156723022,
0.06456289440393448,
0.0628243014216423,
0.05741462484002113,
0.05686899274587631,
0.05541197955608368,
0.052096832543611526,
0.049880415201187134,
0.04941517487168312,
0.04923667758703232,
0.04658016562461853,
0.04651709645986... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,235 | test | O=c1c2c(nc(Nc3ccccc3)s2)nc2SCCCn21 | [M+H]+ | null | null | 317.05253 | 20 | null | null | 2 | 480 | 0.073945 | CN(C)C1=NC=NC2=C1C=C(C=C2)C=C3C(=O)NC(=S)S3 | 0.079086 | [
"CN(C)C1=NC=NC2=C1C=C(C=C2)C=C3C(=O)NC(=S)S3",
"O=c1c2c(nc(Nc3ccccc3)s2)nc2SCCCn21",
"C1=CC=C(C=C1)C2=NC(N3N2C(N=C3C4=CC=CO4)S)S",
"CC1=NN(C(=O)C2=C1SC(=N2)C)C(=S)NC3=CC=CC=C3",
"C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2SC=C3)NC(=S)N",
"CC1=NC(=S)C2=C(N1)N(N=C2SC)C(=O)C3=CC=CC=C3",
"CC1=C(C=C(C=C1)N2C=C(N=N2)C=C3C... | [
0.07908619195222855,
0.07394450902938843,
0.06684765219688416,
0.0653582438826561,
0.06397012621164322,
0.05655262619256973,
0.0557609461247921,
0.05514891445636749,
0.050984859466552734,
0.05071752145886421,
0.0500829815864563,
0.0486375093460083,
0.04830463230609894,
0.04791631922125816,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,236 | test | O=c1c2c(nc(Nc3ccccc3)s2)nc2SCCCn21 | [M+H]+ | null | null | 317.05253 | 60 | null | null | 3 | 480 | 0.072348 | CN(C)C1=NC=NC2=C1C=C(C=C2)C=C3C(=O)NC(=S)S3 | 0.092361 | [
"CN(C)C1=NC=NC2=C1C=C(C=C2)C=C3C(=O)NC(=S)S3",
"CC1=NN(C(=O)C2=C1SC(=N2)C)C(=S)NC3=CC=CC=C3",
"O=c1c2c(nc(Nc3ccccc3)s2)nc2SCCCn21",
"C1=CC=C(C=C1)C2=NC(N3N2C(N=C3C4=CC=CO4)S)S",
"C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2SC=C3)NC(=S)N",
"CC1=C(C=C(C=C1)N2C=C(N=N2)C=C3C(=O)NC(=S)S3)C",
"C1=CC=C(C=C1)C2=CSC3=C2C(=O)N... | [
0.09236086159944534,
0.08237732946872711,
0.07234761863946915,
0.07109852135181427,
0.06862484663724899,
0.06685209274291992,
0.06601995974779129,
0.06501495838165283,
0.062482912093400955,
0.06171456724405289,
0.058273956179618835,
0.05642715096473694,
0.056341055780649185,
0.056079275906... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,237 | test | O=c1c2c(nc(Nc3ccccc3)s2)nc2SCCCn21 | [M+H]+ | null | null | 317.05253 | 20 | null | null | 1 | 480 | 0.084146 | O=c1c2c(nc(Nc3ccccc3)s2)nc2SCCCn21 | 0.084146 | [
"O=c1c2c(nc(Nc3ccccc3)s2)nc2SCCCn21",
"CN(C)C1=NC=NC2=C1C=C(C=C2)C=C3C(=O)NC(=S)S3",
"CC1=NN(C(=O)C2=C1SC(=N2)C)C(=S)NC3=CC=CC=C3",
"C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2SC=C3)NC(=S)N",
"CC1=NC(=S)C2=C(N1)N(N=C2SC)C(=O)C3=CC=CC=C3",
"CC1=CN=C(S1)NC(=O)C2=CNC(=S)N2C3=CC=CC=C3",
"CC1=CC=C(C=C1)C=C2C(=N)N3C(=NC2=... | [
0.08414649963378906,
0.02605268359184265,
0.024660835042595863,
0.02176930196583271,
0.020394399762153625,
0.017400894314050674,
0.01435414794832468,
0.013350636698305607,
0.01283449586480856,
0.012175511568784714,
0.012014501728117466,
0.011594630777835846,
0.011198761872947216,
0.0110499... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,238 | test | O=c1c2c(nc(Nc3ccccc3)s2)nc2SCCCn21 | [M+H]+ | null | null | 317.05253 | 60 | null | null | 3 | 480 | 0.07248 | CN(C)C1=NC=NC2=C1C=C(C=C2)C=C3C(=O)NC(=S)S3 | 0.090301 | [
"CN(C)C1=NC=NC2=C1C=C(C=C2)C=C3C(=O)NC(=S)S3",
"CC1=NN(C(=O)C2=C1SC(=N2)C)C(=S)NC3=CC=CC=C3",
"O=c1c2c(nc(Nc3ccccc3)s2)nc2SCCCn21",
"C1=CC=C(C=C1)C2=NC(N3N2C(N=C3C4=CC=CO4)S)S",
"C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2SC=C3)NC(=S)N",
"CC1=C(C=C(C=C1)N2C=C(N=N2)C=C3C(=O)NC(=S)S3)C",
"C1=CC=C(C=C1)C2=CSC3=C2C(=O)N... | [
0.09030061960220337,
0.0808851346373558,
0.07247980684041977,
0.06871248781681061,
0.06659044325351715,
0.064837746322155,
0.0642998218536377,
0.06379975378513336,
0.060797788202762604,
0.05989180505275726,
0.05648611858487129,
0.054631054401397705,
0.054453589022159576,
0.0542419999837875... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,239 | test | O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2 | [M-H]- | null | null | 315.03798 | 60 | null | null | 4 | 480 | 0.049746 | CN(C)C1=NC=NC2=C1C=C(C=C2)C=C3C(=O)NC(=S)S3 | 0.058197 | [
"CN(C)C1=NC=NC2=C1C=C(C=C2)C=C3C(=O)NC(=S)S3",
"CC1=NN(C(=O)C2=C1SC(=N2)C)C(=S)NC3=CC=CC=C3",
"CC1=CC=C(C=C1)C=C(C#N)C(=O)NC2=NC(=NS2)SC",
"O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2",
"CC1=CC=C(C=C1)C=C2C(=N)N3C(=NC2=O)SN=C3SC",
"COC1=CC2=C(C=C1)C=C(C=C2)C=NN3C(=S)NNC3=S",
"CSC1=C(C(=S)NC(=C1C(=O)NC2=CC=CC=C2)N)... | [
0.0581967830657959,
0.05708135664463043,
0.05192766338586807,
0.049745816737413406,
0.044022928923368454,
0.039058420807123184,
0.0383455753326416,
0.03738134726881981,
0.03561154007911682,
0.03420279175043106,
0.03377971053123474,
0.033695533871650696,
0.03360273316502571,
0.0327535495162... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,240 | test | O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2 | [M-H]- | null | null | 315.03798 | 60 | null | null | 4 | 480 | 0.049062 | CN(C)C1=NC=NC2=C1C=C(C=C2)C=C3C(=O)NC(=S)S3 | 0.066373 | [
"CN(C)C1=NC=NC2=C1C=C(C=C2)C=C3C(=O)NC(=S)S3",
"CC1=NN(C(=O)C2=C1SC(=N2)C)C(=S)NC3=CC=CC=C3",
"C1=CC=C(C=C1)C2=NC(N3N2C(N=C3C4=CC=CO4)S)S",
"O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2",
"C1=CC=C(C=C1)C2=CSC3=C2C(=O)NC(=N3)CSC(=N)N",
"CC1=CC=C(C=C1)C=C(C#N)C(=O)NC2=NC(=NS2)SC",
"CC1=CC=C(C=C1)C=C2C(=N)N3C(=NC2=O)S... | [
0.06637255102396011,
0.058303557336330414,
0.04947162792086601,
0.04906218871474266,
0.04353193938732147,
0.04337063059210777,
0.042427804321050644,
0.04172065854072571,
0.0415150411427021,
0.04139009863138199,
0.03756096959114075,
0.03621305525302887,
0.03462544083595276,
0.03390638530254... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,241 | test | O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2 | [M-H]- | null | null | 315.03798 | 20 | null | null | 43 | 480 | -0.009168 | C1=CC=C(C(=C1)N)SCC(=O)NC2=CC=CC3=NSN=C32 | 0.004867 | [
"C1=CC=C(C(=C1)N)SCC(=O)NC2=CC=CC3=NSN=C32",
"CCSC1=NN=C(S1)NC(=O)C2=CC=NC3=CC=CC=C23",
"C1=CC=C(C=C1)NC2=NN=C(S2)SCC(=O)C3=CC=CN3",
"CCN(C1=NN=C(S1)C2=CN=CC=C2)C(=O)C3=CC=CS3",
"CN(C1=NN=C(S1)C2=CN=CC=C2)C(=O)CC3=CC=CS3",
"CNC(=O)C1=NC=CC(=C1)SC2=CC3=C(C=C2)N=C(S3)N",
"CC(=O)NC1=NC(=CS1)CSC2=NN=CC3=CC=... | [
0.004867095500230789,
0.0027823341079056263,
0.002437974326312542,
0.0013332134112715721,
-0.0005191215313971043,
-0.0015169428661465645,
-0.0018498152494430542,
-0.0027403952553868294,
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-0.00324098183773458,
-0.0035501159727573395,
-0.003755006706342101,
-0.00392909161... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,242 | test | O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2 | [M-H]- | null | null | 315.03798 | 60 | null | null | 4 | 480 | 0.048764 | CN(C)C1=NC=NC2=C1C=C(C=C2)C=C3C(=O)NC(=S)S3 | 0.066556 | [
"CN(C)C1=NC=NC2=C1C=C(C=C2)C=C3C(=O)NC(=S)S3",
"CC1=NN(C(=O)C2=C1SC(=N2)C)C(=S)NC3=CC=CC=C3",
"C1=CC=C(C=C1)C2=NC(N3N2C(N=C3C4=CC=CO4)S)S",
"O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2",
"CC1=CC=C(C=C1)C=C(C#N)C(=O)NC2=NC(=NS2)SC",
"C1=CC=C(C=C1)C2=CSC3=C2C(=O)NC(=N3)CSC(=N)N",
"CC1=CC=C(C=C1)C=C2C(=N)N3C(=NC2=O)S... | [
0.0665561631321907,
0.05910305306315422,
0.0488068088889122,
0.0487644225358963,
0.04540673643350601,
0.04381989687681198,
0.04322151467204094,
0.042142245918512344,
0.0413798913359642,
0.04122253507375717,
0.038056597113609314,
0.036170948296785355,
0.03492619842290878,
0.0345382019877433... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,243 | test | O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2 | [M-H]- | null | null | 315.03798 | 60 | null | null | 4 | 480 | 0.049487 | CN(C)C1=NC=NC2=C1C=C(C=C2)C=C3C(=O)NC(=S)S3 | 0.068671 | [
"CN(C)C1=NC=NC2=C1C=C(C=C2)C=C3C(=O)NC(=S)S3",
"CC1=NN(C(=O)C2=C1SC(=N2)C)C(=S)NC3=CC=CC=C3",
"C1=CC=C(C=C1)C2=NC(N3N2C(N=C3C4=CC=CO4)S)S",
"O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2",
"C1=CC=C(C=C1)C2=CSC3=C2C(=O)NC(=N3)CSC(=N)N",
"CC1=CC=C(C=C1)C=C(C#N)C(=O)NC2=NC(=NS2)SC",
"CC1=C(C=C(C=C1)N2C=C(N=N2)C=C3C(=O)... | [
0.06867101043462753,
0.05993180349469185,
0.052261803299188614,
0.04948696866631508,
0.045493729412555695,
0.04398299753665924,
0.04380258172750473,
0.04369605705142021,
0.04345477744936943,
0.043249085545539856,
0.039642829447984695,
0.03767247125506401,
0.0362095944583416,
0.035341043025... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,244 | test | O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2 | [M+H]+ | null | null | 317.05253 | 20 | null | null | 3 | 480 | 0.048553 | CN(C)C1=NC=NC2=C1C=C(C=C2)C=C3C(=O)NC(=S)S3 | 0.060827 | [
"CN(C)C1=NC=NC2=C1C=C(C=C2)C=C3C(=O)NC(=S)S3",
"CC1=NN(C(=O)C2=C1SC(=N2)C)C(=S)NC3=CC=CC=C3",
"O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2",
"CC1=CC=C(C=C1)C=C(C#N)C(=O)NC2=NC(=NS2)SC",
"CC1=CC=C(C=C1)C=C2C(=N)N3C(=NC2=O)SN=C3SC",
"C1=CC=C(C=C1)C2=CSC3=C2C(=O)NC(=N3)CSC(=N)N",
"C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2SC=C3)... | [
0.06082702428102493,
0.05993509665131569,
0.04855349287390709,
0.04471110552549362,
0.04122474417090416,
0.04106935113668442,
0.03860431909561157,
0.037251733243465424,
0.036554984748363495,
0.03624480217695236,
0.0330805741250515,
0.0320902019739151,
0.03160043805837631,
0.031310066580772... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,245 | test | O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2 | [M+H]+ | null | null | 317.05253 | 20 | null | null | 2 | 480 | 0.065706 | CN(C)C1=NC=NC2=C1C=C(C=C2)C=C3C(=O)NC(=S)S3 | 0.066515 | [
"CN(C)C1=NC=NC2=C1C=C(C=C2)C=C3C(=O)NC(=S)S3",
"O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2",
"CC1=NN(C(=O)C2=C1SC(=N2)C)C(=S)NC3=CC=CC=C3",
"C1=CC=C(C=C1)C2=NC(N3N2C(N=C3C4=CC=CO4)S)S",
"C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2SC=C3)NC(=S)N",
"CC1=NC(=S)C2=C(N1)N(N=C2SC)C(=O)C3=CC=CC=C3",
"C1=CC=C(C=C1)C2=CSC3=C2C(=O)NC(=N... | [
0.06651460379362106,
0.06570584326982498,
0.055526815354824066,
0.05268285423517227,
0.051860541105270386,
0.045313071459531784,
0.04464968293905258,
0.043533340096473694,
0.0402434803545475,
0.04011428356170654,
0.0389430969953537,
0.037659309804439545,
0.03748444467782974,
0.036252275109... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,246 | test | O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2 | [M+H]+ | null | null | 317.05253 | 60 | null | null | 3 | 480 | 0.064053 | CN(C)C1=NC=NC2=C1C=C(C=C2)C=C3C(=O)NC(=S)S3 | 0.080158 | [
"CN(C)C1=NC=NC2=C1C=C(C=C2)C=C3C(=O)NC(=S)S3",
"CC1=NN(C(=O)C2=C1SC(=N2)C)C(=S)NC3=CC=CC=C3",
"O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2",
"C1=CC=C(C=C1)C2=NC(N3N2C(N=C3C4=CC=CO4)S)S",
"C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2SC=C3)NC(=S)N",
"CC1=CC=C(C=C1)C=C2C(=N)N3C(=NC2=O)SN=C3SC",
"C1=CC=C(C=C1)C2=CSC3=C2C(=O)NC(=N3)... | [
0.08015821129083633,
0.07251615822315216,
0.06405305117368698,
0.058227065950632095,
0.05728733912110329,
0.05683324486017227,
0.05583776906132698,
0.05530904233455658,
0.051924191415309906,
0.050677359104156494,
0.04757353290915489,
0.04694119840860367,
0.04571596533060074,
0.045250836759... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
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