sample_idx int64 503k 560k | fold stringclasses 1
value | smiles stringlengths 11 317 | adduct stringclasses 11
values | precursor_type null | ionmode null | precursor_mz float64 115 1.47k | collision_energy float64 15 75 | instrument_type null | spectrum_id null | rank int64 1 31.5k | n_candidates int64 2 31.5k | gt_score float64 -0.36 0.72 | top1_smiles stringlengths 8 317 | top1_score float64 -0.31 0.74 | top_candidates listlengths 2 50 | top_scores listlengths 2 50 | method stringclasses 4
values | display_name stringclasses 4
values | score_semantics stringclasses 1
value | zero_spectrum_embedding int64 0 0 ⌀ | tie_break_rule stringclasses 1
value | n_top_score_ties int64 1 3 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
506,347 | test | CN1CCN(C(=O)[C@@H]2[C@@H](C(=O)O)C2(C)C)CC1 | [M+H]+ | null | null | 241.15467 | 60 | null | null | 4,937 | 8,639 | 0.038669 | COCCN1C2CN(CC2OCC1=O)CC=C | 0.139057 | [
"COCCN1C2CN(CC2OCC1=O)CC=C",
"CNC(=O)OC1CC2(CC(=C)CN2C1)COC",
"C1CC1NC(=O)CN2CCOCC23CCOC3",
"C=C(CNCC1CN2CCCC2CO1)C(=O)O",
"C=CC(=O)NCCCN(CC1CO1)CC2CO2",
"COCC1=CC(N2CC1N(C2)OCC=C)CO",
"C=CCNCC(=O)N1CCC2(CC1)OCCO2",
"CC1(OCC2(CN(C2)C(=O)NCC=C)CO1)C",
"C1CC1N(CCC(=O)O)C(=O)C2CCNCC2",
"C1CC1CN2CC(CC... | [
0.1390572339296341,
0.12239651381969452,
0.11984769999980927,
0.11929842829704285,
0.1162143349647522,
0.11558616161346436,
0.11303570121526718,
0.11173790693283081,
0.11047019064426422,
0.11034107208251953,
0.1101839616894722,
0.11015136539936066,
0.11005103588104248,
0.10997118055820465,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,348 | test | CN1CCN(C(=O)[C@@H]2[C@@H](C(=O)O)C2(C)C)CC1 | [M+H]+ | null | null | 241.15467 | 30 | null | null | 4,956 | 8,639 | 0.050025 | CONC(=O)NC1C2CCOC2C13CCCC3 | 0.140307 | [
"CONC(=O)NC1C2CCOC2C13CCCC3",
"CCCC(CC1=NC(=NO1)CC2CCOC2)O",
"C1CC(C1)(CC(=O)O)NC(=O)CC2CCNC2",
"C1CC(C1)(C(=O)O)NC(=O)CCC2CCNC2",
"C1CCC(C1)(CC(=O)O)NC(=O)CC2CNC2",
"CC(C)CC(CC1=NC(=NO1)C2CCOC2)O",
"CC1CCCN(C1)C(=O)CCN2CCOC2=O",
"CCC1=COC(=N1)N2CCC(C2)OCCOC",
"C1CC2C(C1)OCCN2C(=O)C3CNCCO3",
"C1CC... | [
0.14030671119689941,
0.13072797656059265,
0.13004490733146667,
0.1292942762374878,
0.12925592064857483,
0.12713757157325745,
0.12706290185451508,
0.12623915076255798,
0.1256808191537857,
0.1254841834306717,
0.1252899467945099,
0.12507641315460205,
0.12444797158241272,
0.12427699565887451,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,349 | test | CN1CCN(C(=O)[C@@H]2[C@@H](C(=O)O)C2(C)C)CC1 | [M+H]+ | null | null | 241.15467 | 20 | null | null | 3,981 | 8,639 | 0.024685 | CONC(=O)NC1C2CCOC2C13CCCC3 | 0.126146 | [
"CONC(=O)NC1C2CCOC2C13CCCC3",
"CCOC(=O)ON1CC2CC3CCCN3C2C1",
"C1CC1C2C(CCO2)NC(=O)C3CNCCO3",
"C1CC2C(C1)OCCN2C(=O)C3CNCCO3",
"C1CCC(CC1)NC(=O)OC(=O)C2CCCN2",
"C1CC1N2CCC3(C2)CCN(CC3)OC(=O)O",
"C1CC2(CCC1O2)CN3CCC(C3)NC(=O)O",
"C1CC(C1)(C(=O)O)NC(=O)CCC2CCNC2",
"C1CCC(C1)(C(=O)O)NC(=O)CC2CCCN2",
"C1... | [
0.12614603340625763,
0.11579002439975739,
0.10836637020111084,
0.1058376282453537,
0.10527120530605316,
0.10499946027994156,
0.10472232103347778,
0.1040012538433075,
0.10356702655553818,
0.10319356620311737,
0.10285116732120514,
0.10146556049585342,
0.10141275078058243,
0.09882228821516037... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,350 | test | O=C(O)C1CCCN1C(=O)NC1CCCCC1 | [M+H]+ | null | null | 241.15467 | 20 | null | null | 4,492 | 8,639 | 0.059737 | C1CCC(C1)CC(=O)NNC(=O)C2CCCO2 | 0.155089 | [
"C1CCC(C1)CC(=O)NNC(=O)C2CCCO2",
"C1CCC(CC1)C(=O)NNC(=O)C2CCCO2",
"CN(C(=O)C1CCN(CC1)C(=O)C2CC2)OC",
"CC1CCCN(C1)C(=O)CCN2CCOC2=O",
"C1CC(C1)(CC(=O)O)NC(=O)NCCC2CC2",
"CCC1CC1NC(=O)N2CCC(C2)(C)C(=O)O",
"CCC(CNC(=O)OC)C(=O)N1CC2CC2C1",
"CCONC(=O)C1CCN(CC1)C(=O)C2CC2",
"CN(CCN1CCCC1=O)C(=O)C2CCCO2",
... | [
0.15508902072906494,
0.1523279994726181,
0.14946673810482025,
0.1480516791343689,
0.148045614361763,
0.14767181873321533,
0.14672239124774933,
0.14664003252983093,
0.14662770926952362,
0.146408811211586,
0.14640258252620697,
0.14628013968467712,
0.14611315727233887,
0.1461125612258911,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,351 | test | O=C(O)C1CCCN1C(=O)NC1CCCCC1 | [M+H]+ | null | null | 241.15467 | 20 | null | null | 4,404 | 8,639 | 0.071684 | C1CCC(C1)CC(=O)NNC(=O)C2CCCO2 | 0.154286 | [
"C1CCC(C1)CC(=O)NNC(=O)C2CCCO2",
"C1CCC(CC1)C(=O)NNC(=O)C2CCCO2",
"CC(=NC(=O)OC1CCCC1)N2CCOCC2",
"CN(C(=O)C1CCN(CC1)C(=O)C2CC2)OC",
"CC1CCN(CC1)C(=O)CCN2CCOC2=O",
"CC1CCCN(C1)C(=O)CCN2CCOC2=O",
"C1CCC(C1)NC(=O)N2CCC(C2)CC(=O)O",
"C1CC1CCNC(=O)N2CCC(C2)CC(=O)O",
"C1CCC(CC1)NC(=O)CCN2CCOC2=O",
"CCC(... | [
0.15428601205348969,
0.153334379196167,
0.15104180574417114,
0.14809557795524597,
0.14801332354545593,
0.14800289273262024,
0.14764846861362457,
0.14716757833957672,
0.14699825644493103,
0.14699316024780273,
0.1468128263950348,
0.1466454416513443,
0.1465553641319275,
0.1464897245168686,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,352 | test | O=C(O)C1CCCN1C(=O)NC1CCCCC1 | [M+H]+ | null | null | 241.15467 | 30 | null | null | 4,342 | 8,639 | 0.090515 | CC(=NC(=O)OC1CCCC1)N2CCOCC2 | 0.161649 | [
"CC(=NC(=O)OC1CCCC1)N2CCOCC2",
"CC1CCN(CC1)C(=O)CCN2CCOC2=O",
"CC1CCCN(C1)C(=O)CCN2CCOC2=O",
"C1CCC(C1)CC(=O)NNC(=O)C2CCCO2",
"C1CCC(C1)OCC(=O)NC2CCCNC2=O",
"C1CCCN(CC1)C(=O)CCN2CCOC2=O",
"C1CCC(CC1)C(=O)NNC(=O)C2CCCO2",
"CCC(CNC(=O)OC)C(=O)N1CC2CC2C1",
"C1CCC(CC1)NC(=O)CCN2CCOC2=O",
"C1CC1CCNC(=O... | [
0.16164901852607727,
0.161322683095932,
0.16016535460948944,
0.15906469523906708,
0.1588575690984726,
0.15815511345863342,
0.15762725472450256,
0.15694600343704224,
0.1568332016468048,
0.15527023375034332,
0.15437647700309753,
0.15426510572433472,
0.15406054258346558,
0.1540030539035797,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,353 | test | O=C(O)C1CCCN1C(=O)NC1CCCCC1 | [M+H]+ | null | null | 241.15467 | 60 | null | null | 5,886 | 8,639 | 0.013396 | C1CC(N(C1)NC2CCC(CC2)C(=O)O)C=O | 0.112626 | [
"C1CC(N(C1)NC2CCC(CC2)C(=O)O)C=O",
"C1CCC(C1)CC(C(=O)NC2CC2)NC(=O)O",
"C1CCC(C1)CNC(=O)NC(C2CC2)C(=O)O",
"C1CCC(CC1)NC(=O)N2CCC(C2)C(=O)O",
"C1CCC(C1)NC(=O)CNC(C2CC2)C(=O)O",
"C1CCN(CC1)C(=O)CNC(C2CC2)C(=O)O",
"C1CC1CNC(=O)COC2CCC(=NO)CC2",
"C1CCC(CC1)NC(=O)NC(C2CC2)C(=O)O",
"C1CC1C(C2CC2)NC(=O)NCCC... | [
0.11262594163417816,
0.1107780709862709,
0.1105363667011261,
0.1095152199268341,
0.10853791236877441,
0.10848154127597809,
0.10846373438835144,
0.10801749676465988,
0.10780620574951172,
0.1076531931757927,
0.10726438462734222,
0.1072082370519638,
0.10638938099145889,
0.10630052536725998,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,354 | test | O=C(O)C1CCCN1C(=O)NC1CCCCC1 | [M+H]+ | null | null | 241.15467 | 15 | null | null | 4,286 | 8,639 | 0.077952 | CC1CCCN(C1)C(=O)CCN2CCOC2=O | 0.14646 | [
"CC1CCCN(C1)C(=O)CCN2CCOC2=O",
"CCC(CNC(=O)OC)C(=O)N1CC2CC2C1",
"C1CCCN(CC1)C(=O)CCN2CCOC2=O",
"C1CCC(CC1)NC(=O)CCN2CCOC2=O",
"C1CCC(CC1)NC(=O)OC(=O)C2CCCN2",
"CC1CCN(CC1)C(=O)CCN2CCOC2=O",
"CCCC1(CCCN1)C(=O)N2CC(C2)C(=O)O",
"C1CCC(C1)CC(=O)NNC(=O)C2CCCO2",
"CCCC1(CCCN1)C(=O)NC2(CC2)C(=O)O",
"C1CC... | [
0.14645986258983612,
0.14601214230060577,
0.14589419960975647,
0.14503224194049835,
0.1449413299560547,
0.14492040872573853,
0.14402231574058533,
0.14343221485614777,
0.1430865079164505,
0.14280681312084198,
0.14202415943145752,
0.14189033210277557,
0.14186511933803558,
0.14136308431625366... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,355 | test | O=C(O)C1CCCN1C(=O)NC1CCCCC1 | [M+H]+ | null | null | 241.15467 | 20 | null | null | 4,270 | 8,639 | 0.092906 | CC1CCCN(C1)C(=O)CCN2CCOC2=O | 0.160299 | [
"CC1CCCN(C1)C(=O)CCN2CCOC2=O",
"CC1CCN(CC1)C(=O)CCN2CCOC2=O",
"CC(=NC(=O)OC1CCCC1)N2CCOCC2",
"C1CCCN(CC1)C(=O)CCN2CCOC2=O",
"CCC(CNC(=O)OC)C(=O)N1CC2CC2C1",
"C1CCC(CC1)NC(=O)CCN2CCOC2=O",
"C1CCC(C1)CC(=O)NNC(=O)C2CCCO2",
"C1CCC(C1)OCC(=O)NC2CCCNC2=O",
"C1CC1CCNC(=O)N2CCC(C2)CC(=O)O",
"C1CCC(CC1)C(... | [
0.1602988988161087,
0.16011372208595276,
0.15905863046646118,
0.15881459414958954,
0.15850204229354858,
0.15725278854370117,
0.15627513825893402,
0.15573786199092865,
0.1545911431312561,
0.1539030522108078,
0.15278464555740356,
0.15262660384178162,
0.15239331126213074,
0.1523081511259079,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,356 | test | O=C(O)C1CCCN1C(=O)NC1CCCCC1 | [M+H]+ | null | null | 241.15467 | 60 | null | null | 5,854 | 8,639 | 0.01286 | C1CC(N(C1)NC2CCC(CC2)C(=O)O)C=O | 0.111842 | [
"C1CC(N(C1)NC2CCC(CC2)C(=O)O)C=O",
"C1CCC(C1)CC(C(=O)NC2CC2)NC(=O)O",
"C1CCC(C1)CNC(=O)NC(C2CC2)C(=O)O",
"C1CCC(CC1)NC(=O)N2CCC(C2)C(=O)O",
"C1CCN(CC1)C(=O)CNC(C2CC2)C(=O)O",
"C1CC1CNC(=O)COC2CCC(=NO)CC2",
"C1CCC(C1)NC(=O)CNC(C2CC2)C(=O)O",
"C1CCC(CC1)NC(=O)NC(C2CC2)C(=O)O",
"C1CCC(CC1)(C(=O)N2CCCC2... | [
0.1118418425321579,
0.10957982391119003,
0.10934951156377792,
0.10860179364681244,
0.10760144889354706,
0.10739147663116455,
0.10734871029853821,
0.10709793865680695,
0.10668347030878067,
0.10634668916463852,
0.10633432120084763,
0.10588157922029495,
0.10566210001707077,
0.1054467856884002... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,357 | test | O=C(O)C1CCCN1C(=O)NC1CCCCC1 | [M+H]+ | null | null | 241.15467 | 20 | null | null | 4,256 | 8,639 | 0.092897 | CC1CCCN(C1)C(=O)CCN2CCOC2=O | 0.159918 | [
"CC1CCCN(C1)C(=O)CCN2CCOC2=O",
"CC1CCN(CC1)C(=O)CCN2CCOC2=O",
"CC(=NC(=O)OC1CCCC1)N2CCOCC2",
"C1CCCN(CC1)C(=O)CCN2CCOC2=O",
"CCC(CNC(=O)OC)C(=O)N1CC2CC2C1",
"C1CCC(CC1)NC(=O)CCN2CCOC2=O",
"C1CCC(C1)CC(=O)NNC(=O)C2CCCO2",
"C1CCC(C1)OCC(=O)NC2CCCNC2=O",
"C1CC1CCNC(=O)N2CCC(C2)CC(=O)O",
"C1CCC(CC1)C(... | [
0.15991763770580292,
0.15979596972465515,
0.15880413353443146,
0.15848319232463837,
0.15811367332935333,
0.15695945918560028,
0.15591521561145782,
0.1553431898355484,
0.15423782169818878,
0.15362468361854553,
0.1524631828069687,
0.1521923840045929,
0.15206293761730194,
0.1519697606563568,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,358 | test | C[C@@H](O)CNS(=O)(=O)c1cnc(C(C)(C)C)cc1 | [M-H]- | null | null | 271.11219 | 20 | null | null | 6,241 | 7,018 | 0.015321 | CC.NC1CCN(S(=O)(=O)c2cccc(O)c2)C1 | 0.154094 | [
"CC.NC1CCN(S(=O)(=O)c2cccc(O)c2)C1",
"Cc1oc(C)c(S(=O)(=O)N2CCCCC2)c1CN",
"CS(=O)(=O)N1CCCC(Cn2ccc(CO)c2)C1",
"Cc1oc(C)c(S(=O)(=O)NC2(C)CCC2)c1CN",
"Cc1oc(C)c(S(=O)(=O)NC2CCCC2)c1CN",
"Cc1oc(C)c(S(=O)(=O)NC2CC2(C)C)c1CN",
"Cc1oc(C)c(S(=O)(=O)NC(C)C2CC2)c1CN",
"Cc1oc(C)c(S(=O)(=O)N(C)CC2CC2)c1CN",
"CC... | [
0.15409442782402039,
0.15203826129436493,
0.1515239179134369,
0.15064187347888947,
0.14949965476989746,
0.14835524559020996,
0.14755108952522278,
0.14745253324508667,
0.1472015380859375,
0.14668352901935577,
0.14567725360393524,
0.1454881876707077,
0.14526358246803284,
0.14487212896347046,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,359 | test | C[C@@H](O)CNS(=O)(=O)c1cnc(C(C)(C)C)cc1 | [M-H]- | null | null | 271.11219 | 20 | null | null | 5,333 | 7,018 | -0.019727 | Cc1oc(C)c(S(=O)(=O)N2CCCCC2)c1CN | 0.156047 | [
"Cc1oc(C)c(S(=O)(=O)N2CCCCC2)c1CN",
"Cc1oc(C)c(S(=O)(=O)NC2CCCC2)c1CN",
"Cc1oc(C)c(S(=O)(=O)NC(C)C2CC2)c1CN",
"Cc1oc(C)c(S(=O)(=O)NC2(C)CCC2)c1CN",
"Cc1cc(CC(CO)C2CCS(=O)(=O)C2)n(C)n1",
"Cc1oc(C)c(S(=O)(=O)NC2CC2(C)C)c1CN",
"Cc1oc(C)c(S(=O)(=O)NCCC2CC2)c1CN",
"Cc1oc(C)c(S(=O)(=O)N(C)C2CCC2)c1CN",
"C... | [
0.156046524643898,
0.15442459285259247,
0.1531241089105606,
0.1519806832075119,
0.15156811475753784,
0.15029115974903107,
0.1498473584651947,
0.14964574575424194,
0.14844605326652527,
0.14716637134552002,
0.14500652253627777,
0.14373111724853516,
0.14340311288833618,
0.1431019902229309,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,360 | test | C[C@@H](O)CNS(=O)(=O)c1cnc(C(C)(C)C)cc1 | [M-H]- | null | null | 271.11219 | 60 | null | null | 6,228 | 7,018 | 0.037147 | CC1CN(C(=O)CCN2CCSC2=O)CCC1O | 0.140906 | [
"CC1CN(C(=O)CCN2CCSC2=O)CCC1O",
"CC.NC1CCN(S(=O)(=O)c2cccc(O)c2)C1",
"CCC1CN(C(=O)CCN2CCSC2=O)CCO1",
"CCC1CCN(S(=O)(=O)c2ccc(CNC)o2)C1",
"CC1CCN(C(=O)CCN2CCSC2=O)C1CO",
"NC(=S)C1(C(=O)N2CC(O)C(O)C2)CCCCC1",
"CC1CCN(C(=O)CCN2CCSC2=O)CC1O",
"NC(=S)C1(C(=O)N2CCOC(CO)C2)CCCC1",
"CCN(C1CC1)S(=O)(=O)c1cc(... | [
0.14090639352798462,
0.14089447259902954,
0.13788080215454102,
0.13724586367607117,
0.13695067167282104,
0.13631492853164673,
0.13523396849632263,
0.1345466822385788,
0.13395804166793823,
0.13298822939395905,
0.1327868551015854,
0.13273783028125763,
0.13260257244110107,
0.13227121531963348... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,361 | test | C[C@@H](O)CNS(=O)(=O)c1cnc(C(C)(C)C)cc1 | [M-H]- | null | null | 271.11219 | 20 | null | null | 5,736 | 7,018 | -0.018405 | Cc1oc(C)c(S(=O)(=O)NCCC2CC2)c1CN | 0.133391 | [
"Cc1oc(C)c(S(=O)(=O)NCCC2CC2)c1CN",
"Cc1oc(C)c(S(=O)(=O)NC2CCCC2)c1CN",
"Cc1oc(C)c(S(=O)(=O)NC(C)C2CC2)c1CN",
"Cc1oc(C)c(S(=O)(=O)NC2CC2(C)C)c1CN",
"Cc1oc(C)c(S(=O)(=O)N2CCCCC2)c1CN",
"CCC(O)c1c(C)nn(C2CCS(=O)(=O)C2)c1C",
"Cc1oc(C)c(S(=O)(=O)NC2(C)CCC2)c1CN",
"Cc1oc(C)c(S(=O)(=O)NCC2CCC2)c1CN",
"CC1... | [
0.13339072465896606,
0.13274595141410828,
0.12929238379001617,
0.12863315641880035,
0.12811243534088135,
0.12677979469299316,
0.12673494219779968,
0.12601885199546814,
0.1259937584400177,
0.12493030726909637,
0.12401114404201508,
0.12330200523138046,
0.1227431446313858,
0.12263087928295135... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,362 | test | C[C@@H](O)CNS(=O)(=O)c1cnc(C(C)(C)C)cc1 | [M-H]- | null | null | 271.11219 | 45 | null | null | 6,232 | 7,018 | -0.033629 | Cc1oc(C)c(S(=O)(=O)N2CCCCC2)c1CN | 0.136058 | [
"Cc1oc(C)c(S(=O)(=O)N2CCCCC2)c1CN",
"Cc1oc(C)c(S(=O)(=O)NC2CCCC2)c1CN",
"Cc1oc(C)c(S(=O)(=O)N(C)C2CCC2)c1CN",
"Cc1oc(C)c(S(=O)(=O)NC(C)C2CC2)c1CN",
"Cc1oc(C)c(S(=O)(=O)NC2(C)CCC2)c1CN",
"Cc1oc(C)c(S(=O)(=O)N(C)CC2CC2)c1CN",
"CC.NC1CCN(S(=O)(=O)c2cccc(O)c2)C1",
"CCN1CC2CCN(S(=O)(=O)C3CC3)C(C2)C1=O",
... | [
0.13605758547782898,
0.13372211158275604,
0.13106322288513184,
0.12969054281711578,
0.1292990893125534,
0.1278744637966156,
0.12648269534111023,
0.12616151571273804,
0.1254117488861084,
0.12335534393787384,
0.12295519560575485,
0.12289248406887054,
0.1215219646692276,
0.12048719078302383,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,363 | test | C[C@@H](O)CNS(=O)(=O)c1cnc(C(C)(C)C)cc1 | [M-H]- | null | null | 271.11219 | 60 | null | null | 6,228 | 7,018 | 0.037141 | CC1CN(C(=O)CCN2CCSC2=O)CCC1O | 0.140903 | [
"CC1CN(C(=O)CCN2CCSC2=O)CCC1O",
"CC.NC1CCN(S(=O)(=O)c2cccc(O)c2)C1",
"CCC1CN(C(=O)CCN2CCSC2=O)CCO1",
"CCC1CCN(S(=O)(=O)c2ccc(CNC)o2)C1",
"CC1CCN(C(=O)CCN2CCSC2=O)C1CO",
"NC(=S)C1(C(=O)N2CC(O)C(O)C2)CCCCC1",
"CC1CCN(C(=O)CCN2CCSC2=O)CC1O",
"NC(=S)C1(C(=O)N2CCOC(CO)C2)CCCC1",
"CCN(C1CC1)S(=O)(=O)c1cc(... | [
0.1409028172492981,
0.14089414477348328,
0.13787756860256195,
0.1372447907924652,
0.13694696128368378,
0.13631412386894226,
0.1352301836013794,
0.13454391062259674,
0.1339556872844696,
0.13298530876636505,
0.13278505206108093,
0.13273639976978302,
0.13260063529014587,
0.1322685182094574,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,364 | test | C[C@@H](O)CNS(=O)(=O)c1cnc(C(C)(C)C)cc1 | [M-H]- | null | null | 271.11219 | 20 | null | null | 5,752 | 7,018 | -0.018237 | Cc1oc(C)c(S(=O)(=O)NCCC2CC2)c1CN | 0.133453 | [
"Cc1oc(C)c(S(=O)(=O)NCCC2CC2)c1CN",
"Cc1oc(C)c(S(=O)(=O)NC2CCCC2)c1CN",
"Cc1oc(C)c(S(=O)(=O)NC(C)C2CC2)c1CN",
"Cc1oc(C)c(S(=O)(=O)NC2CC2(C)C)c1CN",
"Cc1oc(C)c(S(=O)(=O)N2CCCCC2)c1CN",
"Cc1oc(C)c(S(=O)(=O)NC2(C)CCC2)c1CN",
"CCC(O)c1c(C)nn(C2CCS(=O)(=O)C2)c1C",
"Cc1oc(C)c(S(=O)(=O)NCC2CCC2)c1CN",
"CC1... | [
0.1334526687860489,
0.13283176720142365,
0.12934520840644836,
0.12867678701877594,
0.12819580733776093,
0.12679731845855713,
0.1265774965286255,
0.12611110508441925,
0.1258462518453598,
0.12489698827266693,
0.12406550347805023,
0.1233648806810379,
0.12261892855167389,
0.12259383499622345,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,365 | test | C[C@@H](O)CNS(=O)(=O)c1cnc(C(C)(C)C)cc1 | [M-H]- | null | null | 271.11219 | 45 | null | null | 6,229 | 7,018 | -0.033689 | Cc1oc(C)c(S(=O)(=O)N2CCCCC2)c1CN | 0.135917 | [
"Cc1oc(C)c(S(=O)(=O)N2CCCCC2)c1CN",
"Cc1oc(C)c(S(=O)(=O)NC2CCCC2)c1CN",
"Cc1oc(C)c(S(=O)(=O)N(C)C2CCC2)c1CN",
"Cc1oc(C)c(S(=O)(=O)NC(C)C2CC2)c1CN",
"Cc1oc(C)c(S(=O)(=O)NC2(C)CCC2)c1CN",
"Cc1oc(C)c(S(=O)(=O)N(C)CC2CC2)c1CN",
"CC.NC1CCN(S(=O)(=O)c2cccc(O)c2)C1",
"CCN1CC2CCN(S(=O)(=O)C3CC3)C(C2)C1=O",
... | [
0.13591717183589935,
0.1335916370153427,
0.13092848658561707,
0.12954771518707275,
0.1291515976190567,
0.12774111330509186,
0.12648504972457886,
0.12603089213371277,
0.12535612285137177,
0.12323997169733047,
0.12282320111989975,
0.12273546308279037,
0.12140777707099915,
0.12043905258178711... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,366 | test | C[C@@H](O)CNS(=O)(=O)c1cnc(C(C)(C)C)cc1 | [M+Cl]- | null | null | 307.08886 | 20 | null | null | 5,249 | 7,018 | -0.01877 | Cc1oc(C)c(S(=O)(=O)N2CCCCC2)c1CN | 0.152918 | [
"Cc1oc(C)c(S(=O)(=O)N2CCCCC2)c1CN",
"Cc1oc(C)c(S(=O)(=O)NC2CCCC2)c1CN",
"Cc1oc(C)c(S(=O)(=O)NC(C)C2CC2)c1CN",
"Cc1oc(C)c(S(=O)(=O)NC2(C)CCC2)c1CN",
"Cc1cc(CC(CO)C2CCS(=O)(=O)C2)n(C)n1",
"Cc1oc(C)c(S(=O)(=O)NC2CC2(C)C)c1CN",
"Cc1oc(C)c(S(=O)(=O)NCCC2CC2)c1CN",
"Cc1oc(C)c(S(=O)(=O)N(C)C2CCC2)c1CN",
"C... | [
0.15291762351989746,
0.15164203941822052,
0.1507171094417572,
0.1494046449661255,
0.14888204634189606,
0.14798834919929504,
0.1473381519317627,
0.14691001176834106,
0.14561572670936584,
0.14448639750480652,
0.14361461997032166,
0.14135003089904785,
0.14127779006958008,
0.14045502245426178,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,367 | test | C[C@@H](O)CNS(=O)(=O)c1cnc(C(C)(C)C)cc1 | [M+Cl]- | null | null | 307.08886 | 20 | null | null | 5,201 | 7,018 | -0.01401 | Cc1oc(C)c(S(=O)(=O)NC2CCCC2)c1CN | 0.125126 | [
"Cc1oc(C)c(S(=O)(=O)NC2CCCC2)c1CN",
"Cc1oc(C)c(S(=O)(=O)NC(C)C2CC2)c1CN",
"Cc1oc(C)c(S(=O)(=O)NCCC2CC2)c1CN",
"Cc1oc(C)c(S(=O)(=O)NC2CC2(C)C)c1CN",
"Cc1oc(C)c(S(=O)(=O)NC2(C)CCC2)c1CN",
"Cc1oc(C)c(S(=O)(=O)N2CCCCC2)c1CN",
"Cc1oc(C)c(S(=O)(=O)N(C)C2CCC2)c1CN",
"CCC(O)c1c(C)nn(C2CCS(=O)(=O)C2)c1C",
"C... | [
0.12512612342834473,
0.12477768212556839,
0.12465693056583405,
0.12315622717142105,
0.1222728043794632,
0.12078128010034561,
0.11872005462646484,
0.11864432692527771,
0.11833082139492035,
0.1182604432106018,
0.11792255938053131,
0.11729257553815842,
0.11694638431072235,
0.1167176365852356,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,368 | test | C[C@@H](O)CNS(=O)(=O)c1cnc(C(C)(C)C)cc1 | [M+Cl]- | null | null | 307.08886 | 60 | null | null | 6,350 | 7,018 | -0.020111 | CC.NC1CCN(S(=O)(=O)c2cccc(O)c2)C1 | 0.111996 | [
"CC.NC1CCN(S(=O)(=O)c2cccc(O)c2)C1",
"NC(=S)C1(C(=O)N2CC(O)C(O)C2)CCCCC1",
"Cc1oc(C)c(S(=O)(=O)NC2CCCC2)c1CN",
"Cc1oc(C)c(S(=O)(=O)NC2(C)CCC2)c1CN",
"Cc1oc(C)c(S(=O)(=O)N(C)CC2CC2)c1CN",
"Cc1oc(C)c(S(=O)(=O)NC(C)C2CC2)c1CN",
"Cc1oc(C)c(S(=O)(=O)N2CCCCC2)c1CN",
"Cc1oc(C)c(S(=O)(=O)N(C)C2CCC2)c1CN",
"... | [
0.11199634522199631,
0.11040375381708145,
0.109012171626091,
0.10774391144514084,
0.10734450817108154,
0.10712512582540512,
0.10688986629247665,
0.10685676336288452,
0.10448047518730164,
0.10410468280315399,
0.10381823033094406,
0.10320846736431122,
0.10320541262626648,
0.10283517092466354... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,369 | test | C[C@@H](O)CNS(=O)(=O)c1cnc(C(C)(C)C)cc1 | [M+Cl]- | null | null | 307.08886 | 15 | null | null | 5,817 | 7,018 | -0.000217 | Cc1ccc(CN2CCC(NS(C)(=O)=O)CC2)o1 | 0.114583 | [
"Cc1ccc(CN2CCC(NS(C)(=O)=O)CC2)o1",
"CSC1(CNC(=O)N2CCCC(C(=O)O)C2)CC1",
"CNCc1cc(S(=O)(=O)NC2CCCC2)c(C)o1",
"Cn1ccc(S(=O)(=O)N2CCCC(C)(O)CC2)c1",
"Cc1oc(C)c(S(=O)(=O)NCCC2CC2)c1CN",
"CSCCC(NC(=O)C1CC2CCC1N2)C(=O)O",
"CC1(C)NC(=O)N(CCSCC2CCCO2)C1=O",
"Cc1oc(C)c(S(=O)(=O)NC2CCCC2)c1CN",
"Cc1cc(S(=O)(=... | [
0.11458306759595871,
0.11432160437107086,
0.11382982134819031,
0.11279426515102386,
0.11249171197414398,
0.11052359640598297,
0.1093159168958664,
0.10873936116695404,
0.10832946747541428,
0.10831481218338013,
0.10829679667949677,
0.10809526592493057,
0.10789177566766739,
0.1071746423840522... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,370 | test | C[C@@H](O)CNS(=O)(=O)c1cnc(C(C)(C)C)cc1 | [M+H]+ | null | null | 273.12674 | 20 | null | null | 5,008 | 7,018 | 0.052471 | CC1CN(C(=O)CCN2CCSC2=O)CCC1O | 0.160211 | [
"CC1CN(C(=O)CCN2CCSC2=O)CCC1O",
"COCCCC1CCCC2=C1C(N)=NS(=O)(=O)C2",
"CC1CCN(C(=O)CCN2CCSC2=O)C1CO",
"CS(=O)(=O)N1CCC(N2CC=C(C3CC3)O2)CC1",
"CN1CCC(N(Cc2ccco2)S(C)(=O)=O)CC1",
"Cc1oc(C)c(S(=O)(=O)N2CCCC2C)c1CN",
"CC1CCN(C(=O)CCN2CCSC2=O)CC1O",
"CC1CN(C(=O)CCN2CCSC2=O)CC(C)O1",
"CNC1=NC2C(OC(COC(C)=O)... | [
0.1602107286453247,
0.15982332825660706,
0.15848559141159058,
0.15791118144989014,
0.1558133363723755,
0.1554964780807495,
0.1553736925125122,
0.1551806926727295,
0.1535016894340515,
0.1534695029258728,
0.15343251824378967,
0.15320748090744019,
0.1530977040529251,
0.15295454859733582,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,371 | test | C[C@@H](O)CNS(=O)(=O)c1cnc(C(C)(C)C)cc1 | [M+H]+ | null | null | 273.12674 | 20 | null | null | 4,432 | 7,018 | 0.039428 | CC1CN(C(=O)CCN2CCSC2=O)CC(C)O1 | 0.170662 | [
"CC1CN(C(=O)CCN2CCSC2=O)CC(C)O1",
"CC1CCN(C(=O)CCN2CCSC2=O)C1CO",
"CC1CN(C(=O)CCN2CCSC2=O)CCC1O",
"CC1CN(C(=O)CCN2CCSC2=O)C(C)CO1",
"CC1CCN(C(=O)CCN2CCSC2=O)CC1O",
"COC.COC(=O)c1c(N)sc2c1CCN(C)C2",
"CC(O)C1CCN(C(=O)CCN2CCSC2=O)C1",
"CC1(O)CCN(C(=O)CCN2CCSC2=O)CC1",
"CC1CCN(C(=O)C2=CCN(S(C)(=O)=O)C2)... | [
0.17066246271133423,
0.1695725917816162,
0.1644507348537445,
0.16384540498256683,
0.16217148303985596,
0.16099143028259277,
0.16084130108356476,
0.15949445962905884,
0.15946170687675476,
0.1576966643333435,
0.15769101679325104,
0.15735697746276855,
0.15720753371715546,
0.15700961649417877,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,372 | test | C[C@@H](O)CNS(=O)(=O)c1cnc(C(C)(C)C)cc1 | [M+H]+ | null | null | 273.12674 | 60 | null | null | 4,773 | 7,018 | 0.050116 | CC1CCN(C(=O)CCN2CCSC2=O)C1CO | 0.176662 | [
"CC1CCN(C(=O)CCN2CCSC2=O)C1CO",
"CC1CN(C(=O)CCN2CCSC2=O)CC(C)O1",
"CC1CN(C(=O)CCN2CCSC2=O)CCC1O",
"CC1CCN(C(=O)CCN2CCSC2=O)CC1O",
"CC1CN(C(=O)CCN2CCSC2=O)C(C)CO1",
"CCC1CN(C(=O)CCN2CCSC2=O)CCO1",
"CC1(O)CCN(C(=O)CCN2CCSC2=O)CC1",
"COC(=O)CC1(CSCCN2CCNC2=O)CC1",
"CC(O)C1CCN(C(=O)CCN2CCSC2=O)C1",
"C... | [
0.1766621172428131,
0.1732410490512848,
0.17307737469673157,
0.17107424139976501,
0.1710723340511322,
0.1700926125049591,
0.1695726215839386,
0.16601131856441498,
0.16283395886421204,
0.16136415302753448,
0.16092482209205627,
0.1597328931093216,
0.15687143802642822,
0.15658985078334808,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,373 | test | C[C@@H](O)CNS(=O)(=O)c1cnc(C(C)(C)C)cc1 | [M+H]+ | null | null | 273.12674 | 20 | null | null | 5,691 | 7,018 | 0.00605 | NC(=S)C1(C(=O)N2CC(O)C(O)C2)CCCCC1 | 0.11032 | [
"NC(=S)C1(C(=O)N2CC(O)C(O)C2)CCCCC1",
"NC(=S)C1(C(=O)N2CCCC(O)C2)CCOCC1",
"CC.NC1CCN(S(=O)(=O)c2cccc(O)c2)C1",
"Cc1oc(C)c(S(=O)(=O)N2CCCC2C)c1CN",
"Cc1oc(C)c(S(=O)(=O)NC2CCCC2)c1CN",
"Cc1oc(C)c(S(=O)(=O)NC(C)C2CC2)c1CN",
"Cc1oc(C)c(S(=O)(=O)NC2CC(C)C2)c1CN",
"Cc1oc(C)c(S(=O)(=O)NC2(C)CCC2)c1CN",
"CC... | [
0.11032040417194366,
0.10847924649715424,
0.1078035905957222,
0.10754754394292831,
0.10688754916191101,
0.10619940608739853,
0.10504552721977234,
0.10353163629770279,
0.10350745171308517,
0.10303671658039093,
0.10280555486679077,
0.10244757682085037,
0.10163472592830658,
0.1013461947441101... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,374 | test | C[C@@H](O)CNS(=O)(=O)c1cnc(C(C)(C)C)cc1 | [M+H]+ | null | null | 273.12674 | 45 | null | null | 4,245 | 7,018 | 0.037902 | CC1CCN(C(=O)CCN2CCSC2=O)C1CO | 0.152364 | [
"CC1CCN(C(=O)CCN2CCSC2=O)C1CO",
"CC1(O)CCN(C(=O)CCN2CCSC2=O)CC1",
"CC1CN(C(=O)CCN2CCSC2=O)CC(C)O1",
"CC1CN(C(=O)CCN2CCSC2=O)C(C)CO1",
"COC(=O)CC1(CSCCN2CCNC2=O)CC1",
"CC1CN(C(=O)CCN2CCSC2=O)CCC1O",
"CC1CCN(C(=O)CCN2CCSC2=O)CC1O",
"CC(C)OCCN(C)c1nc(C2OC(C)O2)cs1",
"CC1(O)CCCN(C(=O)CCN2CCSC2=O)C1",
... | [
0.15236428380012512,
0.149215430021286,
0.14896604418754578,
0.14683690667152405,
0.14601537585258484,
0.1445235311985016,
0.14381644129753113,
0.1421116292476654,
0.1420881599187851,
0.14151719212532043,
0.140258327126503,
0.14016899466514587,
0.1395648717880249,
0.13947199285030365,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,375 | test | C[C@@H](O)CNS(=O)(=O)c1cnc(C(C)(C)C)cc1 | [M+H]+ | null | null | 273.12674 | 60 | null | null | 4,314 | 7,018 | 0.027837 | CC1CN(C(=O)CCN2CCSC2=O)CC(C)O1 | 0.147065 | [
"CC1CN(C(=O)CCN2CCSC2=O)CC(C)O1",
"Cc1cc(S(=O)(=O)N2CCNC(C)C2C)c(C)o1",
"CC1CN(C(=O)CCN2CCSC2=O)C(C)CO1",
"COC(=O)CC1(CSCCN2CCNC2=O)CC1",
"CC1CCN(C(=O)CCN2CCSC2=O)C1CO",
"OCCN(CCO)Cc1csc(C2CCCO2)n1",
"CC1(O)CCN(C(=O)CCN2CCSC2=O)CC1",
"COC(OC)C(C)(O)c1nc2c(s1)CN(C)CC2",
"CC1(O)CCCN(C(=O)CCN2CCSC2=O)C... | [
0.1470646858215332,
0.14640283584594727,
0.14445799589157104,
0.14371442794799805,
0.1431509405374527,
0.14197328686714172,
0.1417517066001892,
0.1382346898317337,
0.1380641907453537,
0.13774242997169495,
0.13680505752563477,
0.13666872680187225,
0.13643726706504822,
0.13595744967460632,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,376 | test | C[C@@H](O)CNS(=O)(=O)c1cnc(C(C)(C)C)cc1 | [M+H]+ | null | null | 273.12674 | 20 | null | null | 4,764 | 7,018 | -0.023042 | Cc1oc(C)c(S(=O)(=O)NC(C)C2CC2)c1CN | 0.107009 | [
"Cc1oc(C)c(S(=O)(=O)NC(C)C2CC2)c1CN",
"NS(=O)(=O)CCCNC(=O)C1C2C3CCC(C3)C12",
"Cc1oc(C)c(S(=O)(=O)NCCC2CC2)c1CN",
"NS(=O)(=O)C1CCCN(C(=O)C2CC3CC3C2)C1",
"CCC1CCN(S(=O)(=O)c2cc(CO)n(C)c2)C1",
"Cc1oc(C)c(S(=O)(=O)NC2CCCC2)c1CN",
"CSC1(CNC(=O)N2CCCC(C(=O)O)C2)CC1",
"Cc1oc(C)c(S(=O)(=O)NC2(C)CCC2)c1CN",
... | [
0.10700878500938416,
0.10676439106464386,
0.10538136214017868,
0.10456469655036926,
0.10390995442867279,
0.10302185267210007,
0.10295002162456512,
0.1025845929980278,
0.10184784233570099,
0.10159541666507721,
0.10121677815914154,
0.10116343945264816,
0.10113494098186493,
0.1009426116943359... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,377 | test | C[C@@H](O)CNS(=O)(=O)c1cnc(C(C)(C)C)cc1 | [M+H]+ | null | null | 273.12674 | 45 | null | null | 3,899 | 7,018 | 0.019257 | Cc1cc(S(=O)(=O)N2CCNC(C)C2C)c(C)o1 | 0.134031 | [
"Cc1cc(S(=O)(=O)N2CCNC(C)C2C)c(C)o1",
"COC(OC)C(C)(O)c1nc2c(s1)CN(C)CC2",
"OCCN(CCO)Cc1csc(C2CCCO2)n1",
"COC(=O)CC1(CSCCN2CCNC2=O)CC1",
"CC1CN(C(=O)CCN2CCSC2=O)CC(C)O1",
"CC(C)OCCN(C)c1nc(C2OC(C)O2)cs1",
"CC1CN(C(=O)CCN2CCSC2=O)C(C)CO1",
"CC1(O)CCN(C(=O)CCN2CCSC2=O)CC1",
"CC1CCN(C(=O)CCN2CCSC2=O)C1C... | [
0.1340309977531433,
0.12897327542304993,
0.12578535079956055,
0.12565386295318604,
0.12478239834308624,
0.1246287003159523,
0.12235262244939804,
0.12227967381477356,
0.1198926568031311,
0.11932002007961273,
0.11881671845912933,
0.11752541363239288,
0.11701658368110657,
0.11685480177402496,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,378 | test | CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1 | [M-H]- | null | null | 271.11219 | 20 | null | null | 3,787 | 7,017 | 0.043546 | COCCCC1CCCC2=C1C(N)=NS(=O)(=O)C2 | 0.152321 | [
"COCCCC1CCCC2=C1C(N)=NS(=O)(=O)C2",
"CC1CCCN(S(=O)(=O)c2cc(CO)n(C)c2)C1",
"CNC1=NC2C(OC(COC(C)=O)C(C)C2C)S1",
"CCC1CCN(S(=O)(=O)c2cc(CO)n(C)c2)C1",
"CC(O)c1cnn(C2CCCC(S(C)(=O)=O)C2)c1",
"CC1CN(S(=O)(=O)c2cc(CO)n(C)c2)CC1C",
"Cc1oc(C)c(S(=O)(=O)N2CCCC2C)c1CN",
"CC1CC(C(=O)N2CCOCC2CO)(C(N)=S)C1",
"CC1... | [
0.15232089161872864,
0.15025779604911804,
0.1470058262348175,
0.14548009634017944,
0.1453060507774353,
0.1450451761484146,
0.14486239850521088,
0.14481669664382935,
0.14446347951889038,
0.1441904753446579,
0.14409595727920532,
0.1437263786792755,
0.14285048842430115,
0.14149799942970276,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,379 | test | CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1 | [M-H]- | null | null | 271.11219 | 20 | null | null | 3,653 | 7,017 | 0.04246 | CC1CCCN(S(=O)(=O)c2cc(CO)n(C)c2)C1 | 0.158193 | [
"CC1CCCN(S(=O)(=O)c2cc(CO)n(C)c2)C1",
"CCC1CCN(S(=O)(=O)c2cc(CO)n(C)c2)C1",
"Cc1ccc(CN2CCC(NS(C)(=O)=O)CC2)o1",
"CC1CCN(C(=O)C2=CCN(S(C)(=O)=O)C2)CC1",
"CN1CCC(N(Cc2ccco2)S(C)(=O)=O)CC1",
"CS(=O)(=O)N1CCCC(Cn2cccc2CO)C1",
"Cc1oc(C)c(S(=O)(=O)NC2CC2(C)C)c1CN",
"Cc1ccc(CN(C)C2(CN)CCS(=O)(=O)C2)o1",
"C... | [
0.15819281339645386,
0.15657103061676025,
0.15458902716636658,
0.15357297658920288,
0.15315258502960205,
0.15242594480514526,
0.1522800177335739,
0.15201210975646973,
0.15162447094917297,
0.15155640244483948,
0.15155375003814697,
0.15150398015975952,
0.15148110687732697,
0.1514343917369842... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,380 | test | CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1 | [M-H]- | null | null | 271.11219 | 60 | null | null | 3,244 | 7,017 | 0.083661 | NS(=O)(=O)c1ccc(NCCCCCCO)cc1 | 0.154863 | [
"NS(=O)(=O)c1ccc(NCCCCCCO)cc1",
"CCc1c(O)n(CCCCCSC)c(=O)[nH]c1=O",
"COCCCCCNc1cc(N)c(C(=O)OC)s1",
"CC1CCCCCN1S(=O)(=O)c1ccc(CN)o1",
"C=CCCNS(=O)(=O)c1ccc(CNCCC)o1",
"CCOC(=O)CCc1csc(NCCCOC)n1",
"C=C(C)CNS(=O)(=O)c1ccc(CNCCC)o1",
"COCCCNS(=O)(=O)Cc1ccc(CN)cc1",
"C=CCN(CC)S(=O)(=O)c1ccc(CNCC)o1",
"C... | [
0.1548629254102707,
0.15161028504371643,
0.15143103897571564,
0.14910757541656494,
0.14868216216564178,
0.14797483384609222,
0.147750586271286,
0.14657822251319885,
0.1455252766609192,
0.14549870789051056,
0.1452086865901947,
0.1449824571609497,
0.1449626386165619,
0.1445964276790619,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,381 | test | CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1 | [M-H]- | null | null | 271.11219 | 20 | null | null | 2,460 | 7,017 | 0.010797 | Cc1oc(C)c(S(=O)(=O)NCCC2CC2)c1CN | 0.128545 | [
"Cc1oc(C)c(S(=O)(=O)NCCC2CC2)c1CN",
"Cc1oc(C)c(S(=O)(=O)NC2CCCC2)c1CN",
"Cc1oc(C)c(S(=O)(=O)NC(C)C2CC2)c1CN",
"Cc1oc(C)c(S(=O)(=O)NC2CC2(C)C)c1CN",
"Cc1oc(C)c(S(=O)(=O)N2CCCCC2)c1CN",
"Cc1oc(C)c(S(=O)(=O)NC2(C)CCC2)c1CN",
"Cc1oc(C)c(S(=O)(=O)NCC2CCC2)c1CN",
"Cc1ccc(CN2CCC(NS(C)(=O)=O)CC2)o1",
"CCC(O... | [
0.12854540348052979,
0.1275346875190735,
0.12426762282848358,
0.12376129627227783,
0.12240307033061981,
0.12173984199762344,
0.12136626243591309,
0.11952260136604309,
0.11938899010419846,
0.11853046715259552,
0.11810050904750824,
0.11809747666120529,
0.11784548312425613,
0.1156275570392608... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,382 | test | CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1 | [M-H]- | null | null | 271.11219 | 45 | null | null | 3,658 | 7,017 | 0.063868 | CC.NC1CCN(S(=O)(=O)c2cccc(O)c2)C1 | 0.12402 | [
"CC.NC1CCN(S(=O)(=O)c2cccc(O)c2)C1",
"CCNCC1CCN(S(=O)(=O)c2ccco2)CC1",
"CNCCC1CCN(S(=O)(=O)c2ccco2)CC1",
"NS(=O)(=O)c1ccc(CNCCC2CCCC2)o1",
"CC1CN(C(=O)CCN2CCSC2=O)CCC1O",
"CCC1CN(C(=O)CCN2CCSC2=O)CCO1",
"CC1CCCC1CNS(=O)(=O)c1ccc(CN)o1",
"CCCN(C1CC1)S(=O)(=O)c1ccc(CNC)o1",
"CCN(C1CC1)S(=O)(=O)c1cc(CN... | [
0.12401962280273438,
0.12006452679634094,
0.11622339487075806,
0.11549873650074005,
0.11531830579042435,
0.11457973718643188,
0.11399941146373749,
0.11271895468235016,
0.1125897467136383,
0.11238301545381546,
0.11150084435939789,
0.11148586124181747,
0.11098577827215195,
0.1105810254812240... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,383 | test | CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1 | [M-H2O]+ | null | null | 254.10835 | 30 | null | null | 6,400 | 7,017 | 0.0553 | CC1CN(C(=O)CCN2CCSC2=O)CCC1O | 0.169918 | [
"CC1CN(C(=O)CCN2CCSC2=O)CCC1O",
"CCC1CN(C(=O)CCN2CCSC2=O)CCO1",
"CC1CCN(C(=O)CCN2CCSC2=O)CC1O",
"CC1CCN(C(=O)CCN2CCSC2=O)C1CO",
"CN(CC1CC(O)C1)C(=O)CCN1CCSC1=O",
"CC1(O)CCN(C(=O)CCN2CCSC2=O)CC1",
"CCN(CC1CCOC1)C(=O)CN1CCSC1=O",
"CN(CC1(O)CCCC1)C(=O)CN1CSCC1=O",
"CCNCC1CCN(S(=O)(=O)c2ccco2)CC1",
"C... | [
0.16991811990737915,
0.16964858770370483,
0.16661950945854187,
0.16401037573814392,
0.16299419105052948,
0.15510854125022888,
0.15496617555618286,
0.15332278609275818,
0.15322840213775635,
0.1499994546175003,
0.14990949630737305,
0.14987996220588684,
0.14921723306179047,
0.1464866101741790... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,384 | test | CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1 | [M-H2O]+ | null | null | 254.10835 | 30 | null | null | 6,695 | 7,017 | 0.032472 | CCC1CN(C(=O)CCN2CCSC2=O)CCO1 | 0.155013 | [
"CCC1CN(C(=O)CCN2CCSC2=O)CCO1",
"CC1CN(C(=O)CCN2CCSC2=O)CCC1O",
"CC1CCN(C(=O)CCN2CCSC2=O)CC1O",
"OCCN(CCO)Cc1csc(C2CCCO2)n1",
"CC1CCN(C(=O)CCN2CCSC2=O)C1CO",
"CN(CC1CC(O)C1)C(=O)CCN1CCSC1=O",
"CC1(O)CCN(C(=O)CCN2CCSC2=O)CC1",
"CCN(CC1CCOC1)C(=O)CN1CCSC1=O",
"Cc1occc1CN(C)S(=O)(=O)C1CCCNC1",
"CNCC1... | [
0.1550132930278778,
0.15268608927726746,
0.15011096000671387,
0.1478777974843979,
0.1477922797203064,
0.1470787525177002,
0.14646753668785095,
0.14396223425865173,
0.14000684022903442,
0.139735609292984,
0.13937360048294067,
0.13915061950683594,
0.1390276402235031,
0.13890254497528076,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,385 | test | CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1 | [M-H2O]+ | null | null | 254.10835 | 60 | null | null | 3,117 | 7,017 | 0.062061 | CC.NC1CCN(S(=O)(=O)c2cccc(O)c2)C1 | 0.146547 | [
"CC.NC1CCN(S(=O)(=O)c2cccc(O)c2)C1",
"CC1CC(C(=O)NCC2COCCO2)(C(N)=S)C1",
"CC1CN(C(=O)CCN2CCSC2=O)CCC1O",
"CC1CC(C(=O)N2CCOCC2CO)(C(N)=S)C1",
"COC1(CC(=O)N2CCOC(C(N)=S)C2)CCC1",
"CCC1CN(C(=O)CCN2CCSC2=O)CCO1",
"CC1CCN(C(=O)CCN2CCSC2=O)CC1O",
"CC1CCN(C(=O)CCN2CCSC2=O)C1CO",
"CC1CC(C(=O)N2CCOC(CO)C2)(C... | [
0.14654695987701416,
0.13198864459991455,
0.13179826736450195,
0.13016647100448608,
0.1300181746482849,
0.12966498732566833,
0.12838031351566315,
0.12719695270061493,
0.12661828100681305,
0.12614700198173523,
0.12491440773010254,
0.12447728961706161,
0.12399362027645111,
0.1235856711864471... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,386 | test | CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1 | [M-H2O]+ | null | null | 254.10835 | 20 | null | null | 6,689 | 7,017 | 0.031396 | OCCN(CCO)Cc1csc(C2CCCO2)n1 | 0.130797 | [
"OCCN(CCO)Cc1csc(C2CCCO2)n1",
"CN(CC1CC(O)C1)C(=O)CCN1CCSC1=O",
"CCC1CN(C(=O)CCN2CCSC2=O)CCO1",
"CC1(O)CCN(C(=O)CCN2CCSC2=O)CC1",
"CC1CN(C(=O)CCN2CCSC2=O)CCC1O",
"CNCCC1CCN(S(=O)(=O)c2ccco2)CC1",
"O=C(O)CCN(C(=O)NCC1CCSC1)C1CC1",
"CC1CCN(C(=O)CCN2CCSC2=O)CC1O",
"O=C(O)CCN(C(=O)NCC1CCCS1)C1CC1",
"N... | [
0.13079707324504852,
0.12759843468666077,
0.1262759268283844,
0.12458662688732147,
0.12330485880374908,
0.12303203344345093,
0.12206528335809708,
0.12180542200803757,
0.12163370102643967,
0.12058992683887482,
0.11870955675840378,
0.11868178099393845,
0.1185273602604866,
0.11797522008419037... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,387 | test | CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1 | [M-H2O]+ | null | null | 254.10835 | 30 | null | null | 6,652 | 7,017 | 0.030885 | CCC1CN(C(=O)CCN2CCSC2=O)CCO1 | 0.15118 | [
"CCC1CN(C(=O)CCN2CCSC2=O)CCO1",
"CC1CN(C(=O)CCN2CCSC2=O)CCC1O",
"CC1CCN(C(=O)CCN2CCSC2=O)CC1O",
"CC1CCN(C(=O)CCN2CCSC2=O)C1CO",
"OCCN(CCO)Cc1csc(C2CCCO2)n1",
"CN(CC1CC(O)C1)C(=O)CCN1CCSC1=O",
"CC1(O)CCN(C(=O)CCN2CCSC2=O)CC1",
"CCN(CC1CCOC1)C(=O)CN1CCSC1=O",
"Cc1occc1CN(C)S(=O)(=O)C1CCCNC1",
"CNCCC... | [
0.1511804163455963,
0.1484757959842682,
0.14589808881282806,
0.14359453320503235,
0.1426403969526291,
0.14262166619300842,
0.1423688381910324,
0.14031550288200378,
0.13755156099796295,
0.136421799659729,
0.13619717955589294,
0.13606783747673035,
0.13604629039764404,
0.13526752591133118,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,388 | test | CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1 | [M+H-H2O]+ | null | null | 255.11618 | 20 | null | null | 6,005 | 7,017 | 0.043065 | CC1CN(C(=O)CCN2CCSC2=O)CCC1O | 0.158732 | [
"CC1CN(C(=O)CCN2CCSC2=O)CCC1O",
"CCC1CN(C(=O)CCN2CCSC2=O)CCO1",
"CC1CCN(C(=O)CCN2CCSC2=O)C1CO",
"CC1CCN(C(=O)CCN2CCSC2=O)CC1O",
"CC1(O)CCN(C(=O)CCN2CCSC2=O)CC1",
"CN(CC1CC(O)C1)C(=O)CCN1CCSC1=O",
"CC1CN(C(=O)CCN2CCSC2=O)C(C)CO1",
"CNCC1CCN(S(=O)(=O)c2cc(C)oc2C)C1",
"COC1C=CC(=NCCNS(=O)(=O)C2CC2)CC1"... | [
0.15873241424560547,
0.15794125199317932,
0.1571781039237976,
0.15631012618541718,
0.14912423491477966,
0.1466878354549408,
0.1437138319015503,
0.14188741147518158,
0.14052176475524902,
0.14022216200828552,
0.13827680051326752,
0.1375855654478073,
0.13695107400417328,
0.1364073008298874,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,389 | test | CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1 | [M+H-H2O]+ | null | null | 255.11618 | 20 | null | null | 6,390 | 7,017 | 0.031341 | CCC1CN(C(=O)CCN2CCSC2=O)CCO1 | 0.135532 | [
"CCC1CN(C(=O)CCN2CCSC2=O)CCO1",
"CC1CN(C(=O)CCN2CCSC2=O)CCC1O",
"CC1CCN(C(=O)CCN2CCSC2=O)C1CO",
"CC1CCN(C(=O)CCN2CCSC2=O)CC1O",
"CC1(O)CCN(C(=O)CCN2CCSC2=O)CC1",
"CN(CC1CC(O)C1)C(=O)CCN1CCSC1=O",
"OCCN(CCO)Cc1csc(C2CCCO2)n1",
"CNCC1CCN(S(=O)(=O)c2cc(C)oc2C)C1",
"CNC1CCN(S(=O)(=O)c2cc(C)oc2C)CC1",
... | [
0.135531947016716,
0.13485360145568848,
0.13396011292934418,
0.13304011523723602,
0.13240459561347961,
0.12705907225608826,
0.12341304868459702,
0.12307214736938477,
0.11973977088928223,
0.1196315661072731,
0.11959926784038544,
0.1195184588432312,
0.11930355429649353,
0.11878685653209686,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,390 | test | CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1 | [M+H-H2O]+ | null | null | 255.11618 | 60 | null | null | 4,146 | 7,017 | 0.035177 | CC1CCN(C(=O)CCN2CCSC2=O)C1CO | 0.139245 | [
"CC1CCN(C(=O)CCN2CCSC2=O)C1CO",
"CC1CN(C(=O)CCN2CCSC2=O)CCC1O",
"CCC1CN(C(=O)CCN2CCSC2=O)CCO1",
"CC1CCN(C(=O)CCN2CCSC2=O)CC1O",
"CC1(O)CCN(C(=O)CCN2CCSC2=O)CC1",
"CC1SCCN(C(=O)N(CC(=O)O)C2CC2)C1C",
"COC1C=CC(=NCCNS(=O)(=O)C2CC2)CC1",
"CC1CN(C(=O)CCN2CCSC2=O)C(C)CO1",
"CC1CN(C(=O)CCN2CCSC2=O)CC(C)O1"... | [
0.13924464583396912,
0.13738079369068146,
0.13661791384220123,
0.1355469524860382,
0.1296209990978241,
0.1261148750782013,
0.12575963139533997,
0.12523381412029266,
0.12437346577644348,
0.12341886758804321,
0.12255920469760895,
0.12218981981277466,
0.12092052400112152,
0.12083311378955841,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,391 | test | CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1 | [M+H-H2O]+ | null | null | 255.11618 | 30 | null | null | 5,998 | 7,017 | 0.021807 | CC1CCN(C(=O)CCN2CCSC2=O)C1CO | 0.136807 | [
"CC1CCN(C(=O)CCN2CCSC2=O)C1CO",
"CC1CN(C(=O)CCN2CCSC2=O)CCC1O",
"CCC1CN(C(=O)CCN2CCSC2=O)CCO1",
"CC1CCN(C(=O)CCN2CCSC2=O)CC1O",
"CC1(O)CCN(C(=O)CCN2CCSC2=O)CC1",
"CC1CN(C(=O)CCN2CCSC2=O)C(C)CO1",
"CNCC1CCN(S(=O)(=O)c2cc(C)oc2C)C1",
"CC1CN(C(=O)CCN2CCSC2=O)CC(C)O1",
"CC1(O)CCCN(C(=O)CCN2CCSC2=O)C1",
... | [
0.1368073970079422,
0.13643741607666016,
0.13638293743133545,
0.13471584022045135,
0.13219653069972992,
0.12742997705936432,
0.12567217648029327,
0.12444522231817245,
0.12239882349967957,
0.12206575274467468,
0.12166771292686462,
0.12155979871749878,
0.12153279781341553,
0.1209312230348587... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,392 | test | CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1 | [M+H-H2O]+ | null | null | 255.11618 | 20 | null | null | 6,675 | 7,017 | 0.030588 | OCCN(CCO)Cc1csc(C2CCCO2)n1 | 0.133551 | [
"OCCN(CCO)Cc1csc(C2CCCO2)n1",
"CCC1CN(C(=O)CCN2CCSC2=O)CCO1",
"CC1(O)CCN(C(=O)CCN2CCSC2=O)CC1",
"CN(CC1CC(O)C1)C(=O)CCN1CCSC1=O",
"CC1CN(C(=O)CCN2CCSC2=O)CCC1O",
"CC1CCN(C(=O)CCN2CCSC2=O)CC1O",
"NC(=S)C1CN(C(=O)CCC2CCCO2)CCO1",
"CNCCC1CCN(S(=O)(=O)c2ccco2)CC1",
"CC1CCN(C(=O)CCN2CCSC2=O)C1CO",
"NC1... | [
0.13355116546154022,
0.12926402688026428,
0.12884177267551422,
0.1284252256155014,
0.1276833713054657,
0.1258113831281662,
0.12527602910995483,
0.12426303327083588,
0.12383902817964554,
0.12136620283126831,
0.12019424885511398,
0.11896024644374847,
0.11859495937824249,
0.11850284039974213,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,393 | test | CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1 | [M+H]+ | null | null | 273.12674 | 20 | null | null | 5,565 | 7,017 | 0.001066 | Cc1cc(S(=O)(=O)N2CCNC(C)C2C)c(C)o1 | 0.118988 | [
"Cc1cc(S(=O)(=O)N2CCNC(C)C2C)c(C)o1",
"CC1CCN(C(=O)CCN2CCSC2=O)C1CO",
"CC1(O)CCN(C(=O)CCN2CCSC2=O)CC1",
"CC1CN(C(=O)CCN2CCSC2=O)C(C)CO1",
"CC1CN(C(=O)CCN2CCSC2=O)CC(C)O1",
"CCC1CN(C(=O)CCN2CCSC2=O)CCO1",
"CC1(O)CCCN(C(=O)CCN2CCSC2=O)C1",
"CC1CN(C(=O)CCN2CCSC2=O)CCC1O",
"CCCC1(O)CN(C(=O)CCN2CCSC2=O)C... | [
0.11898794770240784,
0.1183224767446518,
0.11724835634231567,
0.11539706587791443,
0.11506184190511703,
0.11433036625385284,
0.11353468894958496,
0.11341280490159988,
0.11295069009065628,
0.11229290068149567,
0.11223993450403214,
0.11105327308177948,
0.11097079515457153,
0.1107233017683029... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,394 | test | CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1 | [M+H]+ | null | null | 273.12674 | 20 | null | null | 5,024 | 7,017 | -0.013508 | Cc1cc(S(=O)(=O)N2CCNC(C)C2C)c(C)o1 | 0.108124 | [
"Cc1cc(S(=O)(=O)N2CCNC(C)C2C)c(C)o1",
"COC(OC)C(C)(O)c1nc2c(s1)CN(C)CC2",
"CC1OC(=NC2CCCCC2)NS(=O)(=O)C12CC2",
"CC1(O)CCN(C(=O)CCN2CCSC2=O)CC1",
"CC(C)OCCN(C)c1nc(C2OC(C)O2)cs1",
"CC1CCN(C(=O)CCN2CCSC2=O)C1CO",
"CC1(O)CCCN(C(=O)CCN2CCSC2=O)C1",
"CC1(C)CCCN(C(=O)C2CSCN2)C1C(=O)O",
"CC1CN(C(=O)CCN2CCS... | [
0.10812395811080933,
0.1004798635840416,
0.0982683002948761,
0.09824109077453613,
0.09740090370178223,
0.09665405750274658,
0.09664394706487656,
0.09602106362581253,
0.09509998559951782,
0.09504289925098419,
0.09495954215526581,
0.09445738792419434,
0.0933748334646225,
0.0922166258096695,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,395 | test | CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1 | [M+H]+ | null | null | 273.12674 | 60 | null | null | 5,145 | 7,017 | 0.013761 | CC1CCN(C(=O)CCN2CCSC2=O)C1CO | 0.116385 | [
"CC1CCN(C(=O)CCN2CCSC2=O)C1CO",
"CC1(O)CCN(C(=O)CCN2CCSC2=O)CC1",
"CCC1CN(C(=O)CCN2CCSC2=O)CCO1",
"COC(=O)CC1(CSCCN2CCNC2=O)CC1",
"COC1C=CC(=NCCNS(=O)(=O)C2CC2)CC1",
"CC1CN(C(=O)CCN2CCSC2=O)CCC1O",
"CCNCc1cc(S(=O)(=O)N(C)C2CC2)c(C)o1",
"CC1CCN(C(=O)CCN2CCSC2=O)CC1O",
"CNCc1ccoc1CN(C)C1CCS(=O)(=O)C1"... | [
0.11638475954532623,
0.11588883399963379,
0.11436766386032104,
0.11343222856521606,
0.11264130473136902,
0.11235075443983078,
0.11177936941385269,
0.11153847724199295,
0.11109478771686554,
0.11092085391283035,
0.11023911833763123,
0.11013054847717285,
0.10981939733028412,
0.107728958129882... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,396 | test | CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1 | [M+H]+ | null | null | 273.12674 | 15 | null | null | 4,931 | 7,017 | -0.049922 | COC(=O)NC(C(=O)N1CCCC2SC21)C(C)C | 0.083168 | [
"COC(=O)NC(C(=O)N1CCCC2SC21)C(C)C",
"CC(C)(C)ONC(=O)C1CSC2(C)CCC(=O)N12",
"COC(=O)CCCCC1SCC2(C)NC(=O)NC12",
"COC(=O)c1c(N)sc2c1CCN(C(C)C)C2.O",
"NS(=O)(=O)CCCNC(=O)C1C2C3CCC(C3)C12",
"COC(=O)CCCCC1SC(C)C2NC(=O)NC12",
"Cc1cc(S(=O)(=O)N2CCNC(C)C2C)c(C)o1",
"COCCCNC(=O)C1CSC2(C)CCC(=O)N12",
"COC(OC)C(C... | [
0.083167664706707,
0.07657110691070557,
0.07402841746807098,
0.07308496534824371,
0.07278592884540558,
0.07278309017419815,
0.07237410545349121,
0.07137996703386307,
0.07020203024148941,
0.06931780278682709,
0.06907688081264496,
0.06906107813119888,
0.06881442666053772,
0.06879577040672302... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,397 | test | CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1 | [M+H]+ | null | null | 273.12674 | 20 | null | null | 3,728 | 7,017 | -0.035738 | COC(=O)NC(C(=O)N1CCCC2SC21)C(C)C | 0.081842 | [
"COC(=O)NC(C(=O)N1CCCC2SC21)C(C)C",
"COC(=O)c1c(N)sc2c1CCN(C(C)C)C2.O",
"Cc1oc(C)c(S(=O)(=O)NC(C)C2CC2)c1CN",
"NS(=O)(=O)CCCNC(=O)C1C2C3CCC(C3)C12",
"Cc1oc(C)c(S(=O)(=O)N(C)C2CCC2)c1CN",
"Cc1oc(C)c(S(=O)(=O)NC2(C)CCC2)c1CN",
"Cc1oc(C)c(S(=O)(=O)NCCC2CC2)c1CN",
"CC(CCS(C)=O)NC1CC(=O)N(C2CC2)C1=O",
"C... | [
0.08184191584587097,
0.08146104961633682,
0.0807979553937912,
0.07743854075670242,
0.0770983025431633,
0.07617286592721939,
0.07560805231332779,
0.07480953633785248,
0.07434685528278351,
0.07398293167352676,
0.07396657019853592,
0.0728924572467804,
0.07286998629570007,
0.0728587657213211,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,398 | test | CN=S(=O)(c1ccc(NS(=O)(=O)CCOC)cc1)N(C)C | [M-H]- | null | null | 334.09007 | 20 | null | null | 562 | 717 | 0.032806 | CC12CCC(=O)N1C(CS2)C(=O)NCCCNS(=O)(=O)C | 0.130013 | [
"CC12CCC(=O)N1C(CS2)C(=O)NCCCNS(=O)(=O)C",
"CC(C)N1C=C(C=C1CN)S(=O)(=O)N2CCS(=O)(=O)CC2",
"CCN1C=C(C=C1CNC)S(=O)(=O)N2CCS(=O)(=O)CC2",
"CC(C)S(=O)(=O)N1CCCCC1C2=C(C=NN2)S(=O)(=O)C",
"CC1CN(S(=O)(=O)N1)CC2CC(CN2C(=O)OCC=C)S",
"CN(C)S(=O)(=O)C1=CN(N=C1)CC2(CCC2)CS(=O)(=O)C",
"CC1=C(SC(=O)N1)S(=O)(=O)N2CCC... | [
0.13001349568367004,
0.1294742375612259,
0.1270696520805359,
0.12058709561824799,
0.11898823827505112,
0.11755173653364182,
0.11582300066947937,
0.11454851925373077,
0.11416745185852051,
0.11388450860977173,
0.11290895938873291,
0.11218458414077759,
0.112065888941288,
0.11190155893564224,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,399 | test | CN=S(=O)(c1ccc(NS(=O)(=O)CCOC)cc1)N(C)C | [M-H]- | null | null | 334.09007 | 20 | null | null | 478 | 717 | 0.023862 | CC(C)N1C=C(C=C1CN)S(=O)(=O)N2CCS(=O)(=O)CC2 | 0.140842 | [
"CC(C)N1C=C(C=C1CN)S(=O)(=O)N2CCS(=O)(=O)CC2",
"CC12CCC(=O)N1C(CS2)C(=O)NCCCNS(=O)(=O)C",
"CCN1C=C(C=C1CNC)S(=O)(=O)N2CCS(=O)(=O)CC2",
"CN(C)S(=O)(=O)C1=CN(N=C1)CC2(CCC2)CS(=O)(=O)C",
"CC1CN(S(=O)(=O)N1)CC2CC(CN2C(=O)OCC=C)S",
"CC(C)S(=O)(=O)N1CCCCC1C2=C(C=NN2)S(=O)(=O)C",
"CN(CCS(=O)(=O)C)S(=O)(=O)C1=C... | [
0.14084215462207794,
0.1352229118347168,
0.13450083136558533,
0.1342182755470276,
0.13118700683116913,
0.1264849454164505,
0.12598960101604462,
0.12374479323625565,
0.12172827869653702,
0.12094569206237793,
0.1201777383685112,
0.1201123595237732,
0.1199207454919815,
0.11974211037158966,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,400 | test | CN=S(=O)(c1ccc(NS(=O)(=O)CCOC)cc1)N(C)C | [M-H]- | null | null | 334.09007 | 60 | null | null | 464 | 717 | 0.047285 | COCCOCCCNC1=C(C(=NS1)N)S(=O)(=O)C2CC2 | 0.139696 | [
"COCCOCCCNC1=C(C(=NS1)N)S(=O)(=O)C2CC2",
"CC1=C(C(=NN1)C(=O)O)S(=O)(=O)NCCCCCCSC",
"C1CS(=O)CCN1C(=O)CNCC(=O)N2CCS(=O)CC2",
"CS(=O)(=O)C1CSCCN1C(=O)C(=O)N2CCCNCC2",
"CC12CCC(=O)N1C(CS2)C(=O)NCCCNS(=O)(=O)C",
"CCNCC1=CC(=CN1)S(=O)(=O)NC2CCS(=O)(=O)CC2",
"CCCNCC1=CC(=CN1)S(=O)(=O)N2CCS(=O)(=O)CC2",
"CCN... | [
0.1396956741809845,
0.13438652455806732,
0.13230495154857635,
0.13105508685112,
0.13104316592216492,
0.130795419216156,
0.12956666946411133,
0.128015398979187,
0.126765176653862,
0.125735342502594,
0.12571868300437927,
0.12516887485980988,
0.12411975860595703,
0.12210093438625336,
0.1212... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,401 | test | CN=S(=O)(c1ccc(NS(=O)(=O)CCOC)cc1)N(C)C | [M-H]- | null | null | 334.09007 | 30 | null | null | 315 | 717 | -0.009817 | CC1CN(S(=O)(=O)N1)CC2CC(CN2C(=O)OCC=C)S | 0.118429 | [
"CC1CN(S(=O)(=O)N1)CC2CC(CN2C(=O)OCC=C)S",
"CN(C)S(=O)(=O)C1=CN(N=C1)CC2(CCC2)CS(=O)(=O)C",
"CC(C)N1C=C(C=C1CN)S(=O)(=O)N2CCS(=O)(=O)CC2",
"CN1CCN(S1(=O)=O)CC2CC(CN2C(=O)OCC=C)S",
"CS(=O)(=O)N1CCN(CC1)C(=O)C2(CCOCC2)C(=S)N",
"CC(C#N)N1CCN(CC1)S(=O)(=O)C2CCS(=O)(=O)CC2",
"CC(C)S(=O)(=O)N1CCCCC1C2=C(C=NN2... | [
0.11842852085828781,
0.10611313581466675,
0.10476439446210861,
0.1000395119190216,
0.09901460260152817,
0.09872061014175415,
0.09841711819171906,
0.09740012139081955,
0.0958683118224144,
0.09405892342329025,
0.09108152985572815,
0.09094767272472382,
0.08865229785442352,
0.08808700740337372... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,402 | test | CN=S(=O)(c1ccc(NS(=O)(=O)CCOC)cc1)N(C)C | [M-H]- | null | null | 334.09007 | 20 | null | null | 204 | 717 | -0.022805 | CN(C)S(=O)(=O)C1=CN(N=C1)CC2(CCC2)CS(=O)(=O)C | 0.083146 | [
"CN(C)S(=O)(=O)C1=CN(N=C1)CC2(CCC2)CS(=O)(=O)C",
"CC1CN(S(=O)(=O)N1)CC2CC(CN2C(=O)OCC=C)S",
"CC(C)S(=O)(=O)N1CCCCC1C2=C(C=NN2)S(=O)(=O)C",
"CS(=O)(=O)N1CCN(CC1)C(=O)C2(CCOCC2)C(=S)N",
"CC1CCN(CC1)S(=O)(=O)C2=C(N(N=C2C)S(=O)(=O)C)C",
"CN1C(=O)C(NC12CCN(CC2)SOC(=O)O)CCSC",
"CC(C)N1C=C(C=C1CN)S(=O)(=O)N2CC... | [
0.08314621448516846,
0.07985421270132065,
0.07872869819402695,
0.07550374418497086,
0.07518751919269562,
0.0724298283457756,
0.07225050032138824,
0.07051390409469604,
0.06861221790313721,
0.06544658541679382,
0.06527554988861084,
0.06506048887968063,
0.06466082483530045,
0.0646412298083305... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,403 | test | CN=S(=O)(c1ccc(NS(=O)(=O)CCOC)cc1)N(C)C | [M-H]- | null | null | 334.09007 | 60 | null | null | 401 | 717 | 0.038807 | COCCOCCCNC1=C(C(=NS1)N)S(=O)(=O)C2CC2 | 0.140065 | [
"COCCOCCCNC1=C(C(=NS1)N)S(=O)(=O)C2CC2",
"CC1=C(C(=NN1)C(=O)O)S(=O)(=O)NCCCCCCSC",
"CCCNCC1=CC(=CN1)S(=O)(=O)N2CCS(=O)(=O)CC2",
"CCNCC1=CC(=CN1)S(=O)(=O)NC2CCS(=O)(=O)CC2",
"C1CS(=O)CCN1C(=O)CNCC(=O)N2CCS(=O)CC2",
"CC12CCC(=O)N1C(CS2)C(=O)NCCCNS(=O)(=O)C",
"CS(=O)(=O)C1CSCCN1C(=O)C(=O)N2CCCNCC2",
"CCN... | [
0.14006495475769043,
0.130685493350029,
0.12930338084697723,
0.1271718293428421,
0.1268358826637268,
0.12418182939291,
0.12392202019691467,
0.12386868894100189,
0.12362411618232727,
0.12120093405246735,
0.11822252720594406,
0.11804558336734772,
0.11747391521930695,
0.11730736494064331,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,404 | test | CN=S(=O)(c1ccc(NS(=O)(=O)CCOC)cc1)N(C)C | [M-H]- | null | null | 334.09007 | 30 | null | null | 295 | 717 | -0.009916 | CC1CN(S(=O)(=O)N1)CC2CC(CN2C(=O)OCC=C)S | 0.115108 | [
"CC1CN(S(=O)(=O)N1)CC2CC(CN2C(=O)OCC=C)S",
"CN(C)S(=O)(=O)C1=CN(N=C1)CC2(CCC2)CS(=O)(=O)C",
"CC(C)N1C=C(C=C1CN)S(=O)(=O)N2CCS(=O)(=O)CC2",
"CS(=O)(=O)N1CCN(CC1)C(=O)C2(CCOCC2)C(=S)N",
"CC(C#N)N1CCN(CC1)S(=O)(=O)C2CCS(=O)(=O)CC2",
"CN1CCN(S1(=O)=O)CC2CC(CN2C(=O)OCC=C)S",
"CC(C)S(=O)(=O)N1CCCCC1C2=C(C=NN2... | [
0.11510752141475677,
0.10263054817914963,
0.1016533300280571,
0.09867633879184723,
0.0976414680480957,
0.09675485640764236,
0.09649608284235,
0.09589263796806335,
0.0950724259018898,
0.0922447144985199,
0.09041359275579453,
0.0893140584230423,
0.08739510923624039,
0.0872984528541565,
0.0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,405 | test | CN=S(=O)(c1ccc(NS(=O)(=O)CCOC)cc1)N(C)C | [M-H]- | null | null | 334.09007 | 20 | null | null | 195 | 717 | -0.022347 | CN(C)S(=O)(=O)C1=CN(N=C1)CC2(CCC2)CS(=O)(=O)C | 0.083239 | [
"CN(C)S(=O)(=O)C1=CN(N=C1)CC2(CCC2)CS(=O)(=O)C",
"CC1CN(S(=O)(=O)N1)CC2CC(CN2C(=O)OCC=C)S",
"CC(C)S(=O)(=O)N1CCCCC1C2=C(C=NN2)S(=O)(=O)C",
"CS(=O)(=O)N1CCN(CC1)C(=O)C2(CCOCC2)C(=S)N",
"CC1CCN(CC1)S(=O)(=O)C2=C(N(N=C2C)S(=O)(=O)C)C",
"CN1C(=O)C(NC12CCN(CC2)SOC(=O)O)CCSC",
"CC(C)N1C=C(C=C1CN)S(=O)(=O)N2CC... | [
0.0832391083240509,
0.07960076630115509,
0.07904354482889175,
0.07686850428581238,
0.07470973581075668,
0.07283786684274673,
0.07245726883411407,
0.07183857262134552,
0.06966844201087952,
0.06603756546974182,
0.065975621342659,
0.06563534587621689,
0.06490892916917801,
0.06476380676031113,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,406 | test | CN=S(=O)(c1ccc(NS(=O)(=O)CCOC)cc1)N(C)C | [M+H]+ | null | null | 336.10462 | 20 | null | null | 482 | 717 | -0.012551 | CC1CN(S(=O)(=O)N1)CC2CC(CN2C(=O)OCC=C)S | 0.14076 | [
"CC1CN(S(=O)(=O)N1)CC2CC(CN2C(=O)OCC=C)S",
"CN1CCN(S1(=O)=O)CC2CC(CN2C(=O)OCC=C)S",
"CN(C)S(=O)(=O)C1=CN(N=C1)CC2(CCC2)CS(=O)(=O)C",
"CC(C)N1C=C(C=C1CN)S(=O)(=O)N2CCS(=O)(=O)CC2",
"CN1C(=O)C(NC12CCN(CC2)SOC(=O)O)CCSC",
"CC1CCN(CC1)S(=O)(=O)C2=C(N(N=C2C)S(=O)(=O)C)C",
"CN(CCS(=O)(=O)C)S(=O)(=O)C1=CN(C(=C... | [
0.14076007902622223,
0.1257845163345337,
0.11803292483091354,
0.11367568373680115,
0.10746930539608002,
0.10104404389858246,
0.09960505366325378,
0.09743231534957886,
0.09712289273738861,
0.09669160842895508,
0.09487876296043396,
0.09302952140569687,
0.09299585223197937,
0.0921426191926002... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,407 | test | CN=S(=O)(c1ccc(NS(=O)(=O)CCOC)cc1)N(C)C | [M+H]+ | null | null | 336.10462 | 20 | null | null | 585 | 717 | -0.012653 | CC1CN(S(=O)(=O)N1)CC2CC(CN2C(=O)OCC=C)S | 0.134622 | [
"CC1CN(S(=O)(=O)N1)CC2CC(CN2C(=O)OCC=C)S",
"CN1CCN(S1(=O)=O)CC2CC(CN2C(=O)OCC=C)S",
"CN(C)S(=O)(=O)C1=CN(N=C1)CC2(CCC2)CS(=O)(=O)C",
"CC(C)N1C=C(C=C1CN)S(=O)(=O)N2CCS(=O)(=O)CC2",
"CN1C(=O)C(NC12CCN(CC2)SOC(=O)O)CCSC",
"CN(CCS(=O)(=O)C)S(=O)(=O)C1=CN(C(=C1)CN)C2CC2",
"CC1CCN(CC1)S(=O)(=O)C2=C(N(N=C2C)S(... | [
0.1346220225095749,
0.12084289640188217,
0.11754852533340454,
0.11089911311864853,
0.10174552351236343,
0.1000535637140274,
0.0996566191315651,
0.09486124664545059,
0.09325458854436874,
0.09267883747816086,
0.09247787296772003,
0.09218491613864899,
0.09190800040960312,
0.09163267910480499,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,408 | test | CN=S(=O)(c1ccc(NS(=O)(=O)CCOC)cc1)N(C)C | [M+H]+ | null | null | 336.10462 | 60 | null | null | 510 | 717 | 0.001337 | CC1CN(S(=O)(=O)N1)CC2CC(CN2C(=O)OCC=C)S | 0.124137 | [
"CC1CN(S(=O)(=O)N1)CC2CC(CN2C(=O)OCC=C)S",
"CCNCC1=CC(=CN1C)S(=O)(=O)N2CCS(=O)(=O)CC2",
"C1CS(=O)(=O)CC1CCS(=O)(=O)NCCCN2C=CN=C2",
"CNCC1=CC(=CN1C)S(=O)(=O)N2CCCS(=O)(=O)CC2",
"CN1CCN(S1(=O)=O)CC2CC(CN2C(=O)OCC=C)S",
"CCNCC1=CC(=CN1)S(=O)(=O)N2CCCS(=O)(=O)CC2",
"C=CCOC(=O)N1CC(CC1CN2CCCNS2(=O)=O)S",
"... | [
0.12413747608661652,
0.11922071129083633,
0.11797458678483963,
0.11756160110235214,
0.11528632044792175,
0.11513464897871017,
0.11329934746026993,
0.11316192150115967,
0.11160119622945786,
0.11091459542512894,
0.10985089093446732,
0.10789873450994492,
0.10686458647251129,
0.106548815965652... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,409 | test | CN=S(=O)(c1ccc(NS(=O)(=O)CCOC)cc1)N(C)C | [M+H]+ | null | null | 336.10462 | 30 | null | null | 310 | 717 | -0.016934 | CC1CN(S(=O)(=O)N1)CC2CC(CN2C(=O)OCC=C)S | 0.130952 | [
"CC1CN(S(=O)(=O)N1)CC2CC(CN2C(=O)OCC=C)S",
"CN(C)S(=O)(=O)C1=CN(N=C1)CC2(CCC2)CS(=O)(=O)C",
"CN1C(=O)C(NC12CCN(CC2)SOC(=O)O)CCSC",
"CN1CCN(S1(=O)=O)CC2CC(CN2C(=O)OCC=C)S",
"CC(C)N1C=C(C=C1CN)S(=O)(=O)N2CCS(=O)(=O)CC2",
"CC1CCN(CC1)S(=O)(=O)C2=C(N(N=C2C)S(=O)(=O)C)C",
"CC1CCCN(C1)S(=O)(=O)C2=C(N(N=C2C)S(... | [
0.13095150887966156,
0.12019424885511398,
0.1181756854057312,
0.11555005609989166,
0.11372865736484528,
0.11005637049674988,
0.100806824862957,
0.1006549596786499,
0.10023151338100433,
0.10017760843038559,
0.09661488234996796,
0.09644243121147156,
0.09563663601875305,
0.09543292224407196,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,410 | test | CN=S(=O)(c1ccc(NS(=O)(=O)CCOC)cc1)N(C)C | [M+H]+ | null | null | 336.10462 | 20 | null | null | 190 | 717 | -0.027707 | CC1CN(S(=O)(=O)N1)CC2CC(CN2C(=O)OCC=C)S | 0.076796 | [
"CC1CN(S(=O)(=O)N1)CC2CC(CN2C(=O)OCC=C)S",
"CN(C)S(=O)(=O)C1=CN(N=C1)CC2(CCC2)CS(=O)(=O)C",
"CS(=O)(=O)N1CCN(CC1)C(=O)C2(CCOCC2)C(=S)N",
"CC(C)S(=O)(=O)N1CCCCC1C2=C(C=NN2)S(=O)(=O)C",
"CN1C(=O)C(NC12CCN(CC2)SOC(=O)O)CCSC",
"CC1CCN(CC1)S(=O)(=O)C2=C(N(N=C2C)S(=O)(=O)C)C",
"CC(C)N1C=C(C=C1CN)S(=O)(=O)N2CC... | [
0.07679598033428192,
0.07661821693181992,
0.07537765800952911,
0.07262973487377167,
0.07042250782251358,
0.06911160796880722,
0.06690111756324768,
0.06654660403728485,
0.06269952654838562,
0.06250766664743423,
0.0606427863240242,
0.0592084601521492,
0.05870271846652031,
0.05805772170424461... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,411 | test | CN=S(=O)(c1ccc(NS(=O)(=O)CCOC)cc1)N(C)C | [M+H]+ | null | null | 336.10462 | 60 | null | null | 494 | 717 | -0.000262 | CC1CN(S(=O)(=O)N1)CC2CC(CN2C(=O)OCC=C)S | 0.124201 | [
"CC1CN(S(=O)(=O)N1)CC2CC(CN2C(=O)OCC=C)S",
"CCNCC1=CC(=CN1C)S(=O)(=O)N2CCS(=O)(=O)CC2",
"CNCC1=CC(=CN1C)S(=O)(=O)N2CCCS(=O)(=O)CC2",
"C1CS(=O)(=O)CC1CCS(=O)(=O)NCCCN2C=CN=C2",
"CN1CCN(S1(=O)=O)CC2CC(CN2C(=O)OCC=C)S",
"CCNCC1=CC(=CN1)S(=O)(=O)N2CCCS(=O)(=O)CC2",
"C=CCOC(=O)N1CC(CC1CN2CCCNS2(=O)=O)S",
"... | [
0.12420130521059036,
0.11794339120388031,
0.11609448492527008,
0.1159176230430603,
0.11519719660282135,
0.11359483003616333,
0.11317893862724304,
0.11204288899898529,
0.11068008840084076,
0.10971012711524963,
0.10825583338737488,
0.10625597834587097,
0.10536231100559235,
0.1050201654434204... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,412 | test | CN=S(=O)(c1ccc(NS(=O)(=O)CCOC)cc1)N(C)C | [M+H]+ | null | null | 336.10462 | 30 | null | null | 311 | 717 | -0.017107 | CC1CN(S(=O)(=O)N1)CC2CC(CN2C(=O)OCC=C)S | 0.130983 | [
"CC1CN(S(=O)(=O)N1)CC2CC(CN2C(=O)OCC=C)S",
"CN(C)S(=O)(=O)C1=CN(N=C1)CC2(CCC2)CS(=O)(=O)C",
"CN1C(=O)C(NC12CCN(CC2)SOC(=O)O)CCSC",
"CN1CCN(S1(=O)=O)CC2CC(CN2C(=O)OCC=C)S",
"CC(C)N1C=C(C=C1CN)S(=O)(=O)N2CCS(=O)(=O)CC2",
"CC1CCN(CC1)S(=O)(=O)C2=C(N(N=C2C)S(=O)(=O)C)C",
"CC1CCCN(C1)S(=O)(=O)C2=C(N(N=C2C)S(... | [
0.13098253309726715,
0.12005893886089325,
0.11804546415805817,
0.1155472919344902,
0.11356928199529648,
0.1100395992398262,
0.10076376050710678,
0.10028701275587082,
0.10018683224916458,
0.0999857559800148,
0.09629947692155838,
0.09600631892681122,
0.09546798467636108,
0.09531700611114502,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,413 | test | CN=S(=O)(c1ccc(NS(=O)(=O)CCOC)cc1)N(C)C | [M+H]+ | null | null | 336.10462 | 20 | null | null | 190 | 717 | -0.0277 | CC1CN(S(=O)(=O)N1)CC2CC(CN2C(=O)OCC=C)S | 0.076807 | [
"CC1CN(S(=O)(=O)N1)CC2CC(CN2C(=O)OCC=C)S",
"CN(C)S(=O)(=O)C1=CN(N=C1)CC2(CCC2)CS(=O)(=O)C",
"CS(=O)(=O)N1CCN(CC1)C(=O)C2(CCOCC2)C(=S)N",
"CC(C)S(=O)(=O)N1CCCCC1C2=C(C=NN2)S(=O)(=O)C",
"CN1C(=O)C(NC12CCN(CC2)SOC(=O)O)CCSC",
"CC1CCN(CC1)S(=O)(=O)C2=C(N(N=C2C)S(=O)(=O)C)C",
"CC(C)N1C=C(C=C1CN)S(=O)(=O)N2CC... | [
0.07680704444646835,
0.07661115378141403,
0.0753745287656784,
0.07266157865524292,
0.07039805501699448,
0.0690925344824791,
0.06690658628940582,
0.06653071194887161,
0.06269639730453491,
0.06250835210084915,
0.06065712869167328,
0.05919395759701729,
0.05868300050497055,
0.05808898806571960... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,414 | test | CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1 | [M-H]- | null | null | 338.09151 | 20 | null | null | 25 | 38 | 0.053586 | COCCOCOC(CS(C)(=O)=O)C1C(=O)NC1CC(=O)O | 0.107047 | [
"COCCOCOC(CS(C)(=O)=O)C1C(=O)NC1CC(=O)O",
"CS(=O)C=CC(=O)NCCOC1OC(CO)C(O)C(O)C1O",
"C.O=C1OCCCCS(=O)(=O)ON2CCC1C2(CO)C(=O)O",
"C=CCS(=O)CC(NCC1(O)OCC(O)C(O)C1O)C(=O)O",
"COC(=O)C1(O)CC(O)C(NC(C)=O)C(C(O)C(O)CS)O1",
"COCCOCOC(CC1C(=O)NC1CC(=O)O)S(C)(=O)=O",
"COC(=O)C(CSC1OC(CO)C(O)C(O)C1O)NC(C)=O",
"CC... | [
0.1070467084646225,
0.09915950894355774,
0.09452671557664871,
0.08476974070072174,
0.08296460658311844,
0.08043548464775085,
0.07921700179576874,
0.07599928975105286,
0.0749526247382164,
0.07371331751346588,
0.07366503775119781,
0.07336252182722092,
0.07284963876008987,
0.0721735879778862,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,415 | test | CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1 | [M-H]- | null | null | 338.09151 | 20 | null | null | 24 | 38 | 0.049355 | COCCOCOC(CS(C)(=O)=O)C1C(=O)NC1CC(=O)O | 0.100699 | [
"COCCOCOC(CS(C)(=O)=O)C1C(=O)NC1CC(=O)O",
"CS(=O)C=CC(=O)NCCOC1OC(CO)C(O)C(O)C1O",
"C.O=C1OCCCCS(=O)(=O)ON2CCC1C2(CO)C(=O)O",
"C=CCS(=O)CC(NCC1(O)OCC(O)C(O)C1O)C(=O)O",
"COCCOCOC(CC1C(=O)NC1CC(=O)O)S(C)(=O)=O",
"COC(=O)C1(O)CC(O)C(NC(C)=O)C(C(O)C(O)CS)O1",
"COC(=O)C(CSC1OC(CO)C(O)C(O)C1O)NC(C)=O",
"CO... | [
0.10069866478443146,
0.09379920363426208,
0.09126624464988708,
0.0807473435997963,
0.07755566388368607,
0.07647740840911865,
0.07499447464942932,
0.07008668035268784,
0.06902509182691574,
0.06853898614645004,
0.06783750653266907,
0.0667993575334549,
0.06645325571298599,
0.06641075760126114... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,416 | test | CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1 | [M-H]- | null | null | 338.09151 | 60 | null | null | 26 | 38 | 0.044608 | COCCOCOC(CS(C)(=O)=O)C1C(=O)NC1CC(=O)O | 0.11132 | [
"COCCOCOC(CS(C)(=O)=O)C1C(=O)NC1CC(=O)O",
"CS(=O)C=CC(=O)NCCOC1OC(CO)C(O)C(O)C1O",
"C.O=C1OCCCCS(=O)(=O)ON2CCC1C2(CO)C(=O)O",
"COCCOCOC(CC1C(=O)NC1CC(=O)O)S(C)(=O)=O",
"C=CCS(=O)CC(NCC1(O)OCC(O)C(O)C1O)C(=O)O",
"COC(=O)C1(O)CC(O)C(NC(C)=O)C(C(O)C(O)CS)O1",
"COC(=O)C(CSC1OC(CO)C(O)C(O)C1O)NC(C)=O",
"CC... | [
0.11131995916366577,
0.09966660290956497,
0.09857627749443054,
0.08630078285932541,
0.08344049751758575,
0.08068887889385223,
0.07676781713962555,
0.07597169280052185,
0.07584309577941895,
0.07469524443149567,
0.07225634902715683,
0.0716298371553421,
0.0702696219086647,
0.06991782039403915... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,417 | test | CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1 | [M-H]- | null | null | 338.09151 | 20 | null | null | 5 | 38 | 0.038995 | CC1(C)OC2CC3OC(C)(C)OC3(COS(N)(=O)=O)OC2O1 | 0.05004 | [
"CC1(C)OC2CC3OC(C)(C)OC3(COS(N)(=O)=O)OC2O1",
"CS(=O)C=CC(=O)NCCOC1OC(CO)C(O)C(O)C1O",
"C=CCS(=O)CC(NCC1(O)OCC(O)C(O)C1O)C(=O)O",
"COC(=O)C(CSC1OC(CO)C(O)C(O)C1O)NC(C)=O",
"CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1",
"C.O=C1OCCCCS(=O)(=O)ON2CCC1C2(CO)C(=O)O",
"COCCOCOC(CS(C)(=O)=O)... | [
0.05004033446311951,
0.04480841010808945,
0.04372519999742508,
0.04328324273228645,
0.03899488225579262,
0.03577601537108421,
0.0355445072054863,
0.034678865224123,
0.033061664551496506,
0.03245792165398598,
0.031384922564029694,
0.03087533637881279,
0.030641691759228706,
0.029247447848320... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,418 | test | CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1 | [M-H]- | null | null | 338.09151 | 45 | null | null | 26 | 38 | 0.045911 | COCCOCOC(CS(C)(=O)=O)C1C(=O)NC1CC(=O)O | 0.112125 | [
"COCCOCOC(CS(C)(=O)=O)C1C(=O)NC1CC(=O)O",
"CS(=O)C=CC(=O)NCCOC1OC(CO)C(O)C(O)C1O",
"C.O=C1OCCCCS(=O)(=O)ON2CCC1C2(CO)C(=O)O",
"COCCOCOC(CC1C(=O)NC1CC(=O)O)S(C)(=O)=O",
"C=CCS(=O)CC(NCC1(O)OCC(O)C(O)C1O)C(=O)O",
"COC(=O)C1(O)CC(O)C(NC(C)=O)C(C(O)C(O)CS)O1",
"CC(C)(C)OC(=O)NC1(C(=O)O)CCOCC1OS(C)(=O)=O",
... | [
0.11212525516748428,
0.10007427632808685,
0.09942427277565002,
0.0861433669924736,
0.08360080420970917,
0.08159948885440826,
0.0774262547492981,
0.07685618102550507,
0.07673651725053787,
0.0761789008975029,
0.07343818992376328,
0.07253625988960266,
0.0713479295372963,
0.07129623740911484,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,419 | test | CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1 | [M+Cl]- | null | null | 374.06819 | 20 | null | null | 25 | 38 | 0.05377 | COCCOCOC(CS(C)(=O)=O)C1C(=O)NC1CC(=O)O | 0.107022 | [
"COCCOCOC(CS(C)(=O)=O)C1C(=O)NC1CC(=O)O",
"CS(=O)C=CC(=O)NCCOC1OC(CO)C(O)C(O)C1O",
"C.O=C1OCCCCS(=O)(=O)ON2CCC1C2(CO)C(=O)O",
"C=CCS(=O)CC(NCC1(O)OCC(O)C(O)C1O)C(=O)O",
"COCCOCOC(CC1C(=O)NC1CC(=O)O)S(C)(=O)=O",
"COC(=O)C1(O)CC(O)C(NC(C)=O)C(C(O)C(O)CS)O1",
"COC(=O)C(CSC1OC(CO)C(O)C(O)C1O)NC(C)=O",
"CC... | [
0.1070222407579422,
0.10178821533918381,
0.08851268887519836,
0.08687024563550949,
0.08327146619558334,
0.08324369043111801,
0.08162616938352585,
0.07678773254156113,
0.07638289779424667,
0.0747743472456932,
0.0739646703004837,
0.07376392930746078,
0.0726516842842102,
0.07265021651983261,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,420 | test | CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1 | [M+Cl]- | null | null | 374.06819 | 20 | null | null | 25 | 38 | 0.053756 | COCCOCOC(CS(C)(=O)=O)C1C(=O)NC1CC(=O)O | 0.107032 | [
"COCCOCOC(CS(C)(=O)=O)C1C(=O)NC1CC(=O)O",
"CS(=O)C=CC(=O)NCCOC1OC(CO)C(O)C(O)C1O",
"C.O=C1OCCCCS(=O)(=O)ON2CCC1C2(CO)C(=O)O",
"C=CCS(=O)CC(NCC1(O)OCC(O)C(O)C1O)C(=O)O",
"COCCOCOC(CC1C(=O)NC1CC(=O)O)S(C)(=O)=O",
"COC(=O)C1(O)CC(O)C(NC(C)=O)C(C(O)C(O)CS)O1",
"COC(=O)C(CSC1OC(CO)C(O)C(O)C1O)NC(C)=O",
"CC... | [
0.10703171789646149,
0.10178648680448532,
0.08852104842662811,
0.08686412870883942,
0.08328050374984741,
0.08323897421360016,
0.08162113279104233,
0.07677841931581497,
0.07638467848300934,
0.07477761805057526,
0.07396382093429565,
0.07375890761613846,
0.07264918088912964,
0.072645388543605... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,421 | test | CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1 | [M+Cl]- | null | null | 374.06819 | 60 | null | null | 14 | 38 | 0.005071 | CS(=O)C=CC(=O)NCCOC1OC(CO)C(O)C(O)C1O | 0.018507 | [
"CS(=O)C=CC(=O)NCCOC1OC(CO)C(O)C(O)C1O",
"COC(=O)C1(O)CC(O)C(NC(C)=O)C(C(O)C(O)CO)S1",
"COC(=O)C1(O)CC(O)C(NC(C)=S)C(C(O)C(O)CO)O1",
"CON=CC(OC(C)=O)C(OC(C)=O)C(C)COS(C)(=O)=O",
"COC(=O)C1(O)CC(O)C(NC(C)=O)C(C(O)C(O)CS)O1",
"C=CCS(=O)CC(NCC1(O)OCC(O)C(O)C1O)C(=O)O",
"COC(=O)C(CSC1OC(CO)C(O)C(O)C1O)NC(C)... | [
0.01850709691643715,
0.017530959099531174,
0.017178669571876526,
0.015428345650434494,
0.015092709101736546,
0.014859361574053764,
0.012898309156298637,
0.01125719677656889,
0.01064095925539732,
0.009282982908189297,
0.00867972057312727,
0.00835790578275919,
0.007852351292967796,
0.0050709... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,422 | test | CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1 | [M+Cl]- | null | null | 374.06819 | 15 | null | null | 7 | 38 | 0.049169 | CS(=O)C=CC(=O)NCCOC1OC(CO)C(O)C(O)C1O | 0.066862 | [
"CS(=O)C=CC(=O)NCCOC1OC(CO)C(O)C(O)C1O",
"COC(=O)C(CSC1OC(CO)C(O)C(O)C1O)NC(C)=O",
"C=CCS(=O)CC(NCC1(O)OCC(O)C(O)C1O)C(=O)O",
"CON=CC(OC(C)=O)C(OC(C)=O)C(C)COS(C)(=O)=O",
"COCCOCOC(CC1C(=O)NC1CC(=O)O)S(C)(=O)=O",
"COCCOCOC(CS(C)(=O)=O)C1C(=O)NC1CC(=O)O",
"CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)... | [
0.06686201691627502,
0.062300994992256165,
0.06004806235432625,
0.05456513166427612,
0.050650447607040405,
0.04982060194015503,
0.049169059842824936,
0.0486692413687706,
0.04799411818385124,
0.04768356308341026,
0.04736344516277313,
0.046531934291124344,
0.043038260191679,
0.04098498076200... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,423 | test | CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1 | [M+Cl]- | null | null | 374.06819 | 20 | null | null | 14 | 38 | 0.005071 | CS(=O)C=CC(=O)NCCOC1OC(CO)C(O)C(O)C1O | 0.018507 | [
"CS(=O)C=CC(=O)NCCOC1OC(CO)C(O)C(O)C1O",
"COC(=O)C1(O)CC(O)C(NC(C)=O)C(C(O)C(O)CO)S1",
"COC(=O)C1(O)CC(O)C(NC(C)=S)C(C(O)C(O)CO)O1",
"CON=CC(OC(C)=O)C(OC(C)=O)C(C)COS(C)(=O)=O",
"COC(=O)C1(O)CC(O)C(NC(C)=O)C(C(O)C(O)CS)O1",
"C=CCS(=O)CC(NCC1(O)OCC(O)C(O)C1O)C(=O)O",
"COC(=O)C(CSC1OC(CO)C(O)C(O)C1O)NC(C)... | [
0.01850709691643715,
0.017530959099531174,
0.017178669571876526,
0.015428345650434494,
0.015092709101736546,
0.014859361574053764,
0.012898309156298637,
0.01125719677656889,
0.01064095925539732,
0.009282982908189297,
0.00867972057312727,
0.00835790578275919,
0.007852351292967796,
0.0050709... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,424 | test | CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1 | [M+NH4]+ | null | null | 357.13261 | 20 | null | null | 4 | 38 | 0.140304 | CC1(C)OCC(C2OC3OC(C)(C)OC3C2OS(N)(=O)=O)O1 | 0.16735 | [
"CC1(C)OCC(C2OC3OC(C)(C)OC3C2OS(N)(=O)=O)O1",
"CC1(C)OC2CC3OC(C)(C)OC3(COS(N)(=O)=O)OC2O1",
"CC1(C)OC2COC3(COC(C)(C)O3)C(OS(N)(=O)=O)C2O1",
"CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1",
"CC1(C)OC2OC(COS(N)(=O)=O)C3OC(C)(C)OC3C2O1",
"CC1(C)OCC2OC3(COS(N)(=O)=O)OC(C)(C)OC3C2O1",
"CC1C... | [
0.16734962165355682,
0.14598846435546875,
0.14066767692565918,
0.14030423760414124,
0.13550929725170135,
0.13286396861076355,
0.12867790460586548,
0.12805601954460144,
0.12593050301074982,
0.12004327774047852,
0.08703193813562393,
0.08628629148006439,
0.07982893288135529,
0.078489623963832... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,425 | test | CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1 | [M+NH4]+ | null | null | 357.13261 | 20 | null | null | 2 | 38 | 0.10348 | CC1(C)OCC(C2OC3OC(C)(C)OC3C2OS(N)(=O)=O)O1 | 0.112813 | [
"CC1(C)OCC(C2OC3OC(C)(C)OC3C2OS(N)(=O)=O)O1",
"CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1",
"CC1(C)OC2CC3OC(C)(C)OC3(COS(N)(=O)=O)OC2O1",
"CC1(C)OC2COC3(COC(C)(C)O3)C(OS(N)(=O)=O)C2O1",
"CC1(C)OC2OC(COS(N)(=O)=O)C3OC(C)(C)OC3C2O1",
"C.O=C1OCCCCS(=O)(=O)ON2CCC1C2(CO)C(=O)O",
"CC1(C)O... | [
0.11281269788742065,
0.1034797802567482,
0.10085111111402512,
0.09474736452102661,
0.07973390072584152,
0.07589875161647797,
0.07582508772611618,
0.07349105924367905,
0.07310369610786438,
0.07229222357273102,
0.07112210243940353,
0.06993778049945831,
0.06663856655359268,
0.0648317635059356... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,426 | test | CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1 | [M+NH4]+ | null | null | 357.13261 | 60 | null | null | 4 | 38 | 0.067017 | C.O=C1OCCCCS(=O)(=O)ON2CCC1C2(CO)C(=O)O | 0.075453 | [
"C.O=C1OCCCCS(=O)(=O)ON2CCC1C2(CO)C(=O)O",
"CC1(C)OCC(C2OC3OC(C)(C)OC3C2OS(N)(=O)=O)O1",
"COC(=O)C1(O)CC(O)C(NC(C)=O)C(C(O)C(O)CS)O1",
"CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1",
"CC1(C)OC2CC3OC(C)(C)OC3(COS(N)(=O)=O)OC2O1",
"COC(=O)C1(O)CC(O)C(NC(C)=S)C(C(O)C(O)CO)O1",
"C=CCS(=O)... | [
0.07545264810323715,
0.07262172549962997,
0.06706937402486801,
0.06701675802469254,
0.06380970776081085,
0.06113041564822197,
0.05913422256708145,
0.057219427078962326,
0.05690297484397888,
0.05631547421216965,
0.05587543174624443,
0.05536718666553497,
0.055243104696273804,
0.0536325722932... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,427 | test | CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1 | [M+NH4]+ | null | null | 357.13261 | 15 | null | null | 5 | 38 | 0.068931 | CC1(C)OCC(C2OC3OC(C)(C)OC3C2OS(N)(=O)=O)O1 | 0.092406 | [
"CC1(C)OCC(C2OC3OC(C)(C)OC3C2OS(N)(=O)=O)O1",
"CC1(C)OC2CC3OC(C)(C)OC3(COS(N)(=O)=O)OC2O1",
"CC1(C)OC2COC3(COC(C)(C)O3)C(OS(N)(=O)=O)C2O1",
"C.O=C1OCCCCS(=O)(=O)ON2CCC1C2(CO)C(=O)O",
"CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1",
"CC1(C)OC2OC(COS(N)(=O)=O)C3OC(C)(C)OC3C2O1",
"CC1(C)O... | [
0.09240581840276718,
0.07977594435214996,
0.07726389914751053,
0.07253850996494293,
0.0689309686422348,
0.06750813126564026,
0.05928102508187294,
0.05769497528672218,
0.05633993819355965,
0.0536482036113739,
0.04982452094554901,
0.0463259182870388,
0.042350828647613525,
0.04209170863032341... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,428 | test | CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1 | [M+NH4]+ | null | null | 357.13261 | 20 | null | null | 3 | 38 | 0.078162 | CC1(C)OCC(C2OC3OC(C)(C)OC3C2OS(N)(=O)=O)O1 | 0.084049 | [
"CC1(C)OCC(C2OC3OC(C)(C)OC3C2OS(N)(=O)=O)O1",
"C.O=C1OCCCCS(=O)(=O)ON2CCC1C2(CO)C(=O)O",
"CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1",
"CC1(C)OC2CC3OC(C)(C)OC3(COS(N)(=O)=O)OC2O1",
"CC1(C)OC2COC3(COC(C)(C)O3)C(OS(N)(=O)=O)C2O1",
"CC1(C)OC2OC(COS(N)(=O)=O)C3OC(C)(C)OC3C2O1",
"COC(=O)... | [
0.08404862135648727,
0.08363709598779678,
0.07816232740879059,
0.07491558790206909,
0.07334083318710327,
0.062152568250894547,
0.056865815073251724,
0.0555836483836174,
0.05529123917222023,
0.05225156992673874,
0.05180450901389122,
0.050604198127985,
0.049492739140987396,
0.048724807798862... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,429 | test | CN(C(=O)OC(C)(C)C)C(CC(C)(C)F)C(=O)O | [M-H]- | null | null | 262.14601 | 20 | null | null | 25 | 53 | 0.033 | CCC(O)O.C1CC(N2C1CC3(C2)CC3F)(O)O | 0.076528 | [
"CCC(O)O.C1CC(N2C1CC3(C2)CC3F)(O)O",
"C.CC(C)(C)OC(=O)N1CC(C2C1C(CO2)O)F",
"CCCCC(CC(=O)OCC)(C(=O)N(C)OC)F",
"CC(C)C(OC(=O)C(C)C)OC(=O)NCC(C)F",
"CCCCC(CN(CC(=O)O)CC(=O)OCC)F",
"CCOC(=O)C(C(C)CNC(=O)OC(C)(C)C)F",
"CC(C)CC(C(=O)O)(N(C)C(=O)OC(C)(C)C)F",
"CCC(CCN(C)C(=O)OC(C)(C)C)(C(=O)O)F",
"CCC(C)C(... | [
0.07652760297060013,
0.0619632713496685,
0.05968335270881653,
0.054986562579870224,
0.0545954555273056,
0.04976000636816025,
0.04943785071372986,
0.04843517392873764,
0.048208653926849365,
0.04818856343626976,
0.04678364470601082,
0.04372549429535866,
0.04369618743658066,
0.042376160621643... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,430 | test | CN(C(=O)OC(C)(C)C)C(CC(C)(C)F)C(=O)O | [M-H]- | null | null | 262.14601 | 20 | null | null | 20 | 53 | 0.026304 | CCC(O)O.C1CC(N2C1CC3(C2)CC3F)(O)O | 0.053254 | [
"CCC(O)O.C1CC(N2C1CC3(C2)CC3F)(O)O",
"CC(C)(C)OC(=O)C(CC(C)(C)F)(C(=O)OC)N",
"CCOC(=O)C(C(C)CNC(=O)OC(C)(C)C)F",
"CC(C)(C)OC(=O)C(CC(C)(C)F)(C(=O)O)NC",
"CC(C)CC(C(=O)O)NC(=O)C(OC(C)(C)C)F",
"CCCCC(CC(=O)OCC)(C(=O)N(C)OC)F",
"CC(C)C(OC(=O)C(C)C)OC(=O)NCC(C)F",
"CCCCOC(=O)N(C)C(CC(C)(C)F)C(=O)O",
"CC... | [
0.05325356125831604,
0.04276324808597565,
0.041015177965164185,
0.04067090153694153,
0.03951670974493027,
0.038672760128974915,
0.038073863834142685,
0.03757299482822418,
0.03664622828364372,
0.03611217439174652,
0.032803308218717575,
0.03191477805376053,
0.03052000142633915,
0.02997236512... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,431 | test | CN(C(=O)OC(C)(C)C)C(CC(C)(C)F)C(=O)O | [M-H]- | null | null | 262.14601 | 60 | null | null | 44 | 53 | -0.016676 | C.CC(C)(C)OC(=O)N1CC(C2C1C(CO2)O)F | 0.05114 | [
"C.CC(C)(C)OC(=O)N1CC(C2C1C(CO2)O)F",
"CC(C)C(O)O.C1CC2CC(=CF)C(N2C1)(O)O",
"CC(C)(C)OC(=O)N1CC(C1)CC(CO)(CO)F",
"CC(C)(C)OC(=O)N1CCC(C(C1)F)(CO)CO",
"CC(C)(C)OC(=O)N1CCC(C(C1)F)(CO)OC",
"CC(C)(C)OC(=O)N1CC(CC1CC(O)OC)F",
"CC(C)(C)OC(=O)NC(CCCCCF)C(=O)O",
"CC(C)(C)OC(=O)N1CCC(C(C1)(CO)CO)F",
"CCOC(=... | [
0.05113983526825905,
0.04176485538482666,
0.023124855011701584,
0.022168012335896492,
0.02120555005967617,
0.020525583997368813,
0.019810041412711143,
0.016353584825992584,
0.01589283160865307,
0.014354806393384933,
0.012211683206260204,
0.012107336893677711,
0.00933158490806818,
0.0092393... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,432 | test | CN(C(=O)OC(C)(C)C)C(CC(C)(C)F)C(=O)O | [M-H]- | null | null | 262.14601 | 30 | null | null | 22 | 53 | 0.042689 | CCC(O)O.C1CC(N2C1CC3(C2)CC3F)(O)O | 0.057907 | [
"CCC(O)O.C1CC(N2C1CC3(C2)CC3F)(O)O",
"CC(C)C(OC(=O)C(C)C)OC(=O)NCC(C)F",
"CC(C)(C)OC(=O)C(CC(C)(C)F)(C(=O)OC)N",
"CCCCC(CC(=O)OCC)(C(=O)N(C)OC)F",
"CC(C)(C)OC(=O)C(CC(C)(C)F)(C(=O)O)NC",
"CC(C)CC(C(=O)O)NC(=O)C(OC(C)(C)C)F",
"CC(C(C)(C)F)C(C(=O)O)(C(=O)OC(C)(C)C)N",
"CCOC(=O)C(C(C)CNC(=O)OC(C)(C)C)F",... | [
0.057906679809093475,
0.05781136453151703,
0.05712522938847542,
0.05675499141216278,
0.05549272894859314,
0.054798875004053116,
0.05468422546982765,
0.05453300476074219,
0.053116343915462494,
0.052332937717437744,
0.048609234392642975,
0.0478866845369339,
0.04773400351405144,
0.04685344919... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,433 | test | CN(C(=O)OC(C)(C)C)C(CC(C)(C)F)C(=O)O | [M-H]- | null | null | 262.14601 | 20 | null | null | 19 | 53 | 0.030139 | CCOC(=O)C(C(C)CNC(=O)OC(C)(C)C)F | 0.046618 | [
"CCOC(=O)C(C(C)CNC(=O)OC(C)(C)C)F",
"CC(C)CC(C(=O)O)NC(=O)C(OC(C)(C)C)F",
"CCCCC(CC(=O)OCC)(C(=O)N(C)OC)F",
"CCCCOC(=O)N(C)C(CC(C)(C)F)C(=O)O",
"CC(C)C(OC(=O)C(C)C)OC(=O)NCC(C)F",
"CC(C)(C)OC(=O)C(CC(C)(C)F)(C(=O)OC)N",
"CC(C)(C)OC(=O)C(CC(C)(C)F)(C(=O)O)NC",
"CCCCOC(=O)OC(=O)C(CC(C)(C)F)NC",
"CCC(C... | [
0.046617694199085236,
0.04445245489478111,
0.04436402767896652,
0.04369165003299713,
0.041631683707237244,
0.04132150113582611,
0.039780016988515854,
0.03955194726586342,
0.037050556391477585,
0.03466185927391052,
0.03459881618618965,
0.03405885770916939,
0.0338439904153347,
0.033493641763... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,434 | test | CN(C(=O)OC(C)(C)C)C(CC(C)(C)F)C(=O)O | [M-H]- | null | null | 262.14601 | 30 | null | null | 22 | 53 | 0.042293 | CCC(O)O.C1CC(N2C1CC3(C2)CC3F)(O)O | 0.057582 | [
"CCC(O)O.C1CC(N2C1CC3(C2)CC3F)(O)O",
"CC(C)C(OC(=O)C(C)C)OC(=O)NCC(C)F",
"CC(C)(C)OC(=O)C(CC(C)(C)F)(C(=O)OC)N",
"CCCCC(CC(=O)OCC)(C(=O)N(C)OC)F",
"CC(C)(C)OC(=O)C(CC(C)(C)F)(C(=O)O)NC",
"CC(C(C)(C)F)C(C(=O)O)(C(=O)OC(C)(C)C)N",
"CC(C)CC(C(=O)O)NC(=O)C(OC(C)(C)C)F",
"CCOC(=O)C(C(C)CNC(=O)OC(C)(C)C)F",... | [
0.05758164823055267,
0.05696318298578262,
0.056953150779008865,
0.05556079000234604,
0.05535772070288658,
0.05449488013982773,
0.05443122610449791,
0.05405092239379883,
0.05277290195226669,
0.05150235816836357,
0.048023246228694916,
0.047639381140470505,
0.047493159770965576,
0.04642658680... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,435 | test | CN(C(=O)OC(C)(C)C)C(CC(C)(C)F)C(=O)O | [M-H]- | null | null | 262.14601 | 20 | null | null | 18 | 53 | 0.030731 | CCOC(=O)C(C(C)CNC(=O)OC(C)(C)C)F | 0.047001 | [
"CCOC(=O)C(C(C)CNC(=O)OC(C)(C)C)F",
"CC(C)CC(C(=O)O)NC(=O)C(OC(C)(C)C)F",
"CCCCOC(=O)N(C)C(CC(C)(C)F)C(=O)O",
"CC(C)(C)OC(=O)C(CC(C)(C)F)(C(=O)OC)N",
"CCCCC(CC(=O)OCC)(C(=O)N(C)OC)F",
"CC(C)(C)OC(=O)C(CC(C)(C)F)(C(=O)O)NC",
"CC(C)C(OC(=O)C(C)C)OC(=O)NCC(C)F",
"CCCCOC(=O)OC(=O)C(CC(C)(C)F)NC",
"CCC(C... | [
0.04700066149234772,
0.04582979530096054,
0.042655568569898605,
0.04241231456398964,
0.04226791113615036,
0.041099727153778076,
0.040541715919971466,
0.03815898671746254,
0.03758017718791962,
0.03556731715798378,
0.035395536571741104,
0.03499843552708626,
0.03482178598642349,
0.03405735641... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,436 | test | CN(C(=O)OC(C)(C)C)C(CC(C)(C)F)C(=O)O | [M-H]- | null | null | 262.14601 | 60 | null | null | 44 | 53 | -0.016656 | C.CC(C)(C)OC(=O)N1CC(C2C1C(CO2)O)F | 0.051103 | [
"C.CC(C)(C)OC(=O)N1CC(C2C1C(CO2)O)F",
"CC(C)C(O)O.C1CC2CC(=CF)C(N2C1)(O)O",
"CC(C)(C)OC(=O)N1CC(C1)CC(CO)(CO)F",
"CC(C)(C)OC(=O)N1CCC(C(C1)F)(CO)CO",
"CC(C)(C)OC(=O)N1CCC(C(C1)F)(CO)OC",
"CC(C)(C)OC(=O)N1CC(CC1CC(O)OC)F",
"CC(C)(C)OC(=O)NC(CCCCCF)C(=O)O",
"CC(C)(C)OC(=O)N1CCC(C(C1)(CO)CO)F",
"CCOC(=... | [
0.05110326036810875,
0.04182642325758934,
0.023128582164645195,
0.02217680588364601,
0.021223559975624084,
0.020557435229420662,
0.019880453124642372,
0.016358710825443268,
0.015906892716884613,
0.014369109645485878,
0.012186853215098381,
0.01209013070911169,
0.00933460146188736,
0.0092515... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,437 | test | CCC(O)CCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | [M+FA]- | null | null | 325.15041 | 20 | null | null | 156 | 235 | -0.00952 | C1COC(CC1O)CO.C1C(CC(OC1CO)O)O | 0.052506 | [
"C1COC(CC1O)CO.C1C(CC(OC1CO)O)O",
"CCC=O.CC(CO)C=O.CC(CO)C(=O)O.C=O",
"CC(C)CC(=O)C.C(C(C(C(C(=O)CO)O)O)O)O",
"C=CCOCC=C.C(C(C(C(C(CO)O)O)O)O)O",
"C.C.CC1CC(=O)CC(=O)O1.CC(=O)CC(=O)O.O",
"CC(=O)C.CC(=O)C.C(C(C=O)O)C(C(CO)O)O",
"CC(C)(CO)CO.CO.C=CC(=O)O.C=CC(=O)O",
"CC(=O)C(C(C(C(C(COC)O)OC)OC)OC)O",
... | [
0.05250592902302742,
0.05156143754720688,
0.0489082932472229,
0.04609037563204765,
0.043563321232795715,
0.04240388795733452,
0.04006636142730713,
0.03940755873918533,
0.03483811020851135,
0.03466493636369705,
0.03429589048027992,
0.0338742770254612,
0.033393751829862595,
0.032625753432512... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,438 | test | CCC(O)CCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | [M+FA]- | null | null | 325.15041 | 60 | null | null | 95 | 235 | 0.014126 | CC(C)CCCCCCCOOOOOOOC=C | 0.04749 | [
"CC(C)CCCCCCCOOOOOOOC=C",
"CC(=O)CCCCOC(C(C(C(CCO)O)O)O)O",
"C(CCC(=O)O)CC(=O)O.C(CC(CO)CO)CO",
"CC(CC(CC(CC(CC(CC(=O)O)O)O)O)O)O",
"CCOCCC(COC(=O)O)OCCOCCOC",
"CCCC(=O)OCCOCC(COCC(CO)O)O",
"C.C.C#CC(CO)(CO)O.C#CC(CO)(C(O)O)O",
"CC(=O)OCCCCOC(=O)C.C(COCCO)O",
"CC(=O)C(C)(C)OCC(C(C(C(COC)O)O)O)O",
... | [
0.04748972877860069,
0.045842401683330536,
0.045339152216911316,
0.041577115654945374,
0.03926444053649902,
0.03880462795495987,
0.037689849734306335,
0.03724496066570282,
0.036468032747507095,
0.03527024760842323,
0.03510875254869461,
0.034793224185705185,
0.033213093876838684,
0.03284111... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,439 | test | CCC(O)CCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | [M+FA]- | null | null | 325.15041 | 20 | null | null | 95 | 235 | 0.014126 | CC(C)CCCCCCCOOOOOOOC=C | 0.04749 | [
"CC(C)CCCCCCCOOOOOOOC=C",
"CC(=O)CCCCOC(C(C(C(CCO)O)O)O)O",
"C(CCC(=O)O)CC(=O)O.C(CC(CO)CO)CO",
"CC(CC(CC(CC(CC(CC(=O)O)O)O)O)O)O",
"CCOCCC(COC(=O)O)OCCOCCOC",
"CCCC(=O)OCCOCC(COCC(CO)O)O",
"C.C.C#CC(CO)(CO)O.C#CC(CO)(C(O)O)O",
"CC(=O)OCCCCOC(=O)C.C(COCCO)O",
"CC(=O)C(C)(C)OCC(C(C(C(COC)O)O)O)O",
... | [
0.04748972877860069,
0.045842401683330536,
0.045339152216911316,
0.041577115654945374,
0.03926444053649902,
0.03880462795495987,
0.037689849734306335,
0.03724496066570282,
0.036468032747507095,
0.03527024760842323,
0.03510875254869461,
0.034793224185705185,
0.033213093876838684,
0.03284111... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,440 | test | O=C1C=CC(=O)C(c2c(Cl)ccc(Cl)c2)=C1 | [M-H]- | null | null | 250.96721 | 20 | null | null | 2 | 58 | 0.093718 | C1=CC=C(C=C1)C2=C(C(=O)C=C(C2=O)Cl)Cl | 0.105894 | [
"C1=CC=C(C=C1)C2=C(C(=O)C=C(C2=O)Cl)Cl",
"O=C1C=CC(=O)C(c2c(Cl)ccc(Cl)c2)=C1",
"C1=CC=C(C=C1)C2=CC(=O)C(=C(C2=O)Cl)Cl",
"C1=CC(=CC=C1C2=CC(=O)C=C(C2=O)Cl)Cl",
"C1=CC=C(C=C1)C2=C(C(=O)C(=CC2=O)Cl)Cl",
"C1=CC=CC(=C2C(=O)C(=C(C2=O)Cl)Cl)C=C1",
"C1=CC(=C(C=C1C=C2C(=O)C=CC2=O)Cl)Cl",
"C1=CC=C2C(=C1)C(=O)C(... | [
0.10589434951543808,
0.09371795505285263,
0.09201490879058838,
0.08275529742240906,
0.08235099911689758,
0.07671976834535599,
0.07131398469209671,
0.07083476334810257,
0.0684201717376709,
0.06440187245607376,
0.06409488618373871,
0.06305541098117828,
0.06128380447626114,
0.0608901679515838... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,441 | test | O=C1C=CC(=O)C(c2c(Cl)ccc(Cl)c2)=C1 | [M-H]- | null | null | 250.96721 | 20 | null | null | 2 | 58 | 0.094155 | C1=CC=C(C=C1)C2=C(C(=O)C=C(C2=O)Cl)Cl | 0.105954 | [
"C1=CC=C(C=C1)C2=C(C(=O)C=C(C2=O)Cl)Cl",
"O=C1C=CC(=O)C(c2c(Cl)ccc(Cl)c2)=C1",
"C1=CC=C(C=C1)C2=CC(=O)C(=C(C2=O)Cl)Cl",
"C1=CC(=CC=C1C2=CC(=O)C=C(C2=O)Cl)Cl",
"C1=CC=C(C=C1)C2=C(C(=O)C(=CC2=O)Cl)Cl",
"C1=CC=CC(=C2C(=O)C(=C(C2=O)Cl)Cl)C=C1",
"C1=CC(=C(C=C1C=C2C(=O)C=CC2=O)Cl)Cl",
"C1=CC=C2C(=C1)C(=O)C(... | [
0.10595384985208511,
0.0941554382443428,
0.0918324813246727,
0.08238085359334946,
0.08224229514598846,
0.07620749622583389,
0.07116614282131195,
0.07064299285411835,
0.06806574016809464,
0.06423483043909073,
0.06371929496526718,
0.0627574771642685,
0.06099585071206093,
0.06090031936764717,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,442 | test | O=C1C=CC(=O)C(c2c(Cl)ccc(Cl)c2)=C1 | [M-H]- | null | null | 250.96721 | 60 | null | null | 4 | 58 | 0.088795 | C1=CC=C(C=C1)C2=C(C(=O)C=C(C2=O)Cl)Cl | 0.096537 | [
"C1=CC=C(C=C1)C2=C(C(=O)C=C(C2=O)Cl)Cl",
"C1=CC=C(C=C1)C2=CC(=O)C(=C(C2=O)Cl)Cl",
"C1=CC=CC(=C2C(=O)C(=C(C2=O)Cl)Cl)C=C1",
"O=C1C=CC(=O)C(c2c(Cl)ccc(Cl)c2)=C1",
"C1=CC=C(C=C1)C2=C(C(=O)C(=CC2=O)Cl)Cl",
"C1=CC(=CC=C1C2=CC(=O)C=C(C2=O)Cl)Cl",
"C1=CC=C2C(=C1)C(=O)C(=CC=C(Cl)Cl)C2=O",
"C1=CC(=O)C(=C2C=C(C... | [
0.09653732925653458,
0.0935923233628273,
0.09033577144145966,
0.08879504352807999,
0.08692567050457001,
0.0804426372051239,
0.07966961711645126,
0.07143989205360413,
0.06745068728923798,
0.065526582300663,
0.06490223854780197,
0.06485706567764282,
0.06347116082906723,
0.06266380846500397,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,443 | test | O=C1C=CC(=O)C(c2c(Cl)ccc(Cl)c2)=C1 | [M-H]- | null | null | 250.96721 | 20 | null | null | 2 | 58 | 0.094801 | C1=CC=C(C=C1)C2=C(C(=O)C=C(C2=O)Cl)Cl | 0.105835 | [
"C1=CC=C(C=C1)C2=C(C(=O)C=C(C2=O)Cl)Cl",
"O=C1C=CC(=O)C(c2c(Cl)ccc(Cl)c2)=C1",
"C1=CC=C(C=C1)C2=CC(=O)C(=C(C2=O)Cl)Cl",
"C1=CC=C(C=C1)C2=C(C(=O)C(=CC2=O)Cl)Cl",
"C1=CC(=CC=C1C2=CC(=O)C=C(C2=O)Cl)Cl",
"C1=CC=CC(=C2C(=O)C(=C(C2=O)Cl)Cl)C=C1",
"C1=CC(=C(C=C1C=C2C(=O)C=CC2=O)Cl)Cl",
"C1=CC=C2C(=C1)C(=O)C(... | [
0.10583468526601791,
0.09480087459087372,
0.09138654172420502,
0.08199194818735123,
0.08143611252307892,
0.07549518346786499,
0.07071614265441895,
0.07042504847049713,
0.06737881898880005,
0.06375843286514282,
0.06284300982952118,
0.062027428299188614,
0.06104584038257599,
0.06027835980057... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,444 | test | O=C1C=CC(=O)C(c2c(Cl)ccc(Cl)c2)=C1 | [M-H]- | null | null | 250.96721 | 45 | null | null | 4 | 58 | 0.092463 | C1=CC=C(C=C1)C2=C(C(=O)C=C(C2=O)Cl)Cl | 0.101764 | [
"C1=CC=C(C=C1)C2=C(C(=O)C=C(C2=O)Cl)Cl",
"C1=CC=C(C=C1)C2=CC(=O)C(=C(C2=O)Cl)Cl",
"C1=CC=CC(=C2C(=O)C(=C(C2=O)Cl)Cl)C=C1",
"O=C1C=CC(=O)C(c2c(Cl)ccc(Cl)c2)=C1",
"C1=CC=C(C=C1)C2=C(C(=O)C(=CC2=O)Cl)Cl",
"C1=CC=C2C(=C1)C(=O)C(=CC=C(Cl)Cl)C2=O",
"C1=CC(=CC=C1C2=CC(=O)C=C(C2=O)Cl)Cl",
"C1=CC(=O)C(=C2C=C(C... | [
0.101763516664505,
0.09835352003574371,
0.09650535881519318,
0.09246274083852768,
0.09141504764556885,
0.0847262293100357,
0.08398754894733429,
0.07680265605449677,
0.07325318455696106,
0.06931903213262558,
0.06926961243152618,
0.0683203861117363,
0.06758539378643036,
0.06697098910808563,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,445 | test | O=C(O)c1cc(Oc2c(F)cc(F)cc2)ncc1 | [M-H]- | null | null | 250.03212 | 20 | null | null | 1 | 209 | 0.116477 | O=C(O)c1cc(Oc2c(F)cc(F)cc2)ncc1 | 0.116477 | [
"O=C(O)c1cc(Oc2c(F)cc(F)cc2)ncc1",
"C=CN1C=C(C(=O)C2=C1C=C(C=C2F)F)C(=O)O",
"C1=CC=C2C(=C1)C=CN=C2C(=O)C(C(=O)O)(F)F",
"C1=CC(=C(C=C1F)C2=CNC(=O)C=C2C(=O)O)F",
"CC1N2C=C(C(=O)C3=CC(=C(C(=C32)O1)F)F)C=O",
"C1=CC(=C(C=C1F)C2=CC(=CNC2=O)C(=O)O)F",
"C=CN1C=C(C(=O)C2=CC(=C(C=C21)F)F)C(=O)O",
"C1=C(C=C(C=C1... | [
0.11647684127092361,
0.11477497965097427,
0.10691626369953156,
0.10401033610105515,
0.10311086475849152,
0.10180860757827759,
0.09990484267473221,
0.09895769506692886,
0.09845810383558273,
0.09800517559051514,
0.09785662591457367,
0.09716185182332993,
0.09709183126688004,
0.096679769456386... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,446 | test | O=C(O)c1cc(Oc2c(F)cc(F)cc2)ncc1 | [M-H]- | null | null | 250.03212 | 20 | null | null | 1 | 209 | 0.090683 | O=C(O)c1cc(Oc2c(F)cc(F)cc2)ncc1 | 0.090683 | [
"O=C(O)c1cc(Oc2c(F)cc(F)cc2)ncc1",
"C=CN1C=C(C(=O)C2=C1C=C(C=C2F)F)C(=O)O",
"C1=C(C=C(C=C1F)F)C(=O)C2=CNC(=C2)C(=O)O",
"C1=CC(=C(C=C1F)F)C(=O)C2=CNC(=C2)C(=O)O",
"C=CN1C=C(C(=O)C2=CC(=C(C=C21)F)F)C(=O)O",
"C1=CC(=C(C=C1F)C2=CC(=CNC2=O)C(=O)O)F",
"C1=CC(=C(C=C1F)C2=CNC(=O)C=C2C(=O)O)F",
"C1=CC(=C(C=C1F... | [
0.09068319201469421,
0.07857586443424225,
0.07831310480833054,
0.07804612070322037,
0.07680828124284744,
0.0743909478187561,
0.07418015599250793,
0.07377788424491882,
0.0732775628566742,
0.07314253598451614,
0.07264167815446854,
0.07190341502428055,
0.07177726179361343,
0.07164056599140167... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
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