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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
505,447 | test | COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1 | [M-H]- | null | null | 307.05065 | 30 | null | null | 174 | 1,363 | 0.077647 | C1=CC=C2C(=C1)N=C(S2)NC(=O)NCC(=O)NCC(=O)O | 0.1339 | [
"C1=CC=C2C(=C1)N=C(S2)NC(=O)NCC(=O)NCC(=O)O",
"CN1C(=N)C(C(=O)N(C1=O)C)C(=S)NC(=O)C2=CC=CO2",
"C1=CC(=NC=C1C(=O)O)S(=O)(=O)N(CCC#N)CCC#N",
"C1=CC2=C(C=C1NC(=O)NCC(=O)NCC(=O)O)SC=N2",
"CC1=C(SC(=N1)NC(=O)CN2C(=O)C=CC(=O)N2)C(=O)C",
"C1=CC2=C(C=C1C(=O)NCC(=O)NCC(=O)O)SC(=N2)N",
"COC(=O)C1=CC(=C(C=C1)S(=O)... | [
0.13389979302883148,
0.13114437460899353,
0.12946246564388275,
0.12745524942874908,
0.1184120774269104,
0.1163916140794754,
0.11464347690343857,
0.11441902816295624,
0.11360065639019012,
0.11323907971382141,
0.11183253675699234,
0.11147575080394745,
0.11036090552806854,
0.10724038630723953... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,448 | test | COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1 | [M-H]- | null | null | 307.05065 | 20 | null | null | 299 | 1,363 | 0.064248 | CN1C(=N)C(C(=O)N(C1=O)C)C(=S)NC(=O)C2=CC=CO2 | 0.13766 | [
"CN1C(=N)C(C(=O)N(C1=O)C)C(=S)NC(=O)C2=CC=CO2",
"C1=CC=C2C(=C1)N=C(S2)NC(=O)NCC(=O)NCC(=O)O",
"C1=CC2=C(C=C1NC(=O)NCC(=O)NCC(=O)O)SC=N2",
"C1=CC(=NC=C1C(=O)O)S(=O)(=O)N(CCC#N)CCC#N",
"CC1=C(SC(=N1)NC(=O)CN2C(=O)C=CC(=O)N2)C(=O)C",
"CN1C(=C(C(=O)NC1=O)C(=O)CSC2=CC=CC=[N+]2[O-])N",
"COC1=CC=CC=C1N=C(N)SC2... | [
0.13766030967235565,
0.12806159257888794,
0.12160150706768036,
0.11359389126300812,
0.11287902295589447,
0.11212402582168579,
0.11199162900447845,
0.11019565910100937,
0.10845187306404114,
0.10766240209341049,
0.10749383270740509,
0.10637329518795013,
0.10494702309370041,
0.104601785540580... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,449 | test | COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1 | [M+H]+ | null | null | 309.0652 | 20 | null | null | 241 | 1,363 | 0.068464 | C1=CC=C2C(=C1)N=C(S2)NC(=O)NCC(=O)NCC(=O)O | 0.119881 | [
"C1=CC=C2C(=C1)N=C(S2)NC(=O)NCC(=O)NCC(=O)O",
"C1=CC(=NC=C1C(=O)O)S(=O)(=O)N(CCC#N)CCC#N",
"C1=CC(=CC(=C1)S(=O)(=O)N(CCC#N)CCC#N)[N+](=O)[O-]",
"C1=CC(=CC=C1[N+](=O)[O-])S(=O)(=O)N(CCC#N)CCC#N",
"C1=CC2=C(C=C1NC(=O)NCC(=O)NCC(=O)O)SC=N2",
"C1C(CN1C(=O)CN2C(=O)C=CC=N2)N3C(=O)CSC3=O",
"C1=CC2=C(C=C1N)N=C(... | [
0.1198805570602417,
0.11486749351024628,
0.11385545134544373,
0.11069317907094955,
0.11045869439840317,
0.11019603908061981,
0.10581640899181366,
0.10410289466381073,
0.10396568477153778,
0.10363893210887909,
0.1034700870513916,
0.10340400040149689,
0.10322613269090652,
0.1030491515994072,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,450 | test | COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1 | [M+H]+ | null | null | 309.0652 | 20 | null | null | 168 | 1,363 | 0.068496 | C1=CC(=NC=C1C(=O)O)S(=O)(=O)N(CCC#N)CCC#N | 0.125748 | [
"C1=CC(=NC=C1C(=O)O)S(=O)(=O)N(CCC#N)CCC#N",
"C1=CC=C2C(=C1)N=C(S2)NC(=O)NCC(=O)NCC(=O)O",
"C1=CC(=CC(=C1)S(=O)(=O)N(CCC#N)CCC#N)[N+](=O)[O-]",
"C1=CC(=CC=C1[N+](=O)[O-])S(=O)(=O)N(CCC#N)CCC#N",
"C1=CC2=C(C=C1NC(=O)NCC(=O)NCC(=O)O)SC=N2",
"C1=CC=C(C(=C1)[N+](=O)[O-])S(=O)(=O)N(CCC#N)CCC#N",
"COC(=O)C1=C... | [
0.1257478892803192,
0.1227119192481041,
0.12131927907466888,
0.12060429155826569,
0.1163390576839447,
0.11338309943675995,
0.11191025376319885,
0.1109614372253418,
0.1067282035946846,
0.10336721688508987,
0.10155594348907471,
0.09900493919849396,
0.09868108481168747,
0.09761198610067368,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,451 | test | COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1 | [M+H]+ | null | null | 309.0652 | 60 | null | null | 97 | 1,363 | 0.072868 | C1=CC(=NC=C1C(=O)O)S(=O)(=O)N(CCC#N)CCC#N | 0.122385 | [
"C1=CC(=NC=C1C(=O)O)S(=O)(=O)N(CCC#N)CCC#N",
"C1=CC(=CC(=C1)S(=O)(=O)N(CCC#N)CCC#N)[N+](=O)[O-]",
"C1=CC(=CC=C1[N+](=O)[O-])S(=O)(=O)N(CCC#N)CCC#N",
"C1=CC=C2C(=C1)N=C(S2)NC(=O)NCC(=O)NCC(=O)O",
"C1=CC=C(C(=C1)[N+](=O)[O-])S(=O)(=O)N(CCC#N)CCC#N",
"COC(=O)C1=CC(=C(C=C1)S(=O)(=O)N(CC#N)CC#N)N",
"C1=CC2=C... | [
0.12238472700119019,
0.1212356686592102,
0.11731906235218048,
0.115512415766716,
0.10880517214536667,
0.10864444077014923,
0.10661362111568451,
0.10339882969856262,
0.10288137197494507,
0.10067874938249588,
0.1002868115901947,
0.09900962561368942,
0.09610407054424286,
0.09511759877204895,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,452 | test | COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1 | [M+H]+ | null | null | 309.0652 | 15 | null | null | 29 | 1,363 | 0.073803 | C1=CC=C2C(=C1)N=C(S2)NC(=O)NCC(=O)NCC(=O)O | 0.097681 | [
"C1=CC=C2C(=C1)N=C(S2)NC(=O)NCC(=O)NCC(=O)O",
"C1=CC(=NC=C1C(=O)O)S(=O)(=O)N(CCC#N)CCC#N",
"C1C(CN1C(=O)CN2C(=O)C=CC=N2)N3C(=O)CSC3=O",
"C1=CC(=CC(=C1)S(=O)(=O)N(CCC#N)CCC#N)[N+](=O)[O-]",
"C=CCNC(=O)NC(=O)CN1C(=O)OC(=N1)C2=CC=CS2",
"CN1C(=N)C(C(=O)N(C1=O)C)C(=S)NC(=O)C2=CC=CO2",
"C1=CC(=CC=C1[N+](=O)[O... | [
0.09768116474151611,
0.09589073061943054,
0.09479937702417374,
0.09395329654216766,
0.09080768376588821,
0.09006646275520325,
0.08957654982805252,
0.08724187314510345,
0.08662601560354233,
0.08384764194488525,
0.0828564316034317,
0.08285558968782425,
0.08243085443973541,
0.0823138803243637... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,453 | test | COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1 | [M+H]+ | null | null | 309.0652 | 20 | null | null | 45 | 1,363 | 0.071876 | C1=CC=C2C(=C1)N=C(S2)NC(=O)NCC(=O)NCC(=O)O | 0.102977 | [
"C1=CC=C2C(=C1)N=C(S2)NC(=O)NCC(=O)NCC(=O)O",
"C1=CC(=NC=C1C(=O)O)S(=O)(=O)N(CCC#N)CCC#N",
"C1=CC(=CC(=C1)S(=O)(=O)N(CCC#N)CCC#N)[N+](=O)[O-]",
"CN1C(=N)C(C(=O)N(C1=O)C)C(=S)NC(=O)C2=CC=CO2",
"C1C(CN1C(=O)CN2C(=O)C=CC=N2)N3C(=O)CSC3=O",
"C1=CC(=CC=C1[N+](=O)[O-])S(=O)(=O)N(CCC#N)CCC#N",
"C1=CC2=C(C=C1NC... | [
0.10297740250825882,
0.10216820240020752,
0.09879998117685318,
0.0965099185705185,
0.09585297852754593,
0.09555168449878693,
0.09316574037075043,
0.09139729291200638,
0.08889637887477875,
0.08787377178668976,
0.08781622350215912,
0.08564898371696472,
0.08443303406238556,
0.0840242207050323... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,454 | test | Cc1nc(Nc2nc(-c3c[nH]nc3)c(C)s2)ncc1 | [M+H]+ | null | null | 273.09169 | 20 | null | null | 528 | 682 | 0.130801 | C1C(CN1C2=NC=C(N3C2=NN=C3)C4=CC=CS4)N | 0.178801 | [
"C1C(CN1C2=NC=C(N3C2=NN=C3)C4=CC=CS4)N",
"C1CN2C(=CC(=N2)N)CN1C3=NC=NC4=C3SC=C4",
"C1CC1C(C2=NN3C(=NN=C3S2)C4=CN=CC=C4)N",
"CN1CC2=C(C3=C1SC(=N3)N4C=CC=N4)N(C=N2)C",
"CN1N=C(N=N1)CN2C=CC3=C2C=CC(=C3)C(=S)N",
"C1CC(C1)(C2=NN3C(=NN=C3S2)C4=CN=CC=C4)N",
"C1CNCC1C2=NN3C(=NN=C3S2)C4=CN=CC=C4",
"CN1C=CC(=N1... | [
0.17880117893218994,
0.1785140186548233,
0.17842385172843933,
0.17688018083572388,
0.17648003995418549,
0.17641186714172363,
0.17543712258338928,
0.17409741878509521,
0.1729349046945572,
0.17213276028633118,
0.17203569412231445,
0.17133118212223053,
0.17076833546161652,
0.17033520340919495... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,455 | test | Cc1nc(Nc2nc(-c3c[nH]nc3)c(C)s2)ncc1 | [M+H]+ | null | null | 273.09169 | 20 | null | null | 587 | 682 | 0.148655 | C1CN2C(=CC(=N2)N)CN1C3=NC=NC4=C3SC=C4 | 0.202472 | [
"C1CN2C(=CC(=N2)N)CN1C3=NC=NC4=C3SC=C4",
"CN1N=C(N=N1)CN2C=CC3=C2C=CC(=C3)C(=S)N",
"C1C(CN1C2=NC=C(N3C2=NN=C3)C4=CC=CS4)N",
"C1CC1C(C2=NN3C(=NN=C3S2)C4=CN=CC=C4)N",
"C1CC(C1)(C2=NN3C(=NN=C3S2)C4=CN=CC=C4)N",
"CN1CC2=C(C3=C1SC(=N3)N4C=CC=N4)N(C=N2)C",
"CC1=NN=C(N1C)SC2=NC=NC3=C2C=CC(=C3)N",
"CN1C=CC(=N... | [
0.20247234404087067,
0.2022572010755539,
0.20168332755565643,
0.19898740947246552,
0.19856806099414825,
0.19810734689235687,
0.19635513424873352,
0.19615408778190613,
0.19487729668617249,
0.19482451677322388,
0.19475093483924866,
0.1945604830980301,
0.19416579604148865,
0.1931086778640747,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,456 | test | Cc1nc(Nc2nc(-c3c[nH]nc3)c(C)s2)ncc1 | [M+H]+ | null | null | 273.09169 | 60 | null | null | 678 | 682 | 0.05869 | CN1C=NC(=N1)CN2C(=NNC2=S)C3=CC=CC=C3 | 0.128651 | [
"CN1C=NC(=N1)CN2C(=NNC2=S)C3=CC=CC=C3",
"CN1C=CN=C1CN2C(=NNC2=S)C3=CC=NC=C3",
"CN1C=NN=C1CN2C(=NNC2=S)C3=CC=CC=C3",
"CN1C=CC(=N1)CN2C(=NNC2=S)C3=CC=NC=C3",
"CN1C=CN=C1CN2C(=NNC2=S)C3=CN=CC=C3",
"CN1C=CC(=N1)CN2C(=NNC2=S)C3=CN=CC=C3",
"CN1C(=CC=N1)CN2C(=NNC2=S)C3=CC=NC=C3",
"C1=CN=CC=C1CC2=NC(=NN2)CC3=... | [
0.1286514699459076,
0.12797071039676666,
0.12748217582702637,
0.12744218111038208,
0.12715499103069305,
0.1263260394334793,
0.12422636896371841,
0.12375805526971817,
0.12371762841939926,
0.1235433965921402,
0.12316025048494339,
0.12314136326313019,
0.12222206592559814,
0.12218727171421051,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,457 | test | Cc1nc(Nc2nc(-c3c[nH]nc3)c(C)s2)ncc1 | [M+H]+ | null | null | 273.09169 | 20 | null | null | 1 | 682 | 0.118816 | Cc1nc(Nc2nc(-c3c[nH]nc3)c(C)s2)ncc1 | 0.118816 | [
"Cc1nc(Nc2nc(-c3c[nH]nc3)c(C)s2)ncc1",
"CN(C)C=NC1=NN2C(=CC=NC2=N1)C3=CC=CS3",
"C1=CC=C(C=C1)CN2C(=NNC2=S)CN3C=NC=N3",
"CC(C)N1C(=NN=N1)SC2=NC3=CC=CC=C3N=C2",
"C1=CC=C(C=C1)N2C(=NN=N2)NCCC3=NC=CS3",
"CC1=CCN2C(=NC(=N2)C3=CC=NC=C3)N1C(=S)N",
"C1=CC=C(C=C1)N2C(=NN=N2)CNCC3=CN=CS3",
"CN1C=CC(=N1)CN2C(=NN... | [
0.11881620436906815,
0.08819104731082916,
0.087833471596241,
0.08754932135343552,
0.08747440576553345,
0.08723297715187073,
0.08712081611156464,
0.08695513010025024,
0.08642947673797607,
0.08635949343442917,
0.0862499326467514,
0.08532987534999847,
0.08511492609977722,
0.0850958600640297,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,458 | test | Cc1nc(Nc2nc(-c3c[nH]nc3)c(C)s2)ncc1 | [M+H]+ | null | null | 273.09169 | 60 | null | null | 678 | 682 | 0.057354 | CN1C=NC(=N1)CN2C(=NNC2=S)C3=CC=CC=C3 | 0.127477 | [
"CN1C=NC(=N1)CN2C(=NNC2=S)C3=CC=CC=C3",
"CN1C=CN=C1CN2C(=NNC2=S)C3=CC=NC=C3",
"CN1C=NN=C1CN2C(=NNC2=S)C3=CC=CC=C3",
"CN1C=CC(=N1)CN2C(=NNC2=S)C3=CC=NC=C3",
"CN1C=CN=C1CN2C(=NNC2=S)C3=CN=CC=C3",
"CN1C=CC(=N1)CN2C(=NNC2=S)C3=CN=CC=C3",
"CN1C(=CC=N1)CN2C(=NNC2=S)C3=CC=NC=C3",
"C1=CC=C(C=C1)CN2C(=NNC2=S)C... | [
0.1274767518043518,
0.12677974998950958,
0.12630343437194824,
0.12617748975753784,
0.12587100267410278,
0.12501226365566254,
0.12295597791671753,
0.12269681692123413,
0.12225686758756638,
0.122105173766613,
0.12200295925140381,
0.12177710980176926,
0.12080803513526917,
0.12079562991857529,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,459 | test | COc1c(OC)c(OC)c2oc(=O)ccc2c1 | [M+H]+ | null | null | 237.07575 | 20 | null | null | 602 | 1,815 | 0.098363 | Cc1c(O)c(C)c2oc(CO)cc(=O)c2c1O | 0.177496 | [
"Cc1c(O)c(C)c2oc(CO)cc(=O)c2c1O",
"CC(C)c1c(O)c2ccc(O)c(O)c2oc1=O",
"Cc1oc(=O)c2c(O)c(C)c(O)cc2c1CO",
"COC1=C(OC)C(=O)C2C3C=CC(O3)C2C1=O",
"COc1ccc2c(O)cc(OC)c(O)c2c1O",
"CCCc1c(O)c2ccc(O)c(O)c2oc1=O",
"CC(O)Cc1cc2cc(O)cc(O)c2c(=O)o1",
"CC(O)Cc1cc2cc(O)c(O)cc2c(=O)o1",
"COc1c(O)c(C)c2oc(C)cc(=O)c2c1... | [
0.17749615013599396,
0.17574146389961243,
0.17565292119979858,
0.17420679330825806,
0.1729578673839569,
0.172565758228302,
0.17081323266029358,
0.17079569399356842,
0.17069818079471588,
0.1705879271030426,
0.17035357654094696,
0.16856655478477478,
0.1672176867723465,
0.1671309918165207,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,460 | test | COc1c(OC)c(OC)c2oc(=O)ccc2c1 | [M+H]+ | null | null | 237.07575 | 20 | null | null | 582 | 1,815 | 0.095406 | Cc1c(O)c(C)c2oc(CO)cc(=O)c2c1O | 0.176448 | [
"Cc1c(O)c(C)c2oc(CO)cc(=O)c2c1O",
"CC(C)c1c(O)c2ccc(O)c(O)c2oc1=O",
"Cc1oc(=O)c2c(O)c(C)c(O)cc2c1CO",
"COC1=C(OC)C(=O)C2C3C=CC(O3)C2C1=O",
"CCCc1c(O)c2ccc(O)c(O)c2oc1=O",
"COc1c(O)c(C)c2oc(C)cc(=O)c2c1O",
"COc1ccc2c(O)cc(OC)c(O)c2c1O",
"CC(O)Cc1cc2cc(O)cc(O)c2c(=O)o1",
"CC1c2ccc(O)c(O)c2C(=O)CC1C(=O... | [
0.17644824087619781,
0.17580267786979675,
0.17530591785907745,
0.1720278412103653,
0.17171058058738708,
0.17096199095249176,
0.17004436254501343,
0.16881594061851501,
0.1687527596950531,
0.1684124916791916,
0.1680763214826584,
0.16784144937992096,
0.16696754097938538,
0.16663682460784912,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,461 | test | COc1c(OC)c(OC)c2oc(=O)ccc2c1 | [M+H]+ | null | null | 237.07575 | 60 | null | null | 486 | 1,815 | 0.125838 | CC(C)Oc1ccc2c(O)c(O)c(=O)oc2c1 | 0.171114 | [
"CC(C)Oc1ccc2c(O)c(O)c(=O)oc2c1",
"CCOC(=O)C1CC(=O)c2ccc(O)cc2O1",
"COc1ccc2cc(OC)c(=O)oc2c1OC",
"COC(=O)C1CC(=O)c2c(O)ccc(O)c2C1",
"COc1cc2cc(CO)c(=O)oc2cc1OC",
"COC(=O)C1C=Cc2c(ccc(O)c2OC)O1",
"COc1cc2cc(OC)c(=O)oc2cc1OC",
"COc1cc(C)c2c(O)cc(=O)oc2c1OC",
"COC(=O)C1CC(=O)c2cc(OC)ccc2O1",
"CC(C)Oc... | [
0.17111359536647797,
0.16445192694664001,
0.16409094631671906,
0.16297107934951782,
0.1620696485042572,
0.16128194332122803,
0.16085587441921234,
0.15995575487613678,
0.15969178080558777,
0.15967997908592224,
0.15912047028541565,
0.15798403322696686,
0.15794698894023895,
0.1567980200052261... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,462 | test | COc1c(OC)c(OC)c2oc(=O)ccc2c1 | [M+H]+ | null | null | 237.07575 | 20 | null | null | 331 | 1,815 | 0.061148 | CC(C)c1c(O)c2ccc(O)c(O)c2oc1=O | 0.11987 | [
"CC(C)c1c(O)c2ccc(O)c(O)c2oc1=O",
"CCCc1c(O)c2ccc(O)c(O)c2oc1=O",
"Cc1c(O)c(C)c2oc(CO)cc(=O)c2c1O",
"COc1cc(OC)c2c(c1)C(=O)CC2C(=O)O",
"COc1c(O)c(C)c2oc(C)cc(=O)c2c1O",
"CCOC(=O)c1oc2ccc(O)c(O)c2c1C",
"Cc1c(C(=O)O)cc(C2CC2)c(O)c1C(=O)O",
"COc1cc(OC)c(-c2c(O)c2=O)c(OC)c1",
"CC(O)Cc1cc2cc(O)cc(O)c2c(=... | [
0.11987043172121048,
0.11852018535137177,
0.11314687132835388,
0.11192094534635544,
0.1106879785656929,
0.1100582703948021,
0.10978101193904877,
0.10586214810609818,
0.10517090559005737,
0.10494665056467056,
0.10482610762119293,
0.10465454310178757,
0.10354569554328918,
0.10221336781978607... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,463 | test | COc1c(OC)c(OC)c2oc(=O)ccc2c1 | [M+H]+ | null | null | 237.07575 | 45 | null | null | 470 | 1,815 | 0.099814 | CCCc1c(O)c2ccc(O)c(O)c2oc1=O | 0.174902 | [
"CCCc1c(O)c2ccc(O)c(O)c2oc1=O",
"CC(C)c1c(O)c2ccc(O)c(O)c2oc1=O",
"CC(O)Cc1cc2cc(O)c(O)cc2c(=O)o1",
"CC(O)Cc1cc2cc(O)cc(O)c2c(=O)o1",
"Cc1c(O)c(C)c2oc(CO)cc(=O)c2c1O",
"COC(=O)C1CC(=O)c2c(O)ccc(O)c2C1",
"CC(C)Oc1ccc2c(O)c(O)c(=O)oc2c1",
"COc1ccc2c(O)cc(OC)c(O)c2c1O",
"CCOC(=O)c1oc2ccc(O)c(O)c2c1C",
... | [
0.1749018281698227,
0.17332729697227478,
0.16982468962669373,
0.16969020664691925,
0.16870346665382385,
0.16584402322769165,
0.16433493793010712,
0.16337467730045319,
0.16226020455360413,
0.1612994372844696,
0.15963833034038544,
0.15767446160316467,
0.1567380577325821,
0.15609979629516602,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,464 | test | COc1c(OC)c(OC)c2oc(=O)ccc2c1 | [M+H]+ | null | null | 237.07575 | 60 | null | null | 488 | 1,815 | 0.12568 | CC(C)Oc1ccc2c(O)c(O)c(=O)oc2c1 | 0.170928 | [
"CC(C)Oc1ccc2c(O)c(O)c(=O)oc2c1",
"CCOC(=O)C1CC(=O)c2ccc(O)cc2O1",
"COc1ccc2cc(OC)c(=O)oc2c1OC",
"COC(=O)C1CC(=O)c2c(O)ccc(O)c2C1",
"COc1cc2cc(CO)c(=O)oc2cc1OC",
"COc1cc2cc(OC)c(=O)oc2cc1OC",
"COC(=O)C1C=Cc2c(ccc(O)c2OC)O1",
"COc1cc(C)c2c(O)cc(=O)oc2c1OC",
"COC(=O)C1CC(=O)c2cc(OC)ccc2O1",
"CC(C)Oc... | [
0.17092768847942352,
0.16453759372234344,
0.16439184546470642,
0.16278374195098877,
0.1618916392326355,
0.16119855642318726,
0.1610848307609558,
0.15993651747703552,
0.15963035821914673,
0.15952281653881073,
0.158951073884964,
0.15829607844352722,
0.15772321820259094,
0.15721021592617035,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,465 | test | COc1c(OC)c(OC)c2oc(=O)ccc2c1 | [M+H]+ | null | null | 237.07575 | 20 | null | null | 330 | 1,815 | 0.059546 | CC(C)c1c(O)c2ccc(O)c(O)c2oc1=O | 0.117083 | [
"CC(C)c1c(O)c2ccc(O)c(O)c2oc1=O",
"CCCc1c(O)c2ccc(O)c(O)c2oc1=O",
"COc1cc(OC)c2c(c1)C(=O)CC2C(=O)O",
"Cc1c(O)c(C)c2oc(CO)cc(=O)c2c1O",
"COc1c(O)c(C)c2oc(C)cc(=O)c2c1O",
"CCOC(=O)c1oc2ccc(O)c(O)c2c1C",
"Cc1c(C(=O)O)cc(C2CC2)c(O)c1C(=O)O",
"CC(C)=O.O=c1ccc2cc(O)c(O)cc2o1",
"CCCc1c(O)c2c(O)cc(O)cc2oc1=... | [
0.11708322167396545,
0.11568285524845123,
0.11111307889223099,
0.11035129427909851,
0.10859183222055435,
0.10842496901750565,
0.1076095849275589,
0.10406921803951263,
0.10255657136440277,
0.10248696058988571,
0.10245684534311295,
0.10211788862943649,
0.10148109495639801,
0.1013943031430244... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,466 | test | COc1c(OC)c(OC)c2oc(=O)ccc2c1 | [M+H]+ | null | null | 237.07575 | 45 | null | null | 471 | 1,815 | 0.099574 | CCCc1c(O)c2ccc(O)c(O)c2oc1=O | 0.174816 | [
"CCCc1c(O)c2ccc(O)c(O)c2oc1=O",
"CC(C)c1c(O)c2ccc(O)c(O)c2oc1=O",
"CC(O)Cc1cc2cc(O)c(O)cc2c(=O)o1",
"CC(O)Cc1cc2cc(O)cc(O)c2c(=O)o1",
"Cc1c(O)c(C)c2oc(CO)cc(=O)c2c1O",
"COC(=O)C1CC(=O)c2c(O)ccc(O)c2C1",
"CC(C)Oc1ccc2c(O)c(O)c(=O)oc2c1",
"COc1ccc2c(O)cc(OC)c(O)c2c1O",
"CCOC(=O)c1oc2ccc(O)c(O)c2c1C",
... | [
0.1748161017894745,
0.1732683926820755,
0.16978377103805542,
0.16965244710445404,
0.1686336249113083,
0.16576503217220306,
0.16419537365436554,
0.16324396431446075,
0.1623266637325287,
0.16122685372829437,
0.1595168262720108,
0.15759333968162537,
0.1566552072763443,
0.1560819000005722,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,467 | test | C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1 | [M-H]- | null | null | 235.0612 | 20 | null | null | 1,212 | 1,815 | 0.074284 | CC(C)c1c(O)c2ccc(O)c(O)c2oc1=O | 0.162147 | [
"CC(C)c1c(O)c2ccc(O)c(O)c2oc1=O",
"CCCc1c(O)c2ccc(O)c(O)c2oc1=O",
"Cc1c(O)c(C)c2oc(CO)cc(=O)c2c1O",
"COc1cc(OC)c(-c2c(O)c2=O)c(OC)c1",
"CC(C)Oc1ccc2c(O)c(O)c(=O)oc2c1",
"O=C1OCCC(O)COC(=O)c2ccc1cc2",
"COC(=O)C1(C(=O)c2ccc(OC)cc2)CO1",
"Cc1c(C(=O)O)cc(C2CC2)c(O)c1C(=O)O",
"CC(O)Cc1cc2cc(O)cc(O)c2c(=O... | [
0.16214673221111298,
0.1594073623418808,
0.1565627008676529,
0.15225321054458618,
0.15124814212322235,
0.1510133147239685,
0.14713159203529358,
0.14708749949932098,
0.14435915648937225,
0.14431548118591309,
0.14368359744548798,
0.1436452865600586,
0.1432931125164032,
0.14328235387802124,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,468 | test | C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1 | [M-H]- | null | null | 235.0612 | 20 | null | null | 1,291 | 1,815 | 0.08979 | O=C1OCCC(O)COC(=O)c2ccc1cc2 | 0.171939 | [
"O=C1OCCC(O)COC(=O)c2ccc1cc2",
"CC(C)Oc1ccc2c(O)c(O)c(=O)oc2c1",
"COC(=O)C1(C(=O)c2ccc(OC)cc2)CO1",
"Cc1ccc(C(O)C(=O)c2ccc(CO)o2)o1",
"CC(C)c1c(O)c2ccc(O)c(O)c2oc1=O",
"CCCc1c(O)c2ccc(O)c(O)c2oc1=O",
"COC(=O)c1cc2c(c(C(=O)O)c1)CCCO2",
"COC(=O)c1cc2c(c(C(=O)O)c1)OCCC2",
"O=C1OCCCC(O)OC(=O)c2ccc1cc2",... | [
0.17193853855133057,
0.16652856767177582,
0.16567790508270264,
0.16265366971492767,
0.15947049856185913,
0.15844957530498505,
0.1580282747745514,
0.15765640139579773,
0.15741373598575592,
0.15631824731826782,
0.15600088238716125,
0.15586084127426147,
0.15578675270080566,
0.1556448638439178... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,469 | test | C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1 | [M-H]- | null | null | 235.0612 | 60 | null | null | 948 | 1,815 | 0.044129 | COc1cc(OC)c(-c2c(O)c2=O)c(OC)c1 | 0.146393 | [
"COc1cc(OC)c(-c2c(O)c2=O)c(OC)c1",
"CC(C)c1c(O)c2ccc(O)c(O)c2oc1=O",
"CCCc1c(O)c2ccc(O)c(O)c2oc1=O",
"Cc1c(O)c(C)c2oc(CO)cc(=O)c2c1O",
"CC(C)c1oc2cc(O)cc(O)c2c(=O)c1O",
"CC(O)Cc1cc2cc(O)cc(O)c2c(=O)o1",
"CCc1c(C)c2c(O)cc(O)c(O)c2oc1=O",
"CCc1ccc2c(O)c(O)c(O)c(O)c2c1O",
"Cc1c(C(=O)O)cc(C2CC2)c(O)c1C(... | [
0.14639340341091156,
0.14522048830986023,
0.140709787607193,
0.13855159282684326,
0.12751007080078125,
0.12486893683671951,
0.12341251969337463,
0.12195904552936554,
0.12047633528709412,
0.12025266885757446,
0.12000186741352081,
0.11965674161911011,
0.11539783328771591,
0.11512967199087143... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,470 | test | C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1 | [M-H]- | null | null | 235.0612 | 30 | null | null | 1,356 | 1,815 | 0.101336 | O=C1OCCC(O)COC(=O)c2ccc1cc2 | 0.181554 | [
"O=C1OCCC(O)COC(=O)c2ccc1cc2",
"O=C(O)c1ccccc1OC1COCCC1=O",
"O=C(Cc1ccccc1)OCC1COC(=O)O1",
"CC(=CC(=O)O)Oc1cccc2c1OCCO2",
"CC(=CC(=O)O)COc1ccc2c(c1)OCO2",
"COC(=O)c1ccccc1OC1CCOC1=O",
"COc1ccccc1C(=O)OC1CCOC1=O",
"O=C(O)c1ccccc1C(=O)OC1CCCO1",
"O=C(COc1ccccc1)OC1CCOC1=O",
"COc1cc(C=O)ccc1OC1CCOC1=... | [
0.18155410885810852,
0.17951682209968567,
0.17936664819717407,
0.17901605367660522,
0.17509080469608307,
0.1742784082889557,
0.17416703701019287,
0.17365826666355133,
0.1734311580657959,
0.17315730452537537,
0.17088092863559723,
0.17082667350769043,
0.17032352089881897,
0.17001807689666748... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,471 | test | C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1 | [M-H]- | null | null | 235.0612 | 20 | null | null | 1,425 | 1,815 | 0.095168 | O=C1OCCC(O)COC(=O)c2ccc1cc2 | 0.178931 | [
"O=C1OCCC(O)COC(=O)c2ccc1cc2",
"CC(=CC(=O)O)Oc1cccc2c1OCCO2",
"COC(=O)C1(C(=O)c2ccc(OC)cc2)CO1",
"COC(=O)c1ccccc1OC1CCOC1=O",
"O=C(O)c1ccccc1OC1COCCC1=O",
"Cc1ccc(C(O)C(=O)c2ccc(CO)o2)o1",
"CC(=CC(=O)O)COc1ccc2c(c1)OCO2",
"CCOC(=O)C(=O)c1cccc2c1COCO2",
"COC(=O)C(O)c1cccc2c1OCCC2=O",
"COC(=O)C(O)c1... | [
0.17893093824386597,
0.17435303330421448,
0.1733163744211197,
0.17168129980564117,
0.17125634849071503,
0.17043514549732208,
0.1702539622783661,
0.16969607770442963,
0.16958416998386383,
0.1694631278514862,
0.16905345022678375,
0.16876435279846191,
0.16851598024368286,
0.1678665429353714,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,472 | test | C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1 | [M-H]- | null | null | 235.0612 | 60 | null | null | 939 | 1,815 | 0.043106 | COc1cc(OC)c(-c2c(O)c2=O)c(OC)c1 | 0.147497 | [
"COc1cc(OC)c(-c2c(O)c2=O)c(OC)c1",
"CC(C)c1c(O)c2ccc(O)c(O)c2oc1=O",
"CCCc1c(O)c2ccc(O)c(O)c2oc1=O",
"Cc1c(O)c(C)c2oc(CO)cc(=O)c2c1O",
"CC(C)c1oc2cc(O)cc(O)c2c(=O)c1O",
"CC(O)Cc1cc2cc(O)cc(O)c2c(=O)o1",
"CCc1c(C)c2c(O)cc(O)c(O)c2oc1=O",
"CCc1ccc2c(O)c(O)c(O)c(O)c2c1O",
"COc1c(O)c(C)c2oc(C)cc(=O)c2c1... | [
0.14749734103679657,
0.1457730382680893,
0.14104904234409332,
0.1391221284866333,
0.12845006585121155,
0.12524864077568054,
0.12428723275661469,
0.12267404049634933,
0.12078280746936798,
0.1206652894616127,
0.12021419405937195,
0.1196252703666687,
0.11596217006444931,
0.1155765950679779,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,473 | test | C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1 | [M-H]- | null | null | 235.0612 | 30 | null | null | 1,357 | 1,815 | 0.10138 | O=C1OCCC(O)COC(=O)c2ccc1cc2 | 0.181674 | [
"O=C1OCCC(O)COC(=O)c2ccc1cc2",
"O=C(O)c1ccccc1OC1COCCC1=O",
"O=C(Cc1ccccc1)OCC1COC(=O)O1",
"CC(=CC(=O)O)Oc1cccc2c1OCCO2",
"CC(=CC(=O)O)COc1ccc2c(c1)OCO2",
"COC(=O)c1ccccc1OC1CCOC1=O",
"COc1ccccc1C(=O)OC1CCOC1=O",
"O=C(O)c1ccccc1C(=O)OC1CCCO1",
"O=C(COc1ccccc1)OC1CCOC1=O",
"COc1cc(C=O)ccc1OC1CCOC1=... | [
0.18167418241500854,
0.17958560585975647,
0.17937351763248444,
0.17905475199222565,
0.17512379586696625,
0.1742800921201706,
0.174134761095047,
0.17366765439510345,
0.17345288395881653,
0.17317786812782288,
0.17090463638305664,
0.17082321643829346,
0.1703321486711502,
0.17005188763141632,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,474 | test | C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1 | [M-H]- | null | null | 235.0612 | 20 | null | null | 1,425 | 1,815 | 0.095169 | O=C1OCCC(O)COC(=O)c2ccc1cc2 | 0.178932 | [
"O=C1OCCC(O)COC(=O)c2ccc1cc2",
"CC(=CC(=O)O)Oc1cccc2c1OCCO2",
"COC(=O)C1(C(=O)c2ccc(OC)cc2)CO1",
"COC(=O)c1ccccc1OC1CCOC1=O",
"O=C(O)c1ccccc1OC1COCCC1=O",
"Cc1ccc(C(O)C(=O)c2ccc(CO)o2)o1",
"CC(=CC(=O)O)COc1ccc2c(c1)OCO2",
"CCOC(=O)C(=O)c1cccc2c1COCO2",
"COC(=O)C(O)c1cccc2c1OCCC2=O",
"COC(=O)C(O)c1... | [
0.17893168330192566,
0.174352765083313,
0.17331695556640625,
0.1716809868812561,
0.17125724256038666,
0.1704353392124176,
0.17025357484817505,
0.1696953922510147,
0.1695842444896698,
0.1694629043340683,
0.16905324161052704,
0.16876403987407684,
0.16851647198200226,
0.16786646842956543,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,475 | test | CC1=CC2=C(C=O)C(=O)[C@](C)(O)[C@@H](O)C2=CO1 | [M+H]+ | null | null | 237.07575 | 20 | null | null | 913 | 1,815 | 0.083403 | COC1=C(OC)C(=O)C2C3C=CC(O3)C2C1=O | 0.143995 | [
"COC1=C(OC)C(=O)C2C3C=CC(O3)C2C1=O",
"COc1ccc2cc(OC)c(=O)oc2c1OC",
"CC(C)Oc1ccc2c(O)c(O)c(=O)oc2c1",
"COC1C=Cc2cc3c(c(O)c2C1O)OCO3",
"C=CC(=O)C1C2CC3C1OC(=O)C3C2C(=O)O",
"COC(=O)C1C=Cc2c(ccc(O)c2OC)O1",
"COc1cc2cc(OC)c(=O)oc2cc1OC",
"COc1cc2cc(CO)c(=O)oc2cc1OC",
"C=C(C(=O)OC)C(O)c1ccc2c(c1)OCO2",
... | [
0.1439954936504364,
0.14298778772354126,
0.14247380197048187,
0.14189228415489197,
0.139419823884964,
0.1389354020357132,
0.1385040283203125,
0.13800527155399323,
0.1365041881799698,
0.1350512057542801,
0.1337491124868393,
0.13306845724582672,
0.1328314244747162,
0.13280488550662994,
0.1... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,476 | test | CC1=CC2=C(C=O)C(=O)[C@](C)(O)[C@@H](O)C2=CO1 | [M+H]+ | null | null | 237.07575 | 20 | null | null | 688 | 1,815 | 0.086698 | COC1=C(OC)C(=O)C2C3C=CC(O3)C2C1=O | 0.146446 | [
"COC1=C(OC)C(=O)C2C3C=CC(O3)C2C1=O",
"CC(C)Oc1ccc2c(O)c(O)c(=O)oc2c1",
"COC1C=Cc2cc3c(c(O)c2C1O)OCO3",
"COc1cc(O)c2c(=O)c(CO)c(C)oc2c1",
"COc1ccc2c(O)cc(OC)c(O)c2c1O",
"CC1c2ccc(O)c(O)c2C(=O)CC1C(=O)O",
"Cc1c(O)c(C)c2oc(CO)cc(=O)c2c1O",
"CCCc1c(O)c2ccc(O)c(O)c2oc1=O",
"COc1c(O)cc2c(C)coc(=O)c2c1OC",... | [
0.14644591510295868,
0.13869602978229523,
0.13593006134033203,
0.13582637906074524,
0.13359622657299042,
0.1332646906375885,
0.1324777454137802,
0.13229899108409882,
0.13168954849243164,
0.13087280094623566,
0.13079668581485748,
0.12812858819961548,
0.12801332771778107,
0.12799736857414246... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,477 | test | CC1=CC2=C(C=O)C(=O)[C@](C)(O)[C@@H](O)C2=CO1 | [M+H]+ | null | null | 237.07575 | 60 | null | null | 1,296 | 1,815 | 0.082333 | COc1ccccc1C(=O)OC1CCOC1=O | 0.162496 | [
"COc1ccccc1C(=O)OC1CCOC1=O",
"CC(=CC(=O)O)Oc1cccc2c1OCCO2",
"COC(=O)c1ccccc1OC1CCOC1=O",
"COc1ccc(C=O)cc1OC1CCOC1=O",
"CC(=CC(=O)O)COc1ccc2c(c1)OCO2",
"COc1cc(C=O)ccc1OC1CCOC1=O",
"COC(=O)CC(=O)c1cccc2c1OCCO2",
"CCOC=CC(=O)Oc1ccc2c(c1)OCO2",
"O=C(O)c1ccccc1C(=O)OC1CCCO1",
"COC(=O)COc1cccc2c1OCCC2=... | [
0.16249597072601318,
0.1587277352809906,
0.15839706361293793,
0.15821364521980286,
0.1580626368522644,
0.15716427564620972,
0.15706555545330048,
0.15616455674171448,
0.1556425541639328,
0.1553248018026352,
0.1552613079547882,
0.1552148163318634,
0.15458975732326508,
0.15381121635437012,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,478 | test | CC1=CC2=C(C=O)C(=O)[C@](C)(O)[C@@H](O)C2=CO1 | [M+H]+ | null | null | 237.07575 | 30 | null | null | 739 | 1,815 | 0.072493 | CCCc1c(O)c2ccc(O)c(O)c2oc1=O | 0.157004 | [
"CCCc1c(O)c2ccc(O)c(O)c2oc1=O",
"CC(C)c1c(O)c2ccc(O)c(O)c2oc1=O",
"Cc1c(O)c(C)c2oc(CO)cc(=O)c2c1O",
"CC(O)Cc1cc2cc(O)c(O)cc2c(=O)o1",
"CC(O)Cc1cc2cc(O)cc(O)c2c(=O)o1",
"COc1ccc2c(O)cc(OC)c(O)c2c1O",
"CC1c2ccc(O)c(O)c2C(=O)CC1C(=O)O",
"CC(C)Oc1ccc2c(O)c(O)c(=O)oc2c1",
"COC(=O)C1CC(=O)c2c(O)ccc(O)c2C1... | [
0.15700355172157288,
0.15454229712486267,
0.1504933089017868,
0.1493893414735794,
0.14821982383728027,
0.14688578248023987,
0.14670155942440033,
0.14611046016216278,
0.14604192972183228,
0.1449108123779297,
0.14444981515407562,
0.14369499683380127,
0.14279736578464508,
0.14190325140953064,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,479 | test | CC1=CC2=C(C=O)C(=O)[C@](C)(O)[C@@H](O)C2=CO1 | [M+H]+ | null | null | 237.07575 | 20 | null | null | 653 | 1,815 | 0.042819 | CCCc1c(O)c2ccc(O)c(O)c2oc1=O | 0.105924 | [
"CCCc1c(O)c2ccc(O)c(O)c2oc1=O",
"CC(C)c1c(O)c2ccc(O)c(O)c2oc1=O",
"Cc1c(O)c(C)c2oc(CO)cc(=O)c2c1O",
"CCCc1c(O)c2c(O)cc(O)cc2oc1=O",
"CC1c2ccc(O)c(O)c2C(=O)CC1C(=O)O",
"CC(O)Cc1cc2cc(O)c(O)cc2c(=O)o1",
"CC(O)Cc1cc2cc(O)cc(O)c2c(=O)o1",
"Cc1c(C(=O)O)cc(C2CC2)c(O)c1C(=O)O",
"COC(=O)C1CC(=O)c2c(O)ccc(O)... | [
0.10592401772737503,
0.09909490495920181,
0.0959586426615715,
0.0949873998761177,
0.09461138397455215,
0.09356839954853058,
0.09231961518526077,
0.09231237322092056,
0.09137099981307983,
0.09099074453115463,
0.09047830104827881,
0.09022115916013718,
0.08983154594898224,
0.08969190716743469... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,480 | test | C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1 | [M+H]+ | null | null | 237.07575 | 20 | null | null | 1,143 | 1,815 | 0.058799 | Cc1c(O)c(C)c2oc(CO)cc(=O)c2c1O | 0.180182 | [
"Cc1c(O)c(C)c2oc(CO)cc(=O)c2c1O",
"CC(C)c1c(O)c2ccc(O)c(O)c2oc1=O",
"COc1cc(OC)c(-c2c(O)c2=O)c(OC)c1",
"CCCc1c(O)c2ccc(O)c(O)c2oc1=O",
"CC(C)Oc1ccc2c(O)c(O)c(=O)oc2c1",
"CC(O)Cc1cc2cc(O)cc(O)c2c(=O)o1",
"COc1c(O)c(C)c2oc(C)cc(=O)c2c1O",
"CC(O)Cc1cc2cc(O)c(O)cc2c(=O)o1",
"CC(C)c1oc2cc(O)cc(O)c2c(=O)c... | [
0.18018174171447754,
0.17656533420085907,
0.17169347405433655,
0.17014078795909882,
0.16562500596046448,
0.16439010202884674,
0.16395682096481323,
0.16334255039691925,
0.16176465153694153,
0.16164149343967438,
0.15962108969688416,
0.15917932987213135,
0.159133642911911,
0.15912595391273499... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,481 | test | C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1 | [M+H]+ | null | null | 237.07575 | 20 | null | null | 1,201 | 1,815 | 0.044323 | CC(C)c1c(O)c2ccc(O)c(O)c2oc1=O | 0.179191 | [
"CC(C)c1c(O)c2ccc(O)c(O)c2oc1=O",
"Cc1c(O)c(C)c2oc(CO)cc(=O)c2c1O",
"CCCc1c(O)c2ccc(O)c(O)c2oc1=O",
"CC(C)Oc1ccc2c(O)c(O)c(=O)oc2c1",
"CC(O)Cc1cc2cc(O)c(O)cc2c(=O)o1",
"CC(O)Cc1cc2cc(O)cc(O)c2c(=O)o1",
"COC(=O)C1CC(=O)c2c(O)ccc(O)c2C1",
"CCOC(=O)c1oc2ccc(O)c(O)c2c1C",
"COc1c(O)c(C)c2oc(C)cc(=O)c2c1O... | [
0.1791907250881195,
0.17896020412445068,
0.1755276620388031,
0.17432712018489838,
0.17097535729408264,
0.16993291676044464,
0.16884532570838928,
0.16696801781654358,
0.16576886177062988,
0.16505131125450134,
0.16498664021492004,
0.16476744413375854,
0.16467724740505219,
0.1619945764541626,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,482 | test | C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1 | [M+H]+ | null | null | 237.07575 | 60 | null | null | 983 | 1,815 | 0.048995 | COc1cc(OC)c(-c2c(O)c2=O)c(OC)c1 | 0.153958 | [
"COc1cc(OC)c(-c2c(O)c2=O)c(OC)c1",
"Cc1c(O)c(C)c2oc(CO)cc(=O)c2c1O",
"CC(C)c1c(O)c2ccc(O)c(O)c2oc1=O",
"CCCc1c(O)c2ccc(O)c(O)c2oc1=O",
"CC(C)c1oc2cc(O)cc(O)c2c(=O)c1O",
"CC(O)Cc1cc2cc(O)cc(O)c2c(=O)o1",
"COc1c(O)c(C)c2oc(C)cc(=O)c2c1O",
"CC(O)Cc1cc2cc(O)c(O)cc2c(=O)o1",
"CCc1c(C)c2c(O)cc(O)c(O)c2oc1... | [
0.1539582908153534,
0.15309348702430725,
0.15019412338733673,
0.14346519112586975,
0.13879145681858063,
0.13633164763450623,
0.135086327791214,
0.13222786784172058,
0.12773704528808594,
0.12681469321250916,
0.12606708705425262,
0.1259618103504181,
0.12557804584503174,
0.12521690130233765,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,483 | test | C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1 | [M+H]+ | null | null | 237.07575 | 15 | null | null | 1,334 | 1,815 | 0.038945 | CC(C)Oc1ccc2c(O)c(O)c(=O)oc2c1 | 0.165813 | [
"CC(C)Oc1ccc2c(O)c(O)c(=O)oc2c1",
"CCOC(=O)C(=O)c1c(O)ccc2c1COC2",
"COc1cc(C)c2c(O)cc(=O)oc2c1OC",
"COC(=O)C1CC(=O)c2c(O)ccc(O)c2C1",
"COC(=O)C(O)c1cc2cc(OC)ccc2o1",
"COc1cc(OC)c2oc(=O)c(CO)cc2c1",
"CC(C)Oc1c(O)c2ccc(O)cc2oc1=O",
"CCCc1c(O)c2ccc(O)c(O)c2oc1=O",
"CCOC(=O)c1oc2ccc(O)c(O)c2c1C",
"CC(... | [
0.1658133864402771,
0.16171175241470337,
0.1611027866601944,
0.16092166304588318,
0.15797239542007446,
0.15741635859012604,
0.15707719326019287,
0.15519225597381592,
0.15474733710289001,
0.15465857088565826,
0.15377728641033173,
0.15369769930839539,
0.15337975323200226,
0.15194068849086761... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,484 | test | C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1 | [M+H]+ | null | null | 237.07575 | 20 | null | null | 1,334 | 1,815 | 0.047948 | CC(C)Oc1ccc2c(O)c(O)c(=O)oc2c1 | 0.167319 | [
"CC(C)Oc1ccc2c(O)c(O)c(=O)oc2c1",
"CCOC(=O)C(=O)c1c(O)ccc2c1COC2",
"COc1cc(C)c2c(O)cc(=O)oc2c1OC",
"COC(=O)C1CC(=O)c2c(O)ccc(O)c2C1",
"COc1cc(OC)c2oc(=O)c(CO)cc2c1",
"CC(C)Oc1c(O)c2ccc(O)cc2oc1=O",
"COC(=O)C(O)c1cc2cc(OC)ccc2o1",
"CCOC(=O)C1CC(=O)c2ccc(O)cc2O1",
"CCCc1c(O)c2ccc(O)c(O)c2oc1=O",
"CC... | [
0.1673193871974945,
0.1642514169216156,
0.1624348908662796,
0.1621837168931961,
0.16081476211547852,
0.15937146544456482,
0.15884678065776825,
0.15630608797073364,
0.15563857555389404,
0.15544430911540985,
0.1552830934524536,
0.1546521633863449,
0.15405455231666565,
0.1539764404296875,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,485 | test | C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1 | [M+H]+ | null | null | 237.07575 | 60 | null | null | 983 | 1,815 | 0.048995 | COc1cc(OC)c(-c2c(O)c2=O)c(OC)c1 | 0.153958 | [
"COc1cc(OC)c(-c2c(O)c2=O)c(OC)c1",
"Cc1c(O)c(C)c2oc(CO)cc(=O)c2c1O",
"CC(C)c1c(O)c2ccc(O)c(O)c2oc1=O",
"CCCc1c(O)c2ccc(O)c(O)c2oc1=O",
"CC(C)c1oc2cc(O)cc(O)c2c(=O)c1O",
"CC(O)Cc1cc2cc(O)cc(O)c2c(=O)o1",
"COc1c(O)c(C)c2oc(C)cc(=O)c2c1O",
"CC(O)Cc1cc2cc(O)c(O)cc2c(=O)o1",
"CCc1c(C)c2c(O)cc(O)c(O)c2oc1... | [
0.1539582908153534,
0.15309350192546844,
0.15019412338733673,
0.14346519112586975,
0.13879147171974182,
0.1363316774368286,
0.135086327791214,
0.13222786784172058,
0.12773703038692474,
0.12681470811367035,
0.12606708705425262,
0.12596182525157928,
0.12557806074619293,
0.12521690130233765,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,486 | test | C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1 | [M+H]+ | null | null | 237.07575 | 15 | null | null | 1,334 | 1,815 | 0.038943 | CC(C)Oc1ccc2c(O)c(O)c(=O)oc2c1 | 0.165817 | [
"CC(C)Oc1ccc2c(O)c(O)c(=O)oc2c1",
"CCOC(=O)C(=O)c1c(O)ccc2c1COC2",
"COc1cc(C)c2c(O)cc(=O)oc2c1OC",
"COC(=O)C1CC(=O)c2c(O)ccc(O)c2C1",
"COC(=O)C(O)c1cc2cc(OC)ccc2o1",
"COc1cc(OC)c2oc(=O)c(CO)cc2c1",
"CC(C)Oc1c(O)c2ccc(O)cc2oc1=O",
"CCCc1c(O)c2ccc(O)c(O)c2oc1=O",
"CCOC(=O)c1oc2ccc(O)c(O)c2c1C",
"CC(... | [
0.1658174693584442,
0.16171373426914215,
0.16110631823539734,
0.1609276533126831,
0.15797384083271027,
0.157420352101326,
0.15708117187023163,
0.1551993489265442,
0.15475362539291382,
0.15466633439064026,
0.1537841558456421,
0.15370060503482819,
0.15338243544101715,
0.15194380283355713,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,487 | test | C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1 | [M+H]+ | null | null | 237.07575 | 20 | null | null | 1,326 | 1,815 | 0.047263 | CC(C)Oc1ccc2c(O)c(O)c(=O)oc2c1 | 0.169075 | [
"CC(C)Oc1ccc2c(O)c(O)c(=O)oc2c1",
"CCOC(=O)C(=O)c1c(O)ccc2c1COC2",
"COc1cc(C)c2c(O)cc(=O)oc2c1OC",
"COC(=O)C1CC(=O)c2c(O)ccc(O)c2C1",
"COc1cc(OC)c2oc(=O)c(CO)cc2c1",
"CC(C)Oc1c(O)c2ccc(O)cc2oc1=O",
"COC(=O)C(O)c1cc2cc(OC)ccc2o1",
"CC(C)c1c(O)c2ccc(O)c(O)c2oc1=O",
"CCCc1c(O)c2ccc(O)c(O)c2oc1=O",
"C... | [
0.1690748631954193,
0.16528086364269257,
0.164113849401474,
0.1640588939189911,
0.16238705813884735,
0.1609628051519394,
0.16020318865776062,
0.15808305144309998,
0.1578383594751358,
0.15748471021652222,
0.15704131126403809,
0.1568603664636612,
0.15647602081298828,
0.15531949698925018,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,488 | test | C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1 | [M+NH4]+ | null | null | 254.1023 | 20 | null | null | 1,141 | 1,815 | 0.039951 | Cc1c(O)c(C)c2oc(CO)cc(=O)c2c1O | 0.176121 | [
"Cc1c(O)c(C)c2oc(CO)cc(=O)c2c1O",
"CC(C)c1c(O)c2ccc(O)c(O)c2oc1=O",
"CCCc1c(O)c2ccc(O)c(O)c2oc1=O",
"COc1cc(OC)c(-c2c(O)c2=O)c(OC)c1",
"COc1c(O)c(C)c2oc(C)cc(=O)c2c1O",
"CC(O)Cc1cc2cc(O)cc(O)c2c(=O)o1",
"CC(O)Cc1cc2cc(O)c(O)cc2c(=O)o1",
"CC(C)c1oc2cc(O)cc(O)c2c(=O)c1O",
"CC(C)Oc1ccc2c(O)c(O)c(=O)oc2... | [
0.1761208474636078,
0.17393699288368225,
0.16776153445243835,
0.16638721525669098,
0.16131116449832916,
0.1610485315322876,
0.15941466391086578,
0.15784882009029388,
0.15566571056842804,
0.15474222600460052,
0.1546601951122284,
0.15413722395896912,
0.15187714993953705,
0.15170326828956604,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,489 | test | C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1 | [M+NH4]+ | null | null | 254.1023 | 20 | null | null | 1,313 | 1,815 | 0.020506 | CC(C)c1c(O)c2ccc(O)c(O)c2oc1=O | 0.160693 | [
"CC(C)c1c(O)c2ccc(O)c(O)c2oc1=O",
"CCCc1c(O)c2ccc(O)c(O)c2oc1=O",
"Cc1c(O)c(C)c2oc(CO)cc(=O)c2c1O",
"CCOC(=O)c1oc2ccc(O)c(O)c2c1C",
"CC(C)Oc1ccc2c(O)c(O)c(=O)oc2c1",
"CC(O)Cc1cc2cc(O)c(O)cc2c(=O)o1",
"Cc1c(C(=O)O)cc(C2CC2)c(O)c1C(=O)O",
"COc1c(O)c(C)c2oc(C)cc(=O)c2c1O",
"CC(O)Cc1cc2cc(O)cc(O)c2c(=O)... | [
0.16069349646568298,
0.15822093188762665,
0.15703129768371582,
0.15256647765636444,
0.15161150693893433,
0.15051677823066711,
0.15007151663303375,
0.14939959347248077,
0.14922896027565002,
0.14749661087989807,
0.14558640122413635,
0.14537738263607025,
0.14424394071102142,
0.143571600317955... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,490 | test | C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1 | [M+NH4]+ | null | null | 254.1023 | 60 | null | null | 1,115 | 1,815 | 0.053638 | Cc1c(O)c(C)c2oc(CO)cc(=O)c2c1O | 0.160186 | [
"Cc1c(O)c(C)c2oc(CO)cc(=O)c2c1O",
"CC(C)c1c(O)c2ccc(O)c(O)c2oc1=O",
"CCCc1c(O)c2ccc(O)c(O)c2oc1=O",
"COc1cc(OC)c(-c2c(O)c2=O)c(OC)c1",
"CC(O)Cc1cc2cc(O)cc(O)c2c(=O)o1",
"CC(O)Cc1cc2cc(O)c(O)cc2c(=O)o1",
"COc1c(O)c(C)c2oc(C)cc(=O)c2c1O",
"CC(C)Oc1ccc2c(O)c(O)c(=O)oc2c1",
"CC(C)c1oc2cc(O)cc(O)c2c(=O)c... | [
0.16018608212471008,
0.15772917866706848,
0.15258675813674927,
0.15243297815322876,
0.14656072854995728,
0.1444343477487564,
0.14316551387310028,
0.14303261041641235,
0.14276641607284546,
0.13921135663986206,
0.13912013173103333,
0.1379787027835846,
0.13761813938617706,
0.13728567957878113... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,491 | test | C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1 | [M+NH4]+ | null | null | 254.1023 | 15 | null | null | 1,402 | 1,815 | -0.002499 | CCCc1c(O)c2ccc(O)c(O)c2oc1=O | 0.115967 | [
"CCCc1c(O)c2ccc(O)c(O)c2oc1=O",
"COc1cc(OC)c2c(c1)C(=O)CC2C(=O)O",
"CC(C)c1c(O)c2ccc(O)c(O)c2oc1=O",
"CCOC(=O)c1oc2ccc(O)c(O)c2c1C",
"Cc1c(C(=O)O)cc(C2CC2)c(O)c1C(=O)O",
"Cc1c(O)c(C)c2oc(CO)cc(=O)c2c1O",
"CCCc1c(O)c2c(O)cc(O)cc2oc1=O",
"CC(C)Oc1ccc2c(O)c(O)c(=O)oc2c1",
"CCOC(=O)c1oc2cc(O)c(O)cc2c1C"... | [
0.11596748232841492,
0.11466212570667267,
0.11462907493114471,
0.11300092190504074,
0.10934962332248688,
0.10886649787425995,
0.1075689047574997,
0.1071440577507019,
0.10685128718614578,
0.10645659267902374,
0.10625842213630676,
0.10610131174325943,
0.10605567693710327,
0.10498128831386566... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,492 | test | C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1 | [M+NH4]+ | null | null | 254.1023 | 20 | null | null | 1,353 | 1,815 | 0.026738 | CC(C)Oc1ccc2c(O)c(O)c(=O)oc2c1 | 0.153037 | [
"CC(C)Oc1ccc2c(O)c(O)c(=O)oc2c1",
"CCOC(=O)C(=O)c1c(O)ccc2c1COC2",
"COc1cc(C)c2c(O)cc(=O)oc2c1OC",
"COC(=O)C1CC(=O)c2c(O)ccc(O)c2C1",
"CCCc1c(O)c2ccc(O)c(O)c2oc1=O",
"COC(=O)C(O)c1cc2cc(OC)ccc2o1",
"CCOC(=O)c1oc2ccc(O)c(O)c2c1C",
"CC(C)c1c(O)c2ccc(O)c(O)c2oc1=O",
"CC(C)Oc1c(O)c2ccc(O)cc2oc1=O",
"C... | [
0.15303677320480347,
0.14946117997169495,
0.14920364320278168,
0.14905773103237152,
0.1473555564880371,
0.14722120761871338,
0.14693550765514374,
0.146680548787117,
0.1444576382637024,
0.14434252679347992,
0.14432601630687714,
0.1435447782278061,
0.14230744540691376,
0.14179210364818573,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,493 | test | O=C(Cc1c(F)cccc1Cl)N1CC(CO)C1 | [M+H]+ | null | null | 258.06916 | 20 | null | null | 134 | 1,000 | 0.107265 | CC(CN1C(=O)COC2=C1C=CC(=C2)F)CCl | 0.135568 | [
"CC(CN1C(=O)COC2=C1C=CC(=C2)F)CCl",
"CCl.C1CC1(C=O)C(=O)NC2=CC=C(C=C2)F",
"C1COCCN(C1=O)CC2=CC(=C(C=C2)Cl)F",
"CC(CN1C(=O)COC2=C1C=C(C=C2)F)CCl",
"CN1CC(OC2=C(C1=O)C=C(C=C2)F)CCCl",
"COCCNCC1=COC2=C1C=CC(=C2F)Cl",
"CC1(CC2=C(N1C(=O)O)C(=CC(=C2)F)CCl)C",
"COC(=O)C1CNCC1C2=CC(=C(C=C2)F)Cl",
"COC1=CC(=... | [
0.1355675309896469,
0.13431690633296967,
0.12976746261119843,
0.12926752865314484,
0.12912845611572266,
0.12828004360198975,
0.12791895866394043,
0.1242920458316803,
0.12294961512088776,
0.12255403399467468,
0.12167620658874512,
0.12156033515930176,
0.12141894549131393,
0.12136836349964142... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,494 | test | O=C(Cc1c(F)cccc1Cl)N1CC(CO)C1 | [M+H]+ | null | null | 258.06916 | 20 | null | null | 195 | 1,000 | 0.094008 | CCl.C1CC1(C=O)C(=O)NC2=CC=C(C=C2)F | 0.122588 | [
"CCl.C1CC1(C=O)C(=O)NC2=CC=C(C=C2)F",
"CC(CN1C(=O)COC2=C1C=CC(=C2)F)CCl",
"C1COCCN(C1=O)CC2=CC(=C(C=C2)Cl)F",
"CC(CN1C(=O)COC2=C1C=C(C=C2)F)CCl",
"CC1(CC2=C(N1C(=O)O)C(=CC(=C2)F)CCl)C",
"COCCNCC1=COC2=C1C=CC(=C2F)Cl",
"COC(=O)C1CNCC1C2=CC(=C(C=C2)F)Cl",
"CN1CC(OC2=C(C1=O)C=C(C=C2)F)CCCl",
"COC1=C(C=... | [
0.12258828431367874,
0.12169332802295685,
0.11775839328765869,
0.11632812023162842,
0.1160709485411644,
0.11499541997909546,
0.1135803759098053,
0.1112273707985878,
0.11078387498855591,
0.10912664234638214,
0.10890422016382217,
0.10855333507061005,
0.10812481492757797,
0.10809715837240219,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,495 | test | O=C(Cc1c(F)cccc1Cl)N1CC(CO)C1 | [M+H]+ | null | null | 258.06916 | 60 | null | null | 27 | 1,000 | 0.09746 | COCCNCC1=COC2=C1C=CC(=C2F)Cl | 0.132833 | [
"COCCNCC1=COC2=C1C=CC(=C2F)Cl",
"COCCNCC1=COC2=C1C=C(C=C2Cl)F",
"CC(CN1C(=O)COC2=C1C=CC(=C2)F)CCl",
"COC(=O)C1CNCC1C2=CC(=C(C=C2)F)Cl",
"C1COCCN(C1=O)CC2=CC(=C(C=C2)Cl)F",
"CCl.C1CC1(C=O)C(=O)NC2=CC=C(C=C2)F",
"CC(CN1C(=O)COC2=C1C=C(C=C2)F)CCl",
"COC(=O)C1CNCC1C2=C(C=CC(=C2)Cl)F",
"COC1(CCCC1)C(=O)C... | [
0.13283328711986542,
0.12235599756240845,
0.11304134875535965,
0.11247348040342331,
0.10974615812301636,
0.10866311937570572,
0.10650899261236191,
0.10544554889202118,
0.10184215009212494,
0.10148796439170837,
0.10132306814193726,
0.10097918659448624,
0.10072092711925507,
0.100543387234210... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,496 | test | O=C(Cc1c(F)cccc1Cl)N1CC(CO)C1 | [M+H]+ | null | null | 258.06916 | 30 | null | null | 220 | 1,000 | 0.105579 | CC(CN1C(=O)COC2=C1C=CC(=C2)F)CCl | 0.127403 | [
"CC(CN1C(=O)COC2=C1C=CC(=C2)F)CCl",
"C1CC1N(CCCl)C(=O)C2=C(C=CC(=C2)F)O",
"COC1=CC(=C(C=C1)F)N2CC(CC2=O)CCl",
"COC1=CC(=C(C=C1)N2CC(CC2=O)CCl)F",
"C1COCCN(C1=O)CC2=CC(=C(C=C2)Cl)F",
"CCl.C1CC1(C=O)C(=O)NC2=CC=C(C=C2)F",
"COC1=C(C(=CC=C1)F)N2CC(CC2=O)CCl",
"C1COCCN(C1=O)CC2=C(C(=CC=C2)Cl)F",
"COC(=O)... | [
0.1274026483297348,
0.12616071105003357,
0.12612584233283997,
0.12551765143871307,
0.12509654462337494,
0.12492142617702484,
0.12360748648643494,
0.1231304183602333,
0.12259063124656677,
0.12176362425088882,
0.12138323485851288,
0.12110544741153717,
0.1207202821969986,
0.1197904497385025,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,497 | test | O=C(Cc1c(F)cccc1Cl)N1CC(CO)C1 | [M+H]+ | null | null | 258.06916 | 20 | null | null | 748 | 1,000 | 0.035367 | CCl.C1CC1(C=O)C(=O)NC2=CC=C(C=C2)F | 0.084665 | [
"CCl.C1CC1(C=O)C(=O)NC2=CC=C(C=C2)F",
"C1CCNC(C1)C2=C3C(=CC(=C2F)Cl)OCO3",
"CC1(CC2=C(N1C(=O)O)C(=CC(=C2)F)CCl)C",
"C1CCNC(C1)C2=CC3=C(C(=C2F)Cl)OCO3",
"C1CC(=O)N(C2=C1C=C(C=C2)F)CC(CCl)O",
"C1CC(CN(C1)C2=CC(=C(C=C2)F)Cl)C(=O)O",
"C1COC2=C(C(=C(C(=C2)C3(CC3)N)F)Cl)OC1",
"C1CC(N(C1)C(=O)C2=C(C=C(C=C2)F... | [
0.0846652016043663,
0.08450595289468765,
0.08123685419559479,
0.08004036545753479,
0.07983141392469406,
0.07850788533687592,
0.07780076563358307,
0.07738253474235535,
0.07728302478790283,
0.076076939702034,
0.07589207589626312,
0.0755736231803894,
0.07517316937446594,
0.07489186525344849,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,498 | test | O=C(Cc1c(F)cccc1Cl)N1CC(CO)C1 | [M+H]+ | null | null | 258.06916 | 60 | null | null | 28 | 1,000 | 0.0968 | COCCNCC1=COC2=C1C=CC(=C2F)Cl | 0.132118 | [
"COCCNCC1=COC2=C1C=CC(=C2F)Cl",
"COCCNCC1=COC2=C1C=C(C=C2Cl)F",
"CC(CN1C(=O)COC2=C1C=CC(=C2)F)CCl",
"COC(=O)C1CNCC1C2=CC(=C(C=C2)F)Cl",
"C1COCCN(C1=O)CC2=CC(=C(C=C2)Cl)F",
"CCl.C1CC1(C=O)C(=O)NC2=CC=C(C=C2)F",
"CC(CN1C(=O)COC2=C1C=C(C=C2)F)CCl",
"COC(=O)C1CNCC1C2=C(C=CC(=C2)Cl)F",
"COC1(CCCC1)C(=O)C... | [
0.13211756944656372,
0.12169656902551651,
0.11230885982513428,
0.11178506165742874,
0.10906482487916946,
0.10803626477718353,
0.1058485209941864,
0.10486417263746262,
0.10136516392230988,
0.10082580894231796,
0.10052169859409332,
0.10033019632101059,
0.10004569590091705,
0.1000036001205444... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,499 | test | O=C(Cc1c(F)cccc1Cl)N1CC(CO)C1 | [M+H]+ | null | null | 258.06916 | 30 | null | null | 244 | 1,000 | 0.102978 | CC(CN1C(=O)COC2=C1C=CC(=C2)F)CCl | 0.124882 | [
"CC(CN1C(=O)COC2=C1C=CC(=C2)F)CCl",
"COC1=CC(=C(C=C1)F)N2CC(CC2=O)CCl",
"COC1=CC(=C(C=C1)N2CC(CC2=O)CCl)F",
"C1CC1N(CCCl)C(=O)C2=C(C=CC(=C2)F)O",
"CCl.C1CC1(C=O)C(=O)NC2=CC=C(C=C2)F",
"C1COCCN(C1=O)CC2=CC(=C(C=C2)Cl)F",
"COC(=O)C1(CC1)CNC2=C(C=CC(=C2)Cl)F",
"COC1=C(C(=CC=C1)F)N2CC(CC2=O)CCl",
"C1COC... | [
0.12488158047199249,
0.12389316409826279,
0.1232939064502716,
0.12317775189876556,
0.1231277659535408,
0.12303289771080017,
0.12176612764596939,
0.1216912716627121,
0.12147727608680725,
0.12003941088914871,
0.11985785514116287,
0.11910831183195114,
0.1185137927532196,
0.11837386339902878,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,500 | test | O=C(Cc1c(F)cccc1Cl)N1CC(CO)C1 | [M+H]+ | null | null | 258.06916 | 20 | null | null | 747 | 1,000 | 0.034393 | C1CCNC(C1)C2=C3C(=CC(=C2F)Cl)OCO3 | 0.083856 | [
"C1CCNC(C1)C2=C3C(=CC(=C2F)Cl)OCO3",
"CCl.C1CC1(C=O)C(=O)NC2=CC=C(C=C2)F",
"CC1(CC2=C(N1C(=O)O)C(=CC(=C2)F)CCl)C",
"C1CCNC(C1)C2=CC3=C(C(=C2F)Cl)OCO3",
"C1CC(CN(C1)C2=CC(=C(C=C2)F)Cl)C(=O)O",
"C1CC(=O)N(C2=C1C=C(C=C2)F)CC(CCl)O",
"C1COC2=C(C(=C(C(=C2)C3(CC3)N)F)Cl)OC1",
"C1CC(N(C1)C(=O)C2=C(C=C(C=C2)F... | [
0.08385597169399261,
0.08289394527673721,
0.07943522930145264,
0.07933681458234787,
0.07786251604557037,
0.07781515270471573,
0.0767190232872963,
0.07564427703619003,
0.07554420828819275,
0.07453682273626328,
0.07447441667318344,
0.07423709332942963,
0.07421877980232239,
0.0740999206900596... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,501 | test | CCc1c(-c2ccc(Cl)cc2)c(N)nc(N)n1 | [M+H]+ | null | null | 249.09015 | 60 | null | null | 30 | 1,872 | 0.096787 | CN(C)C1Cc2cc3nnc(Cl)nc3cc2C1 | 0.116777 | [
"CN(C)C1Cc2cc3nnc(Cl)nc3cc2C1",
"CN1Cc2nn(-c3ccc(Cl)cc3)c(N)c2C1",
"Cc1nn(C)cc1-c1nc(Cl)c2c(n1)CCC2",
"Cn1ccnc1-c1nc(Cl)c2c(n1)CCCC2",
"Cc1ncn(-c2ccc(Cl)cc2C(=N)N)c1C",
"CN1Cc2nn(-c3cccc(Cl)c3)c(N)c2C1",
"Cc1ncn(-c2cc(Cl)ccc2C(=N)N)c1C",
"Cc1cc(-n2cc(Cl)c(C)n2)ccc1C(=N)N",
"Cn1nccc1-c1nc(Cl)c2c(n1)C... | [
0.11677734553813934,
0.11534301191568375,
0.11528348922729492,
0.1093956008553505,
0.10769892483949661,
0.1068798154592514,
0.1063469648361206,
0.10574548691511154,
0.10511413216590881,
0.10460732132196426,
0.10344280302524567,
0.10312335193157196,
0.10261201858520508,
0.10239194333553314,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,502 | test | CCc1c(-c2ccc(Cl)cc2)c(N)nc(N)n1 | [M+H]+ | null | null | 249.09015 | 60 | null | null | 19 | 1,872 | 0.089377 | CN1Cc2nn(-c3ccc(Cl)cc3)c(N)c2C1 | 0.111681 | [
"CN1Cc2nn(-c3ccc(Cl)cc3)c(N)c2C1",
"CN1Cc2nn(-c3cccc(Cl)c3)c(N)c2C1",
"Cc1nn(C)c2nc3ccccc3c(N)c12.Cl",
"Cc1cc(-c2cc(Cl)nc(C3CC3)n2)n(C)n1",
"Nc1ccc(-c2c(Cl)cc(N)c(N)c2N)cc1",
"Nc1cc(-c2ccc(Cl)cc2)c(N)c(N)c1N",
"CC(C)(C)c1cc(-c2cncnc2)nc(Cl)n1",
"Cc1cc(Cl)c2nc3n(C)c(CN)cn3c2c1",
"Cc1cc(Cl)cc2c1nc1n(C... | [
0.11168092489242554,
0.1082535833120346,
0.1050986647605896,
0.10360642522573471,
0.10070865601301193,
0.0984560176730156,
0.09839212149381638,
0.09815701842308044,
0.09768014401197433,
0.09725546091794968,
0.0965077131986618,
0.09575881063938141,
0.09403528273105621,
0.09340682625770569,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,503 | test | CCc1c(-c2ccc(Cl)cc2)c(N)nc(N)n1 | [M+H]+ | null | null | 249.09015 | 20 | null | null | 86 | 1,872 | 0.059997 | CC(C)Cn1[nH]cc2c(Cl)nc3nccc3c21 | 0.089775 | [
"CC(C)Cn1[nH]cc2c(Cl)nc3nccc3c21",
"Cc1nn(C)c2nc3ccccc3c(N)c12.Cl",
"CN(C)c1nc(N)nc(Cl)c1-c1ccccc1",
"Cc1cc(-c2cc(Cl)nc(C3CC3)n2)n(C)n1",
"Nc1ccc2nc(Cl)nc(N3CCCC3)c2c1",
"NC(c1ccc(Cl)cc1)c1n[nH]c(C2CC2)n1",
"Cc1ccc(Cl)c(Nc2cccc(NN)n2)c1",
"CN(C)c1ncc(-c2cccc(Cl)c2)c(N)n1",
"CN(C)c1ccc(-c2ncnc(N)c2Cl... | [
0.08977507799863815,
0.08107610791921616,
0.07800006121397018,
0.07772842049598694,
0.07428953796625137,
0.07275786250829697,
0.07068316638469696,
0.06976445764303207,
0.06940340250730515,
0.06931223720312119,
0.06910044699907303,
0.06895606219768524,
0.068418487906456,
0.06732650101184845... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,504 | test | CCc1c(-c2ccc(Cl)cc2)c(N)nc(N)n1 | [M+H]+ | null | null | 249.09015 | 60 | null | null | 41 | 1,872 | 0.091252 | Cc1cc(Cl)cc2c1nc1[nH]c(CCN)cn12 | 0.111022 | [
"Cc1cc(Cl)cc2c1nc1[nH]c(CCN)cn12",
"CN1Cc2nn(-c3ccc(Cl)cc3)c(N)c2C1",
"Cc1nn(C)cc1-c1nc(Cl)c2c(n1)CCC2",
"CN(C)c1nc(N)cc(-c2ccc(Cl)cc2)n1",
"Cc1nn(C)c2nc3ccccc3c(N)c12.Cl",
"Cc1ncn(-c2ccc(Cl)cc2C(=N)N)c1C",
"C=CCn1nnc(CN)c1-c1ccc(Cl)cc1",
"Cc1ncn(-c2cc(Cl)ccc2C(=N)N)c1C",
"CC(C)(C)c1cc(-c2cncnc2)nc(... | [
0.11102154850959778,
0.10938289761543274,
0.10859363526105881,
0.10724441707134247,
0.10718704015016556,
0.10508862137794495,
0.10487323999404907,
0.10410923510789871,
0.1035972461104393,
0.10224935412406921,
0.10165631771087646,
0.10063079744577408,
0.10036896169185638,
0.0999552905559539... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,505 | test | CCc1c(-c2ccc(Cl)cc2)c(N)nc(N)n1 | [M+H]+ | null | null | 249.09015 | 20 | null | null | 86 | 1,872 | 0.059965 | CC(C)Cn1[nH]cc2c(Cl)nc3nccc3c21 | 0.089762 | [
"CC(C)Cn1[nH]cc2c(Cl)nc3nccc3c21",
"Cc1nn(C)c2nc3ccccc3c(N)c12.Cl",
"CN(C)c1nc(N)nc(Cl)c1-c1ccccc1",
"Cc1cc(-c2cc(Cl)nc(C3CC3)n2)n(C)n1",
"Nc1ccc2nc(Cl)nc(N3CCCC3)c2c1",
"NC(c1ccc(Cl)cc1)c1n[nH]c(C2CC2)n1",
"Cc1ccc(Cl)c(Nc2cccc(NN)n2)c1",
"CN(C)c1ncc(-c2cccc(Cl)c2)c(N)n1",
"CN(C)c1ccc(-c2ncnc(N)c2Cl... | [
0.08976157009601593,
0.08101113885641098,
0.0779561847448349,
0.07771797478199005,
0.0742424726486206,
0.07274994999170303,
0.07062985748052597,
0.06974059343338013,
0.06940410286188126,
0.06926589459180832,
0.06902895867824554,
0.06895225495100021,
0.06843454390764236,
0.06733381003141403... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,506 | test | CCc1c(-c2ccc(Cl)cc2)c(N)nc(N)n1 | [M+H]+ | null | null | 249.09015 | 60 | null | null | 44 | 1,872 | 0.090353 | Cc1cc(Cl)cc2c1nc1[nH]c(CCN)cn12 | 0.110316 | [
"Cc1cc(Cl)cc2c1nc1[nH]c(CCN)cn12",
"Cc1nn(C)cc1-c1nc(Cl)c2c(n1)CCC2",
"CN1Cc2nn(-c3ccc(Cl)cc3)c(N)c2C1",
"Cc1nn(C)c2nc3ccccc3c(N)c12.Cl",
"CN(C)c1nc(N)cc(-c2ccc(Cl)cc2)n1",
"C=CCn1nnc(CN)c1-c1ccc(Cl)cc1",
"Cc1ncn(-c2ccc(Cl)cc2C(=N)N)c1C",
"Cc1ncn(-c2cc(Cl)ccc2C(=N)N)c1C",
"CC(C)(C)c1cc(-c2cncnc2)nc(... | [
0.11031637340784073,
0.10764143615961075,
0.106892891228199,
0.10686191916465759,
0.10624812543392181,
0.10437140613794327,
0.10373717546463013,
0.10279618948698044,
0.10263951122760773,
0.10120972990989685,
0.10104577243328094,
0.09956249594688416,
0.09931521117687225,
0.09875091165304184... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,507 | test | CCc1c(-c2ccc(Cl)cc2)c(N)nc(N)n1 | [M+H]+ | null | null | 249.09015 | 20 | null | null | 29 | 1,872 | 0.101811 | CN1Cc2nn(-c3ccc(Cl)cc3)c(N)c2C1 | 0.131242 | [
"CN1Cc2nn(-c3ccc(Cl)cc3)c(N)c2C1",
"CN1Cc2nn(-c3cccc(Cl)c3)c(N)c2C1",
"CN(C)C1Cc2cc3nnc(Cl)nc3cc2C1",
"CN1Cc2c(N)nn(-c3cccc(Cl)c3)c2C1",
"Cc1cc(Cl)c2nc3n(C)c(CN)cn3c2c1",
"Cc1cc(-n2cc(Cl)c(C)n2)ccc1C(=N)N",
"CN1Cc2nn(-c3ccccc3Cl)c(N)c2C1",
"Nc1ccc(-c2c(Cl)cc(N)c(N)c2N)cc1",
"Cc1ncn(-c2ccc(Cl)cc2C(=N... | [
0.13124150037765503,
0.12706899642944336,
0.12258823961019516,
0.11604052782058716,
0.11600488424301147,
0.11512698233127594,
0.11314626038074493,
0.11137286573648453,
0.1103493720293045,
0.10967967659235,
0.10897845029830933,
0.1089433878660202,
0.10797213017940521,
0.10752591490745544,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,508 | test | CCc1c(-c2ccc(Cl)cc2)c(N)nc(N)n1 | [M+H]+ | null | null | 249.09015 | 20 | null | null | 18 | 1,872 | 0.092937 | CN1Cc2nn(-c3ccc(Cl)cc3)c(N)c2C1 | 0.114994 | [
"CN1Cc2nn(-c3ccc(Cl)cc3)c(N)c2C1",
"CN1Cc2nn(-c3cccc(Cl)c3)c(N)c2C1",
"Cc1cc(-c2cc(Cl)nc(C3CC3)n2)n(C)n1",
"Cc1nn(C)c2nc3ccccc3c(N)c12.Cl",
"Cc1cc(Cl)c2nc3n(C)c(CN)cn3c2c1",
"Nc1ccc(-c2c(Cl)cc(N)c(N)c2N)cc1",
"CN(C)C1Cc2cc3nnc(Cl)nc3cc2C1",
"Nc1cc(-c2ccc(Cl)cc2)c(N)c(N)c1N",
"CN1Cc2c(N)nn(-c3cccc(Cl... | [
0.11499357223510742,
0.11334508657455444,
0.10707297176122665,
0.10501804202795029,
0.1023530438542366,
0.10226058214902878,
0.10133501887321472,
0.1000632718205452,
0.09984707832336426,
0.09856963902711868,
0.09843121469020844,
0.09779798984527588,
0.0971926748752594,
0.09637469798326492,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,509 | test | CCc1c(-c2ccc(Cl)cc2)c(N)nc(N)n1 | [M+H]+ | null | null | 249.09015 | 60 | null | null | 30 | 1,872 | 0.096811 | Cc1nn(C)cc1-c1nc(Cl)c2c(n1)CCC2 | 0.11263 | [
"Cc1nn(C)cc1-c1nc(Cl)c2c(n1)CCC2",
"Cc1cc(Cl)cc2c1nc1[nH]c(CCN)cn12",
"CN1Cc2nn(-c3ccc(Cl)cc3)c(N)c2C1",
"Cc1ncn(-c2ccc(Cl)cc2C(=N)N)c1C",
"CN(C)C1Cc2cc3nnc(Cl)nc3cc2C1",
"Cc1nn(C)c2nc3ccccc3c(N)c12.Cl",
"Cc1ncn(-c2cc(Cl)ccc2C(=N)N)c1C",
"CN(C)c1nc(N)cc(-c2ccc(Cl)cc2)n1",
"Cn1ccnc1-c1nc(Cl)c2c(n1)CC... | [
0.11263015121221542,
0.11164253950119019,
0.11055085062980652,
0.10964614152908325,
0.10948696732521057,
0.10849634557962418,
0.10799522697925568,
0.10795541852712631,
0.10615198314189911,
0.10415644198656082,
0.10384983569383621,
0.10316504538059235,
0.10289835929870605,
0.102332003414630... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,510 | test | CCc1c(-c2ccc(Cl)cc2)c(N)nc(N)n1 | [M+H]+ | null | null | 249.09015 | 15 | null | null | 100 | 1,872 | 0.059131 | CC(C)Cn1[nH]cc2c(Cl)nc3nccc3c21 | 0.092664 | [
"CC(C)Cn1[nH]cc2c(Cl)nc3nccc3c21",
"Cc1nn(C)c2nc3ccccc3c(N)c12.Cl",
"CN(C)c1nc(N)nc(Cl)c1-c1ccccc1",
"Cc1cc(-c2cc(Cl)nc(C3CC3)n2)n(C)n1",
"Nc1ccc2nc(Cl)nc(N3CCCC3)c2c1",
"NC(c1ccc(Cl)cc1)c1n[nH]c(C2CC2)n1",
"Nc1cccc2nc(Cl)nc(N3CCCC3)c12",
"CN(C)c1ccc(-c2ncnc(N)c2Cl)cc1",
"Cc1cc(-n2nc3c(c2Cl)CCCC3)nc... | [
0.09266410022974014,
0.08064845949411392,
0.07786746323108673,
0.07721744477748871,
0.0733235627412796,
0.07240624725818634,
0.07205352187156677,
0.07137897610664368,
0.07067719101905823,
0.07058196514844894,
0.07025029510259628,
0.07001429796218872,
0.06974915415048599,
0.0696691051125526... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,511 | test | CCc1c(-c2ccc(Cl)cc2)c(N)nc(N)n1 | [M+H]+ | null | null | 249.09015 | 20 | null | null | 105 | 1,872 | 0.058493 | CC(C)Cn1[nH]cc2c(Cl)nc3nccc3c21 | 0.091369 | [
"CC(C)Cn1[nH]cc2c(Cl)nc3nccc3c21",
"Cc1nn(C)c2nc3ccccc3c(N)c12.Cl",
"CN(C)c1nc(N)nc(Cl)c1-c1ccccc1",
"Cc1cc(-c2cc(Cl)nc(C3CC3)n2)n(C)n1",
"Nc1ccc2nc(Cl)nc(N3CCCC3)c2c1",
"NC(c1ccc(Cl)cc1)c1n[nH]c(C2CC2)n1",
"CN(C)c1ccc(-c2ncnc(N)c2Cl)cc1",
"CN(C)c1cccc(Nc2ccnc(Cl)n2)c1",
"Nc1cccc2nc(Cl)nc(N3CCCC3)c1... | [
0.09136923402547836,
0.079424649477005,
0.0772382840514183,
0.07659876346588135,
0.07311961054801941,
0.07247157394886017,
0.07073158770799637,
0.07051517814397812,
0.07007890939712524,
0.06990072131156921,
0.06982987374067307,
0.06974311918020248,
0.06968379765748978,
0.06863518059253693,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,512 | test | CCc1c(-c2ccc(Cl)cc2)c(N)nc(N)n1 | [M+H]+ | null | null | 249.09015 | 60 | null | null | 30 | 1,872 | 0.096636 | Cc1nn(C)cc1-c1nc(Cl)c2c(n1)CCC2 | 0.112614 | [
"Cc1nn(C)cc1-c1nc(Cl)c2c(n1)CCC2",
"Cc1cc(Cl)cc2c1nc1[nH]c(CCN)cn12",
"CN1Cc2nn(-c3ccc(Cl)cc3)c(N)c2C1",
"Cc1ncn(-c2ccc(Cl)cc2C(=N)N)c1C",
"CN(C)C1Cc2cc3nnc(Cl)nc3cc2C1",
"Cc1nn(C)c2nc3ccccc3c(N)c12.Cl",
"CN(C)c1nc(N)cc(-c2ccc(Cl)cc2)n1",
"Cc1ncn(-c2cc(Cl)ccc2C(=N)N)c1C",
"Cn1ccnc1-c1nc(Cl)c2c(n1)CC... | [
0.11261443793773651,
0.11168643087148666,
0.11039171367883682,
0.10957026481628418,
0.10926314443349838,
0.10848265886306763,
0.10801667720079422,
0.10793125629425049,
0.1060851663351059,
0.10403414815664291,
0.10381882637739182,
0.10308005660772324,
0.1028849333524704,
0.10250844061374664... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,513 | test | CCc1c(-c2ccc(Cl)cc2)c(N)nc(N)n1 | [M+H]+ | null | null | 249.09015 | 20 | null | null | 98 | 1,872 | 0.059497 | CC(C)Cn1[nH]cc2c(Cl)nc3nccc3c21 | 0.092305 | [
"CC(C)Cn1[nH]cc2c(Cl)nc3nccc3c21",
"Cc1nn(C)c2nc3ccccc3c(N)c12.Cl",
"CN(C)c1nc(N)nc(Cl)c1-c1ccccc1",
"Cc1cc(-c2cc(Cl)nc(C3CC3)n2)n(C)n1",
"Nc1ccc2nc(Cl)nc(N3CCCC3)c2c1",
"NC(c1ccc(Cl)cc1)c1n[nH]c(C2CC2)n1",
"CN(C)c1ccc(-c2ncnc(N)c2Cl)cc1",
"Nc1cccc2nc(Cl)nc(N3CCCC3)c12",
"CN(C)c1cccc(Nc2ccnc(Cl)n2)c... | [
0.09230507910251617,
0.08090715855360031,
0.07822804898023605,
0.07742015272378922,
0.07391925156116486,
0.0727764442563057,
0.07125008851289749,
0.07096521556377411,
0.07051731646060944,
0.07039137184619904,
0.07036589086055756,
0.07030440121889114,
0.06996141374111176,
0.0693755745887756... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,514 | test | CN(C)c1cccc(-n2c(C(F)(F)F)nn(C)c2=S)c1 | [M+H]+ | null | null | 303.08858 | 20 | null | null | 5 | 383 | 0.107466 | CSC1=NC=C(C(=N1)N2CCC(CC2)C(F)(F)F)C#N | 0.117289 | [
"CSC1=NC=C(C(=N1)N2CCC(CC2)C(F)(F)F)C#N",
"CSC1=NC=C(C(=N1)N2CCCC(C2)C(F)(F)F)C#N",
"CC(C)NC1=C2C(=CC(=N1)C(F)(F)F)C=NC(=N2)SC",
"C=CCSCCNC1=NC=CN2C1=CC(=N2)C(F)(F)F",
"CN(C)c1cccc(-n2c(C(F)(F)F)nn(C)c2=S)c1",
"C1CC2CN(CC1N2CC(F)(F)F)C3=NC(=CS3)C#N",
"CC1=CSC(=N1)CC(C2=NC=C(C=C2)C(F)(F)F)NN",
"CC1=CC(... | [
0.11728905141353607,
0.11289403587579727,
0.11226513236761093,
0.11179855465888977,
0.10746568441390991,
0.1039399653673172,
0.10286960750818253,
0.10212597995996475,
0.10099473595619202,
0.10045193135738373,
0.09989391267299652,
0.0997706800699234,
0.09950454533100128,
0.09943889081478119... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,515 | test | CN(C)c1cccc(-n2c(C(F)(F)F)nn(C)c2=S)c1 | [M+H]+ | null | null | 303.08858 | 20 | null | null | 1 | 383 | 0.120918 | CN(C)c1cccc(-n2c(C(F)(F)F)nn(C)c2=S)c1 | 0.120918 | [
"CN(C)c1cccc(-n2c(C(F)(F)F)nn(C)c2=S)c1",
"CSC1=NC=C(C(=N1)N2CCC(CC2)C(F)(F)F)C#N",
"C1=CC(=CN=C1)C2=NNC(=S)N2CCCCC(F)(F)F",
"CC(C)NC1=C2C(=CC(=N1)C(F)(F)F)C=NC(=N2)SC",
"C1=CC=NC(=C1)C2=NNC(=S)N2CCCCC(F)(F)F",
"CC1=CSC(=N1)CC(C2=NC=C(C=C2)C(F)(F)F)NN",
"CC1=CSC(=N1)CC(C2=C(C=CN=C2)C(F)(F)F)NN",
"CNC1... | [
0.12091821432113647,
0.10262471437454224,
0.10198158770799637,
0.10047351568937302,
0.09560829401016235,
0.09538590162992477,
0.09321609884500504,
0.0930364653468132,
0.09299150109291077,
0.09248262643814087,
0.0924544408917427,
0.0911058783531189,
0.0910109430551529,
0.09083855152130127,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,516 | test | CN(C)c1cccc(-n2c(C(F)(F)F)nn(C)c2=S)c1 | [M+H]+ | null | null | 303.08858 | 60 | null | null | 205 | 383 | 0.077138 | CSC1=NC=C(C(=N1)N2CCC(CC2)C(F)(F)F)C#N | 0.117008 | [
"CSC1=NC=C(C(=N1)N2CCC(CC2)C(F)(F)F)C#N",
"C=CCSCCNC1=NC=CN2C1=CC(=N2)C(F)(F)F",
"CSC1=NC=C(C(=N1)N2CCCC(C2)C(F)(F)F)C#N",
"C1CC2CN(CC1N2CC(F)(F)F)C3=NC(=CS3)C#N",
"CC(C)NC1=C2C(=CC(=N1)C(F)(F)F)C=NC(=N2)SC",
"CN1C=CC(=N1)C2=NC(=C(S2)CNC3CC3)C(F)(F)F",
"CNC(CSC1=NC=NN1)C2=CC(=CC=C2)C(F)(F)F",
"C1CC1NC... | [
0.11700771749019623,
0.1138157770037651,
0.11378215998411179,
0.10479767620563507,
0.10466009378433228,
0.100038081407547,
0.09986986964941025,
0.0997203066945076,
0.09927438944578171,
0.09917840361595154,
0.09881941974163055,
0.09849129617214203,
0.09839760512113571,
0.09804289042949677,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,517 | test | CN(C)c1cccc(-n2c(C(F)(F)F)nn(C)c2=S)c1 | [M+H]+ | null | null | 303.08858 | 30 | null | null | 1 | 383 | 0.124393 | CN(C)c1cccc(-n2c(C(F)(F)F)nn(C)c2=S)c1 | 0.124393 | [
"CN(C)c1cccc(-n2c(C(F)(F)F)nn(C)c2=S)c1",
"CC(C)NC1=C2C(=CC(=N1)C(F)(F)F)C=NC(=N2)SC",
"CSC1=NC=C(C(=N1)N2CCC(CC2)C(F)(F)F)C#N",
"CCC1=C(C=C(C(=C1)C)N2C(=NC(=N2)C(F)(F)F)N)S",
"CC1=CC(=C(C=C1N2C(=NC(=N2)C(F)(F)F)NC)S)C",
"CC1=CSC(=N1)CC(C2=NC=C(C=C2)C(F)(F)F)NN",
"CSC1=NC=C(C(=N1)N2CCCC(C2)C(F)(F)F)C#N"... | [
0.1243932768702507,
0.11288304626941681,
0.1050119698047638,
0.10352130234241486,
0.10342994332313538,
0.10172536969184875,
0.10085121542215347,
0.10001599788665771,
0.10000975430011749,
0.09725416451692581,
0.0972282886505127,
0.09717212617397308,
0.09651319682598114,
0.09575921297073364,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,518 | test | CN(C)c1cccc(-n2c(C(F)(F)F)nn(C)c2=S)c1 | [M+H]+ | null | null | 303.08858 | 20 | null | null | 1 | 383 | 0.09762 | CN(C)c1cccc(-n2c(C(F)(F)F)nn(C)c2=S)c1 | 0.09762 | [
"CN(C)c1cccc(-n2c(C(F)(F)F)nn(C)c2=S)c1",
"C1=CC(=CN=C1)C2=NNC(=S)N2CCCCC(F)(F)F",
"CC1=CC2=C(C=C1)N=C(N2)SCC(C(=N)N)C(F)(F)F",
"CCN1C(=NN=C1SCCC(F)(F)F)C2=CC=NC=C2",
"C1=CC=NC(=C1)C2=NNC(=S)N2CCCCC(F)(F)F",
"CNC1=NC2=CC=CC=C2C(=N1)NCCSC(F)(F)F",
"CCNCC1=C(C=C(C=C1)SC2=NC=NN2)C(F)(F)F",
"CC1=NN(C(=C1)... | [
0.0976196900010109,
0.07970382273197174,
0.0740547925233841,
0.0693364366889,
0.06885549426078796,
0.06777660548686981,
0.06430952996015549,
0.06293784081935883,
0.06142370402812958,
0.061382804065942764,
0.060879599303007126,
0.06078891456127167,
0.059233855456113815,
0.058975700289011,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,519 | test | CN(C)c1cccc(-n2c(C(F)(F)F)nn(C)c2=S)c1 | [M+H]+ | null | null | 303.08858 | 20 | null | null | 109 | 383 | 0.090304 | CN1C=CC(=N1)C2=NC(=C(S2)CNC3CC3)C(F)(F)F | 0.114745 | [
"CN1C=CC(=N1)C2=NC(=C(S2)CNC3CC3)C(F)(F)F",
"C1CC1N(CC2=NC(=C3C=CSC3=N2)N)CC(F)(F)F",
"CC1CC(N2C(=NC(=N2)C3=C(C=CS3)C)N1)C(F)(F)F",
"CN1C=NC=C1C2=NC(=C(S2)CNC3CC3)C(F)(F)F",
"C1CC2CN(CC1N2CC(F)(F)F)C3=NC(=CS3)C#N",
"C1CC1NCC2=NC(=CS2)CN3C=CC(=N3)C(F)(F)F",
"CSC1=NC=C(C(=N1)N2CCCC(C2)C(F)(F)F)C#N",
"CS... | [
0.11474546790122986,
0.1139083057641983,
0.11321625113487244,
0.11135028302669525,
0.11116594821214676,
0.11099491268396378,
0.11062923073768616,
0.10899359732866287,
0.10896782577037811,
0.10814318060874939,
0.1075187399983406,
0.10736408829689026,
0.10668333619832993,
0.10661680996417999... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,520 | test | CN(C)c1cccc(-n2c(C(F)(F)F)nn(C)c2=S)c1 | [M+H]+ | null | null | 303.08858 | 20 | null | null | 155 | 383 | 0.103055 | CN1C=CC(=N1)C2=NC(=C(S2)CNC3CC3)C(F)(F)F | 0.133496 | [
"CN1C=CC(=N1)C2=NC(=C(S2)CNC3CC3)C(F)(F)F",
"CC1CC(N2C(=NC(=N2)C3=C(C=CS3)C)N1)C(F)(F)F",
"CN(CCC1=CC=CS1)C2=NC(=NC(=C2)C(F)(F)F)N",
"C1CC1N(CC2=NC(=C3C=CSC3=N2)N)CC(F)(F)F",
"CC(CC1=CC=CS1)NC2=NC(=NC(=C2)C(F)(F)F)N",
"CCN(CC1=CC=CS1)C2=NC(=NC(=C2)C(F)(F)F)N",
"CC(C1=CC=CS1)NC2=NC(=NC(=C2)C(F)(F)F)NC",
... | [
0.13349559903144836,
0.13251659274101257,
0.13223333656787872,
0.13057538866996765,
0.13051189482212067,
0.1304645836353302,
0.1296539604663849,
0.12935000658035278,
0.12884312868118286,
0.12873360514640808,
0.12751591205596924,
0.12724743783473969,
0.12724527716636658,
0.12618817389011383... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,521 | test | CN(C)c1cccc(-n2c(C(F)(F)F)nn(C)c2=S)c1 | [M+H]+ | null | null | 303.08858 | 45 | null | null | 304 | 383 | 0.059496 | CN(CCC1=CC=CS1)C2=NC(=NC(=C2)C(F)(F)F)N | 0.122418 | [
"CN(CCC1=CC=CS1)C2=NC(=NC(=C2)C(F)(F)F)N",
"CCN(CC1=CC=CS1)C2=NC(=NC(=C2)C(F)(F)F)N",
"CC(C1=CC=CS1)NC2=NC(=NC(=C2)C(F)(F)F)NC",
"CC(CC1=CC=CS1)NC2=NC(=NC(=C2)C(F)(F)F)N",
"CN(CCC1=CC=CS1)C2=NC(=NC(=C2)N)C(F)(F)F",
"CC(C1=CC=CS1)NC2=NC(=NC(=C2)NC)C(F)(F)F",
"CCN(CC1=CC=CS1)C2=NC(=NC(=C2)N)C(F)(F)F",
"... | [
0.12241777777671814,
0.12021004408597946,
0.11876491457223892,
0.1185033842921257,
0.11845897883176804,
0.11641236394643784,
0.11564354598522186,
0.11467539519071579,
0.11389082670211792,
0.11386052519083023,
0.11383101344108582,
0.11309392750263214,
0.11230778694152832,
0.1121779307723045... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,522 | test | CN(C)c1cccc(-n2c(C(F)(F)F)nn(C)c2=S)c1 | [M+H]+ | null | null | 303.08858 | 60 | null | null | 346 | 383 | 0.046351 | CN(CCC1=CC=CS1)C2=NC(=NC(=C2)C(F)(F)F)N | 0.118265 | [
"CN(CCC1=CC=CS1)C2=NC(=NC(=C2)C(F)(F)F)N",
"CCN(CC1=CC=CS1)C2=NC(=NC(=C2)C(F)(F)F)N",
"CC(C1=CC=CS1)NC2=NC(=NC(=C2)C(F)(F)F)NC",
"CN(CCC1=CC=CS1)C2=NC(=NC(=C2)N)C(F)(F)F",
"CC(C1=CC=CS1)NC2=NC(=NC(=C2)NC)C(F)(F)F",
"CC(CC1=CC=CS1)NC2=NC(=NC(=C2)C(F)(F)F)N",
"CCN(CC1=CC=CS1)C2=NC(=NC(=C2)N)C(F)(F)F",
"... | [
0.11826473474502563,
0.11589587479829788,
0.11580527573823929,
0.11537276953458786,
0.11397671699523926,
0.11368425190448761,
0.11260208487510681,
0.1119309589266777,
0.11174415051937103,
0.1111045777797699,
0.11048408597707748,
0.10977762192487717,
0.10976647585630417,
0.10925894230604172... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,523 | test | CN(C)c1cccc(-n2c(C(F)(F)F)nn(C)c2=S)c1 | [M+H]+ | null | null | 303.08858 | 20 | null | null | 1 | 383 | 0.178973 | CN(C)c1cccc(-n2c(C(F)(F)F)nn(C)c2=S)c1 | 0.178973 | [
"CN(C)c1cccc(-n2c(C(F)(F)F)nn(C)c2=S)c1",
"C1CCC2=C(C1)C3=C(N=C(N=C3S2)CC(F)(F)F)NN",
"C1CCC(CC1)SC2=NN3C(=NN=C3C(F)(F)F)C=C2",
"CC(C)NC1=C2C(=CC(=N1)C(F)(F)F)C=NC(=N2)SC",
"CC1=NC2=NC(=NN2C(=C1)SC3CCCC3)C(F)(F)F",
"CC1=CC(=CC(=N1)C)C(C2=CN=C(S2)C(F)(F)F)NN",
"CC(C)C1=NC(=CC(=N1)NC)C2=CN=C(S2)C(F)(F)F",... | [
0.1789732277393341,
0.13035894930362701,
0.12615080177783966,
0.11664783954620361,
0.11570253223180771,
0.11479978263378143,
0.11178770661354065,
0.11127129197120667,
0.11104452610015869,
0.10874645411968231,
0.10759424418210983,
0.10741154849529266,
0.10737834125757217,
0.1070369184017181... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,524 | test | CN(C)c1cccc(-n2c(C(F)(F)F)nn(C)c2=S)c1 | [M+H]+ | null | null | 303.08858 | 60 | null | null | 344 | 383 | 0.046287 | CN(CCC1=CC=CS1)C2=NC(=NC(=C2)C(F)(F)F)N | 0.118383 | [
"CN(CCC1=CC=CS1)C2=NC(=NC(=C2)C(F)(F)F)N",
"CCN(CC1=CC=CS1)C2=NC(=NC(=C2)C(F)(F)F)N",
"CC(C1=CC=CS1)NC2=NC(=NC(=C2)C(F)(F)F)NC",
"CN(CCC1=CC=CS1)C2=NC(=NC(=C2)N)C(F)(F)F",
"CC(C1=CC=CS1)NC2=NC(=NC(=C2)NC)C(F)(F)F",
"CC(CC1=CC=CS1)NC2=NC(=NC(=C2)C(F)(F)F)N",
"CCN(CC1=CC=CS1)C2=NC(=NC(=C2)N)C(F)(F)F",
"... | [
0.11838334053754807,
0.1160561740398407,
0.11594406515359879,
0.11551656574010849,
0.11413446813821793,
0.1138286143541336,
0.11276399344205856,
0.11206316202878952,
0.11177636682987213,
0.11111102998256683,
0.11052289605140686,
0.10990329831838608,
0.10988951474428177,
0.10934829711914062... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,525 | test | CN(C)c1cccc(-n2c(C(F)(F)F)nn(C)c2=S)c1 | [M+H]+ | null | null | 303.08858 | 45 | null | null | 305 | 383 | 0.058452 | CN(CCC1=CC=CS1)C2=NC(=NC(=C2)C(F)(F)F)N | 0.122305 | [
"CN(CCC1=CC=CS1)C2=NC(=NC(=C2)C(F)(F)F)N",
"CCN(CC1=CC=CS1)C2=NC(=NC(=C2)C(F)(F)F)N",
"CC(C1=CC=CS1)NC2=NC(=NC(=C2)C(F)(F)F)NC",
"CN(CCC1=CC=CS1)C2=NC(=NC(=C2)N)C(F)(F)F",
"CC(CC1=CC=CS1)NC2=NC(=NC(=C2)C(F)(F)F)N",
"CC(C1=CC=CS1)NC2=NC(=NC(=C2)NC)C(F)(F)F",
"CCN(CC1=CC=CS1)C2=NC(=NC(=C2)N)C(F)(F)F",
"... | [
0.12230493128299713,
0.12018637359142303,
0.11870593577623367,
0.11843102425336838,
0.11841373890638351,
0.11641376465559006,
0.11565108597278595,
0.11459697782993317,
0.11386415362358093,
0.11374204605817795,
0.11353287100791931,
0.11297379434108734,
0.11200462281703949,
0.111981481313705... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,526 | test | CN(C)c1cccc(-n2c(C(F)(F)F)nn(C)c2=S)c1 | [M+H]+ | null | null | 303.08858 | 20 | null | null | 1 | 383 | 0.178246 | CN(C)c1cccc(-n2c(C(F)(F)F)nn(C)c2=S)c1 | 0.178246 | [
"CN(C)c1cccc(-n2c(C(F)(F)F)nn(C)c2=S)c1",
"C1CCC2=C(C1)C3=C(N=C(N=C3S2)CC(F)(F)F)NN",
"C1CCC(CC1)SC2=NN3C(=NN=C3C(F)(F)F)C=C2",
"CC(C)NC1=C2C(=CC(=N1)C(F)(F)F)C=NC(=N2)SC",
"CC1=NC2=NC(=NN2C(=C1)SC3CCCC3)C(F)(F)F",
"CC1=CC(=CC(=N1)C)C(C2=CN=C(S2)C(F)(F)F)NN",
"CC(C)C1=NC(=CC(=N1)NC)C2=CN=C(S2)C(F)(F)F",... | [
0.17824624478816986,
0.12982021272182465,
0.12601011991500854,
0.11509197950363159,
0.11472770571708679,
0.11384044587612152,
0.11094328761100769,
0.11039324849843979,
0.10982359945774078,
0.1078406423330307,
0.10724902153015137,
0.10692936182022095,
0.10663843899965286,
0.1060712635517120... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,527 | test | CSc1ncc(C#N)c(N2CCC(C(F)(F)F)CC2)n1 | [M+H]+ | null | null | 303.08858 | 20 | null | null | 105 | 383 | 0.103268 | C1CSCC(N1)CC2=NN=C3N2C=C(C=C3)C(F)(F)F | 0.169703 | [
"C1CSCC(N1)CC2=NN=C3N2C=C(C=C3)C(F)(F)F",
"C1CC1N2C=CN=C2SCC3=NC=CN3CC(F)(F)F",
"CN1C2=C(N=CC(=C2)C(F)(F)F)N3CCNCC3C1=S",
"CN1CCN(CC1)C2=NC(=NC3=C2SC=C3)C(F)(F)F",
"C1CN(CCN1)C2=C3C=C(SC3=NC=N2)CC(F)(F)F",
"C1CN(CC(N1)N)C2=NC3=C(S2)C=C(C=C3)C(F)(F)F",
"C1CNCCC1C2=NC3=C(C(=C2)C(F)(F)F)SC(=N3)N",
"C1CN(... | [
0.16970278322696686,
0.16587883234024048,
0.16266675293445587,
0.15338388085365295,
0.15319709479808807,
0.15076857805252075,
0.1502927541732788,
0.14720144867897034,
0.1441306322813034,
0.14397843182086945,
0.14093585312366486,
0.13911297917366028,
0.13837000727653503,
0.1370835304260254,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,528 | test | CSc1ncc(C#N)c(N2CCC(C(F)(F)F)CC2)n1 | [M+H]+ | null | null | 303.08858 | 20 | null | null | 146 | 383 | 0.109199 | C1CSCC(N1)CC2=NN=C3N2C=C(C=C3)C(F)(F)F | 0.181998 | [
"C1CSCC(N1)CC2=NN=C3N2C=C(C=C3)C(F)(F)F",
"C1CC1N2C=CN=C2SCC3=NC=CN3CC(F)(F)F",
"CN1C2=C(N=CC(=C2)C(F)(F)F)N3CCNCC3C1=S",
"CN1CCN(CC1)C2=NC(=NC3=C2SC=C3)C(F)(F)F",
"C1CN(CCN1)C2=C3C=C(SC3=NC=N2)CC(F)(F)F",
"C1CNCCC1C2=NC3=C(C(=C2)C(F)(F)F)SC(=N3)N",
"C1CN(CC(N1)N)C2=NC3=C(S2)C=C(C=C3)C(F)(F)F",
"C1CN(... | [
0.18199752271175385,
0.17578430473804474,
0.17447015643119812,
0.16655981540679932,
0.1653669774532318,
0.16266092658042908,
0.1597069948911667,
0.15889236330986023,
0.15713362395763397,
0.15607942640781403,
0.15380603075027466,
0.1523469090461731,
0.15162762999534607,
0.1508277952671051,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,529 | test | CSc1ncc(C#N)c(N2CCC(C(F)(F)F)CC2)n1 | [M+H]+ | null | null | 303.08858 | 60 | null | null | 16 | 383 | 0.115828 | C1CC1N2C=CN=C2SCC3=NC=CN3CC(F)(F)F | 0.133384 | [
"C1CC1N2C=CN=C2SCC3=NC=CN3CC(F)(F)F",
"CN1C2=C(N=CC(=C2)C(F)(F)F)N3CCNCC3C1=S",
"C1CSCC(N1)CC2=NN=C3N2C=C(C=C3)C(F)(F)F",
"CC1=NC=CN1CC2CN(C2)C3=NC(=CS3)C(F)(F)F",
"C1CNCCC1C2=NC3=C(C(=C2)C(F)(F)F)SC(=N3)N",
"CN1CCN(CC1)C2=NC(=NC3=C2SC=C3)C(F)(F)F",
"C1CN(CCN1)C2=C3C=C(SC3=NC=N2)CC(F)(F)F",
"C1CSC(CN1... | [
0.1333838403224945,
0.13326168060302734,
0.1288193315267563,
0.12598009407520294,
0.12574195861816406,
0.12514322996139526,
0.1237214133143425,
0.12267356365919113,
0.12236209958791733,
0.11869926750659943,
0.11807560920715332,
0.11733353137969971,
0.11723093688488007,
0.11706817895174026,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,530 | test | CSc1ncc(C#N)c(N2CCC(C(F)(F)F)CC2)n1 | [M+H]+ | null | null | 303.08858 | 20 | null | null | 91 | 383 | 0.07478 | C1CCC(CC1)SC2=NN3C(=NN=C3C(F)(F)F)C=C2 | 0.113156 | [
"C1CCC(CC1)SC2=NN3C(=NN=C3C(F)(F)F)C=C2",
"C1CCC2=C(C1)C3=C(N=C(N=C3S2)CC(F)(F)F)NN",
"CC(C)N1C(=NN=N1)SCC2=CC=C(C=C2)C(F)(F)F",
"CC1=NC2=NC(=NN2C(=C1)SC3CCCC3)C(F)(F)F",
"CC(C)SC1=NN=C(N1CC(F)(F)F)C2=CC=NC=C2",
"CC1=CC(=CC(=N1)C)C(C2=CN=C(S2)C(F)(F)F)NN",
"CC1=CSC(=N1)CC(C2=C(C=CN=C2)C(F)(F)F)NN",
"C... | [
0.1131560206413269,
0.11014857888221741,
0.09848707914352417,
0.09773248434066772,
0.09616558998823166,
0.0961584821343422,
0.09449517726898193,
0.09330720454454422,
0.09238521009683609,
0.09195099771022797,
0.09176252037286758,
0.09165647625923157,
0.091202013194561,
0.09103576838970184,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,531 | test | CSc1ncc(C#N)c(N2CCC(C(F)(F)F)CC2)n1 | [M+H]+ | null | null | 303.08858 | 60 | null | null | 13 | 383 | 0.115782 | CN1C2=C(N=CC(=C2)C(F)(F)F)N3CCNCC3C1=S | 0.130177 | [
"CN1C2=C(N=CC(=C2)C(F)(F)F)N3CCNCC3C1=S",
"C1CC1N2C=CN=C2SCC3=NC=CN3CC(F)(F)F",
"C1CSCC(N1)CC2=NN=C3N2C=C(C=C3)C(F)(F)F",
"CC1=NC=CN1CC2CN(C2)C3=NC(=CS3)C(F)(F)F",
"C1CNCCC1C2=NC3=C(C(=C2)C(F)(F)F)SC(=N3)N",
"CN1CCN(CC1)C2=NC(=NC3=C2SC=C3)C(F)(F)F",
"C1CN(CCN1)C2=C3C=C(SC3=NC=N2)CC(F)(F)F",
"C1CSC(CN1... | [
0.13017688691616058,
0.12961696088314056,
0.12527064979076385,
0.124168261885643,
0.12340700626373291,
0.12271079421043396,
0.12076745927333832,
0.12026636302471161,
0.11883867532014847,
0.11817295104265213,
0.11712616682052612,
0.11623332649469376,
0.11578243225812912,
0.11528793722391129... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,532 | test | CSc1ncc(C#N)c(N2CCC(C(F)(F)F)CC2)n1 | [M+H]+ | null | null | 303.08858 | 20 | null | null | 93 | 383 | 0.073937 | C1CCC(CC1)SC2=NN3C(=NN=C3C(F)(F)F)C=C2 | 0.113674 | [
"C1CCC(CC1)SC2=NN3C(=NN=C3C(F)(F)F)C=C2",
"C1CCC2=C(C1)C3=C(N=C(N=C3S2)CC(F)(F)F)NN",
"CC(C)N1C(=NN=N1)SCC2=CC=C(C=C2)C(F)(F)F",
"CC1=NC2=NC(=NN2C(=C1)SC3CCCC3)C(F)(F)F",
"CC1=CC(=CC(=N1)C)C(C2=CN=C(S2)C(F)(F)F)NN",
"CC(C)SC1=NN=C(N1CC(F)(F)F)C2=CC=NC=C2",
"CC1=CSC(=N1)CC(C2=C(C=CN=C2)C(F)(F)F)NN",
"C... | [
0.11367359757423401,
0.1096082553267479,
0.0995825007557869,
0.09780238568782806,
0.09549061954021454,
0.09524670243263245,
0.09425494074821472,
0.09350528568029404,
0.09260692447423935,
0.09184723347425461,
0.09180223196744919,
0.09159303456544876,
0.09134940057992935,
0.09109139442443848... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,533 | test | FC(F)(F)c1nc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)ncc1 | [M-H]- | null | null | 313.10302 | 20 | null | null | 14 | 172 | 0.102717 | CC1=NC2=NC(=NN2C(=C1)N3CCC(=O)NCC3)C(F)(F)F | 0.110681 | [
"CC1=NC2=NC(=NN2C(=C1)N3CCC(=O)NCC3)C(F)(F)F",
"C1CN2C(=CC=N2)CC1C(=O)NCC3=NC(=NN3)C(F)(F)F",
"CC1=NN2C(=N1)C=CC(=N2)N3CC(C(C3)C(F)(F)F)C(=O)N",
"CC1=NC2=NC(=NN2C(=C1)NC3CCN(C3=O)C)C(F)(F)F",
"C1CN(CCC1C2=NC=NN2)C(=O)C3=NNC(=C3)C(F)(F)F",
"C1CN(CCN1)C2=CC3=NC(=NN3C=C2)NC(=O)C(F)(F)F",
"CCN1C=CC(=N1)C(=O... | [
0.11068079620599747,
0.1082584410905838,
0.107642762362957,
0.10714060068130493,
0.10697378218173981,
0.10657103359699249,
0.10656504333019257,
0.10604075342416763,
0.1052180677652359,
0.10499513894319534,
0.10436949133872986,
0.10364070534706116,
0.10336539149284363,
0.10271745175123215,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,534 | test | FC(F)(F)c1nc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)ncc1 | [M-H]- | null | null | 313.10302 | 20 | null | null | 10 | 172 | 0.126632 | C1CN(CCC1C2=NC=NN2)C(=O)C3=NNC(=C3)C(F)(F)F | 0.133269 | [
"C1CN(CCC1C2=NC=NN2)C(=O)C3=NNC(=C3)C(F)(F)F",
"C1CCC2=C(CC1)NN=C2C(=O)NC3=NNC(=N3)C(F)(F)F",
"C1CN(CCN1)C2=CC3=NC(=NN3C=C2)NC(=O)C(F)(F)F",
"CC1=NC2=NC(=NN2C(=C1)N3CCC(=O)NCC3)C(F)(F)F",
"CCN1C=CC(=N1)C(=O)N2CCN3C(=NN=C3C(F)(F)F)C2",
"CC1=NC2=NC(=NN2C(=C1)NC3CCN(C3=O)C)C(F)(F)F",
"C1CN2C(=CC=N2)CC1C(=O... | [
0.13326916098594666,
0.1300915777683258,
0.1293034702539444,
0.1284005492925644,
0.1281706690788269,
0.12810303270816803,
0.12800508737564087,
0.1271766573190689,
0.1267702281475067,
0.12663191556930542,
0.12605738639831543,
0.12599709630012512,
0.12578317523002625,
0.12560699880123138,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,535 | test | FC(F)(F)c1nc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)ncc1 | [M-H]- | null | null | 313.10302 | 60 | null | null | 11 | 172 | 0.072532 | CCN1C=CC(=N1)C(=O)N2CCN3C(=NN=C3C(F)(F)F)C2 | 0.087072 | [
"CCN1C=CC(=N1)C(=O)N2CCN3C(=NN=C3C(F)(F)F)C2",
"CC1=CC(=NN1C)C(=O)N2CCN3C(=NN=C3C(F)(F)F)C2",
"CN1C(=CC(=N1)C(F)(F)F)C(=O)NC2CCCN3C2=NC=N3",
"C1CN2C(=CC=N2)CC1C(=O)NCC3=NC(=NN3)C(F)(F)F",
"CC1=CC=NN1CC(=O)N2CCN3C(=NN=C3C(F)(F)F)C2",
"C1CCC2=C(CC1)NN=C2C(=O)NC3=NNC(=N3)C(F)(F)F",
"C1CN(CCC1C2=NC=NN2)C(=O... | [
0.08707239478826523,
0.08194085210561752,
0.0790165588259697,
0.07818177342414856,
0.07532282918691635,
0.07493209838867188,
0.07408247143030167,
0.07333889603614807,
0.07296491414308548,
0.07255294173955917,
0.0725322812795639,
0.07212984561920166,
0.07189210504293442,
0.07057151198387146... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,536 | test | FC(F)(F)c1nc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)ncc1 | [M-H]- | null | null | 313.10302 | 30 | null | null | 16 | 172 | 0.079137 | CCN1C=CC(=N1)C(=O)N2CCN3C(=NN=C3C(F)(F)F)C2 | 0.094719 | [
"CCN1C=CC(=N1)C(=O)N2CCN3C(=NN=C3C(F)(F)F)C2",
"CC1=CC(=NN1C)C(=O)N2CCN3C(=NN=C3C(F)(F)F)C2",
"CN1C(=CC(=N1)C(F)(F)F)C(=O)NC2CCCN3C2=NC=N3",
"C1CN2C(=CC=N2)CC1C(=O)NCC3=NC(=NN3)C(F)(F)F",
"C1CN(CCC1C2=NC=NN2)C(=O)C3=NNC(=C3)C(F)(F)F",
"C1CCC2=C(CC1)NN=C2C(=O)NC3=NNC(=N3)C(F)(F)F",
"CC1=NN=C2N1CCN(C2)C(=... | [
0.09471876919269562,
0.08728045225143433,
0.08703931421041489,
0.08683329820632935,
0.0833556279540062,
0.08262453973293304,
0.08257869631052017,
0.08145055919885635,
0.08135770261287689,
0.08106441050767899,
0.08029496669769287,
0.07975424081087112,
0.07961570471525192,
0.0792969018220901... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,537 | test | FC(F)(F)c1nc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)ncc1 | [M-H]- | null | null | 313.10302 | 20 | null | null | 61 | 172 | 0.135818 | C1CN(CCC1C2=NNC(=O)N2)C3=NC=CC(=N3)C(F)(F)F | 0.150993 | [
"C1CN(CCC1C2=NNC(=O)N2)C3=NC=CC(=N3)C(F)(F)F",
"C1CN(CCC1C(=O)N)C2=NN3C(=NN=C3C(F)(F)F)C=C2",
"C1CN(CC1(CN2C=CN=N2)O)C3=NC=CC(=N3)C(F)(F)F",
"C1CN(CCC1C2=NC=NN2)C(=O)C3=NNC(=C3)C(F)(F)F",
"CC1=CC(=CC(=N1)N2CCOC(C2)C3=NNN=N3)C(F)(F)F",
"CC1=CC(=NC(=N1)N2CCOCC2C3=NC=NN3)C(F)(F)F",
"C1CCN(C1)C(=O)CNC2=NN3C... | [
0.1509932428598404,
0.14933425188064575,
0.14749635756015778,
0.14685949683189392,
0.1466706544160843,
0.14650684595108032,
0.14577580988407135,
0.14557364583015442,
0.14515961706638336,
0.14476405084133148,
0.14409631490707397,
0.14384886622428894,
0.14370398223400116,
0.1433972716331482,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,538 | test | FC(F)(F)c1nc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)ncc1 | [M-H]- | null | null | 313.10302 | 60 | null | null | 11 | 172 | 0.072532 | CCN1C=CC(=N1)C(=O)N2CCN3C(=NN=C3C(F)(F)F)C2 | 0.087073 | [
"CCN1C=CC(=N1)C(=O)N2CCN3C(=NN=C3C(F)(F)F)C2",
"CC1=CC(=NN1C)C(=O)N2CCN3C(=NN=C3C(F)(F)F)C2",
"CN1C(=CC(=N1)C(F)(F)F)C(=O)NC2CCCN3C2=NC=N3",
"C1CN2C(=CC=N2)CC1C(=O)NCC3=NC(=NN3)C(F)(F)F",
"CC1=CC=NN1CC(=O)N2CCN3C(=NN=C3C(F)(F)F)C2",
"C1CCC2=C(CC1)NN=C2C(=O)NC3=NNC(=N3)C(F)(F)F",
"C1CN(CCC1C2=NC=NN2)C(=O... | [
0.08707322925329208,
0.08194117248058319,
0.07901891320943832,
0.07818150520324707,
0.07532139122486115,
0.0749320238828659,
0.0740843415260315,
0.07334070652723312,
0.07296048849821091,
0.07255223393440247,
0.07253184169530869,
0.07213184237480164,
0.07189260423183441,
0.07057289034128189... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,539 | test | FC(F)(F)c1nc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)ncc1 | [M-H]- | null | null | 313.10302 | 30 | null | null | 17 | 172 | 0.079278 | CCN1C=CC(=N1)C(=O)N2CCN3C(=NN=C3C(F)(F)F)C2 | 0.094743 | [
"CCN1C=CC(=N1)C(=O)N2CCN3C(=NN=C3C(F)(F)F)C2",
"CC1=CC(=NN1C)C(=O)N2CCN3C(=NN=C3C(F)(F)F)C2",
"CN1C(=CC(=N1)C(F)(F)F)C(=O)NC2CCCN3C2=NC=N3",
"C1CN2C(=CC=N2)CC1C(=O)NCC3=NC(=NN3)C(F)(F)F",
"C1CN(CCC1C2=NC=NN2)C(=O)C3=NNC(=C3)C(F)(F)F",
"C1CCC2=C(CC1)NN=C2C(=O)NC3=NNC(=N3)C(F)(F)F",
"CC1=NN=C2N1CCN(C2)C(=... | [
0.09474320709705353,
0.0874321237206459,
0.0871630534529686,
0.0869089663028717,
0.0837184265255928,
0.08305386453866959,
0.08264876157045364,
0.08165391534566879,
0.08149591088294983,
0.08107924461364746,
0.08064284920692444,
0.08013921231031418,
0.07988212257623672,
0.07959000766277313,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,540 | test | FC(F)(F)c1nc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)ncc1 | [M-H]- | null | null | 313.10302 | 20 | null | null | 61 | 172 | 0.135811 | C1CN(CCC1C2=NNC(=O)N2)C3=NC=CC(=N3)C(F)(F)F | 0.151036 | [
"C1CN(CCC1C2=NNC(=O)N2)C3=NC=CC(=N3)C(F)(F)F",
"C1CN(CCC1C(=O)N)C2=NN3C(=NN=C3C(F)(F)F)C=C2",
"C1CN(CC1(CN2C=CN=N2)O)C3=NC=CC(=N3)C(F)(F)F",
"C1CN(CCC1C2=NC=NN2)C(=O)C3=NNC(=C3)C(F)(F)F",
"CC1=CC(=CC(=N1)N2CCOC(C2)C3=NNN=N3)C(F)(F)F",
"CC1=CC(=NC(=N1)N2CCOCC2C3=NC=NN3)C(F)(F)F",
"C1CCN(C1)C(=O)CNC2=NN3C... | [
0.15103565156459808,
0.14937859773635864,
0.1474502980709076,
0.14683960378170013,
0.14655254781246185,
0.14644016325473785,
0.14582432806491852,
0.14558330178260803,
0.14512397348880768,
0.14488165080547333,
0.14403118193149567,
0.14392206072807312,
0.1436508446931839,
0.14338494837284088... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,541 | test | FC(F)(F)c1nc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)ncc1 | [M+H]+ | null | null | 315.11757 | 20 | null | null | 66 | 172 | 0.128595 | CC1=CC(=C(N=N1)N2CC(C2)(C3=CN=NN3C)O)C(F)(F)F | 0.154765 | [
"CC1=CC(=C(N=N1)N2CC(C2)(C3=CN=NN3C)O)C(F)(F)F",
"C1CN(CCN1)C2=CC3=NC(=NN3C=C2)NC(=O)C(F)(F)F",
"CC1=CC(=NC(=N1)N2CC(C2)(C3=CN=NN3C)O)C(F)(F)F",
"C1COCCN1CC2=NN=NN2C3=NC=C(C=C3)C(F)(F)F",
"C1CN(CC1(CN2C=CN=N2)O)C3=NC=CC(=N3)C(F)(F)F",
"CC(C1=CN(N=N1)C2CN(C2)C3=NN=C(C=C3)C(F)(F)F)O",
"C1COCCN1C(C2=NC=C(C... | [
0.15476490557193756,
0.15186640620231628,
0.1503848284482956,
0.1480446457862854,
0.14742332696914673,
0.1458282172679901,
0.14513464272022247,
0.14434242248535156,
0.14417880773544312,
0.1438876986503601,
0.14386695623397827,
0.14351236820220947,
0.14319559931755066,
0.14288268983364105,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,542 | test | FC(F)(F)c1nc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)ncc1 | [M+H]+ | null | null | 315.11757 | 20 | null | null | 84 | 172 | 0.116658 | CC1=CC(=C(N=N1)N2CC(C2)(C3=CN=NN3C)O)C(F)(F)F | 0.155318 | [
"CC1=CC(=C(N=N1)N2CC(C2)(C3=CN=NN3C)O)C(F)(F)F",
"CC1=CC(=NC(=N1)N2CC(C2)(C3=CN=NN3C)O)C(F)(F)F",
"CC(C1=CN(N=N1)C2CN(C2)C3=NN=C(C=C3)C(F)(F)F)O",
"C1CN(CC1(CN2C=CN=N2)O)C3=NC=CC(=N3)C(F)(F)F",
"C1COCCN1C(C2=NC=C(C=C2)C(F)(F)F)C3=NNN=N3",
"COC1CC(N(C1)C2=NN=C(C=C2)C(F)(F)F)C3=NC=NN3",
"C1CN(CCN1)C2=CC3=... | [
0.15531828999519348,
0.15076562762260437,
0.1455497145652771,
0.14436642825603485,
0.14431236684322357,
0.14384452998638153,
0.14373086392879486,
0.1434592604637146,
0.14004258811473846,
0.13828156888484955,
0.1382596343755722,
0.13825015723705292,
0.1379583477973938,
0.13722160458564758,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,543 | test | FC(F)(F)c1nc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)ncc1 | [M+H]+ | null | null | 315.11757 | 60 | null | null | 15 | 172 | 0.092461 | C1CN2C(=CC=N2)CC1C(=O)NCC3=NC(=NN3)C(F)(F)F | 0.101991 | [
"C1CN2C(=CC=N2)CC1C(=O)NCC3=NC(=NN3)C(F)(F)F",
"C1CN(CCN1)C2=CC3=NC(=NN3C=C2)NC(=O)C(F)(F)F",
"CCN1C=CC(=N1)C(=O)N2CCN3C(=NN=C3C(F)(F)F)C2",
"CC1=NC2=NC(=NN2C(=C1)N3CCC(=O)NCC3)C(F)(F)F",
"CC1=CC(=NC(=N1)N2CC(C2)(C3=CN=NN3C)O)C(F)(F)F",
"CCOC1=NC(=CN=C1)N2CCN3C(=NN=C3C(F)(F)F)C2",
"CC1=CC(=NN1C)C(=O)N2C... | [
0.10199061781167984,
0.10101772099733353,
0.09922048449516296,
0.0985121876001358,
0.09810419380664825,
0.09751676768064499,
0.0973043143749237,
0.09667542576789856,
0.09606590867042542,
0.09500456601381302,
0.0947984904050827,
0.09340797364711761,
0.0932420864701271,
0.09311075508594513,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,544 | test | FC(F)(F)c1nc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)ncc1 | [M+H]+ | null | null | 315.11757 | 30 | null | null | 71 | 172 | 0.08526 | CC1=CC(=NC(=N1)N2CC(C2)(C3=CN=NN3C)O)C(F)(F)F | 0.113164 | [
"CC1=CC(=NC(=N1)N2CC(C2)(C3=CN=NN3C)O)C(F)(F)F",
"CC1=CC(=C(N=N1)N2CC(C2)(C3=CN=NN3C)O)C(F)(F)F",
"CC1=CC(=NC(=N1)N2CCOC(C2)C3=NC=NN3)C(F)(F)F",
"CC1=CC(=CC(=N1)N2CCOC(C2)C3=NNN=N3)C(F)(F)F",
"CN1C(=CC(=N1)C(F)(F)F)C(=O)NC2CCCN3C2=NC=N3",
"CCOC1=NC(=CN=C1)N2CCN3C(=NN=C3C(F)(F)F)C2",
"C1CN(CC1(CN2C=CN=N2... | [
0.11316438764333725,
0.10939818620681763,
0.1088656634092331,
0.10871032625436783,
0.10284244269132614,
0.10147980600595474,
0.101138174533844,
0.10083111375570297,
0.09991303086280823,
0.09989412128925323,
0.09929921478033066,
0.09888172149658203,
0.09812239557504654,
0.09792821109294891,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,545 | test | FC(F)(F)c1nc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)ncc1 | [M+H]+ | null | null | 315.11757 | 20 | null | null | 73 | 172 | 0.107332 | CC1=CC(=CC(=N1)N2CCOC(C2)C3=NNN=N3)C(F)(F)F | 0.143808 | [
"CC1=CC(=CC(=N1)N2CCOC(C2)C3=NNN=N3)C(F)(F)F",
"CC1=CC(=NC(=N1)N2CCC(C2)(C3=NNN=C3)O)C(F)(F)F",
"CC1=CC(=NC(=N1)NC2COCC2N3C=CN=N3)C(F)(F)F",
"COC1CC(N(C1)C2=NN=C(C=C2)C(F)(F)F)C3=NC=NN3",
"C1C(CC1N)C2=CC(=NC=N2)NCC3=NOC(=N3)C(F)(F)F",
"COC1CN(CC1C2=NNN=C2)C3=NN=C(C=C3)C(F)(F)F",
"C1CC(CN(C1)C2=NN=C(C=C2... | [
0.14380784332752228,
0.13572891056537628,
0.1353694349527359,
0.13330763578414917,
0.13156072795391083,
0.13090655207633972,
0.12961915135383606,
0.1292700469493866,
0.12901344895362854,
0.1288873851299286,
0.12867949903011322,
0.12852992117404938,
0.12773576378822327,
0.12680134177207947,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,546 | test | FC(F)(F)c1nc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)ncc1 | [M+H]+ | null | null | 315.11757 | 60 | null | null | 15 | 172 | 0.092664 | C1CN2C(=CC=N2)CC1C(=O)NCC3=NC(=NN3)C(F)(F)F | 0.102163 | [
"C1CN2C(=CC=N2)CC1C(=O)NCC3=NC(=NN3)C(F)(F)F",
"C1CN(CCN1)C2=CC3=NC(=NN3C=C2)NC(=O)C(F)(F)F",
"CCN1C=CC(=N1)C(=O)N2CCN3C(=NN=C3C(F)(F)F)C2",
"CC1=NC2=NC(=NN2C(=C1)N3CCC(=O)NCC3)C(F)(F)F",
"CC1=CC(=NC(=N1)N2CC(C2)(C3=CN=NN3C)O)C(F)(F)F",
"CCOC1=NC(=CN=C1)N2CCN3C(=NN=C3C(F)(F)F)C2",
"CC1=CC(=NN1C)C(=O)N2C... | [
0.1021629199385643,
0.10127928853034973,
0.09941862523555756,
0.09874559193849564,
0.09847445040941238,
0.09777455031871796,
0.0974767729640007,
0.09693247079849243,
0.09647288918495178,
0.09513889998197556,
0.09502065181732178,
0.09363505244255066,
0.09353569149971008,
0.09337711334228516... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
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