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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
508,547 | test | CC(C)CC(C)(CN)NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O | [M+H]+ | null | null | 333.1591 | 20 | null | null | 141 | 188 | 0.014503 | CC1=C(C(=NO1)N)S(=O)(=O)NCC2CN(CCO2)CC(C)C | 0.096127 | [
"CC1=C(C(=NO1)N)S(=O)(=O)NCC2CN(CCO2)CC(C)C",
"CC1=NN(C(=O)O1)CCS(=O)(=O)N2CCN(C(C2)C(C)C)C",
"CC(C)(C)NCC(COC1=NSN=C1N2CCOC(C2)O)O",
"CCCC1CN(CC1NS(=O)(=O)C)CC2=NOC(=N2)COC",
"CCC1=NOC(=C1)CN2CCC(C(C2)O)NS(=O)(=O)N(C)C",
"CC1CN(CCN1CC(C)(C)O)S(=O)(=O)C2=C(ON=C2N)C",
"CC1=NOC(=N1)CC2(CCCN(C2)CCS(=O)(=O)... | [
0.09612654149532318,
0.09509009122848511,
0.0926222875714302,
0.08987104892730713,
0.08407793939113617,
0.08335751295089722,
0.08254680037498474,
0.07714790850877762,
0.07642412185668945,
0.07513986527919769,
0.07120449841022491,
0.07037125527858734,
0.06874393671751022,
0.0685792714357376... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,548 | test | CC(C)CC(C)(CN)NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O | [M+H]+ | null | null | 333.1591 | 20 | null | null | 143 | 188 | 0.014156 | CC1=C(C(=NO1)N)S(=O)(=O)NCC2CN(CCO2)CC(C)C | 0.093947 | [
"CC1=C(C(=NO1)N)S(=O)(=O)NCC2CN(CCO2)CC(C)C",
"CC1=NN(C(=O)O1)CCS(=O)(=O)N2CCN(C(C2)C(C)C)C",
"CC(C)(C)NCC(COC1=NSN=C1N2CCOC(C2)O)O",
"CCCC1CN(CC1NS(=O)(=O)C)CC2=NOC(=N2)COC",
"CCC1=NOC(=C1)CN2CCC(C(C2)O)NS(=O)(=O)N(C)C",
"CC1CN(CCN1CC(C)(C)O)S(=O)(=O)C2=C(ON=C2N)C",
"CC1=NOC(=N1)CC2(CCCN(C2)CCS(=O)(=O)... | [
0.09394744038581848,
0.09385700523853302,
0.09012921899557114,
0.08716948330402374,
0.08181001245975494,
0.08100869506597519,
0.08057180047035217,
0.07698898762464523,
0.07480467110872269,
0.07351712137460709,
0.06920772045850754,
0.06779296696186066,
0.06616446375846863,
0.066162131726741... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,549 | test | CC(C)CC(C)(CN)NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O | [M+H]+ | null | null | 333.1591 | 30 | null | null | 157 | 188 | 0.022501 | CC1=NN(C(=O)O1)CCS(=O)(=O)N2CCN(C(C2)C(C)C)C | 0.096406 | [
"CC1=NN(C(=O)O1)CCS(=O)(=O)N2CCN(C(C2)C(C)C)C",
"CCCC1CN(CC1NS(=O)(=O)C)CC2=NOC(=N2)COC",
"CC1=C(C(=NO1)N)S(=O)(=O)NCC2CN(CCO2)CC(C)C",
"CC(C)(C)NCC(COC1=NSN=C1N2CCOC(C2)O)O",
"CCNC(=O)N1CCN(CC1)C(=O)CCN2CCCS2(=O)=O",
"CS(=O)(=O)NC1CCCN(C1)C(=O)NC2CCCCNC2=O",
"CC1=NOC(=N1)CC2(CCCN(C2)CCS(=O)(=O)N(C)C)O"... | [
0.09640569984912872,
0.09317879378795624,
0.09224207699298859,
0.08752533048391342,
0.08417123556137085,
0.08234237134456635,
0.08224312961101532,
0.07945682853460312,
0.07925891876220703,
0.07734441012144089,
0.07678883522748947,
0.07583703100681305,
0.07358788698911667,
0.072462379932403... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,550 | test | CC(C)CC(C)(CN)NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O | [M+H]+ | null | null | 333.1591 | 60 | null | null | 95 | 188 | -0.022042 | CN(C1CCS(=O)(=O)C1)C(=O)C(=O)NCCN2CCNCC2 | 0.049781 | [
"CN(C1CCS(=O)(=O)C1)C(=O)C(=O)NCCN2CCNCC2",
"CN(C)S(=O)(=O)N1CCC(CC1)C(=O)N2CCN(CC2)C=O",
"CN1CCN(CC1)CCS(=O)(=O)C(CC2CN=CN2)OC=O",
"CN(C)C(=O)CN1CCN(C2C1CS(=O)(=O)C2)C(=O)N(C)C",
"CCNC(=O)N1CCN(C2C1CS(=O)(=O)C2)C(=O)CN(C)C",
"CC(=O)N1CCN(CC1)C(=O)CN2CCN(CC2)S(=O)(=O)C",
"CS(=O)(=O)N1CCN(CC1)C(=O)CON=C(... | [
0.04978083074092865,
0.0493936762213707,
0.04870949685573578,
0.04508667811751366,
0.04336421191692352,
0.042591970413923264,
0.041007716208696365,
0.039342209696769714,
0.03915885463356972,
0.03859608992934227,
0.03806678578257561,
0.03688008710741997,
0.03581003099679947,
0.0356724597513... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,551 | test | CC(C)CC(C)(CN)NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O | [M+H]+ | null | null | 333.1591 | 15 | null | null | 151 | 188 | 0.012618 | CC1=NN(C(=O)O1)CCS(=O)(=O)N2CCN(C(C2)C(C)C)C | 0.085899 | [
"CC1=NN(C(=O)O1)CCS(=O)(=O)N2CCN(C(C2)C(C)C)C",
"CC(C)(C)NCC(COC1=NSN=C1N2CCOC(C2)O)O",
"CC1=C(C(=NO1)N)S(=O)(=O)NCC2CN(CCO2)CC(C)C",
"CCCC1CN(CC1NS(=O)(=O)C)CC2=NOC(=N2)COC",
"CCC1=NOC(=C1)CN2CCC(C(C2)O)NS(=O)(=O)N(C)C",
"CC1CN(CCN1CC(C)(C)O)S(=O)(=O)C2=C(ON=C2N)C",
"CC1=NOC(=N1)CC2(CCCN(C2)CCS(=O)(=O)... | [
0.08589927107095718,
0.08015322685241699,
0.07856953889131546,
0.07365772128105164,
0.0712822824716568,
0.06986711919307709,
0.06868559867143631,
0.06647296249866486,
0.06299237906932831,
0.062343478202819824,
0.06090671941637993,
0.05617861449718475,
0.05458519607782364,
0.052306614816188... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,552 | test | CC(C)CC(C)(CN)NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O | [M+H]+ | null | null | 333.1591 | 20 | null | null | 150 | 188 | 0.016781 | CC1=NN(C(=O)O1)CCS(=O)(=O)N2CCN(C(C2)C(C)C)C | 0.089223 | [
"CC1=NN(C(=O)O1)CCS(=O)(=O)N2CCN(C(C2)C(C)C)C",
"CC(C)(C)NCC(COC1=NSN=C1N2CCOC(C2)O)O",
"CC1=C(C(=NO1)N)S(=O)(=O)NCC2CN(CCO2)CC(C)C",
"CCCC1CN(CC1NS(=O)(=O)C)CC2=NOC(=N2)COC",
"CC1CN(CCN1CC(C)(C)O)S(=O)(=O)C2=C(ON=C2N)C",
"CCC1=NOC(=C1)CN2CCC(C(C2)O)NS(=O)(=O)N(C)C",
"CC1=NOC(=N1)CC2(CCCN(C2)CCS(=O)(=O)... | [
0.08922287076711655,
0.08256392180919647,
0.08235088735818863,
0.07968094944953918,
0.0731649249792099,
0.07306372374296188,
0.07263631373643875,
0.07110615074634552,
0.06856382638216019,
0.06821257621049881,
0.06666675955057144,
0.06157364696264267,
0.05934392660856247,
0.0591621920466423... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,553 | test | CC(C)CC(C)(CN)NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O | [M+H]+ | null | null | 333.1591 | 60 | null | null | 95 | 188 | -0.022695 | CN(C1CCS(=O)(=O)C1)C(=O)C(=O)NCCN2CCNCC2 | 0.048209 | [
"CN(C1CCS(=O)(=O)C1)C(=O)C(=O)NCCN2CCNCC2",
"CN1CCN(CC1)CCS(=O)(=O)C(CC2CN=CN2)OC=O",
"CN(C)S(=O)(=O)N1CCC(CC1)C(=O)N2CCN(CC2)C=O",
"CN(C)C(=O)CN1CCN(C2C1CS(=O)(=O)C2)C(=O)N(C)C",
"CCNC(=O)N1CCN(C2C1CS(=O)(=O)C2)C(=O)CN(C)C",
"CC(=O)N1CCN(CC1)C(=O)CN2CCN(CC2)S(=O)(=O)C",
"CS(=O)(=O)N1CCN(CC1)C(=O)CON=C(... | [
0.04820859804749489,
0.04809301719069481,
0.047889627516269684,
0.044230006635189056,
0.042195528745651245,
0.04130062088370323,
0.03981787711381912,
0.03820240497589111,
0.037475816905498505,
0.03707403689622879,
0.03670211881399155,
0.0358416922390461,
0.03503338247537613,
0.034250557422... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,554 | test | CC(C)CC(C)(CN)NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O | [M+H]+ | null | null | 333.1591 | 20 | null | null | 150 | 188 | 0.016792 | CC1=NN(C(=O)O1)CCS(=O)(=O)N2CCN(C(C2)C(C)C)C | 0.08918 | [
"CC1=NN(C(=O)O1)CCS(=O)(=O)N2CCN(C(C2)C(C)C)C",
"CC(C)(C)NCC(COC1=NSN=C1N2CCOC(C2)O)O",
"CC1=C(C(=NO1)N)S(=O)(=O)NCC2CN(CCO2)CC(C)C",
"CCCC1CN(CC1NS(=O)(=O)C)CC2=NOC(=N2)COC",
"CC1CN(CCN1CC(C)(C)O)S(=O)(=O)C2=C(ON=C2N)C",
"CCC1=NOC(=C1)CN2CCC(C(C2)O)NS(=O)(=O)N(C)C",
"CC1=NOC(=N1)CC2(CCCN(C2)CCS(=O)(=O)... | [
0.08917999267578125,
0.08244531601667404,
0.08230087161064148,
0.07959514111280441,
0.0730714425444603,
0.07296706736087799,
0.07259155064821243,
0.0711747407913208,
0.06863664090633392,
0.0681842789053917,
0.0665995180606842,
0.06148964911699295,
0.059448838233947754,
0.059217967092990875... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,555 | test | Cc1c(S(=O)(=O)N2CCN(CC(C)(C)O)C(C)C2)c(N)no1 | [M+H-H2O]+ | null | null | 315.14854 | 20 | null | null | 4 | 188 | 0.106389 | CC1=C(C(=NO1)N)S(=O)(=O)NCC2CN(CCO2)CC(C)C | 0.124276 | [
"CC1=C(C(=NO1)N)S(=O)(=O)NCC2CN(CCO2)CC(C)C",
"CC1CN(CCN1CC(C)(C)O)S(=O)(=O)C2=C(ON=C2N)C",
"CC1=NN(C(=O)O1)CCS(=O)(=O)N2CCN(C(C2)C(C)C)C",
"Cc1c(S(=O)(=O)N2CCN(CC(C)(C)O)C(C)C2)c(N)no1",
"C1CN(CCC1NC(=O)NCC2CCS(=O)(=O)C2)CC(=O)N",
"CCCC1CN(CC1NS(=O)(=O)C)CC2=NOC(=N2)COC",
"CC1=NOC(=N1)CC2(CCCN(C2)CCS(=... | [
0.12427583336830139,
0.11258666217327118,
0.11065997183322906,
0.10638880729675293,
0.10465484857559204,
0.10374698787927628,
0.10105274617671967,
0.10031741857528687,
0.1002974659204483,
0.09906484186649323,
0.09755590558052063,
0.09459958225488663,
0.09270212054252625,
0.0920338630676269... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,556 | test | Cc1c(S(=O)(=O)N2CCN(CC(C)(C)O)C(C)C2)c(N)no1 | [M+H-H2O]+ | null | null | 315.14854 | 60 | null | null | 25 | 188 | 0.082671 | CCNC(=O)N1CCN(CC1)C(=O)CCN2CCCS2(=O)=O | 0.104919 | [
"CCNC(=O)N1CCN(CC1)C(=O)CCN2CCCS2(=O)=O",
"CC1=C(C(=NO1)N)S(=O)(=O)NCC2CN(CCO2)CC(C)C",
"CS(=O)(=O)NC1CCCN(C1)C(=O)NC2CCCCNC2=O",
"CC1=C(C(=NN1COC)C)S(=O)(=O)NCC2CN(CCO2)C",
"CCCC1CN(CC1NS(=O)(=O)C)CC2=NOC(=N2)COC",
"CC1=NN(C(=O)O1)CCS(=O)(=O)N2CCN(C(C2)C(C)C)C",
"CS(=O)(=O)NC1CCN(CC1)C(=O)NC2CCCCNC2=O"... | [
0.10491903871297836,
0.10441223531961441,
0.10432475060224533,
0.1007910966873169,
0.0997101292014122,
0.09800740331411362,
0.09782914817333221,
0.093802809715271,
0.09375865757465363,
0.09325304627418518,
0.09218287467956543,
0.09186577051877975,
0.09161873161792755,
0.09077814966440201,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,557 | test | Cc1c(S(=O)(=O)N2CCN(CC(C)(C)O)C(C)C2)c(N)no1 | [M+H-H2O]+ | null | null | 315.14854 | 20 | null | null | 7 | 188 | 0.073169 | C1CN(CCC1NC(=O)NCC2CCS(=O)(=O)C2)CC(=O)N | 0.088845 | [
"C1CN(CCC1NC(=O)NCC2CCS(=O)(=O)C2)CC(=O)N",
"C1CN(CCC1C(=O)N)C(=O)CCS(=O)(=O)N2CCNCC2",
"CC(C(C(=O)N1CCSC12CN(C2)C(=O)C(C(C)O)N)N)O",
"CS(=O)(=O)NC1CCCN(C1)C(=O)C2CCN(CC2)C(=O)N",
"CC1=C(C(=NO1)N)S(=O)(=O)NCC2CN(CCO2)CC(C)C",
"C1CC2CC(CC1N2S(=O)(=O)N3CCC(CC3)NC(=O)O)N",
"Cc1c(S(=O)(=O)N2CCN(CC(C)(C)O)C(... | [
0.0888449177145958,
0.08398997038602829,
0.08361214399337769,
0.07996220141649246,
0.07801169157028198,
0.07388009130954742,
0.07316934317350388,
0.0707365944981575,
0.06995869427919388,
0.06803451478481293,
0.06799119710922241,
0.06778387725353241,
0.06685692816972733,
0.0644507110118866,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,558 | test | Cc1c(S(=O)(=O)N2CCN(CC(C)(C)O)C(C)C2)c(N)no1 | [M+H-H2O]+ | null | null | 315.14854 | 20 | null | null | 6 | 188 | 0.069195 | C1CN(CCC1NC(=O)NCC2CCS(=O)(=O)C2)CC(=O)N | 0.079764 | [
"C1CN(CCC1NC(=O)NCC2CCS(=O)(=O)C2)CC(=O)N",
"CC(C(C(=O)N1CCSC12CN(C2)C(=O)C(C(C)O)N)N)O",
"C1CN(CCC1C(=O)N)C(=O)CCS(=O)(=O)N2CCNCC2",
"CS(=O)(=O)NC1CCCN(C1)C(=O)C2CCN(CC2)C(=O)N",
"CC1=C(C(=NO1)N)S(=O)(=O)NCC2CN(CCO2)CC(C)C",
"Cc1c(S(=O)(=O)N2CCN(CC(C)(C)O)C(C)C2)c(N)no1",
"C1CC2CC(CC1N2S(=O)(=O)N3CCC(C... | [
0.07976377010345459,
0.07623259723186493,
0.07414499670267105,
0.07212001085281372,
0.07078142464160919,
0.06919535994529724,
0.06659666448831558,
0.06404591351747513,
0.06251902133226395,
0.06173243373632431,
0.061628662049770355,
0.06045330688357353,
0.059689007699489594,
0.0594050958752... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,559 | test | Cc1c(S(=O)(=O)N2CCN(CC(C)(C)O)C(C)C2)c(N)no1 | [M+H]+ | null | null | 333.1591 | 20 | null | null | 2 | 188 | 0.081832 | CC(C)(C)NCC(COC1=NSN=C1N2CCOC(C2)O)O | 0.084867 | [
"CC(C)(C)NCC(COC1=NSN=C1N2CCOC(C2)O)O",
"Cc1c(S(=O)(=O)N2CCN(CC(C)(C)O)C(C)C2)c(N)no1",
"CCC1=NOC(=C1)CN2CCC(C(C2)O)NS(=O)(=O)N(C)C",
"CC1=C(C(=NO1)N)S(=O)(=O)NCC2CN(CCO2)CC(C)C",
"CC1=NN(C(=O)O1)CCS(=O)(=O)N2CCN(C(C2)C(C)C)C",
"CC1CN(CCN1CC(C)(C)O)S(=O)(=O)C2=C(ON=C2N)C",
"CCCC1CN(CC1NS(=O)(=O)C)CC2=NO... | [
0.08486698567867279,
0.0818319171667099,
0.07712127268314362,
0.07637261599302292,
0.0762108713388443,
0.07243822515010834,
0.06769005209207535,
0.060769543051719666,
0.05161011219024658,
0.05004853755235672,
0.05001742020249367,
0.0484570674598217,
0.048418596386909485,
0.0483718290925025... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,560 | test | Cc1c(S(=O)(=O)N2CCN(CC(C)(C)O)C(C)C2)c(N)no1 | [M+H]+ | null | null | 333.1591 | 20 | null | null | 2 | 188 | 0.080797 | CC(C)(C)NCC(COC1=NSN=C1N2CCOC(C2)O)O | 0.08318 | [
"CC(C)(C)NCC(COC1=NSN=C1N2CCOC(C2)O)O",
"Cc1c(S(=O)(=O)N2CCN(CC(C)(C)O)C(C)C2)c(N)no1",
"CCC1=NOC(=C1)CN2CCC(C(C2)O)NS(=O)(=O)N(C)C",
"CC1=C(C(=NO1)N)S(=O)(=O)NCC2CN(CCO2)CC(C)C",
"CC1=NN(C(=O)O1)CCS(=O)(=O)N2CCN(C(C2)C(C)C)C",
"CC1CN(CCN1CC(C)(C)O)S(=O)(=O)C2=C(ON=C2N)C",
"CCCC1CN(CC1NS(=O)(=O)C)CC2=NO... | [
0.08317950367927551,
0.0807967558503151,
0.07570968568325043,
0.07512424886226654,
0.07508581876754761,
0.07030738890171051,
0.0652652308344841,
0.0594630092382431,
0.05078670009970665,
0.0477684810757637,
0.0474943183362484,
0.04666538164019585,
0.04643349349498749,
0.04599226266145706,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,561 | test | Cc1c(S(=O)(=O)N2CCN(CC(C)(C)O)C(C)C2)c(N)no1 | [M+H]+ | null | null | 333.1591 | 60 | null | null | 6 | 188 | 0.086101 | CC(C)(C)NCC(COC1=NSN=C1N2CCOC(C2)O)O | 0.092445 | [
"CC(C)(C)NCC(COC1=NSN=C1N2CCOC(C2)O)O",
"CC1=NN(C(=O)O1)CCS(=O)(=O)N2CCN(C(C2)C(C)C)C",
"CC1=C(C(=NO1)N)S(=O)(=O)NCC2CN(CCO2)CC(C)C",
"CCCC1CN(CC1NS(=O)(=O)C)CC2=NOC(=N2)COC",
"CC1CN(CCN1CC(C)(C)O)S(=O)(=O)C2=C(ON=C2N)C",
"Cc1c(S(=O)(=O)N2CCN(CC(C)(C)O)C(C)C2)c(N)no1",
"CCC1=NOC(=C1)CN2CCC(C(C2)O)NS(=O)... | [
0.0924452692270279,
0.09145282953977585,
0.09133145213127136,
0.09011577814817429,
0.0862545594573021,
0.08610060811042786,
0.08380050957202911,
0.07871237397193909,
0.07619275152683258,
0.07537958025932312,
0.0736156702041626,
0.06772113591432571,
0.06764145195484161,
0.06634187698364258,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,562 | test | Cc1c(S(=O)(=O)N2CCN(CC(C)(C)O)C(C)C2)c(N)no1 | [M+H]+ | null | null | 333.1591 | 30 | null | null | 1 | 188 | 0.073867 | Cc1c(S(=O)(=O)N2CCN(CC(C)(C)O)C(C)C2)c(N)no1 | 0.073867 | [
"Cc1c(S(=O)(=O)N2CCN(CC(C)(C)O)C(C)C2)c(N)no1",
"CC(C)(C)NCC(COC1=NSN=C1N2CCOC(C2)O)O",
"CCC1=NOC(=C1)CN2CCC(C(C2)O)NS(=O)(=O)N(C)C",
"CC1=NN(C(=O)O1)CCS(=O)(=O)N2CCN(C(C2)C(C)C)C",
"CC1=C(C(=NO1)N)S(=O)(=O)NCC2CN(CCO2)CC(C)C",
"CC1CN(CCN1CC(C)(C)O)S(=O)(=O)C2=C(ON=C2N)C",
"CCCC1CN(CC1NS(=O)(=O)C)CC2=NO... | [
0.07386650890111923,
0.07296562194824219,
0.06659364700317383,
0.06541479378938675,
0.06378933042287827,
0.05876954644918442,
0.049828365445137024,
0.047027893364429474,
0.043583862483501434,
0.04096005856990814,
0.036371152848005295,
0.033920854330062866,
0.0337076373398304,
0.03214691579... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,563 | test | Cc1c(S(=O)(=O)N2CCN(CC(C)(C)O)C(C)C2)c(N)no1 | [M+H]+ | null | null | 333.1591 | 20 | null | null | 1 | 188 | 0.043607 | Cc1c(S(=O)(=O)N2CCN(CC(C)(C)O)C(C)C2)c(N)no1 | 0.043607 | [
"Cc1c(S(=O)(=O)N2CCN(CC(C)(C)O)C(C)C2)c(N)no1",
"CC(C(C(=O)N1CCSC12CN(C2)C(=O)C(C(C)O)N)N)O",
"CC(C)(C)NCC(COC1=NSN=C1N2CCOC(C2)O)O",
"CCC1=NOC(=C1)CN2CCC(C(C2)O)NS(=O)(=O)N(C)C",
"CC1=NN(C(=O)O1)CCS(=O)(=O)N2CCN(C(C2)C(C)C)C",
"CC(C(C(=O)N1CCSC12CCN(C2)C(=O)C(CO)N)N)O",
"C1CC2CC(CC1N2S(=O)(=O)N3CCC(CC3... | [
0.04360725358128548,
0.039222873747348785,
0.03473123908042908,
0.032606735825538635,
0.028327632695436478,
0.026840869337320328,
0.024198420345783234,
0.023742010816931725,
0.02324792928993702,
0.01968560181558132,
0.018105946481227875,
0.014727852307260036,
0.011449345387518406,
0.011354... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,564 | test | Cc1c(S(=O)(=O)N2CCN(CC(C)(C)O)C(C)C2)c(N)no1 | [M+H]+ | null | null | 333.1591 | 60 | null | null | 6 | 188 | 0.085841 | CC(C)(C)NCC(COC1=NSN=C1N2CCOC(C2)O)O | 0.092055 | [
"CC(C)(C)NCC(COC1=NSN=C1N2CCOC(C2)O)O",
"CC1=NN(C(=O)O1)CCS(=O)(=O)N2CCN(C(C2)C(C)C)C",
"CC1=C(C(=NO1)N)S(=O)(=O)NCC2CN(CCO2)CC(C)C",
"CCCC1CN(CC1NS(=O)(=O)C)CC2=NOC(=N2)COC",
"CC1CN(CCN1CC(C)(C)O)S(=O)(=O)C2=C(ON=C2N)C",
"Cc1c(S(=O)(=O)N2CCN(CC(C)(C)O)C(C)C2)c(N)no1",
"CCC1=NOC(=C1)CN2CCC(C(C2)O)NS(=O)... | [
0.09205479919910431,
0.09125937521457672,
0.09106999635696411,
0.0896930992603302,
0.08589828014373779,
0.08584101498126984,
0.08348321914672852,
0.07849213480949402,
0.07586800307035446,
0.07517608255147934,
0.073224276304245,
0.06756743043661118,
0.06723509728908539,
0.06646940857172012,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,565 | test | Cc1c(S(=O)(=O)N2CCN(CC(C)(C)O)C(C)C2)c(N)no1 | [M+H]+ | null | null | 333.1591 | 30 | null | null | 1 | 188 | 0.073644 | Cc1c(S(=O)(=O)N2CCN(CC(C)(C)O)C(C)C2)c(N)no1 | 0.073644 | [
"Cc1c(S(=O)(=O)N2CCN(CC(C)(C)O)C(C)C2)c(N)no1",
"CC(C)(C)NCC(COC1=NSN=C1N2CCOC(C2)O)O",
"CCC1=NOC(=C1)CN2CCC(C(C2)O)NS(=O)(=O)N(C)C",
"CC1=NN(C(=O)O1)CCS(=O)(=O)N2CCN(C(C2)C(C)C)C",
"CC1=C(C(=NO1)N)S(=O)(=O)NCC2CN(CCO2)CC(C)C",
"CC1CN(CCN1CC(C)(C)O)S(=O)(=O)C2=C(ON=C2N)C",
"CCCC1CN(CC1NS(=O)(=O)C)CC2=NO... | [
0.07364355772733688,
0.07257348299026489,
0.06628395617008209,
0.06520725786685944,
0.06349867582321167,
0.058397077023983,
0.04931577295064926,
0.046752795577049255,
0.043297916650772095,
0.040607307106256485,
0.03620930388569832,
0.03360648453235626,
0.033217303454875946,
0.0318458639085... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,566 | test | Cc1c(S(=O)(=O)N2CCN(CC(C)(C)O)C(C)C2)c(N)no1 | [M+H]+ | null | null | 333.1591 | 20 | null | null | 1 | 188 | 0.041293 | Cc1c(S(=O)(=O)N2CCN(CC(C)(C)O)C(C)C2)c(N)no1 | 0.041293 | [
"Cc1c(S(=O)(=O)N2CCN(CC(C)(C)O)C(C)C2)c(N)no1",
"CC(C(C(=O)N1CCSC12CN(C2)C(=O)C(C(C)O)N)N)O",
"CC(C)(C)NCC(COC1=NSN=C1N2CCOC(C2)O)O",
"CCC1=NOC(=C1)CN2CCC(C(C2)O)NS(=O)(=O)N(C)C",
"CC(C(C(=O)N1CCSC12CCN(C2)C(=O)C(CO)N)N)O",
"CC1=NN(C(=O)O1)CCS(=O)(=O)N2CCN(C(C2)C(C)C)C",
"C1CC2CC(CC1N2S(=O)(=O)N3CCC(CC3... | [
0.04129338264465332,
0.03747205436229706,
0.03249809890985489,
0.030393654480576515,
0.02560638263821602,
0.02560170739889145,
0.022238725796341896,
0.021144671365618706,
0.020779039710760117,
0.01725812628865242,
0.01622813194990158,
0.012902777642011642,
0.008787879720330238,
0.008368276... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,567 | test | CCNC(=O)C1CC(C)CCC1C(C)C | [M+H]+ | null | null | 212.20089 | 20 | null | null | 5,762 | 10,276 | 0.001396 | CCOC1(CC)CCN(C2CCC2)CC1 | 0.132601 | [
"CCOC1(CC)CCN(C2CCC2)CC1",
"CCCC1CCC2C(C1)C(C)(C)ON2C",
"CC(C)NCC1(C2CCC2)CCOC1C",
"CCC(C)C1(C)CCN(C2COC2)CC1",
"CC(C)CNCC1CC12CCOC(C)C2",
"CCC(C)C1CCN(CC2CCOC2)C1",
"CCC(CC)CC1(O)CCN2CCC1C2",
"CC(C)CCNC1CCOC2(CCC2)C1",
"CCN1C(C(C)C)CCC12CCOCC2",
"CNC(C)CCC1CCOC2(CCC2)C1",
"CC(C)(C)C1(C)CCN(C2CO... | [
0.13260135054588318,
0.1281367689371109,
0.1278502345085144,
0.12720008194446564,
0.12616218626499176,
0.1252804547548294,
0.1233321949839592,
0.12309692054986954,
0.12262335419654846,
0.12231644243001938,
0.1214064210653305,
0.12006358057260513,
0.11737983673810959,
0.11723442375659943,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,568 | test | CCNC(=O)C1CC(C)CCC1C(C)C | [M+H]+ | null | null | 212.20089 | 20 | null | null | 5,765 | 10,276 | 0.002952 | CCOC1(CC)CCN(C2CCC2)CC1 | 0.135078 | [
"CCOC1(CC)CCN(C2CCC2)CC1",
"CC(C)NCC1(C2CCC2)CCOC1C",
"CCC(C)C1(C)CCN(C2COC2)CC1",
"CCC(C)C1CCN(CC2CCOC2)C1",
"CC(C)CNCC1CC12CCOC(C)C2",
"CCCC1CCC2C(C1)C(C)(C)ON2C",
"CCC(CC)CC1(O)CCN2CCC1C2",
"CC(C)CCNC1CCOC2(CCC2)C1",
"CNC(C)CCC1CCOC2(CCC2)C1",
"CCN1C(C(C)C)CCC12CCOCC2",
"CC(C)(C)C1(C)CCN(C2CO... | [
0.1350778341293335,
0.13070276379585266,
0.1285884529352188,
0.1280762106180191,
0.12781484425067902,
0.12776193022727966,
0.12652985751628876,
0.12562693655490875,
0.12522155046463013,
0.1244482472538948,
0.12312358617782593,
0.12256401032209396,
0.12144734710454941,
0.1196027398109436,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,569 | test | CCNC(=O)C1CC(C)CCC1C(C)C | [M+H]+ | null | null | 212.20089 | 60 | null | null | 4,832 | 10,276 | -0.089599 | CC.CCC.Cc1ccc(C(N)=O)cc1.[HH] | -0.009249 | [
"CC.CCC.Cc1ccc(C(N)=O)cc1.[HH]",
"C=C1CC2(CCCCC2)CC(=O)N1.CC.[HH]",
"C.C.C1C2C3CC123.C1C2CC12.CC(N)=O",
"CCCCCCCCC1CC(CC)=NO1",
"CCCCCCN1CCC(C(C)=O)CC1",
"C.C.C#C.CC=CC.Cc1cnc(C)o1",
"CCCCCCCCCC1COC(C)=N1",
"CCCCCCN1CCCC(C(C)=O)C1",
"CCCCCCC1CCC(C(N)=O)CC1",
"CCCCCN(C(C)=O)C1CCCCC1",
"CCCCCCCCC1... | [
-0.009249217808246613,
-0.012996961362659931,
-0.015977703034877777,
-0.017388498410582542,
-0.020434005185961723,
-0.021647000685334206,
-0.021780092269182205,
-0.021996334195137024,
-0.023805903270840645,
-0.0239717960357666,
-0.025458337739109993,
-0.026371074840426445,
-0.027300952002406... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,570 | test | CCNC(=O)C1CC(C)CCC1C(C)C | [M+H]+ | null | null | 212.20089 | 15 | null | null | 5,815 | 10,276 | 0.039686 | CCOC1(CC)CCN(C2CCC2)CC1 | 0.156483 | [
"CCOC1(CC)CCN(C2CCC2)CC1",
"CCCC1CCC2C(C1)C(C)(C)ON2C",
"CCC(C)(C)NC1CCOC2(CCC2)C1",
"CC(C)C(C)NC1CCOC2(CCC2)C1",
"CCCC(C)NC1CCOC2(CCC2)C1",
"CC(C)NCC1(C2CCC2)CCOC1C",
"CCN1C(C(C)C)CCC12CCOCC2",
"CNC(C)CCC1CCOC2(CCC2)C1",
"CCOC1CC(NCC2(C)CCCC2)C1",
"CCC(CC)NC1CCOC2(CCC2)C1",
"CC(C)(C)NCC1CCOC2(C... | [
0.15648263692855835,
0.14722393453121185,
0.14717519283294678,
0.1453273445367813,
0.1452578902244568,
0.14521045982837677,
0.14403367042541504,
0.14361874759197235,
0.14351749420166016,
0.1419162005186081,
0.14158853888511658,
0.1413303166627884,
0.1406976878643036,
0.14059685170650482,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,571 | test | CCNC(=O)C1CC(C)CCC1C(C)C | [M+H]+ | null | null | 212.20089 | 20 | null | null | 5,850 | 10,276 | 0.038485 | CCOC1(CC)CCN(C2CCC2)CC1 | 0.15625 | [
"CCOC1(CC)CCN(C2CCC2)CC1",
"CCCC1CCC2C(C1)C(C)(C)ON2C",
"CCC(C)(C)NC1CCOC2(CCC2)C1",
"CC(C)NCC1(C2CCC2)CCOC1C",
"CC(C)C(C)NC1CCOC2(CCC2)C1",
"CCN1C(C(C)C)CCC12CCOCC2",
"CNC(C)CCC1CCOC2(CCC2)C1",
"CCCC(C)NC1CCOC2(CCC2)C1",
"CCOC1CC(NCC2(C)CCCC2)C1",
"CC(C)CCNC1CCOC2(CCC2)C1",
"CC(C)CNCC1CC12CCOC(... | [
0.15625017881393433,
0.14776204526424408,
0.14626944065093994,
0.14582853019237518,
0.14487506449222565,
0.1444244682788849,
0.14437934756278992,
0.1442176252603531,
0.14263440668582916,
0.141274094581604,
0.14118976891040802,
0.14088284969329834,
0.1408800631761551,
0.14049141108989716,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,572 | test | CCNC(=O)C1CC(C)CCC1C(C)C | [M+H]+ | null | null | 212.20089 | 45 | null | null | 6,243 | 10,276 | 0.005286 | CC(C)CNCC1CCOC2(CCC2)C1 | 0.101027 | [
"CC(C)CNCC1CCOC2(CCC2)C1",
"CC(C)CCNC1CCOC2(CCC2)C1",
"CNC(C(C)C)C1CCOC2(CCC2)C1",
"CNC(C)CCC1CCOC2(CCC2)C1",
"CC(C)(C)CNC1CCOC2(CCC2)C1",
"CC(C)(CCO)N1CC2(CCCCC2)C1",
"CC(C)(C)C1CCCN(C2CCOC2)C1",
"CCC(C)(C)NC1CCOC2(CCC2)C1",
"COC(C)(C)CCNC1CC2CCC1C2",
"CC(C)(C)C(CCO)N1CC2(CCC2)C1",
"CC(C)(C)NCC... | [
0.10102720558643341,
0.10029172897338867,
0.0978521853685379,
0.09731825441122055,
0.09728680551052094,
0.09724105894565582,
0.09686783701181412,
0.09658358246088028,
0.09615340828895569,
0.09583738446235657,
0.09580083936452866,
0.09462001174688339,
0.09383095055818558,
0.0937662348151207... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,573 | test | CCNC(=O)C1CC(C)CCC1C(C)C | [M+H]+ | null | null | 212.20089 | 60 | null | null | 4,818 | 10,276 | -0.090198 | CC.CCC.Cc1ccc(C(N)=O)cc1.[HH] | -0.009662 | [
"CC.CCC.Cc1ccc(C(N)=O)cc1.[HH]",
"C=C1CC2(CCCCC2)CC(=O)N1.CC.[HH]",
"C.C.C1C2C3CC123.C1C2CC12.CC(N)=O",
"CCCCCCCCC1CC(CC)=NO1",
"CCCCCCN1CCC(C(C)=O)CC1",
"C.C.C#C.CC=CC.Cc1cnc(C)o1",
"CCCCCCCCCC1COC(C)=N1",
"CCCCCCN1CCCC(C(C)=O)C1",
"CCCCCCC1CCC(C(N)=O)CC1",
"CCCCCN(C(C)=O)C1CCCCC1",
"CCCCCCCCC1... | [
-0.009661760181188583,
-0.013358348980545998,
-0.016520319506525993,
-0.01787741482257843,
-0.020939555019140244,
-0.022108854725956917,
-0.022222129628062248,
-0.02254902757704258,
-0.024317216128110886,
-0.02446073666214943,
-0.025928758084774017,
-0.026899559423327446,
-0.0277448724955320... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,574 | test | CCNC(=O)C1CC(C)CCC1C(C)C | [M+H]+ | null | null | 212.20089 | 20 | null | null | 5,850 | 10,276 | 0.038484 | CCOC1(CC)CCN(C2CCC2)CC1 | 0.15625 | [
"CCOC1(CC)CCN(C2CCC2)CC1",
"CCCC1CCC2C(C1)C(C)(C)ON2C",
"CCC(C)(C)NC1CCOC2(CCC2)C1",
"CC(C)NCC1(C2CCC2)CCOC1C",
"CC(C)C(C)NC1CCOC2(CCC2)C1",
"CCN1C(C(C)C)CCC12CCOCC2",
"CNC(C)CCC1CCOC2(CCC2)C1",
"CCCC(C)NC1CCOC2(CCC2)C1",
"CCOC1CC(NCC2(C)CCCC2)C1",
"CC(C)CCNC1CCOC2(CCC2)C1",
"CC(C)CNCC1CC12CCOC(... | [
0.1562499701976776,
0.14776188135147095,
0.14626921713352203,
0.14582811295986176,
0.144874706864357,
0.14442415535449982,
0.14437900483608246,
0.14421746134757996,
0.14263421297073364,
0.14127379655838013,
0.14118951559066772,
0.1408824771642685,
0.14087988436222076,
0.14049121737480164,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,575 | test | CCNC(=O)C1CC(C)CCC1C(C)C | [M+H]+ | null | null | 212.20089 | 45 | null | null | 6,239 | 10,276 | 0.005351 | CC(C)CNCC1CCOC2(CCC2)C1 | 0.101159 | [
"CC(C)CNCC1CCOC2(CCC2)C1",
"CC(C)CCNC1CCOC2(CCC2)C1",
"CNC(C(C)C)C1CCOC2(CCC2)C1",
"CNC(C)CCC1CCOC2(CCC2)C1",
"CC(C)(C)CNC1CCOC2(CCC2)C1",
"CC(C)(CCO)N1CC2(CCCCC2)C1",
"CC(C)(C)C1CCCN(C2CCOC2)C1",
"CCC(C)(C)NC1CCOC2(CCC2)C1",
"COC(C)(C)CCNC1CC2CCC1C2",
"CC(C)(C)NCC1CCOC2(CCC2)C1",
"CC(C)(C)C(CCO... | [
0.10115867853164673,
0.10051137953996658,
0.09806705266237259,
0.0975620299577713,
0.09743553400039673,
0.09734077751636505,
0.09704537689685822,
0.09679051488637924,
0.09631156921386719,
0.09599478542804718,
0.09595608711242676,
0.0948292538523674,
0.09398756176233292,
0.0939495712518692,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,576 | test | CCNC(=O)C1CC(C)CCC1C(C)C | [M+Na]+ | null | null | 234.18283 | 20 | null | null | 4,589 | 10,276 | 0.080398 | C=C(C)COCCNCC1CCCCC1 | 0.203099 | [
"C=C(C)COCCNCC1CCCCC1",
"CC(C)(C)CCNCCC1=CCCOC1",
"CC(C)(C)CCCNCC1=CCCOC1",
"C=CCCCCCOC1(C)CCCNC1",
"C=CCCCCCNCC1(C)CCCO1",
"CC1CCC(CCCCCNC=O)CC1",
"CC(C)OCCNCCC1=CCCCC1",
"CC(C)(C)OCCNCCC1=CCCC1",
"CCC(CC)CNCCC1=CCOCC1",
"C=C(CC)CNCCOC1CCCCC1",
"CC(C)(C)CCCC=CC1(NCO)CC1",
"CC(C)OCCCCNC1C=CCCC... | [
0.20309865474700928,
0.19650600850582123,
0.19314728677272797,
0.1919710487127304,
0.19167828559875488,
0.19112549722194672,
0.1911061406135559,
0.19069230556488037,
0.18672896921634674,
0.18369098007678986,
0.18358448147773743,
0.18267269432544708,
0.18243931233882904,
0.18155860900878906... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,577 | test | CCNC(=O)C1CC(C)CCC1C(C)C | [M+Na]+ | null | null | 234.18283 | 20 | null | null | 4,601 | 10,276 | 0.08202 | C=C(C)COCCNCC1CCCCC1 | 0.198566 | [
"C=C(C)COCCNCC1CCCCC1",
"CC(C)(C)CCNCCC1=CCCOC1",
"CC(C)OCCNCCC1=CCCCC1",
"C=CCCCCCNCC1(C)CCCO1",
"CC(C)(C)OCCNCCC1=CCCC1",
"C=CCCCCCOC1(C)CCCNC1",
"CC(C)(C)CCCNCC1=CCCOC1",
"CC1CCC(CCCCCNC=O)CC1",
"CCC(CC)CNCCC1=CCOCC1",
"CC(C)(C)CCCC=CC1(NCO)CC1",
"C=C(CC)CNCCOC1CCCCC1",
"CCNCCC(=O)C1CCC(CC)... | [
0.19856570661067963,
0.19117821753025055,
0.1891506463289261,
0.18867436051368713,
0.18822211027145386,
0.1877865195274353,
0.18700182437896729,
0.1869131624698639,
0.1830640584230423,
0.1809452325105667,
0.180533766746521,
0.17999756336212158,
0.17980153858661652,
0.1784515082836151,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,578 | test | CCNC(=O)C1CC(C)CCC1C(C)C | [M+Na]+ | null | null | 234.18283 | 60 | null | null | 4,901 | 10,276 | -0.038233 | CC.CCCc1cccc(OCCN)c1.[HH] | 0.034312 | [
"CC.CCCc1cccc(OCCN)c1.[HH]",
"C=CCCC(CC)NCC1CCCCO1",
"CCCCCCCNC1CCC(=O)CC1",
"CC1CC=CCC1COCCCCCN",
"CC#CC.CCCC1CCCCCN1O",
"C=CCN1CCCCC1OCCCCC",
"O=C1CCCCCCCCCCCCN1",
"CCCCCCCCCC=CCNC=O",
"CC.CC.CNCCc1cccc(O)c1",
"CC1CCCCC1OCC1CCCCN1",
"O=NC1CCCCCCCCCCCC1",
"C=CCCCCCC(O)N1CCCCC1",
"CC.CC.CN.C... | [
0.034312233328819275,
0.034108757972717285,
0.032303955405950546,
0.03167278319597244,
0.031656332314014435,
0.030174588784575462,
0.029994310811161995,
0.0291916411370039,
0.029133357107639313,
0.028398195281624794,
0.027857942506670952,
0.027629507705569267,
0.027536485344171524,
0.02750... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,579 | test | CCNC(=O)C1CC(C)CCC1C(C)C | [M+Na]+ | null | null | 234.18283 | 30 | null | null | 4,551 | 10,276 | 0.090944 | C=C(C)COCCNCC1CCCCC1 | 0.203768 | [
"C=C(C)COCCNCC1CCCCC1",
"C=CCCCCCNCC1(C)CCCO1",
"CC(C)OCCNCCC1=CCCCC1",
"CC(C)(C)CCNCCC1=CCCOC1",
"CC(C)(C)OCCNCCC1=CCCC1",
"C=CCCCCCOC1(C)CCCNC1",
"CC1CCC(CCCCCNC=O)CC1",
"CC(C)(C)CCCNCC1=CCCOC1",
"CCC(CC)CNCCC1=CCOCC1",
"C=C(CC)CNCCOC1CCCCC1",
"CCNCCC(=O)C1CCC(CC)CC1",
"CCCON=C(CCC)C1CCCCC1"... | [
0.20376810431480408,
0.19876384735107422,
0.19781722128391266,
0.19579069316387177,
0.19569778442382812,
0.19271689653396606,
0.19174957275390625,
0.18893463909626007,
0.18803000450134277,
0.18784889578819275,
0.18646246194839478,
0.1859424114227295,
0.1858658492565155,
0.1848171204328537,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,580 | test | CCNC(=O)C1CC(C)CCC1C(C)C | [M+Na]+ | null | null | 234.18283 | 20 | null | null | 4,670 | 10,276 | 0.089761 | C=C(C)COCCNCC1CCCCC1 | 0.200806 | [
"C=C(C)COCCNCC1CCCCC1",
"C=CCCCCCNCC1(C)CCCO1",
"C=CCCCCCOC1(C)CCCNC1",
"CC(C)OCCNCCC1=CCCCC1",
"CC(C)(C)OCCNCCC1=CCCC1",
"CC(C)(C)CCNCCC1=CCCOC1",
"CC(C)(C)CCCC=CC1(NCO)CC1",
"CCCON=C(CCC)C1CCCCC1",
"CC1CCC(CCCCCNC=O)CC1",
"CCNCCC(=O)C1CCC(CC)CC1",
"C=C(CC)CNCCOC1CCCCC1",
"CC(C)(C)CCCNCC1=CCC... | [
0.20080555975437164,
0.19374139606952667,
0.19147779047489166,
0.19103911519050598,
0.1903698891401291,
0.1888437271118164,
0.18651694059371948,
0.18587623536586761,
0.1855788230895996,
0.18472124636173248,
0.18470489978790283,
0.1839456707239151,
0.18394185602664948,
0.18253570795059204,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,581 | test | N[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O | [M-H]- | null | null | 285.19911 | 20 | null | null | 28 | 28 | -0.021511 | B(C(CC(C)C)NC(=O)CNC(=O)CC(C)(C)C)(O)O | 0.084287 | [
"B(C(CC(C)C)NC(=O)CNC(=O)CC(C)(C)C)(O)O",
"B(C(CC(C)C)NC(=O)CNC(=O)CCCCC)(O)O",
"B(C)(NC(CC(=O)OC(C)(C)C)C(=O)NC(C)(C)C)O",
"B(CCC1CCC(C(C1)(C(=O)O)N)CCN(C)C)(O)O",
"B(CCC1(CCC(C(C1)N)CCN(C)C)C(=O)O)(O)O",
"B(CCC1CCC(C(C1)(C(=O)O)N)C(C)N(C)C)(O)O",
"B(CCC1CCC(C(C1)(C(=O)O)N)CN(C)CC)(O)O",
"B(CCC1CCC(C... | [
0.08428718149662018,
0.07799024134874344,
0.07032563537359238,
0.05282397195696831,
0.0460636205971241,
0.04545798525214195,
0.04509231448173523,
0.04326631873846054,
0.033571142703294754,
0.03304779529571533,
0.03179671987891197,
0.029761798679828644,
0.027027126401662827,
0.0262089204043... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,582 | test | N[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O | [M-H]- | null | null | 285.19911 | 20 | null | null | 28 | 28 | -0.019394 | B(C(CC(C)C)NC(=O)CNC(=O)CC(C)(C)C)(O)O | 0.089034 | [
"B(C(CC(C)C)NC(=O)CNC(=O)CC(C)(C)C)(O)O",
"B(C(CC(C)C)NC(=O)CNC(=O)CCCCC)(O)O",
"B(C)(NC(CC(=O)OC(C)(C)C)C(=O)NC(C)(C)C)O",
"B(CCC1CCC(C(C1)(C(=O)O)N)CCN(C)C)(O)O",
"B(CCC1(CCC(C(C1)N)CCN(C)C)C(=O)O)(O)O",
"B(CCC1CCC(C(C1)(C(=O)O)N)C(C)N(C)C)(O)O",
"B(CCC1CCC(C(C1)(C(=O)O)N)CN(C)CC)(O)O",
"B(CCC1CCC(C... | [
0.08903443813323975,
0.08429642766714096,
0.07500962167978287,
0.04815381020307541,
0.040766485035419464,
0.040084511041641235,
0.03998449817299843,
0.03855268284678459,
0.029555050656199455,
0.02935520000755787,
0.027977529913187027,
0.026697764173150063,
0.026138192042708397,
0.025384325... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,583 | test | N[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O | [M-H]- | null | null | 285.19911 | 60 | null | null | 1 | 28 | 0.049706 | N[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O | 0.049706 | [
"N[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O",
"B(C)(NC(CC(=O)OC(C)(C)C)C(=O)NC(C)(C)C)O",
"B1(OC(C(O1)C(=O)N(C)C)COCN(C)C)CCCC",
"B(C(CC(C)C)NC(=O)CNC(=O)CCCCC)(O)O",
"B1(OC(C(O1)(C)C)(C)C)C(CC(C(=O)OCC)N)NC",
"B(CCCCC(CCC1CCCN1)(C(=O)O)NC)(O)O",
"B(CCCCC(CCC1CCCN1)NC)(O)O.C(=O)=O",
"B(C(CC(C)C)NC(=O)CNC(=O)C... | [
0.04970574006438255,
0.03736848756670952,
0.03288103640079498,
0.029945261776447296,
0.024681665003299713,
0.023570483550429344,
0.022531047463417053,
0.02079770714044571,
0.019398488104343414,
0.009794477373361588,
0.007013220340013504,
0.004230566322803497,
0.0002618851140141487,
-0.0050... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,584 | test | N[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O | [M+H-2H2O]+ | null | null | 251.19254 | 20 | null | null | 25 | 28 | 0.044452 | B(CCC1CCC(C(C1)(C(=O)O)N)CCN(C)C)(O)O | 0.080411 | [
"B(CCC1CCC(C(C1)(C(=O)O)N)CCN(C)C)(O)O",
"B(CCC1CCC(C(C1)(C(=O)O)N)CN(C)CC)(O)O",
"B(CCC1(CCC(C(C1)N)CCN(C)C)C(=O)O)(O)O",
"B1(OC(C(O1)C(=O)N(C)C)COCN(C)C)CCCC",
"B(CCC1CCC(C(C1)(C(=O)OC)N)CN(C)C)(O)O",
"B(CCCCC(CCCN1CCCC1)(C(=O)O)N)(O)O",
"B(CCCCC(CCNC1CCCC1)(C(=O)O)N)(O)O",
"B(CCCCC1C(CNC1C(=O)O)N(C... | [
0.08041121065616608,
0.0757584422826767,
0.07556997984647751,
0.0748559832572937,
0.0746513307094574,
0.07174815982580185,
0.06989306211471558,
0.06917965412139893,
0.06894189864397049,
0.06593377143144608,
0.06588834524154663,
0.06486991047859192,
0.0641573965549469,
0.06159907206892967,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,585 | test | N[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O | [M+H-2H2O]+ | null | null | 251.19254 | 20 | null | null | 21 | 28 | 0.049684 | B1(OC(C(O1)C(=O)N(C)C)COCN(C)C)CCCC | 0.079864 | [
"B1(OC(C(O1)C(=O)N(C)C)COCN(C)C)CCCC",
"B(CCC1CCC(C(C1)(C(=O)O)N)CCN(C)C)(O)O",
"B(CCC1CCC(C(C1)(C(=O)OC)N)CN(C)C)(O)O",
"B(CCC1(CCC(C(C1)N)CCN(C)C)C(=O)O)(O)O",
"B(CCC1CCC(C(C1)(C(=O)O)N)CN(C)CC)(O)O",
"B(CCCCC(CCCN1CCCC1)(C(=O)O)N)(O)O",
"B(CCCCC(CCNC1CCCC1)(C(=O)O)N)(O)O",
"B(CCC1CCC(C(C1)(C(=O)O)N... | [
0.07986375689506531,
0.07679307460784912,
0.07103860378265381,
0.0707469955086708,
0.07008203864097595,
0.06620866060256958,
0.06495644897222519,
0.06447141617536545,
0.06398703157901764,
0.06096887215971947,
0.060428719967603683,
0.05816873535513878,
0.05785895884037018,
0.056164130568504... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,586 | test | N[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O | [M+H-2H2O]+ | null | null | 251.19254 | 60 | null | null | 3 | 28 | 0.055159 | B1(OC(C(O1)C(=O)N(C)C)COCN(C)C)CCCC | 0.07981 | [
"B1(OC(C(O1)C(=O)N(C)C)COCN(C)C)CCCC",
"B(CCC1CCC(C(C1)(C(=O)O)N)CCN(C)C)(O)O",
"N[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O",
"B(CCC1CCC(C(C1)(C(=O)OC)N)CN(C)C)(O)O",
"B(CCCCC(CCNC1CCCC1)(C(=O)O)N)(O)O",
"B(CCCCC(CCCN1CCCC1)(C(=O)O)N)(O)O",
"B(CCC1(CCC(C(C1)N)CCN(C)C)C(=O)O)(O)O",
"B(CCC1CCC(C(C1)(C(=O)O)N)CN... | [
0.07981035858392715,
0.05684434995055199,
0.05515938997268677,
0.054747577756643295,
0.05321519449353218,
0.052812132984399796,
0.050918787717819214,
0.050591882318258286,
0.04848678037524223,
0.04836044833064079,
0.04723598435521126,
0.0455496571958065,
0.04525550827383995,
0.044788647443... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,587 | test | N[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O | [M+H-2H2O]+ | null | null | 251.19254 | 20 | null | null | 28 | 28 | 0.045984 | B(CCC1CCC(C(C1)(C(=O)O)N)CCN(C)C)(O)O | 0.099299 | [
"B(CCC1CCC(C(C1)(C(=O)O)N)CCN(C)C)(O)O",
"B(CCC1(CCC(C(C1)N)CCN(C)C)C(=O)O)(O)O",
"B(CCC1CCC(C(C1)(C(=O)O)N)CN(C)CC)(O)O",
"B(CCC1CCC(C(C1)(C(=O)OC)N)CN(C)C)(O)O",
"B(CCC1CCC(C(C1)(C(=O)O)N)C(C)N(C)C)(O)O",
"B1(OC(C(O1)C(=O)N(C)C)COCN(C)C)CCCC",
"B(CCCCC1C(CNC1C(=O)O)N(CC)CC)(O)O",
"B(CCCCC(CCCN1CCCC1... | [
0.09929948300123215,
0.09222034364938736,
0.0903916284441948,
0.08810710906982422,
0.08516798913478851,
0.08207754045724869,
0.08102314174175262,
0.08035358041524887,
0.0773380696773529,
0.07680783420801163,
0.07680055499076843,
0.07656097412109375,
0.07612419128417969,
0.07506704330444336... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,588 | test | N[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O | [M+H-2H2O]+ | null | null | 251.19254 | 45 | null | null | 7 | 28 | 0.056336 | B1(OC(C(O1)C(=O)N(C)C)COCN(C)C)CCCC | 0.082133 | [
"B1(OC(C(O1)C(=O)N(C)C)COCN(C)C)CCCC",
"B(CCC1CCC(C(C1)(C(=O)O)N)CCN(C)C)(O)O",
"B(CCC1CCC(C(C1)(C(=O)OC)N)CN(C)C)(O)O",
"B(CCCCC(CCNC1CCCC1)(C(=O)O)N)(O)O",
"B(CCCCC(CCCN1CCCC1)(C(=O)O)N)(O)O",
"B(CCC1(CCC(C(C1)N)CCN(C)C)C(=O)O)(O)O",
"N[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O",
"B(CCC1CCC(C(C1)(C(=O)O)N)CN... | [
0.08213291317224503,
0.06278617680072784,
0.0599169060587883,
0.05731431394815445,
0.05712301656603813,
0.05676247552037239,
0.05633570998907089,
0.05612261965870857,
0.053148671984672546,
0.052651625126600266,
0.050846826285123825,
0.050610460340976715,
0.050448354333639145,
0.04920915514... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,589 | test | N[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O | [M+H-H2O]+ | null | null | 269.2031 | 30 | null | null | 27 | 28 | 0.027859 | B(CCC1CCC(C(C1)(C(=O)O)N)CCN(C)C)(O)O | 0.070626 | [
"B(CCC1CCC(C(C1)(C(=O)O)N)CCN(C)C)(O)O",
"B(CCC1CCC(C(C1)(C(=O)O)N)CN(C)CC)(O)O",
"B(CCC1(CCC(C(C1)N)CCN(C)C)C(=O)O)(O)O",
"B(CCC1CCC(C(C1)(C(=O)OC)N)CN(C)C)(O)O",
"B1(OC(C(O1)C(=O)N(C)C)COCN(C)C)CCCC",
"B(CCC1CCC(C(C1)(C(=O)O)N)C(C)N(C)C)(O)O",
"B(CCCCC1C(CNC1C(=O)O)N(CC)CC)(O)O",
"B(CCCCC(CCCN1CCCC1... | [
0.07062588632106781,
0.06631128489971161,
0.06600110232830048,
0.06486225128173828,
0.062128983438014984,
0.06107331067323685,
0.05734782665967941,
0.05605451017618179,
0.05465210974216461,
0.052007000893354416,
0.05088143050670624,
0.05068311095237732,
0.04893169179558754,
0.0459187328815... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,590 | test | N[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O | [M+H-H2O]+ | null | null | 269.2031 | 30 | null | null | 25 | 28 | 0.034992 | B1(OC(C(O1)C(=O)N(C)C)COCN(C)C)CCCC | 0.068256 | [
"B1(OC(C(O1)C(=O)N(C)C)COCN(C)C)CCCC",
"B(CCC1CCC(C(C1)(C(=O)O)N)CCN(C)C)(O)O",
"B(CCC1CCC(C(C1)(C(=O)OC)N)CN(C)C)(O)O",
"B(CCC1(CCC(C(C1)N)CCN(C)C)C(=O)O)(O)O",
"B(CCC1CCC(C(C1)(C(=O)O)N)CN(C)CC)(O)O",
"B(CCC1CCC(C(C1)(C(=O)O)N)C(C)N(C)C)(O)O",
"B(CCCCC1C(CNC1C(=O)O)N(CC)CC)(O)O",
"B(CCCCC(CCCN1CCCC1... | [
0.06825627386569977,
0.06782108545303345,
0.06200703606009483,
0.061977773904800415,
0.061693768948316574,
0.057036351412534714,
0.053981103003025055,
0.05339813604950905,
0.052303142845630646,
0.0483512282371521,
0.047522611916065216,
0.047108378261327744,
0.04703367501497269,
0.046814993... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,591 | test | N[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O | [M+H-H2O]+ | null | null | 269.2031 | 20 | null | null | 28 | 28 | 0.005923 | B(C(CC(C)C)NC(=O)CNC(=O)CC(C)(C)C)(O)O | 0.06687 | [
"B(C(CC(C)C)NC(=O)CNC(=O)CC(C)(C)C)(O)O",
"B(CCC1CCC(C(C1)(C(=O)O)N)CCN(C)C)(O)O",
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"B(CCC1(CCC(C(C1)N)CCN(C)C)C(=O)O)(O)O",
"B(CCC1CCC(C(C1)(C(=O)O)N)C(C)N(C)C)(O)O",
"B(CCC1CCC(C... | [
0.06686964631080627,
0.06368834525346756,
0.0602542981505394,
0.05844368413090706,
0.05743527039885521,
0.05743245407938957,
0.0541713684797287,
0.05352550372481346,
0.04604318365454674,
0.04518972337245941,
0.040232278406620026,
0.03941553086042404,
0.03851112723350525,
0.0374503359198570... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,592 | test | N[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O | [M+H-H2O]+ | null | null | 269.2031 | 60 | null | null | 10 | 28 | 0.051077 | B1(OC(C(O1)C(=O)N(C)C)COCN(C)C)CCCC | 0.078231 | [
"B1(OC(C(O1)C(=O)N(C)C)COCN(C)C)CCCC",
"B(CCC1CCC(C(C1)(C(=O)O)N)CCN(C)C)(O)O",
"B(CCC1CCC(C(C1)(C(=O)OC)N)CN(C)C)(O)O",
"B(CCC1(CCC(C(C1)N)CCN(C)C)C(=O)O)(O)O",
"B(CCC1CCC(C(C1)(C(=O)O)N)CN(C)CC)(O)O",
"B(CCCCC(CCNC1CCCC1)(C(=O)O)N)(O)O",
"B(CCCCC(CCCN1CCCC1)(C(=O)O)N)(O)O",
"B(CCCCC1C(CNC1C(=O)O)N(C... | [
0.07823096960783005,
0.06369665265083313,
0.0609416589140892,
0.05822021886706352,
0.057686854153871536,
0.05635872855782509,
0.056026164442300797,
0.05329908803105354,
0.05265762284398079,
0.05107691511511803,
0.05087417736649513,
0.049868810921907425,
0.049862489104270935,
0.046882726252... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,593 | test | N[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O | [M+H-H2O]+ | null | null | 269.2031 | 30 | null | null | 28 | 28 | 0.017573 | B(CCC1CCC(C(C1)(C(=O)O)N)CCN(C)C)(O)O | 0.067589 | [
"B(CCC1CCC(C(C1)(C(=O)O)N)CCN(C)C)(O)O",
"B(CCC1CCC(C(C1)(C(=O)O)N)CN(C)CC)(O)O",
"B(CCC1(CCC(C(C1)N)CCN(C)C)C(=O)O)(O)O",
"B(C(CC(C)C)NC(=O)CNC(=O)CC(C)(C)C)(O)O",
"B(CCC1CCC(C(C1)(C(=O)OC)N)CN(C)C)(O)O",
"B(CCC1CCC(C(C1)(C(=O)O)N)C(C)N(C)C)(O)O",
"B(C)(NC(CC(=O)OC(C)(C)C)C(=O)NC(C)(C)C)O",
"B1(OC(C(... | [
0.06758909672498703,
0.061297278851270676,
0.061286017298698425,
0.06027289479970932,
0.05852203071117401,
0.05719871073961258,
0.05532195791602135,
0.05504675209522247,
0.053663693368434906,
0.05098557844758034,
0.04733438789844513,
0.04454036056995392,
0.04406571760773659,
0.043850626796... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,594 | test | COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1 | [M-H]- | null | null | 369.99781 | 20 | null | null | 1 | 32 | 0.133759 | COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1 | 0.133759 | [
"COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1",
"COC(=O)C1=C(C2=C(S1)C=CC(=C2)C(F)(F)F)NC(=O)C(F)(F)F",
"C1=CC=C(C=C1)C2=CC(=NC(=C2)OS(=O)(=O)C(F)(F)F)C(F)(F)F",
"C1=CC(=CC=C1C2=CC(=NC=C2)C(F)(F)F)OS(=O)(=O)C(F)(F)F",
"C1=CC(=C(N=C1)OS(=O)(=O)C2=CC=C(C=C2)C(F)(F)F)C(F)(F)F",
"CC(=O)OSC1=NC(=CO1)C2=CC(=C... | [
0.13375870883464813,
0.08615153282880783,
0.08289113640785217,
0.07992345094680786,
0.07484070211648941,
0.07438353449106216,
0.06735308468341827,
0.06619706004858017,
0.06469278037548065,
0.06364890933036804,
0.06355588138103485,
0.06314025819301605,
0.06118667870759964,
0.058811761438846... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,595 | test | COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1 | [M-H]- | null | null | 369.99781 | 20 | null | null | 1 | 32 | 0.132218 | COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1 | 0.132218 | [
"COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1",
"COC(=O)C1=C(C2=C(S1)C=CC(=C2)C(F)(F)F)NC(=O)C(F)(F)F",
"C1=CC=C(C=C1)C2=CC(=NC(=C2)OS(=O)(=O)C(F)(F)F)C(F)(F)F",
"C1=CC(=CC=C1C2=CC(=NC=C2)C(F)(F)F)OS(=O)(=O)C(F)(F)F",
"C1=CC(=C(N=C1)OS(=O)(=O)C2=CC=C(C=C2)C(F)(F)F)C(F)(F)F",
"CC(=O)OSC1=NC(=CO1)C2=CC(=C... | [
0.13221754133701324,
0.08292300254106522,
0.08023890852928162,
0.07625243067741394,
0.07372116297483444,
0.06976734846830368,
0.0648186132311821,
0.06403438746929169,
0.0634189173579216,
0.06316784769296646,
0.06276611983776093,
0.06255266815423965,
0.05896160379052162,
0.05810780450701713... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,596 | test | COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1 | [M-H]- | null | null | 369.99781 | 60 | null | null | 1 | 32 | 0.02481 | COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1 | 0.02481 | [
"COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1",
"C1=CC(=CC(=C1)OC(F)(F)F)NS(=O)(=O)C2=C(C(=C(C=C2)F)F)F",
"C1=CC(=CN=C1)OS(=O)(=O)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F",
"C1=CC(=CC=C1NS(=O)(=O)C2=C(C(=C(C=C2)F)F)F)OC(F)(F)F",
"COC(=O)C1=C(C2=C(S1)C=CC(=C2)C(F)(F)F)NC(=O)C(F)(F)F",
"C1=CC(=CC=C1C2=CN=C(C=C2)C(... | [
0.02480991743505001,
0.018260302022099495,
0.0166704673320055,
0.013893205672502518,
0.01368784625083208,
0.012576354667544365,
0.012095890939235687,
0.010841614566743374,
0.010753044858574867,
0.00992552749812603,
0.009567659348249435,
0.007933077402412891,
0.007120974827557802,
0.0066053... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,597 | test | COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1 | [M-H]- | null | null | 369.99781 | 30 | null | null | 1 | 32 | 0.129694 | COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1 | 0.129694 | [
"COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1",
"C1=CC=C(C=C1)C2=CC(=NC(=C2)OS(=O)(=O)C(F)(F)F)C(F)(F)F",
"COC(=O)C1=C(C2=C(S1)C=CC(=C2)C(F)(F)F)NC(=O)C(F)(F)F",
"C1=CC(=CC=C1C2=CC(=NC=C2)C(F)(F)F)OS(=O)(=O)C(F)(F)F",
"C1=CC(=C(N=C1)OS(=O)(=O)C2=CC=C(C=C2)C(F)(F)F)C(F)(F)F",
"CC(=O)OSC1=NC(=CO1)C2=CC(=C... | [
0.12969417870044708,
0.0778382197022438,
0.0754796490073204,
0.07316087186336517,
0.07189980149269104,
0.06941802054643631,
0.06538157165050507,
0.06423666328191757,
0.06344056129455566,
0.06214524060487747,
0.05882444977760315,
0.05841971933841705,
0.05706026405096054,
0.05648107081651687... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,598 | test | COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1 | [M-H]- | null | null | 369.99781 | 20 | null | null | 1 | 32 | 0.135788 | COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1 | 0.135788 | [
"COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1",
"COC(=O)C1=C(C2=C(S1)C=CC(=C2)C(F)(F)F)NC(=O)C(F)(F)F",
"C1=CC=C(C=C1)C2=CC(=NC(=C2)OS(=O)(=O)C(F)(F)F)C(F)(F)F",
"C1=CC(=CC=C1C2=CC(=NC=C2)C(F)(F)F)OS(=O)(=O)C(F)(F)F",
"C1C(C=C(S1)OC2=CC=CC=C2N=C=O)(C(F)(F)F)OC(F)(F)F",
"C1=CC(=C(N=C1)OS(=O)(=O)C2=CC=C(C... | [
0.13578753173351288,
0.09720371663570404,
0.08258580416440964,
0.08173222094774246,
0.07460297644138336,
0.07293054461479187,
0.06966724991798401,
0.06738594174385071,
0.06585033982992172,
0.0615282841026783,
0.06028740853071213,
0.05999765545129776,
0.058447737246751785,
0.058198686689138... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,599 | test | COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1 | [M-H]- | null | null | 369.99781 | 30 | null | null | 1 | 32 | 0.123651 | COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1 | 0.123651 | [
"COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1",
"C1=CC=C(C=C1)C2=CC(=NC(=C2)OS(=O)(=O)C(F)(F)F)C(F)(F)F",
"C1=CC(=C(N=C1)OS(=O)(=O)C2=CC=C(C=C2)C(F)(F)F)C(F)(F)F",
"C1=CC(=CC(=C1)OCF)NS(=O)(=O)C2=C(C(=C(C(=C2F)F)F)F)F",
"CC(=O)OSC1=NC(=CO1)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F",
"C1=CC(=CC=C1C2=CC(=NC=C2)C(F)... | [
0.12365082651376724,
0.07159272581338882,
0.0672098696231842,
0.06607876718044281,
0.06560671329498291,
0.06550104916095734,
0.062187667936086655,
0.06172024458646774,
0.060886986553668976,
0.05934126302599907,
0.057016488164663315,
0.0539671927690506,
0.05352814868092537,
0.05259563773870... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,600 | test | COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1 | [M-H]- | null | null | 369.99781 | 20 | null | null | 1 | 32 | 0.135354 | COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1 | 0.135354 | [
"COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1",
"COC(=O)C1=C(C2=C(S1)C=CC(=C2)C(F)(F)F)NC(=O)C(F)(F)F",
"C1=CC=C(C=C1)C2=CC(=NC(=C2)OS(=O)(=O)C(F)(F)F)C(F)(F)F",
"C1=CC(=CC=C1C2=CC(=NC=C2)C(F)(F)F)OS(=O)(=O)C(F)(F)F",
"C1=CC(=C(N=C1)OS(=O)(=O)C2=CC=C(C=C2)C(F)(F)F)C(F)(F)F",
"C1C(C=C(S1)OC2=CC=CC=C2N=C=... | [
0.13535431027412415,
0.09225054830312729,
0.08110364526510239,
0.07952563464641571,
0.07175979018211365,
0.06841092556715012,
0.06599023938179016,
0.06521224230527878,
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0.05945434048771858,
0.05772729963064194,
0.05751705542206764,
0.05629799887537956,
0.05397406965494... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,601 | test | COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1 | [M-H]- | null | null | 369.99781 | 20 | null | null | 1 | 32 | 0.133972 | COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1 | 0.133972 | [
"COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1",
"COC(=O)C1=C(C2=C(S1)C=CC(=C2)C(F)(F)F)NC(=O)C(F)(F)F",
"C1=CC=C(C=C1)C2=CC(=NC(=C2)OS(=O)(=O)C(F)(F)F)C(F)(F)F",
"C1=CC(=CC=C1C2=CC(=NC=C2)C(F)(F)F)OS(=O)(=O)C(F)(F)F",
"C1=CC(=C(N=C1)OS(=O)(=O)C2=CC=C(C=C2)C(F)(F)F)C(F)(F)F",
"CC(=O)OSC1=NC(=CO1)C2=CC(=C... | [
0.1339718997478485,
0.08898527175188065,
0.08310104161500931,
0.07960642129182816,
0.07622181624174118,
0.07169501483440399,
0.06954468041658401,
0.06876145303249359,
0.0666150376200676,
0.06604888290166855,
0.06472913175821304,
0.06355337053537369,
0.06267517060041428,
0.06042113900184631... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,602 | test | COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1 | [M-H]- | null | null | 369.99781 | 20 | null | null | 1 | 32 | 0.1347 | COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1 | 0.1347 | [
"COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1",
"COC(=O)C1=C(C2=C(S1)C=CC(=C2)C(F)(F)F)NC(=O)C(F)(F)F",
"C1=CC=C(C=C1)C2=CC(=NC(=C2)OS(=O)(=O)C(F)(F)F)C(F)(F)F",
"C1=CC(=CC=C1C2=CC(=NC=C2)C(F)(F)F)OS(=O)(=O)C(F)(F)F",
"C1=CC(=C(N=C1)OS(=O)(=O)C2=CC=C(C=C2)C(F)(F)F)C(F)(F)F",
"CC(=O)OSC1=NC(=CO1)C2=CC(=C... | [
0.13469991087913513,
0.09008868783712387,
0.08307211101055145,
0.07998151332139969,
0.0757283940911293,
0.07062741369009018,
0.07025250047445297,
0.068656325340271,
0.06564245373010635,
0.06490210443735123,
0.06371277570724487,
0.06319594383239746,
0.06212686002254486,
0.05942025035619736,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,603 | test | COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1 | [M-H]- | null | null | 369.99781 | 60 | null | null | 1 | 32 | 0.112019 | COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1 | 0.112019 | [
"COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1",
"C1=CC(=CC(=C1)OCF)NS(=O)(=O)C2=C(C(=C(C(=C2F)F)F)F)F",
"C1=CC=C(C=C1)C2=CC(=NC(=C2)OS(=O)(=O)C(F)(F)F)C(F)(F)F",
"CC(=O)OSC1=NC(=CO1)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F",
"C1=CC(=C(N=C1)OS(=O)(=O)C2=CC=C(C=C2)C(F)(F)F)C(F)(F)F",
"C1=CC=C(C=C1)S(=O)(=O)NC2=C(C... | [
0.11201917380094528,
0.06717558205127716,
0.06263914704322815,
0.061939310282468796,
0.06118616461753845,
0.05907455086708069,
0.058640629053115845,
0.056513626128435135,
0.055205777287483215,
0.05444766581058502,
0.05061597377061844,
0.05016337335109711,
0.048977985978126526,
0.0479232072... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,604 | test | COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1 | [M-H]- | null | null | 369.99781 | 30 | null | null | 1 | 32 | 0.130772 | COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1 | 0.130772 | [
"COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1",
"C1=CC=C(C=C1)C2=CC(=NC(=C2)OS(=O)(=O)C(F)(F)F)C(F)(F)F",
"COC(=O)C1=C(C2=C(S1)C=CC(=C2)C(F)(F)F)NC(=O)C(F)(F)F",
"C1=CC(=CC=C1C2=CC(=NC=C2)C(F)(F)F)OS(=O)(=O)C(F)(F)F",
"C1=CC(=C(N=C1)OS(=O)(=O)C2=CC=C(C=C2)C(F)(F)F)C(F)(F)F",
"CC(=O)OSC1=NC(=CO1)C2=CC(=C... | [
0.13077151775360107,
0.07949332892894745,
0.07771118730306625,
0.07505328953266144,
0.07328120619058609,
0.07014927268028259,
0.06627145409584045,
0.06548289954662323,
0.0648297667503357,
0.06345995515584946,
0.06113824620842934,
0.059968993067741394,
0.05930696800351143,
0.058509223163127... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,605 | test | COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1 | [M-H]- | null | null | 369.99781 | 20 | null | null | 1 | 32 | 0.136353 | COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1 | 0.136353 | [
"COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1",
"COC(=O)C1=C(C2=C(S1)C=CC(=C2)C(F)(F)F)NC(=O)C(F)(F)F",
"C1=CC=C(C=C1)C2=CC(=NC(=C2)OS(=O)(=O)C(F)(F)F)C(F)(F)F",
"C1=CC(=CC=C1C2=CC(=NC=C2)C(F)(F)F)OS(=O)(=O)C(F)(F)F",
"C1C(C=C(S1)OC2=CC=CC=C2N=C=O)(C(F)(F)F)OC(F)(F)F",
"C1=CC(=C(N=C1)OS(=O)(=O)C2=CC=C(C... | [
0.1363527625799179,
0.09886857122182846,
0.08348985761404037,
0.08272048830986023,
0.07674046605825424,
0.07384595274925232,
0.07136045396327972,
0.06791958212852478,
0.06728772819042206,
0.06350170820951462,
0.06249231845140457,
0.06081483140587807,
0.05937083065509796,
0.0590463541448116... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,606 | test | COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1 | [M-H]- | null | null | 369.99781 | 60 | null | null | 1 | 32 | 0.112031 | COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1 | 0.112031 | [
"COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1",
"C1=CC(=CC(=C1)OCF)NS(=O)(=O)C2=C(C(=C(C(=C2F)F)F)F)F",
"C1=CC=C(C=C1)C2=CC(=NC(=C2)OS(=O)(=O)C(F)(F)F)C(F)(F)F",
"CC(=O)OSC1=NC(=CO1)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F",
"C1=CC(=C(N=C1)OS(=O)(=O)C2=CC=C(C=C2)C(F)(F)F)C(F)(F)F",
"C1=CC=C(C=C1)S(=O)(=O)NC2=C(C... | [
0.11203058063983917,
0.06718559563159943,
0.06265083700418472,
0.06193140149116516,
0.06119459867477417,
0.059083614498376846,
0.058650314807891846,
0.05652272701263428,
0.05521536245942116,
0.05445922538638115,
0.0506264753639698,
0.050173401832580566,
0.048984356224536896,
0.047930244356... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,607 | test | COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1 | [M-H]- | null | null | 369.99781 | 30 | null | null | 1 | 32 | 0.130777 | COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1 | 0.130777 | [
"COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1",
"C1=CC=C(C=C1)C2=CC(=NC(=C2)OS(=O)(=O)C(F)(F)F)C(F)(F)F",
"COC(=O)C1=C(C2=C(S1)C=CC(=C2)C(F)(F)F)NC(=O)C(F)(F)F",
"C1=CC(=CC=C1C2=CC(=NC=C2)C(F)(F)F)OS(=O)(=O)C(F)(F)F",
"C1=CC(=C(N=C1)OS(=O)(=O)C2=CC=C(C=C2)C(F)(F)F)C(F)(F)F",
"CC(=O)OSC1=NC(=CO1)C2=CC(=C... | [
0.13077668845653534,
0.07949947565793991,
0.07770407199859619,
0.07505976408720016,
0.07328438013792038,
0.07013723999261856,
0.06628086417913437,
0.06548836082220078,
0.06483572721481323,
0.06346509605646133,
0.06114009767770767,
0.059975434094667435,
0.059314094483852386,
0.0585161894559... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,608 | test | COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1 | [M-H]- | null | null | 369.99781 | 20 | null | null | 1 | 32 | 0.13635 | COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1 | 0.13635 | [
"COc1c(F)cc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1",
"COC(=O)C1=C(C2=C(S1)C=CC(=C2)C(F)(F)F)NC(=O)C(F)(F)F",
"C1=CC=C(C=C1)C2=CC(=NC(=C2)OS(=O)(=O)C(F)(F)F)C(F)(F)F",
"C1=CC(=CC=C1C2=CC(=NC=C2)C(F)(F)F)OS(=O)(=O)C(F)(F)F",
"C1C(C=C(S1)OC2=CC=CC=C2N=C=O)(C(F)(F)F)OC(F)(F)F",
"C1=CC(=C(N=C1)OS(=O)(=O)C2=CC=C(C... | [
0.13634982705116272,
0.09887855499982834,
0.08348530530929565,
0.0827174112200737,
0.07674022763967514,
0.07384225726127625,
0.07136040925979614,
0.06792660057544708,
0.06728360056877136,
0.06350158900022507,
0.06249470263719559,
0.06080799922347069,
0.05936330184340477,
0.0590396858751773... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,609 | test | O=C(Nc1ncc(Cl)cc1Cl)c1ccc2c(c1)OCO2 | [M-H]- | null | null | 308.98392 | 20 | null | null | 1 | 437 | 0.016139 | O=C(Nc1ncc(Cl)cc1Cl)c1ccc2c(c1)OCO2 | 0.016139 | [
"O=C(Nc1ncc(Cl)cc1Cl)c1ccc2c(c1)OCO2",
"C1=CC(=C(C(=C1)Cl)Cl)OCC2=NN=C(O2)C3=CC=CO3",
"CC(C(=O)O)OC1=C(C=C(C=C1Cl)C=C(C#N)C#N)Cl",
"C1=CC=C(C(=C1)C(=O)CC2=CN=C(C=C2Cl)Cl)[N+](=O)[O-]",
"C1=CC(=C(C=C1C=NC2=C(C=C(C=C2)Cl)Cl)[N+](=O)[O-])O",
"C1=CC(=C(C(=C1)Cl)Cl)OCC2=NOC(=N2)C3=CC=CO3",
"C1=CC(=C(C=C1[N+]... | [
0.016139142215251923,
0.0046174367889761925,
0.004264649003744125,
-0.002318686805665493,
-0.003215203993022442,
-0.004249186255037785,
-0.0046465592458844185,
-0.005052638705819845,
-0.005486282519996166,
-0.005804496817290783,
-0.0063689881935715675,
-0.006458091549575329,
-0.0067722182720... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,610 | test | O=C(Nc1ncc(Cl)cc1Cl)c1ccc2c(c1)OCO2 | [M-H]- | null | null | 308.98392 | 20 | null | null | 1 | 437 | 0.016139 | O=C(Nc1ncc(Cl)cc1Cl)c1ccc2c(c1)OCO2 | 0.016139 | [
"O=C(Nc1ncc(Cl)cc1Cl)c1ccc2c(c1)OCO2",
"C1=CC(=C(C(=C1)Cl)Cl)OCC2=NN=C(O2)C3=CC=CO3",
"CC(C(=O)O)OC1=C(C=C(C=C1Cl)C=C(C#N)C#N)Cl",
"C1=CC=C(C(=C1)C(=O)CC2=CN=C(C=C2Cl)Cl)[N+](=O)[O-]",
"C1=CC(=C(C=C1C=NC2=C(C=C(C=C2)Cl)Cl)[N+](=O)[O-])O",
"C1=CC(=C(C(=C1)Cl)Cl)OCC2=NOC(=N2)C3=CC=CO3",
"C1=CC(=C(C=C1[N+]... | [
0.016139142215251923,
0.0046174367889761925,
0.004264649003744125,
-0.002318686805665493,
-0.003215203993022442,
-0.004249186255037785,
-0.0046465592458844185,
-0.005052638705819845,
-0.005486282519996166,
-0.005804496817290783,
-0.0063689881935715675,
-0.006458091549575329,
-0.0067722182720... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,611 | test | O=C(Nc1ncc(Cl)cc1Cl)c1ccc2c(c1)OCO2 | [M+H]+ | null | null | 310.99847 | 20 | null | null | 1 | 437 | 0.10965 | O=C(Nc1ncc(Cl)cc1Cl)c1ccc2c(c1)OCO2 | 0.10965 | [
"O=C(Nc1ncc(Cl)cc1Cl)c1ccc2c(c1)OCO2",
"C#CCNC(=O)CN1C2=C(C=CC(=C2C(=O)C1=O)Cl)Cl",
"C=C(CC1=NC(=NO1)CC2=CC(=C(C#C2)Cl)Cl)C(=O)O",
"CCOC(=O)C(=C1C2=CC(=C(C=C2C(=O)N1)Cl)Cl)C#N",
"CON1C(=CC(=C1C#N)C(=O)O)C2=CC(=C(C=C2)Cl)Cl",
"CC1=CC(=NO1)CN2C(=O)C3=CC(=C(C=C3C2=O)Cl)Cl",
"COC(=O)C1=C(C=CC(=N1)C2=CC(=C(C... | [
0.10965003073215485,
0.09201879054307938,
0.08502700179815292,
0.0836673229932785,
0.08077419549226761,
0.07722008228302002,
0.07644184678792953,
0.07439065724611282,
0.07097283750772476,
0.07037044316530228,
0.06992476433515549,
0.06773795187473297,
0.0664844959974289,
0.06545859575271606... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,612 | test | O=C(Nc1ncc(Cl)cc1Cl)c1ccc2c(c1)OCO2 | [M+H]+ | null | null | 310.99847 | 20 | null | null | 1 | 437 | 0.115113 | O=C(Nc1ncc(Cl)cc1Cl)c1ccc2c(c1)OCO2 | 0.115113 | [
"O=C(Nc1ncc(Cl)cc1Cl)c1ccc2c(c1)OCO2",
"C=C(CC1=NC(=NO1)CC2=CC(=C(C#C2)Cl)Cl)C(=O)O",
"C#CCNC(=O)CN1C2=C(C=CC(=C2C(=O)C1=O)Cl)Cl",
"CCOC(=O)C(=C1C2=CC(=C(C=C2C(=O)N1)Cl)Cl)C#N",
"CON1C(=CC(=C1C#N)C(=O)O)C2=CC(=C(C=C2)Cl)Cl",
"CC1=CC(=NO1)CN2C(=O)C3=CC(=C(C=C3C2=O)Cl)Cl",
"COC(=O)C1=C(C=CC(=N1)C2=CC(=C(C... | [
0.11511296033859253,
0.09317861497402191,
0.09316037595272064,
0.08963002264499664,
0.0874168798327446,
0.08539972454309464,
0.08070607483386993,
0.08063697069883347,
0.07856336236000061,
0.07782509177923203,
0.07727351039648056,
0.07525356858968735,
0.07257054001092911,
0.0707731768488884... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,613 | test | O=C(Nc1ncc(Cl)cc1Cl)c1ccc2c(c1)OCO2 | [M+H]+ | null | null | 310.99847 | 60 | null | null | 1 | 437 | 0.116312 | O=C(Nc1ncc(Cl)cc1Cl)c1ccc2c(c1)OCO2 | 0.116312 | [
"O=C(Nc1ncc(Cl)cc1Cl)c1ccc2c(c1)OCO2",
"C=C(CC1=NC(=NO1)CC2=CC(=C(C#C2)Cl)Cl)C(=O)O",
"CON1C(=CC(=C1C#N)C(=O)O)C2=CC(=C(C=C2)Cl)Cl",
"CCOC(=O)C(=C1C2=CC(=C(C=C2C(=O)N1)Cl)Cl)C#N",
"C#CCNC(=O)CN1C2=C(C=CC(=C2C(=O)C1=O)Cl)Cl",
"CC1=CC(=NO1)CN2C(=O)C3=CC(=C(C=C3C2=O)Cl)Cl",
"CCOC(=O)C1=NOC(=C1C#N)C2=C(C=C(... | [
0.11631175130605698,
0.08846163749694824,
0.0844595730304718,
0.08143564313650131,
0.07988477498292923,
0.07954466342926025,
0.07609507441520691,
0.06918753683567047,
0.06861656159162521,
0.06789322197437286,
0.06481972336769104,
0.06392964720726013,
0.06323641538619995,
0.0630745217204094... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,614 | test | O=C(Nc1ncc(Cl)cc1Cl)c1ccc2c(c1)OCO2 | [M+H]+ | null | null | 310.99847 | 30 | null | null | 1 | 437 | 0.114846 | O=C(Nc1ncc(Cl)cc1Cl)c1ccc2c(c1)OCO2 | 0.114846 | [
"O=C(Nc1ncc(Cl)cc1Cl)c1ccc2c(c1)OCO2",
"C=C(CC1=NC(=NO1)CC2=CC(=C(C#C2)Cl)Cl)C(=O)O",
"CON1C(=CC(=C1C#N)C(=O)O)C2=CC(=C(C=C2)Cl)Cl",
"CCOC(=O)C(=C1C2=CC(=C(C=C2C(=O)N1)Cl)Cl)C#N",
"CC1=CC(=NO1)CN2C(=O)C3=CC(=C(C=C3C2=O)Cl)Cl",
"C#CCNC(=O)CN1C2=C(C=CC(=C2C(=O)C1=O)Cl)Cl",
"CCOC(=O)C1=NOC(=C1C#N)C2=C(C=C(... | [
0.11484572291374207,
0.07950301468372345,
0.07748952507972717,
0.07207903265953064,
0.07187855243682861,
0.07088172435760498,
0.06908147782087326,
0.05997839197516441,
0.05910930037498474,
0.05906427651643753,
0.05893690884113312,
0.05723000317811966,
0.057196300476789474,
0.05678100883960... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,615 | test | O=C(Nc1ncc(Cl)cc1Cl)c1ccc2c(c1)OCO2 | [M+H]+ | null | null | 310.99847 | 20 | null | null | 1 | 437 | 0.114534 | O=C(Nc1ncc(Cl)cc1Cl)c1ccc2c(c1)OCO2 | 0.114534 | [
"O=C(Nc1ncc(Cl)cc1Cl)c1ccc2c(c1)OCO2",
"C#CCNC(=O)CN1C2=C(C=CC(=C2C(=O)C1=O)Cl)Cl",
"C=C(CC1=NC(=NO1)CC2=CC(=C(C#C2)Cl)Cl)C(=O)O",
"CCOC(=O)C(=C1C2=CC(=C(C=C2C(=O)N1)Cl)Cl)C#N",
"CON1C(=CC(=C1C#N)C(=O)O)C2=CC(=C(C=C2)Cl)Cl",
"CC1=CC(=NO1)CN2C(=O)C3=CC(=C(C=C3C2=O)Cl)Cl",
"COC(=O)C1=C(C=CC(=N1)C2=CC(=C(C... | [
0.11453409492969513,
0.08890470862388611,
0.08665068447589874,
0.08389949798583984,
0.0833013653755188,
0.0795411616563797,
0.07708638906478882,
0.07570421695709229,
0.07286661863327026,
0.07019319385290146,
0.06959523260593414,
0.06934651732444763,
0.0657181590795517,
0.06464776396751404,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,616 | test | Clc1cccc(Cl)c1CSc1nnc(-c2nccnc2)s1 | [M+H]+ | null | null | 354.96402 | 20 | null | null | 1 | 19 | 0.075793 | Clc1cccc(Cl)c1CSc1nnc(-c2nccnc2)s1 | 0.075793 | [
"Clc1cccc(Cl)c1CSc1nnc(-c2nccnc2)s1",
"C1=CC(=C(C(=C1)Cl)C=NN2C(=NNC2=S)C3=CC=CS3)Cl",
"C1C(SC(=C(C#N)N2C=NC=N2)S1)C3=C(C=C(C=C3)Cl)Cl",
"C1=CC(=C(C(=C1)Cl)Cl)C=NN2C(=NNC2=S)C3=CC=CS3",
"C1=CSC(=C1)C=NN2C(=NNC2=S)C3=C(C=C(C=C3)Cl)Cl",
"C1C(SC(=C(C#N)N2C=CN=N2)S1)C3=C(C=C(C=C3)Cl)Cl",
"C1=CSC(=C1)C2=NNC(... | [
0.07579316943883896,
0.0502164401113987,
0.039853692054748535,
0.03949793428182602,
0.03916652500629425,
0.03587450459599495,
0.025701109319925308,
0.023538509383797646,
0.01851798966526985,
0.014703899621963501,
0.010453012771904469,
0.0099142175167799,
0.009889580309391022,
0.00783654488... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,617 | test | Clc1cccc(Cl)c1CSc1nnc(-c2nccnc2)s1 | [M+H]+ | null | null | 354.96402 | 20 | null | null | 1 | 19 | 0.077025 | Clc1cccc(Cl)c1CSc1nnc(-c2nccnc2)s1 | 0.077025 | [
"Clc1cccc(Cl)c1CSc1nnc(-c2nccnc2)s1",
"C1=CC(=C(C(=C1)Cl)C=NN2C(=NNC2=S)C3=CC=CS3)Cl",
"C1=CSC(=C1)C=NN2C(=NNC2=S)C3=C(C=C(C=C3)Cl)Cl",
"C1C(SC(=C(C#N)N2C=NC=N2)S1)C3=C(C=C(C=C3)Cl)Cl",
"C1=CC(=C(C(=C1)Cl)Cl)C=NN2C(=NNC2=S)C3=CC=CS3",
"C1C(SC(=C(C#N)N2C=CN=N2)S1)C3=C(C=C(C=C3)Cl)Cl",
"C1=CSC(=C1)C2=NNC(... | [
0.0770251452922821,
0.03871515020728111,
0.033993277698755264,
0.0317697636783123,
0.027909856289625168,
0.02663828432559967,
0.01567394658923149,
0.007818851619958878,
0.0073228804394602776,
0.007044973783195019,
-0.00014761555939912796,
-0.0034957854077219963,
-0.007289703004062176,
-0.0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,618 | test | Clc1cccc(Cl)c1CSc1nnc(-c2nccnc2)s1 | [M+H]+ | null | null | 354.96402 | 60 | null | null | 1 | 19 | 0.075715 | Clc1cccc(Cl)c1CSc1nnc(-c2nccnc2)s1 | 0.075715 | [
"Clc1cccc(Cl)c1CSc1nnc(-c2nccnc2)s1",
"C1=CC(=C(C(=C1)Cl)C=NN2C(=NNC2=S)C3=CC=CS3)Cl",
"C1=CSC(=C1)C=NN2C(=NNC2=S)C3=C(C=C(C=C3)Cl)Cl",
"C1C(SC(=C(C#N)N2C=NC=N2)S1)C3=C(C=C(C=C3)Cl)Cl",
"C1=CC(=C(C(=C1)Cl)Cl)C=NN2C(=NNC2=S)C3=CC=CS3",
"C1C(SC(=C(C#N)N2C=CN=N2)S1)C3=C(C=C(C=C3)Cl)Cl",
"C1=CSC(=C1)C2=NNC(... | [
0.07571534067392349,
0.038298171013593674,
0.03236977383494377,
0.028301488608121872,
0.02752102166414261,
0.02327226847410202,
0.014194180257618427,
0.006989872083067894,
0.005547608248889446,
0.00517354067414999,
-0.00401782151311636,
-0.00439760135486722,
-0.008098628371953964,
-0.00824... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,619 | test | Clc1cccc(Cl)c1CSc1nnc(-c2nccnc2)s1 | [M+H]+ | null | null | 354.96402 | 30 | null | null | 1 | 19 | 0.073128 | Clc1cccc(Cl)c1CSc1nnc(-c2nccnc2)s1 | 0.073128 | [
"Clc1cccc(Cl)c1CSc1nnc(-c2nccnc2)s1",
"C1=CC(=C(C(=C1)Cl)C=NN2C(=NNC2=S)C3=CC=CS3)Cl",
"C1=CSC(=C1)C=NN2C(=NNC2=S)C3=C(C=C(C=C3)Cl)Cl",
"C1=CC(=C(C(=C1)Cl)Cl)C=NN2C(=NNC2=S)C3=CC=CS3",
"C1C(SC(=C(C#N)N2C=NC=N2)S1)C3=C(C=C(C=C3)Cl)Cl",
"C1C(SC(=C(C#N)N2C=CN=N2)S1)C3=C(C=C(C=C3)Cl)Cl",
"C1=CSC(=C1)C2=NNC(... | [
0.07312753796577454,
0.03600659221410751,
0.029917621985077858,
0.02522880584001541,
0.024536555632948875,
0.019498925656080246,
0.011630471795797348,
0.004762345924973488,
0.0028665633872151375,
0.0022653108462691307,
-0.006832597777247429,
-0.008185610175132751,
-0.010697541758418083,
-0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,620 | test | Clc1cccc(Cl)c1CSc1nnc(-c2nccnc2)s1 | [M+H]+ | null | null | 354.96402 | 20 | null | null | 1 | 19 | 0.073821 | Clc1cccc(Cl)c1CSc1nnc(-c2nccnc2)s1 | 0.073821 | [
"Clc1cccc(Cl)c1CSc1nnc(-c2nccnc2)s1",
"C1=CC(=C(C(=C1)Cl)C=NN2C(=NNC2=S)C3=CC=CS3)Cl",
"C1=CSC(=C1)C=NN2C(=NNC2=S)C3=C(C=C(C=C3)Cl)Cl",
"C1C(SC(=C(C#N)N2C=NC=N2)S1)C3=C(C=C(C=C3)Cl)Cl",
"C1=CC(=C(C(=C1)Cl)Cl)C=NN2C(=NNC2=S)C3=CC=CS3",
"C1C(SC(=C(C#N)N2C=CN=N2)S1)C3=C(C=C(C=C3)Cl)Cl",
"C1=CSC(=C1)C2=NNC(... | [
0.07382071018218994,
0.03636082634329796,
0.03126942366361618,
0.027229556813836098,
0.02556903474032879,
0.022128894925117493,
0.012766648083925247,
0.0049864063039422035,
0.004685401450842619,
0.003790376242250204,
-0.005114484578371048,
-0.006098948419094086,
-0.010081358253955841,
-0.0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,621 | test | Clc1cccc(Cl)c1CSc1nnc(-c2nccnc2)s1 | [M+H]+ | null | null | 354.96402 | 60 | null | null | 1 | 19 | 0.075675 | Clc1cccc(Cl)c1CSc1nnc(-c2nccnc2)s1 | 0.075675 | [
"Clc1cccc(Cl)c1CSc1nnc(-c2nccnc2)s1",
"C1=CC(=C(C(=C1)Cl)C=NN2C(=NNC2=S)C3=CC=CS3)Cl",
"C1=CSC(=C1)C=NN2C(=NNC2=S)C3=C(C=C(C=C3)Cl)Cl",
"C1C(SC(=C(C#N)N2C=NC=N2)S1)C3=C(C=C(C=C3)Cl)Cl",
"C1=CC(=C(C(=C1)Cl)Cl)C=NN2C(=NNC2=S)C3=CC=CS3",
"C1C(SC(=C(C#N)N2C=CN=N2)S1)C3=C(C=C(C=C3)Cl)Cl",
"C1=CSC(=C1)C2=NNC(... | [
0.07567454129457474,
0.038287464529275894,
0.03236318752169609,
0.028249286115169525,
0.027512410655617714,
0.023216165602207184,
0.01416496280580759,
0.006960161961615086,
0.005522880237549543,
0.005139538086950779,
-0.004069813527166843,
-0.00441844342276454,
-0.008146774023771286,
-0.00... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,622 | test | Clc1cccc(Cl)c1CSc1nnc(-c2nccnc2)s1 | [M+H]+ | null | null | 354.96402 | 30 | null | null | 1 | 19 | 0.073141 | Clc1cccc(Cl)c1CSc1nnc(-c2nccnc2)s1 | 0.073141 | [
"Clc1cccc(Cl)c1CSc1nnc(-c2nccnc2)s1",
"C1=CC(=C(C(=C1)Cl)C=NN2C(=NNC2=S)C3=CC=CS3)Cl",
"C1=CSC(=C1)C=NN2C(=NNC2=S)C3=C(C=C(C=C3)Cl)Cl",
"C1=CC(=C(C(=C1)Cl)Cl)C=NN2C(=NNC2=S)C3=CC=CS3",
"C1C(SC(=C(C#N)N2C=NC=N2)S1)C3=C(C=C(C=C3)Cl)Cl",
"C1C(SC(=C(C#N)N2C=CN=N2)S1)C3=C(C=C(C=C3)Cl)Cl",
"C1=CSC(=C1)C2=NNC(... | [
0.0731406956911087,
0.03601803258061409,
0.029926739633083344,
0.025241084396839142,
0.024537425488233566,
0.019498195499181747,
0.0116362189874053,
0.004768243990838528,
0.0028708982281386852,
0.0022682752460241318,
-0.006825130898505449,
-0.008185898885130882,
-0.010693645104765892,
-0.0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,623 | test | Clc1cccc(Cl)c1CSc1nnc(-c2nccnc2)s1 | [M+H]+ | null | null | 354.96402 | 20 | null | null | 1 | 19 | 0.073808 | Clc1cccc(Cl)c1CSc1nnc(-c2nccnc2)s1 | 0.073808 | [
"Clc1cccc(Cl)c1CSc1nnc(-c2nccnc2)s1",
"C1=CC(=C(C(=C1)Cl)C=NN2C(=NNC2=S)C3=CC=CS3)Cl",
"C1=CSC(=C1)C=NN2C(=NNC2=S)C3=C(C=C(C=C3)Cl)Cl",
"C1C(SC(=C(C#N)N2C=NC=N2)S1)C3=C(C=C(C=C3)Cl)Cl",
"C1=CC(=C(C(=C1)Cl)Cl)C=NN2C(=NNC2=S)C3=CC=CS3",
"C1C(SC(=C(C#N)N2C=CN=N2)S1)C3=C(C=C(C=C3)Cl)Cl",
"C1=CSC(=C1)C2=NNC(... | [
0.07380767911672592,
0.036349669098854065,
0.03126011788845062,
0.027227627113461494,
0.025557100772857666,
0.022128527984023094,
0.012760697863996029,
0.004980685655027628,
0.004680590704083443,
0.003786912653595209,
-0.00511548388749361,
-0.0061063701286911964,
-0.01008567027747631,
-0.0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,624 | test | O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1 | [M-H]- | null | null | 346.9318 | 20 | null | null | 2 | 151 | 0.066054 | C1=CC(=C(C=C1C2=C(C(=C(N2CCO)Cl)Cl)C#N)Cl)Cl | 0.071228 | [
"C1=CC(=C(C=C1C2=C(C(=C(N2CCO)Cl)Cl)C#N)Cl)Cl",
"O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1",
"C1=C(C(=C(C=N1)Cl)CC(=O)CC2=C(C=NC=C2Cl)Cl)Cl",
"CC1=CC(=C(C=C1Cl)NC(=O)C2=CC(=NC=C2Cl)Cl)Cl",
"CC1=CC(=C(C=C1Cl)NC(=O)C2=CC(=NC(=C2)Cl)Cl)Cl",
"CC1=CC(=CC(=N1)Cl)C(=O)NC2=CC(=C(C=C2Cl)Cl)Cl",
"CN(C1=CC(=CC(=C1)C... | [
0.07122787088155746,
0.06605418026447296,
0.056004349142313004,
0.05552366375923157,
0.0541408397257328,
0.05365464463829994,
0.05345079302787781,
0.05066658556461334,
0.04957582429051399,
0.04621344804763794,
0.0461227148771286,
0.045494768768548965,
0.04314865171909332,
0.042963057756423... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,625 | test | O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1 | [M-H]- | null | null | 346.9318 | 20 | null | null | 2 | 151 | 0.066476 | C1=CC(=C(C=C1C2=C(C(=C(N2CCO)Cl)Cl)C#N)Cl)Cl | 0.071318 | [
"C1=CC(=C(C=C1C2=C(C(=C(N2CCO)Cl)Cl)C#N)Cl)Cl",
"O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1",
"C1=C(C(=C(C=N1)Cl)CC(=O)CC2=C(C=NC=C2Cl)Cl)Cl",
"CC1=CC(=C(C=C1Cl)NC(=O)C2=CC(=NC=C2Cl)Cl)Cl",
"CC1=CC(=CC(=N1)Cl)C(=O)NC2=CC(=C(C=C2Cl)Cl)Cl",
"CC1=CC(=C(C=C1Cl)NC(=O)C2=CC(=NC(=C2)Cl)Cl)Cl",
"CN(C1=CC(=CC(=C1)C... | [
0.07131831347942352,
0.06647633016109467,
0.05685415118932724,
0.054426439106464386,
0.05268925428390503,
0.05267074331641197,
0.051731597632169724,
0.04891892522573471,
0.04879992455244064,
0.04522895812988281,
0.04495330527424812,
0.04407664015889168,
0.043839167803525925,
0.043359655886... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,626 | test | O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1 | [M-H]- | null | null | 346.9318 | 60 | null | null | 4 | 151 | 0.037902 | C1=CC(=CC=C1NC(=O)NC2=C(C=C(C=C2Cl)Cl)Cl)Cl | 0.039919 | [
"C1=CC(=CC=C1NC(=O)NC2=C(C=C(C=C2Cl)Cl)Cl)Cl",
"C1=CC(=CC=C1NC(=O)NC2=CC(=C(C=C2Cl)Cl)Cl)Cl",
"C1=CC(=CC=C1C(=O)NNC2=C(C=C(C=C2Cl)Cl)Cl)Cl",
"O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1",
"CC1=CC(=NC(=C1NC(=O)C2=C(C=CC=C2Cl)Cl)Cl)Cl",
"CC1=CC(=CC(=N1)Cl)C(=O)NC2=C(C=C(C=C2Cl)Cl)Cl",
"C1=C(C=C(C(=C1N)Cl)Cl)C... | [
0.03991945460438728,
0.0387125089764595,
0.038457900285720825,
0.037901561707258224,
0.037355855107307434,
0.037344057112932205,
0.03554800897836685,
0.03542855754494667,
0.035423316061496735,
0.0351640023291111,
0.03510623797774315,
0.03507041558623314,
0.033967286348342896,
0.03366731107... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,627 | test | O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1 | [M-H]- | null | null | 346.9318 | 15 | null | null | 2 | 151 | 0.066658 | C1=CC(=C(C=C1C2=C(C(=C(N2CCO)Cl)Cl)C#N)Cl)Cl | 0.071074 | [
"C1=CC(=C(C=C1C2=C(C(=C(N2CCO)Cl)Cl)C#N)Cl)Cl",
"O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1",
"C1=C(C(=C(C=N1)Cl)CC(=O)CC2=C(C=NC=C2Cl)Cl)Cl",
"CC1=CC(=C(C=C1Cl)NC(=O)C2=CC(=NC=C2Cl)Cl)Cl",
"CC1=CC(=CC(=N1)Cl)C(=O)NC2=CC(=C(C=C2Cl)Cl)Cl",
"CC1=CC(=C(C=C1Cl)NC(=O)C2=CC(=NC(=C2)Cl)Cl)Cl",
"CN(C1=CC(=CC(=C1)C... | [
0.07107386738061905,
0.06665829569101334,
0.05698997899889946,
0.0537911057472229,
0.05209188908338547,
0.05186063051223755,
0.05073317140340805,
0.04830361530184746,
0.048082683235406876,
0.044635478407144547,
0.04422158747911453,
0.043824028223752975,
0.04337354004383087,
0.0433346331119... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,628 | test | O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1 | [M-H]- | null | null | 346.9318 | 20 | null | null | 2 | 151 | 0.066043 | C1=CC(=C(C=C1C2=C(C(=C(N2CCO)Cl)Cl)C#N)Cl)Cl | 0.068062 | [
"C1=CC(=C(C=C1C2=C(C(=C(N2CCO)Cl)Cl)C#N)Cl)Cl",
"O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1",
"CC1=CC(=C(C=C1Cl)NC(=O)C2=CC(=NC=C2Cl)Cl)Cl",
"CC1=CC(=C(C=C1Cl)NC(=O)C2=CC(=NC(=C2)Cl)Cl)Cl",
"CN(C1=CC(=CC(=C1)Cl)Cl)C(=O)C2=CC(=NC(=C2)Cl)Cl",
"CC1=CC(=CC(=N1)Cl)C(=O)NC2=CC(=C(C=C2Cl)Cl)Cl",
"C1=C(C(=C(C=N1)C... | [
0.06806226074695587,
0.06604339927434921,
0.05541352182626724,
0.054121311753988266,
0.05324268341064453,
0.05310139060020447,
0.0524020716547966,
0.05168526619672775,
0.04927077889442444,
0.04608946293592453,
0.04508727416396141,
0.044741131365299225,
0.04171712324023247,
0.04093019664287... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,629 | test | O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1 | [M-H]- | null | null | 346.9318 | 60 | null | null | 4 | 151 | 0.037902 | C1=CC(=CC=C1NC(=O)NC2=C(C=C(C=C2Cl)Cl)Cl)Cl | 0.039919 | [
"C1=CC(=CC=C1NC(=O)NC2=C(C=C(C=C2Cl)Cl)Cl)Cl",
"C1=CC(=CC=C1NC(=O)NC2=CC(=C(C=C2Cl)Cl)Cl)Cl",
"C1=CC(=CC=C1C(=O)NNC2=C(C=C(C=C2Cl)Cl)Cl)Cl",
"O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1",
"CC1=CC(=NC(=C1NC(=O)C2=C(C=CC=C2Cl)Cl)Cl)Cl",
"CC1=CC(=CC(=N1)Cl)C(=O)NC2=C(C=C(C=C2Cl)Cl)Cl",
"C1=C(C=C(C(=C1N)Cl)Cl)C... | [
0.03991945460438728,
0.0387125089764595,
0.038457900285720825,
0.037901561707258224,
0.037355855107307434,
0.037344057112932205,
0.03554800897836685,
0.03542855754494667,
0.035423316061496735,
0.0351640023291111,
0.03510623797774315,
0.03507041558623314,
0.033967286348342896,
0.03366731107... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,630 | test | O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1 | [M-H]- | null | null | 346.9318 | 15 | null | null | 2 | 151 | 0.066724 | C1=CC(=C(C=C1C2=C(C(=C(N2CCO)Cl)Cl)C#N)Cl)Cl | 0.071125 | [
"C1=CC(=C(C=C1C2=C(C(=C(N2CCO)Cl)Cl)C#N)Cl)Cl",
"O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1",
"C1=C(C(=C(C=N1)Cl)CC(=O)CC2=C(C=NC=C2Cl)Cl)Cl",
"CC1=CC(=C(C=C1Cl)NC(=O)C2=CC(=NC=C2Cl)Cl)Cl",
"CC1=CC(=CC(=N1)Cl)C(=O)NC2=CC(=C(C=C2Cl)Cl)Cl",
"CC1=CC(=C(C=C1Cl)NC(=O)C2=CC(=NC(=C2)Cl)Cl)Cl",
"CN(C1=CC(=CC(=C1)C... | [
0.07112456858158112,
0.06672430783510208,
0.05704564228653908,
0.0538678802549839,
0.052165623754262924,
0.05194230377674103,
0.0508040115237236,
0.04837328940629959,
0.0481688529253006,
0.04471153765916824,
0.044293202459812164,
0.04384515807032585,
0.04346819594502449,
0.0433841124176979... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,631 | test | O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1 | [M-H]- | null | null | 346.9318 | 20 | null | null | 2 | 151 | 0.066036 | C1=CC(=C(C=C1C2=C(C(=C(N2CCO)Cl)Cl)C#N)Cl)Cl | 0.068063 | [
"C1=CC(=C(C=C1C2=C(C(=C(N2CCO)Cl)Cl)C#N)Cl)Cl",
"O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1",
"CC1=CC(=C(C=C1Cl)NC(=O)C2=CC(=NC=C2Cl)Cl)Cl",
"CC1=CC(=C(C=C1Cl)NC(=O)C2=CC(=NC(=C2)Cl)Cl)Cl",
"CN(C1=CC(=CC(=C1)Cl)Cl)C(=O)C2=CC(=NC(=C2)Cl)Cl",
"CC1=CC(=CC(=N1)Cl)C(=O)NC2=CC(=C(C=C2Cl)Cl)Cl",
"C1=C(C(=C(C=N1)C... | [
0.06806256622076035,
0.06603643298149109,
0.05540533736348152,
0.054112523794174194,
0.05323278158903122,
0.053093310445547104,
0.05240240320563316,
0.05167541652917862,
0.04926246404647827,
0.046080391854047775,
0.04507973790168762,
0.04473509266972542,
0.04171159118413925,
0.040918264538... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,632 | test | O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1 | [M+Cl]- | null | null | 382.90848 | 20 | null | null | 4 | 151 | 0.037902 | C1=CC(=CC=C1NC(=O)NC2=C(C=C(C=C2Cl)Cl)Cl)Cl | 0.039919 | [
"C1=CC(=CC=C1NC(=O)NC2=C(C=C(C=C2Cl)Cl)Cl)Cl",
"C1=CC(=CC=C1NC(=O)NC2=CC(=C(C=C2Cl)Cl)Cl)Cl",
"C1=CC(=CC=C1C(=O)NNC2=C(C=C(C=C2Cl)Cl)Cl)Cl",
"O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1",
"CC1=CC(=NC(=C1NC(=O)C2=C(C=CC=C2Cl)Cl)Cl)Cl",
"CC1=CC(=CC(=N1)Cl)C(=O)NC2=C(C=C(C=C2Cl)Cl)Cl",
"C1=C(C=C(C(=C1N)Cl)Cl)C... | [
0.03991945460438728,
0.0387125089764595,
0.038457900285720825,
0.037901561707258224,
0.037355855107307434,
0.037344057112932205,
0.03554800897836685,
0.03542855754494667,
0.035423316061496735,
0.0351640023291111,
0.03510623797774315,
0.03507041558623314,
0.033967286348342896,
0.03366731107... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,633 | test | O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1 | [M+Cl]- | null | null | 382.90848 | 20 | null | null | 4 | 151 | 0.037902 | C1=CC(=CC=C1NC(=O)NC2=C(C=C(C=C2Cl)Cl)Cl)Cl | 0.039919 | [
"C1=CC(=CC=C1NC(=O)NC2=C(C=C(C=C2Cl)Cl)Cl)Cl",
"C1=CC(=CC=C1NC(=O)NC2=CC(=C(C=C2Cl)Cl)Cl)Cl",
"C1=CC(=CC=C1C(=O)NNC2=C(C=C(C=C2Cl)Cl)Cl)Cl",
"O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1",
"CC1=CC(=NC(=C1NC(=O)C2=C(C=CC=C2Cl)Cl)Cl)Cl",
"CC1=CC(=CC(=N1)Cl)C(=O)NC2=C(C=C(C=C2Cl)Cl)Cl",
"C1=C(C=C(C(=C1N)Cl)Cl)C... | [
0.03991945460438728,
0.0387125089764595,
0.038457900285720825,
0.037901561707258224,
0.037355855107307434,
0.037344057112932205,
0.03554800897836685,
0.03542855754494667,
0.035423316061496735,
0.0351640023291111,
0.03510623797774315,
0.03507041558623314,
0.033967286348342896,
0.03366731107... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,634 | test | O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1 | [M+Cl]- | null | null | 382.90848 | 15 | null | null | 4 | 151 | 0.037902 | C1=CC(=CC=C1NC(=O)NC2=C(C=C(C=C2Cl)Cl)Cl)Cl | 0.039919 | [
"C1=CC(=CC=C1NC(=O)NC2=C(C=C(C=C2Cl)Cl)Cl)Cl",
"C1=CC(=CC=C1NC(=O)NC2=CC(=C(C=C2Cl)Cl)Cl)Cl",
"C1=CC(=CC=C1C(=O)NNC2=C(C=C(C=C2Cl)Cl)Cl)Cl",
"O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1",
"CC1=CC(=NC(=C1NC(=O)C2=C(C=CC=C2Cl)Cl)Cl)Cl",
"CC1=CC(=CC(=N1)Cl)C(=O)NC2=C(C=C(C=C2Cl)Cl)Cl",
"C1=C(C=C(C(=C1N)Cl)Cl)C... | [
0.03991945460438728,
0.0387125089764595,
0.038457900285720825,
0.037901561707258224,
0.037355855107307434,
0.037344057112932205,
0.03554800897836685,
0.03542855754494667,
0.035423316061496735,
0.0351640023291111,
0.03510623797774315,
0.03507041558623314,
0.033967286348342896,
0.03366731107... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,635 | test | O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1 | [M+Cl]- | null | null | 382.90848 | 20 | null | null | 4 | 151 | 0.037902 | C1=CC(=CC=C1NC(=O)NC2=C(C=C(C=C2Cl)Cl)Cl)Cl | 0.039919 | [
"C1=CC(=CC=C1NC(=O)NC2=C(C=C(C=C2Cl)Cl)Cl)Cl",
"C1=CC(=CC=C1NC(=O)NC2=CC(=C(C=C2Cl)Cl)Cl)Cl",
"C1=CC(=CC=C1C(=O)NNC2=C(C=C(C=C2Cl)Cl)Cl)Cl",
"O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1",
"CC1=CC(=NC(=C1NC(=O)C2=C(C=CC=C2Cl)Cl)Cl)Cl",
"CC1=CC(=CC(=N1)Cl)C(=O)NC2=C(C=C(C=C2Cl)Cl)Cl",
"C1=C(C=C(C(=C1N)Cl)Cl)C... | [
0.03991945460438728,
0.0387125089764595,
0.038457900285720825,
0.037901561707258224,
0.037355855107307434,
0.037344057112932205,
0.03554800897836685,
0.03542855754494667,
0.035423316061496735,
0.0351640023291111,
0.03510623797774315,
0.03507041558623314,
0.033967286348342896,
0.03366731107... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,636 | test | O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1 | [M+FA]- | null | null | 392.93728 | 20 | null | null | 2 | 151 | 0.061706 | C1=CC(=C(C=C1C2=C(C(=C(N2CCO)Cl)Cl)C#N)Cl)Cl | 0.069919 | [
"C1=CC(=C(C=C1C2=C(C(=C(N2CCO)Cl)Cl)C#N)Cl)Cl",
"O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1",
"C1=C(C(=C(C=N1)Cl)CC(=O)CC2=C(C=NC=C2Cl)Cl)Cl",
"CC1=CC(=C(C=C1Cl)NC(=O)C2=CC(=NC=C2Cl)Cl)Cl",
"CC1=CC(=CC(=N1)Cl)C(=O)NC2=CC(=C(C=C2Cl)Cl)Cl",
"CC1=CC(=C(C=C1Cl)NC(=O)C2=CC(=NC(=C2)Cl)Cl)Cl",
"C1=CC=C(C(=C1)C2=C... | [
0.06991894543170929,
0.061705514788627625,
0.05673922970890999,
0.04726028814911842,
0.04563930258154869,
0.04409276694059372,
0.043987955898046494,
0.04274429753422737,
0.04251844063401222,
0.04170285910367966,
0.0398978516459465,
0.03920770063996315,
0.03918180614709854,
0.03916036710143... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,637 | test | O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1 | [M+FA]- | null | null | 392.93728 | 20 | null | null | 2 | 151 | 0.061718 | C1=CC(=C(C=C1C2=C(C(=C(N2CCO)Cl)Cl)C#N)Cl)Cl | 0.070708 | [
"C1=CC(=C(C=C1C2=C(C(=C(N2CCO)Cl)Cl)C#N)Cl)Cl",
"O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1",
"C1=C(C(=C(C=N1)Cl)CC(=O)CC2=C(C=NC=C2Cl)Cl)Cl",
"CC1=CC(=C(C=C1Cl)NC(=O)C2=CC(=NC=C2Cl)Cl)Cl",
"C1=CC=C(C(=C1)C2=CN(C=C2C#N)C(C(Cl)(Cl)Cl)O)Cl",
"CC1=CC(=CC(=N1)Cl)C(=O)NC2=CC(=C(C=C2Cl)Cl)Cl",
"C1=CC(=C(C(=C1CC2... | [
0.07070844620466232,
0.06171804293990135,
0.058254264295101166,
0.04631972312927246,
0.04601110890507698,
0.045013099908828735,
0.04374976456165314,
0.04289544001221657,
0.04214203357696533,
0.04058226943016052,
0.039536625146865845,
0.03930551931262016,
0.03880910575389862,
0.038272593170... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,638 | test | O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1 | [M+FA]- | null | null | 392.93728 | 60 | null | null | 2 | 151 | 0.065438 | C1=CC(=C(C=C1C2=C(C(=C(N2CCO)Cl)Cl)C#N)Cl)Cl | 0.066668 | [
"C1=CC(=C(C=C1C2=C(C(=C(N2CCO)Cl)Cl)C#N)Cl)Cl",
"O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1",
"CC1=CC(=C(C=C1Cl)NC(=O)C2=CC(=NC=C2Cl)Cl)Cl",
"CC1=CC(=C(C=C1Cl)NC(=O)C2=CC(=NC(=C2)Cl)Cl)Cl",
"CN(C1=CC(=CC(=C1)Cl)Cl)C(=O)C2=CC(=NC(=C2)Cl)Cl",
"CC1=CC(=CC(=N1)Cl)C(=O)NC2=CC(=C(C=C2Cl)Cl)Cl",
"CC1=CC(=NC(=C1NC... | [
0.06666810810565948,
0.06543771922588348,
0.05559736490249634,
0.05457456782460213,
0.05355262756347656,
0.05305958911776543,
0.05281431972980499,
0.05051129683852196,
0.049180179834365845,
0.04631107300519943,
0.04545979201793671,
0.04488614574074745,
0.042326971888542175,
0.0410141311585... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,639 | test | O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1 | [M+FA]- | null | null | 392.93728 | 15 | null | null | 3 | 151 | 0.06052 | C1=CC(=C(C=C1C2=C(C(=C(N2CCO)Cl)Cl)C#N)Cl)Cl | 0.071471 | [
"C1=CC(=C(C=C1C2=C(C(=C(N2CCO)Cl)Cl)C#N)Cl)Cl",
"C1=C(C(=C(C=N1)Cl)CC(=O)CC2=C(C=NC=C2Cl)Cl)Cl",
"O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1",
"C1=CC=C(C(=C1)C2=CN(C=C2C#N)C(C(Cl)(Cl)Cl)O)Cl",
"C1=CC(=C(C(=C1CC2=C(C=C(C=N2)Cl)Cl)Cl)C(=O)N)Cl",
"CC1=CC(=C(C=C1Cl)NC(=O)C2=CC(=NC=C2Cl)Cl)Cl",
"CC1=CC(=CC(=N1)... | [
0.07147114723920822,
0.06103941425681114,
0.06051987037062645,
0.049182020127773285,
0.04577452316880226,
0.04276595264673233,
0.04205054044723511,
0.03962734714150429,
0.03944655507802963,
0.0386187918484211,
0.03859174996614456,
0.03833862394094467,
0.03657545521855354,
0.035834226757287... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,640 | test | O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1 | [M+FA]- | null | null | 392.93728 | 20 | null | null | 2 | 151 | 0.064169 | C1=CC(=C(C=C1C2=C(C(=C(N2CCO)Cl)Cl)C#N)Cl)Cl | 0.071875 | [
"C1=CC(=C(C=C1C2=C(C(=C(N2CCO)Cl)Cl)C#N)Cl)Cl",
"O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1",
"C1=C(C(=C(C=N1)Cl)CC(=O)CC2=C(C=NC=C2Cl)Cl)Cl",
"CC1=CC(=C(C=C1Cl)NC(=O)C2=CC(=NC=C2Cl)Cl)Cl",
"CC1=CC(=CC(=N1)Cl)C(=O)NC2=CC(=C(C=C2Cl)Cl)Cl",
"C1=CC=C(C(=C1)C2=CN(C=C2C#N)C(C(Cl)(Cl)Cl)O)Cl",
"CC1=CC(=C(C=C1Cl)... | [
0.07187505811452866,
0.06416907906532288,
0.05955708026885986,
0.0485563687980175,
0.0474124439060688,
0.047019995748996735,
0.0454847477376461,
0.044966261833906174,
0.04414135217666626,
0.04358623921871185,
0.040882550179958344,
0.04086822271347046,
0.0407075397670269,
0.0405342616140842... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,641 | test | O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1 | [M+FA]- | null | null | 392.93728 | 60 | null | null | 2 | 151 | 0.06543 | C1=CC(=C(C=C1C2=C(C(=C(N2CCO)Cl)Cl)C#N)Cl)Cl | 0.066668 | [
"C1=CC(=C(C=C1C2=C(C(=C(N2CCO)Cl)Cl)C#N)Cl)Cl",
"O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1",
"CC1=CC(=C(C=C1Cl)NC(=O)C2=CC(=NC=C2Cl)Cl)Cl",
"CC1=CC(=C(C=C1Cl)NC(=O)C2=CC(=NC(=C2)Cl)Cl)Cl",
"CN(C1=CC(=CC(=C1)Cl)Cl)C(=O)C2=CC(=NC(=C2)Cl)Cl",
"CC1=CC(=CC(=N1)Cl)C(=O)NC2=CC(=C(C=C2Cl)Cl)Cl",
"CC1=CC(=NC(=C1NC... | [
0.06666834652423859,
0.06543009728193283,
0.05558810755610466,
0.05456456169486046,
0.0535416454076767,
0.05305054783821106,
0.05280296504497528,
0.050511594861745834,
0.04917096346616745,
0.04630095511674881,
0.04545232653617859,
0.04487767070531845,
0.04231340065598488,
0.041007969528436... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,642 | test | O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1 | [M+FA]- | null | null | 392.93728 | 15 | null | null | 3 | 151 | 0.060541 | C1=CC(=C(C=C1C2=C(C(=C(N2CCO)Cl)Cl)C#N)Cl)Cl | 0.071488 | [
"C1=CC(=C(C=C1C2=C(C(=C(N2CCO)Cl)Cl)C#N)Cl)Cl",
"C1=C(C(=C(C=N1)Cl)CC(=O)CC2=C(C=NC=C2Cl)Cl)Cl",
"O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1",
"C1=CC=C(C(=C1)C2=CN(C=C2C#N)C(C(Cl)(Cl)Cl)O)Cl",
"C1=CC(=C(C(=C1CC2=C(C=C(C=N2)Cl)Cl)Cl)C(=O)N)Cl",
"CC1=CC(=C(C=C1Cl)NC(=O)C2=CC(=NC=C2Cl)Cl)Cl",
"CC1=CC(=CC(=N1)... | [
0.07148808985948563,
0.061058469116687775,
0.06054093688726425,
0.04918994754552841,
0.04579128324985504,
0.042789675295352936,
0.042073410004377365,
0.03964567556977272,
0.03946830704808235,
0.0386437363922596,
0.038612838834524155,
0.038360752165317535,
0.03659934177994728,
0.03585541248... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,643 | test | O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1 | [M+FA]- | null | null | 392.93728 | 20 | null | null | 2 | 151 | 0.064179 | C1=CC(=C(C=C1C2=C(C(=C(N2CCO)Cl)Cl)C#N)Cl)Cl | 0.071746 | [
"C1=CC(=C(C=C1C2=C(C(=C(N2CCO)Cl)Cl)C#N)Cl)Cl",
"O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1",
"C1=C(C(=C(C=N1)Cl)CC(=O)CC2=C(C=NC=C2Cl)Cl)Cl",
"CC1=CC(=C(C=C1Cl)NC(=O)C2=CC(=NC=C2Cl)Cl)Cl",
"CC1=CC(=CC(=N1)Cl)C(=O)NC2=CC(=C(C=C2Cl)Cl)Cl",
"C1=CC=C(C(=C1)C2=CN(C=C2C#N)C(C(Cl)(Cl)Cl)O)Cl",
"CC1=CC(=C(C=C1Cl)... | [
0.0717463344335556,
0.06417936831712723,
0.0594167597591877,
0.04854690656065941,
0.047386977821588516,
0.04683031141757965,
0.045477982610464096,
0.04484373703598976,
0.04412610083818436,
0.043564341962337494,
0.04083629325032234,
0.04080568253993988,
0.040660545229911804,
0.0405761748552... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,644 | test | O=C(Nc1nc2c(Cl)cccc2s1)c1ccc[nH]c1=O | [M-H]- | null | null | 303.9953 | 20 | null | null | 1 | 314 | 0.11931 | O=C(Nc1nc2c(Cl)cccc2s1)c1ccc[nH]c1=O | 0.11931 | [
"O=C(Nc1nc2c(Cl)cccc2s1)c1ccc[nH]c1=O",
"C1=CC=C(C(=C1)C(C#N)C(=O)C(=O)NC2=NC=CS2)Cl",
"CC1=NN2C(=O)C(=CC3=CC=CC=C3Cl)SC2=NC1=O",
"C1=CC(=CC=C1C(C#N)C(=O)C(=O)NC2=NC=CS2)Cl",
"CC1=NN2C(=O)C(=CC3=CC=C(C=C3)Cl)SC2=NC1=O",
"C1=CC(=C(C=C1C=C(C#N)C(=O)NC2=NC=CS2)Cl)O",
"C1=CC=C(C=C1)C2=C(C(=O)NC(=N2)SC(=O)CC... | [
0.11931037902832031,
0.07658130675554276,
0.06914802640676498,
0.06887686252593994,
0.06866109371185303,
0.06812766194343567,
0.06511063128709793,
0.05755159258842468,
0.05532001703977585,
0.055244676768779755,
0.05148099735379219,
0.05142423138022423,
0.04747658595442772,
0.04342624172568... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,645 | test | O=C(Nc1nc2c(Cl)cccc2s1)c1ccc[nH]c1=O | [M-H]- | null | null | 303.9953 | 20 | null | null | 1 | 314 | 0.117059 | O=C(Nc1nc2c(Cl)cccc2s1)c1ccc[nH]c1=O | 0.117059 | [
"O=C(Nc1nc2c(Cl)cccc2s1)c1ccc[nH]c1=O",
"C1=CC=C(C(=C1)C(C#N)C(=O)C(=O)NC2=NC=CS2)Cl",
"CC1=NN2C(=O)C(=CC3=CC=C(C=C3)Cl)SC2=NC1=O",
"CC1=NN2C(=O)C(=CC3=CC=CC=C3Cl)SC2=NC1=O",
"C1=CC(=CC=C1C(C#N)C(=O)C(=O)NC2=NC=CS2)Cl",
"C1=CC(=C(C=C1C=C(C#N)C(=O)NC2=NC=CS2)Cl)O",
"C1=CC=C(C=C1)C2=C(C(=O)NC(=N2)SC(=O)CC... | [
0.11705870926380157,
0.07136078178882599,
0.06648433208465576,
0.06640829890966415,
0.06351862102746964,
0.06235766410827637,
0.06156383082270622,
0.05584109574556351,
0.0550045482814312,
0.05122111737728119,
0.05048830062150955,
0.046521373093128204,
0.044737786054611206,
0.04049139097332... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,646 | test | O=C(Nc1nc2c(Cl)cccc2s1)c1ccc[nH]c1=O | [M-H]- | null | null | 303.9953 | 45 | null | null | 1 | 314 | 0.124718 | O=C(Nc1nc2c(Cl)cccc2s1)c1ccc[nH]c1=O | 0.124718 | [
"O=C(Nc1nc2c(Cl)cccc2s1)c1ccc[nH]c1=O",
"C1=CC=C(C(=C1)C(C#N)C(=O)C(=O)NC2=NC=CS2)Cl",
"C1=CC(=CC=C1C(C#N)C(=O)C(=O)NC2=NC=CS2)Cl",
"C1=CC(=C(C=C1C=C(C#N)C(=O)NC2=NC=CS2)Cl)O",
"CC1=NN2C(=O)C(=CC3=CC=CC=C3Cl)SC2=NC1=O",
"CC1=NN2C(=O)C(=CC3=CC=C(C=C3)Cl)SC2=NC1=O",
"C1=CC=C(C=C1)C2=C(C(=O)NC(=N2)SC(=O)CC... | [
0.12471798807382584,
0.0787755623459816,
0.07231409847736359,
0.07081872224807739,
0.06937575340270996,
0.06771993637084961,
0.06552132219076157,
0.05651984363794327,
0.053956545889377594,
0.05322562903165817,
0.049399420619010925,
0.049043700098991394,
0.04770801588892937,
0.0467505380511... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
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