sample_idx int64 503k 560k | fold stringclasses 1
value | smiles stringlengths 11 317 | adduct stringclasses 11
values | precursor_type null | ionmode null | precursor_mz float64 115 1.47k | collision_energy float64 15 75 | instrument_type null | spectrum_id null | rank int64 1 31.5k | n_candidates int64 2 31.5k | gt_score float64 -0.36 0.72 | top1_smiles stringlengths 8 317 | top1_score float64 -0.31 0.74 | top_candidates listlengths 2 50 | top_scores listlengths 2 50 | method stringclasses 4
values | display_name stringclasses 4
values | score_semantics stringclasses 1
value | zero_spectrum_embedding int64 0 0 ⌀ | tie_break_rule stringclasses 1
value | n_top_score_ties int64 1 3 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
503,147 | test | NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1 | [M+FA]- | null | null | 346.06492 | 20 | null | null | 4 | 450 | 0.058583 | CN1C(=S)C2(N(C(=O)N(C(=O)N2C)C)C)N(C1=S)C | 0.07423 | [
"CN1C(=S)C2(N(C(=O)N(C(=O)N2C)C)C)N(C1=S)C",
"CS(=O)(=O)N1CCN(CC1)C2=NC=CN=C2C(=S)N",
"CS(=O)(=O)N1CCN(CC1)C2=C(C=CN=N2)C(=S)N",
"NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1",
"CNC1=NC(=C2C=CSC2=N1)NCCCS(=O)(=O)N",
"CS(=O)(=O)C1CSCCN1C2=NC=CN=C2C(=N)N",
"CSCCNS(=O)(=O)C1=C(N=C2N1C=CC=C2)NN",
"CC1=CC2=C(N=C(N=C2... | [
0.07423019409179688,
0.06170341745018959,
0.05874167010188103,
0.0585830882191658,
0.05624587833881378,
0.050607938319444656,
0.050552207976579666,
0.049931734800338745,
0.04979363828897476,
0.04795865714550018,
0.04779192432761192,
0.04652892053127289,
0.0464310348033905,
0.04635354876518... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,148 | test | NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1 | [M+FA]- | null | null | 346.06492 | 60 | null | null | 5 | 450 | 0.06116 | CN1C(=S)C2(N(C(=O)N(C(=O)N2C)C)C)N(C1=S)C | 0.077716 | [
"CN1C(=S)C2(N(C(=O)N(C(=O)N2C)C)C)N(C1=S)C",
"CNC1=NC(=C2C=CSC2=N1)NCCCS(=O)(=O)N",
"CSCCNS(=O)(=O)C1=C(N=C2N1C=CC=C2)NN",
"CS(=O)(=O)N1CCN(CC1)C2=NC=CN=C2C(=S)N",
"NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1",
"CC1=CC2=C(N=C(N=C2S1)N)NCCCS(=O)(=O)N",
"CCCNCC1=C(NN=C1)S(=O)(=O)NC2=NC=CS2",
"CCNCC1=CC=C(S1)S(=O)... | [
0.07771628350019455,
0.0688045471906662,
0.06175188720226288,
0.06173205375671387,
0.06116028502583504,
0.06086670607328415,
0.060773566365242004,
0.05966086685657501,
0.058248016983270645,
0.05821830779314041,
0.057439543306827545,
0.0573573000729084,
0.05587083101272583,
0.05499590933322... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,149 | test | NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1 | [M+FA]- | null | null | 346.06492 | 15 | null | null | 152 | 450 | -0.021185 | CC(=O)NC(=O)CCSCC1=CSC(=N1)N=C(N)N | 0.012919 | [
"CC(=O)NC(=O)CCSCC1=CSC(=N1)N=C(N)N",
"CSCCN(C(=O)C#N)NN(CCSC)C(=O)C#N",
"CC(C)NC(=S)NNC(=O)C1=CC(=O)NC(=N1)SC",
"CCNC(=S)NC1=CC=C(S1)NNC(=O)C(=O)NC",
"CNC(=S)NNC(=O)C1=CSC(=N1)N2CCOCC2",
"CCCNC(=S)NNC(=O)CC1=CC(=O)NC(=S)N1",
"CCSC1=C(C(=C(N1)NC(=S)NC)C(=O)N)C(=O)N",
"CC1=C(SC(=N1)N)S(=O)(=O)NC(C)CN2C... | [
0.012918755412101746,
0.011981089599430561,
0.008831041865050793,
0.008323750458657742,
0.004331009462475777,
0.001912588020786643,
-0.0032698828727006912,
-0.005366917233914137,
-0.005624301731586456,
-0.006808414123952389,
-0.006849916186183691,
-0.007417695596814156,
-0.007940216921269894... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,150 | test | NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1 | [M+FA]- | null | null | 346.06492 | 20 | null | null | 3 | 450 | 0.057869 | CN1C(=S)C2(N(C(=O)N(C(=O)N2C)C)C)N(C1=S)C | 0.069363 | [
"CN1C(=S)C2(N(C(=O)N(C(=O)N2C)C)C)N(C1=S)C",
"CS(=O)(=O)N1CCN(CC1)C2=NC=CN=C2C(=S)N",
"NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1",
"CS(=O)(=O)N1CCN(CC1)C2=C(C=CN=N2)C(=S)N",
"CS(=O)(=O)C1CSCCN1C2=NC=CN=C2C(=N)N",
"CCS(=O)(=O)N1CCC(CC1)C2=NN3C=NN=C3S2",
"CS(=O)(=O)N1CCN(CC1)C2=NC=C(N=C2)C(=S)N",
"CS(=O)(=O)N1C... | [
0.0693632960319519,
0.06045939028263092,
0.057868629693984985,
0.05781484395265579,
0.05037732422351837,
0.049907099455595016,
0.04529643803834915,
0.04398505389690399,
0.04247419908642769,
0.04212982580065727,
0.04191102460026741,
0.04042644053697586,
0.04022914916276932,
0.03974770009517... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,151 | test | NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1 | [M+H]+ | null | null | 302.07399 | 20 | null | null | 8 | 450 | 0.104676 | CSCCNS(=O)(=O)C1=C(N=C2N1C=CC=C2)NN | 0.113032 | [
"CSCCNS(=O)(=O)C1=C(N=C2N1C=CC=C2)NN",
"CCCNCC1=C(NN=C1)S(=O)(=O)NC2=NC=CS2",
"CN1C(=S)C2(N(C(=O)N(C(=O)N2C)C)C)N(C1=S)C",
"CCNCC1=C(C=CS1)S(=O)(=O)NCC2=NC=NN2",
"CCNCC1=C(NN=C1)S(=O)(=O)NCC2=NC=CS2",
"CCNCC1=CC=C(S1)S(=O)(=O)NCC2=NC=NN2",
"CNC1=NC(=C2C=CSC2=N1)NCCCS(=O)(=O)N",
"NC(=O)C1CCN(C(=O)CSc2n... | [
0.11303241550922394,
0.11255723237991333,
0.1067538931965828,
0.10665454715490341,
0.1059408038854599,
0.10569659620523453,
0.10492020100355148,
0.10467632859945297,
0.10122860968112946,
0.10095680505037308,
0.100899338722229,
0.10037757456302643,
0.1003413125872612,
0.10028280317783356,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,152 | test | NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1 | [M+H]+ | null | null | 302.07399 | 20 | null | null | 10 | 450 | 0.122517 | CCCNCC1=C(NN=C1)S(=O)(=O)NC2=NC=CS2 | 0.137416 | [
"CCCNCC1=C(NN=C1)S(=O)(=O)NC2=NC=CS2",
"CCNCC1=C(C=CS1)S(=O)(=O)NCC2=NC=NN2",
"CSCCNS(=O)(=O)C1=C(N=C2N1C=CC=C2)NN",
"CCNCC1=C(NN=C1)S(=O)(=O)NCC2=NC=CS2",
"CCNCC1=CC=C(S1)S(=O)(=O)NCC2=NC=NN2",
"CCNCC1=CSC(=C1)S(=O)(=O)NCC2=NC=NN2",
"CNCCCN1C=C(C=N1)S(=O)(=O)NC2=NC=CS2",
"CCNCCN1C=C(C=N1)S(=O)(=O)NC2... | [
0.1374160349369049,
0.1311960518360138,
0.12982720136642456,
0.12872321903705597,
0.12729427218437195,
0.1257358342409134,
0.12382996082305908,
0.12292732298374176,
0.12272132188081741,
0.12251706421375275,
0.12211737036705017,
0.1220117062330246,
0.12192090600728989,
0.12066220492124557,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,153 | test | NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1 | [M+H]+ | null | null | 302.07399 | 60 | null | null | 15 | 450 | 0.128616 | C1=CSC(=C1S(=O)(=O)NCCCC2=NC=NN2)CN | 0.135629 | [
"C1=CSC(=C1S(=O)(=O)NCCCC2=NC=NN2)CN",
"CCNCC1=CC=C(S1)S(=O)(=O)NCC2=NC=NN2",
"CCCNCC1=C(NN=C1)S(=O)(=O)NC2=NC=CS2",
"CCNCC1=C(C=CS1)S(=O)(=O)NCC2=NC=NN2",
"C1=CSC(=C1S(=O)(=O)NCCCN2C=CN=N2)CN",
"CC1=CSC(=C1S(=O)(=O)NCC2=NC=NN2)CNC",
"C1=C(SC=C1S(=O)(=O)NCCCC2=NC=NN2)CN",
"CC1=CSC(=C1S(=O)(=O)NCCN2C=C... | [
0.13562852144241333,
0.13404659926891327,
0.1339987963438034,
0.1337316334247589,
0.13227581977844238,
0.1321982443332672,
0.1318429559469223,
0.13162389397621155,
0.13064229488372803,
0.13058099150657654,
0.13058000802993774,
0.13015252351760864,
0.1301373839378357,
0.1297995150089264,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,154 | test | NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1 | [M+H]+ | null | null | 302.07399 | 15 | null | null | 10 | 450 | 0.098079 | CCCNCC1=C(NN=C1)S(=O)(=O)NC2=NC=CS2 | 0.112668 | [
"CCCNCC1=C(NN=C1)S(=O)(=O)NC2=NC=CS2",
"CSCCN(C(=O)C#N)NN(CCSC)C(=O)C#N",
"CSCCNS(=O)(=O)C1=C(N=C2N1C=CC=C2)NN",
"CCNCC1=C(C=CS1)S(=O)(=O)NCC2=NC=NN2",
"CCNCC1=CSC(=C1)S(=O)(=O)NCC2=NC=NN2",
"CCNCC1=C(NN=C1)S(=O)(=O)NCC2=NC=CS2",
"CNCCCN1C=C(C=N1)S(=O)(=O)NC2=NC=CS2",
"CCNCCN1C=C(C=N1)S(=O)(=O)NC2=NC=... | [
0.11266849935054779,
0.1113453209400177,
0.10180579125881195,
0.10144390165805817,
0.09961894899606705,
0.09958996623754501,
0.09955786168575287,
0.09888599812984467,
0.09822838753461838,
0.09807854890823364,
0.09653763473033905,
0.09593543410301208,
0.09532500058412552,
0.0953105837106704... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,155 | test | NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1 | [M+H]+ | null | null | 302.07399 | 20 | null | null | 9 | 450 | 0.10114 | CCCNCC1=C(NN=C1)S(=O)(=O)NC2=NC=CS2 | 0.116861 | [
"CCCNCC1=C(NN=C1)S(=O)(=O)NC2=NC=CS2",
"CSCCN(C(=O)C#N)NN(CCSC)C(=O)C#N",
"CSCCNS(=O)(=O)C1=C(N=C2N1C=CC=C2)NN",
"CCNCC1=C(C=CS1)S(=O)(=O)NCC2=NC=NN2",
"CNCCCN1C=C(C=N1)S(=O)(=O)NC2=NC=CS2",
"CCNCCN1C=C(C=N1)S(=O)(=O)NC2=NC=CS2",
"CCNCC1=CSC(=C1)S(=O)(=O)NCC2=NC=NN2",
"CCNCC1=C(NN=C1)S(=O)(=O)NCC2=NC=... | [
0.11686067283153534,
0.1080278754234314,
0.10543859750032425,
0.10486535727977753,
0.10429741442203522,
0.10357478260993958,
0.10307200253009796,
0.10247542709112167,
0.1011396273970604,
0.1011085957288742,
0.10110419243574142,
0.10038591921329498,
0.09785767644643784,
0.09773451834917068,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,156 | test | CC(C)(C)Cc1c(CC(=O)O)[nH]nc1 | [M-H]- | null | null | 195.1139 | 20 | null | null | 6,436 | 9,152 | 0.040223 | CCOC(=O)NN=C(C1CC1)C2CC2 | 0.113122 | [
"CCOC(=O)NN=C(C1CC1)C2CC2",
"C1CCOC(C1)OCCN2C=CN=C2",
"C1CN2CCC1C3(C2)CCNC(=O)O3",
"CC1=C(C(=NO1)C)CCNC2COC2",
"CC(=O)NN1C(=O)CC12CCCCC2",
"CC1=NNC(=O)C(C12CCCCC2)O",
"C1CC1OC(=O)N2C3CCC2CNC3",
"C1CC(C1)N2C(=O)OCC23CCNC3",
"CCOC1=NOC2=C1CCN(CC2)C",
"CC1=NN(C=C1)CC(C2CCOC2)O",
"CC1=CC=NN1CC(C2CCO... | [
0.11312155425548553,
0.11162295937538147,
0.11015738546848297,
0.10982480645179749,
0.10794226080179214,
0.10785186290740967,
0.1073228120803833,
0.10618560016155243,
0.10562597960233688,
0.10556013882160187,
0.10488417744636536,
0.10477655380964279,
0.10360564291477203,
0.1033291593194007... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,157 | test | CC(C)(C)Cc1c(CC(=O)O)[nH]nc1 | [M-H]- | null | null | 195.1139 | 20 | null | null | 6,589 | 9,152 | 0.028236 | CCOC(=O)NN=C(C1CC1)C2CC2 | 0.104264 | [
"CCOC(=O)NN=C(C1CC1)C2CC2",
"C1CN2CCC1C3(C2)CCNC(=O)O3",
"CC1=NNC(=O)C(C12CCCCC2)O",
"C1CCOC(C1)OCCN2C=CN=C2",
"C1CC1OC(=O)N2C3CCC2CNC3",
"CC1=NN(C=C1)CC(C2CCOC2)O",
"CCOC1=NOC2=C1CCN(CC2)C",
"C1CC(C1)N2C(=O)OCC23CCNC3",
"CC1=CC=NN1CC(C2CCOC2)O",
"CC(=O)NN1C(=O)CC12CCCCC2",
"CC1=C(C(=NO1)C)CCNC2... | [
0.10426381230354309,
0.10086885839700699,
0.09977975487709045,
0.09894904494285583,
0.09891512989997864,
0.09743884205818176,
0.09702003002166748,
0.09598763287067413,
0.09596164524555206,
0.09561480581760406,
0.09546677768230438,
0.09459293633699417,
0.09316457062959671,
0.093072921037673... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,158 | test | CC(C)(C)Cc1c(CC(=O)O)[nH]nc1 | [M-H]- | null | null | 195.1139 | 60 | null | null | 3,284 | 9,152 | 0.103764 | CC(=O)NN1C(=O)CC12CCCCC2 | 0.151885 | [
"CC(=O)NN1C(=O)CC12CCCCC2",
"CC1=C(C(=NO1)C)CCNC2COC2",
"CC(=O)ON=CCC1=CCCN(C1)C",
"CN1C(=O)NC(=O)CC12CCCCC2",
"CC1=CC=C(O1)CNCCNC(=O)C",
"CNC1COCCN(C1=O)C2CC=C2",
"CCCC1=CC(=NN1C)C(=O)OCC",
"CC1=CC(=NO1)CCN2CCOCC2",
"CN(C)N1C(=O)C2CCCCC2C1=O",
"CC1=CC(=NO1)CNC2CCOCC2",
"C=CCN1CC2(CCCNC2)OC1=O",... | [
0.15188515186309814,
0.15001626312732697,
0.14966370165348053,
0.14825153350830078,
0.1482306271791458,
0.14779677987098694,
0.14776208996772766,
0.14677277207374573,
0.1467602401971817,
0.14651915431022644,
0.14629219472408295,
0.14605984091758728,
0.1457328498363495,
0.14544004201889038,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,159 | test | CC(C)(C)Cc1c(CC(=O)O)[nH]nc1 | [M-H]- | null | null | 195.1139 | 15 | null | null | 6,580 | 9,152 | 0.025327 | CCOC(=O)NN=C(C1CC1)C2CC2 | 0.101149 | [
"CCOC(=O)NN=C(C1CC1)C2CC2",
"C1CN2CCC1C3(C2)CCNC(=O)O3",
"CC1=NNC(=O)C(C12CCCCC2)O",
"C1CC1OC(=O)N2C3CCC2CNC3",
"C1CCOC(C1)OCCN2C=CN=C2",
"CC1=NN(C=C1)CC(C2CCOC2)O",
"CCOC1=NOC2=C1CCN(CC2)C",
"CC1=CC=NN1CC(C2CCOC2)O",
"C1CC(C1)N2C(=O)OCC23CCNC3",
"CC(=O)NN1C(=O)CC12CCCCC2",
"CC1=C(C(=NO1)C)CCNC2... | [
0.10114917159080505,
0.09705153107643127,
0.09686434268951416,
0.09526124596595764,
0.09461405128240585,
0.09423969686031342,
0.09375510364770889,
0.09261369705200195,
0.09200502187013626,
0.09169715642929077,
0.09101270139217377,
0.09050257503986359,
0.09048385173082352,
0.090163752436637... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,160 | test | CC(C)(C)Cc1c(CC(=O)O)[nH]nc1 | [M-H]- | null | null | 195.1139 | 20 | null | null | 5,901 | 9,152 | 0.035139 | CCOC(=O)NN=C(C1CC1)C2CC2 | 0.107572 | [
"CCOC(=O)NN=C(C1CC1)C2CC2",
"CC1=NNC(=O)C(C12CCCCC2)O",
"C1CN2CCC1C3(C2)CCNC(=O)O3",
"CC(=O)NN1C(=O)CC12CCCCC2",
"C1CC1OC(=O)N2C3CCC2CNC3",
"C1CCOC(C1)OCCN2C=CN=C2",
"CON=C1C(=O)NCCC12CCCC2",
"CCOC1=NOC2=C1CCN(CC2)C",
"C1CC(C1)N2C(=O)OCC23CCNC3",
"CC1=NN(C=C1)CC(C2CCOC2)O",
"CC1(CCCCC12C(=O)N=C(... | [
0.10757219791412354,
0.10235905647277832,
0.09953518211841583,
0.09890162944793701,
0.09837911278009415,
0.097190260887146,
0.09669335186481476,
0.09655483067035675,
0.09542908519506454,
0.09497326612472534,
0.09473785758018494,
0.09464862197637558,
0.09365443885326385,
0.09324584901332855... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,161 | test | Cc1nn(C(C)C)c(C)c1CC(=O)O | [M+H]+ | null | null | 197.12845 | 20 | null | null | 3,126 | 9,152 | 0.026131 | CC=CC(=O)NC(=C(C)NC(=O)C)C | 0.100333 | [
"CC=CC(=O)NC(=C(C)NC(=O)C)C",
"CC(=C(C(=O)C)NC(=C)NC(=O)C)C",
"CC(C)C(=N)C(=O)C(=O)C(=N)C(C)C",
"CC(=NN(C)C=C(C(=O)C)C(=O)C)C",
"C1CC2(C3CC3C1(CC2C(=O)O)N)N",
"CC(=C(C(=C(C)C)C(=O)N)C(=O)N)C",
"CC(=O)N(CCN(C=C)C(=O)C)C=C",
"CC=CC(=N)C(=O)NC(C)(C)C(=O)C",
"CC(C)C(=O)C(=C(CC(=O)C)N)C=N",
"CCN(C)C(=O... | [
0.1003328263759613,
0.09877683967351913,
0.09774182736873627,
0.09478767216205597,
0.09468593448400497,
0.09410108625888824,
0.09126000851392746,
0.0909731537103653,
0.09054909646511078,
0.08975400030612946,
0.08829806745052338,
0.08714655041694641,
0.08702762424945831,
0.08688265085220337... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,162 | test | Cc1nn(C(C)C)c(C)c1CC(=O)O | [M+H]+ | null | null | 197.12845 | 20 | null | null | 3,354 | 9,152 | 0.049918 | CC(=NN(C)C=C(C(=O)C)C(=O)C)C | 0.105236 | [
"CC(=NN(C)C=C(C(=O)C)C(=O)C)C",
"CC=CC(=O)NC(=C(C)NC(=O)C)C",
"CC(=CC(=O)NNC(=O)C=C(C)C)C",
"CC1=C(C(=NO1)C)C(C)NC2COC2",
"CCN(C)C(=O)N(C1C2C1C2)C(=O)C",
"CCOC(=O)C(=NC=CC=C(C)N)C",
"CC1=NNC(=O)C(C12CCCCC2)O",
"C1CN(OC1)C(=O)C2CC3CCC2N3",
"C1CC2(C1)CC(=O)N(O2)C3CCNC3",
"C1CN2CCC1C3(C2)CCNC(=O)O3",... | [
0.10523601621389389,
0.10456415265798569,
0.10426640510559082,
0.1038324385881424,
0.10315930843353271,
0.10193329304456711,
0.1013602688908577,
0.1009039580821991,
0.1008283793926239,
0.09979110211133957,
0.09965392202138901,
0.09886994957923889,
0.09871885180473328,
0.09871549159288406,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,163 | test | Cc1nn(C(C)C)c(C)c1CC(=O)O | [M+H]+ | null | null | 197.12845 | 60 | null | null | 3,161 | 9,152 | 0.06477 | CC=CC(=O)NC(=C(C)NC(=O)C)C | 0.12761 | [
"CC=CC(=O)NC(=C(C)NC(=O)C)C",
"CC(=NN(C)C=C(C(=O)C)C(=O)C)C",
"CC(=O)N(CCN(C=C)C(=O)C)C=C",
"CC(=CC(=O)NNC(=O)C=C(C)C)C",
"CC(C)CC1CC12C(=O)N(C(=O)N2)C",
"CC(=C(C(=C(C)C)C(=O)N)C(=O)N)C",
"CCCCC1C(=O)N(C(=O)N1)C2CC2",
"CC1=C(C(=NO1)C)C(C)NC2COC2",
"CCN(C)C(=O)N(C1C2C1C2)C(=O)C",
"CC1CCCCC2(C1)C(=O... | [
0.1276097148656845,
0.1220020055770874,
0.1207633763551712,
0.11876555532217026,
0.11863744258880615,
0.11798439919948578,
0.11790117621421814,
0.11777429282665253,
0.11740182340145111,
0.1172863319516182,
0.11589213460683823,
0.11581007391214371,
0.11549979448318481,
0.1153164803981781,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,164 | test | Cc1nn(C(C)C)c(C)c1CC(=O)O | [M+H]+ | null | null | 197.12845 | 30 | null | null | 3,334 | 9,152 | 0.06027 | CC1=C(C(=NO1)C)CCNC2COC2 | 0.113054 | [
"CC1=C(C(=NO1)C)CCNC2COC2",
"CC1=C(C(=NO1)C)C(C)NC2COC2",
"CC(=CC(=O)NNC(=O)C=C(C)C)C",
"CCCN1CCC2=C(C1)C(=NO2)OC",
"CC1=NNC(=O)C(C12CCCCC2)O",
"CC(=NN(C)C=C(C(=O)C)C(=O)C)C",
"CC1(CCCCC12C(=O)N=C(O2)N)C",
"CC=CC(=O)NC(=C(C)NC(=O)C)C",
"CCOC(=O)C(=NC=CC=C(C)N)C",
"C1CCOC(C1)OCCN2C=CN=C2",
"CCOC(... | [
0.11305350065231323,
0.1123347133398056,
0.10962698608636856,
0.10914655029773712,
0.1083974689245224,
0.10797564685344696,
0.10733010619878769,
0.10697917640209198,
0.10654731094837189,
0.1055024266242981,
0.10533531755208969,
0.10504495352506638,
0.10491064935922623,
0.10466491430997849,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,165 | test | Cc1nn(C(C)C)c(C)c1CC(=O)O | [M+H]+ | null | null | 197.12845 | 20 | null | null | 3,295 | 9,152 | 0.034335 | CCOC(=O)C(=NC=CC=C(C)N)C | 0.089731 | [
"CCOC(=O)C(=NC=CC=C(C)N)C",
"CC(=CC(=O)NNC(=O)C=C(C)C)C",
"CCN(C)C(=O)N(C1C2C1C2)C(=O)C",
"CC(=NN(C)C=C(C(=O)C)C(=O)C)C",
"CC1=NNC(=O)C(C12CCCCC2)O",
"CCOC(=O)NN=C(C1CC1)C2CC2",
"CC=CC(=O)NC(=C(C)NC(=O)C)C",
"C1CCC(CC1)C(=O)ON2CCN=C2",
"CN1C(=O)OCC12CC3CCC(C2)N3",
"CCCCC1CC12C(=O)N(C(=O)N2)C",
"... | [
0.08973057568073273,
0.08898451924324036,
0.08840828388929367,
0.08804735541343689,
0.0853668823838234,
0.08517031371593475,
0.08455022424459457,
0.0833597257733345,
0.083176389336586,
0.08316123485565186,
0.0831473171710968,
0.08091239631175995,
0.08045648038387299,
0.08022650331258774,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,166 | test | Cc1nn(C(C)C)c(C)c1CC(=O)O | [M+H]+ | null | null | 197.12845 | 60 | null | null | 3,121 | 9,152 | 0.064851 | CC=CC(=O)NC(=C(C)NC(=O)C)C | 0.12818 | [
"CC=CC(=O)NC(=C(C)NC(=O)C)C",
"CC(=NN(C)C=C(C(=O)C)C(=O)C)C",
"CC(=O)N(CCN(C=C)C(=O)C)C=C",
"CC(=CC(=O)NNC(=O)C=C(C)C)C",
"CC(=C(C(=C(C)C)C(=O)N)C(=O)N)C",
"CC(C)CC1CC12C(=O)N(C(=O)N2)C",
"CCCCC1C(=O)N(C(=O)N1)C2CC2",
"CC1CCCCC2(C1)C(=O)NC(=O)N2",
"CCN(C)C(=O)N(C1C2C1C2)C(=O)C",
"CC1=C(C(=NO1)C)C(... | [
0.1281799077987671,
0.12217815965414047,
0.12122771143913269,
0.1190282553434372,
0.11829110234975815,
0.11808722466230392,
0.11735811829566956,
0.11678647994995117,
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0.11640606820583344,
0.11619682610034943,
0.1159033477306366,
0.11554555594921112,
0.11516840755939484,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,167 | test | Cc1nn(C(C)C)c(C)c1CC(=O)O | [M+H]+ | null | null | 197.12845 | 30 | null | null | 3,222 | 9,152 | 0.060616 | CC(=CC(=O)NNC(=O)C=C(C)C)C | 0.110678 | [
"CC(=CC(=O)NNC(=O)C=C(C)C)C",
"CC1=C(C(=NO1)C)CCNC2COC2",
"CC1=C(C(=NO1)C)C(C)NC2COC2",
"CC(=NN(C)C=C(C(=O)C)C(=O)C)C",
"CC=CC(=O)NC(=C(C)NC(=O)C)C",
"CCOC(=O)C(=NC=CC=C(C)N)C",
"CC1=NNC(=O)C(C12CCCCC2)O",
"CCCN1CCC2=C(C1)C(=NO2)OC",
"CC1(CCCCC12C(=O)N=C(O2)N)C",
"CCOC(=O)NN=C(C1CC1)C2CC2",
"CCN... | [
0.11067842692136765,
0.11066492646932602,
0.11035114526748657,
0.10911224782466888,
0.1089257001876831,
0.10780824720859528,
0.10756759345531464,
0.10749910771846771,
0.10628793388605118,
0.10454361140727997,
0.10441843420267105,
0.10336936265230179,
0.1030123233795166,
0.10296562314033508... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,168 | test | Cc1nn(C(C)C)c(C)c1CC(=O)O | [M+H]+ | null | null | 197.12845 | 20 | null | null | 3,128 | 9,152 | 0.034973 | CCOC(=O)C(=NC=CC=C(C)N)C | 0.091563 | [
"CCOC(=O)C(=NC=CC=C(C)N)C",
"CC(=CC(=O)NNC(=O)C=C(C)C)C",
"CC(=NN(C)C=C(C(=O)C)C(=O)C)C",
"CCN(C)C(=O)N(C1C2C1C2)C(=O)C",
"CC=CC(=O)NC(=C(C)NC(=O)C)C",
"CC1=NNC(=O)C(C12CCCCC2)O",
"CCOC(=O)NN=C(C1CC1)C2CC2",
"CCCCC1CC12C(=O)N(C(=O)N2)C",
"CC(=C)C(=O)NCN(C)C(=O)C(=C)C",
"C1CCC(CC1)C(=O)ON2CCN=C2",
... | [
0.09156312793493271,
0.09040729701519012,
0.08966989815235138,
0.08805552124977112,
0.0869082435965538,
0.08493617922067642,
0.0845538079738617,
0.08364194631576538,
0.08222468197345734,
0.08208231627941132,
0.0817868709564209,
0.08152884244918823,
0.08146309852600098,
0.08001478016376495,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,169 | test | CCc1c(C(=O)O)cnn1C(C)(C)C | [M+H]+ | null | null | 197.12845 | 20 | null | null | 6,528 | 9,152 | 0.053659 | CC1=CC(=NO1)CNCC2CCCO2 | 0.163156 | [
"CC1=CC(=NO1)CNCC2CCCO2",
"CC1=NOC(=C1)COC2CCNCC2",
"CC1=CC(=NO1)COC2CCNCC2",
"CC1=CC(=NO1)CNC2CCCOC2",
"CC1=CC(=NO1)CC2CCNCC2O",
"CC1=CC(=NO1)CNCC2CCOC2",
"CC1CCNCC1OCC2=CC=NO2",
"CC1=CC(=NO1)CCN2CCOCC2",
"CC1=CC(=NO1)CNC2CCOCC2",
"CC1=NOC(=C1)CNCC2CCCO2",
"COC1NCC(O1)CN2CC(=C)C=C2",
"CC1=NC(... | [
0.1631561666727066,
0.16236042976379395,
0.16105026006698608,
0.15575549006462097,
0.15480628609657288,
0.15248720347881317,
0.15231183171272278,
0.15181878209114075,
0.15177926421165466,
0.15160931646823883,
0.15113656222820282,
0.15113309025764465,
0.15081188082695007,
0.1504660546779632... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,170 | test | CCc1c(C(=O)O)cnn1C(C)(C)C | [M+H]+ | null | null | 197.12845 | 20 | null | null | 5,968 | 9,152 | 0.039275 | CC1=NOC(=C1)COC2CCNCC2 | 0.151934 | [
"CC1=NOC(=C1)COC2CCNCC2",
"CC1=CC(=NO1)CNCC2CCCO2",
"CC1=CC(=NO1)COC2CCNCC2",
"COC1NCC(O1)CN2CC(=C)C=C2",
"CC1=NC(=CO1)CC2CCOCC2N",
"COC1=CC=C(O1)CN2CCNCC2",
"CC1=NOC(=C1)CNCC2CCCO2",
"CC1=NC(=CO1)CC2COCCC2N",
"CC1CCNCC1OCC2=CC=NO2",
"CC1=CC(=NO1)CNC2CCCOC2",
"CC1=CC(=NO1)CC2CCNCC2O",
"CC1=NC(... | [
0.15193408727645874,
0.14858846366405487,
0.14816057682037354,
0.1467045694589615,
0.14424863457679749,
0.14302480220794678,
0.14239099621772766,
0.14223232865333557,
0.14141219854354858,
0.14071542024612427,
0.14060094952583313,
0.14002293348312378,
0.13957002758979797,
0.1393322646617889... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,171 | test | CCc1c(C(=O)O)cnn1C(C)(C)C | [M+H]+ | null | null | 197.12845 | 15 | null | null | 3,749 | 9,152 | 0.07101 | CC1=CC(=NO1)CNCC2CCCO2 | 0.136726 | [
"CC1=CC(=NO1)CNCC2CCCO2",
"CC1=CC(=NO1)CNC2CCOCC2",
"COC1NCC(O1)CN2CC(=C)C=C2",
"CC1=NOC(=C1)CNCC2CCCO2",
"CC1=NOC(=C1)CNC2CCOCC2",
"CNC1COC2(O1)CCC(CC2)C#N",
"C1CC=C(C(C1)N=O)N2CCOCC2",
"C=CCN1CC2(CCCNC2)OC1=O",
"CC1=NOC(=C1)COC2CCNCC2",
"CC1=CC(=NO1)CNCC2CCOC2",
"CC1=NOC(=C1)CNC2CCCOC2",
"CC... | [
0.1367264837026596,
0.13550972938537598,
0.1352941393852234,
0.1348971426486969,
0.13488852977752686,
0.13323047757148743,
0.13311809301376343,
0.13287989795207977,
0.1324012577533722,
0.13213205337524414,
0.13187450170516968,
0.13170254230499268,
0.13060323894023895,
0.1302381008863449,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,172 | test | CCc1c(C(=O)O)cnn1C(C)(C)C | [M+H]+ | null | null | 197.12845 | 60 | null | null | 6,128 | 9,152 | 0.000553 | C1CC1C(COC2CCOC2)(C#N)N | 0.097881 | [
"C1CC1C(COC2CCOC2)(C#N)N",
"CC1C(CCO1)(C#N)N2CCOCC2",
"C1CC(COC1)(C#N)N2CCOCC2",
"C1CCC2=CC(=O)C=C(N2CC1)N.O",
"C=CCC1C2CCC(N2C(=O)O)CN1",
"C1CC(OC1)C(C#N)N2CCOCC2",
"C1CCC2(C1)CC(C(C2)N=N)C(=O)O",
"C1CCC(CC1)N2C(CC(O2)O)C#N",
"C1COC(=C1)C(=O)CN2CCNCC2",
"C1CC(C(C1)N2CC(C(C2)O)O)C#N",
"CCCN1C(=O... | [
0.09788119047880173,
0.09446877241134644,
0.0911889523267746,
0.08810058236122131,
0.0874314233660698,
0.08707433193922043,
0.0866447389125824,
0.08586941659450531,
0.08479584008455276,
0.08455188572406769,
0.08337301015853882,
0.08276227116584778,
0.0821307972073555,
0.08193020522594452,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,173 | test | CCc1c(C(=O)O)cnn1C(C)(C)C | [M+H]+ | null | null | 197.12845 | 30 | null | null | 3,609 | 9,152 | 0.061195 | CC1=C(C(=NO1)C)CCNC2COC2 | 0.117077 | [
"CC1=C(C(=NO1)C)CCNC2COC2",
"CC1=C(C(=NO1)C)C(C)NC2COC2",
"CCCN1CCC2=C(C1)C(=NO2)OC",
"CC1=C(C(=NO1)C)CNC2CCOC2",
"C1CCOC(C1)OCCN2C=CN=C2",
"CC(=CC(=O)NNC(=O)C=C(C)C)C",
"CC1(CCCCC12C(=O)N=C(O2)N)C",
"CC1=NNC(=O)C(C12CCCCC2)O",
"CCOC(=O)NN=C(C1CC1)C2CC2",
"CN(C)N1C(=O)C2CCCCC2C1=O",
"CC(C1=NCCO1... | [
0.1170770600438118,
0.11232385039329529,
0.11008745431900024,
0.10879039019346237,
0.10869395732879639,
0.10857222974300385,
0.10823413729667664,
0.10724791139364243,
0.10606084764003754,
0.10505782067775726,
0.10501571744680405,
0.10479504615068436,
0.1047205775976181,
0.10414581745862961... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,174 | test | CCc1c(C(=O)O)cnn1C(C)(C)C | [M+H]+ | null | null | 197.12845 | 20 | null | null | 4,314 | 9,152 | 0.059078 | CC1=CC(=NO1)CNCC2CCCO2 | 0.139163 | [
"CC1=CC(=NO1)CNCC2CCCO2",
"CC1=NOC(=C1)CNCC2CCCO2",
"COC1NCC(O1)CN2CC(=C)C=C2",
"CC1=NOC(=C1)COC2CCNCC2",
"CC1=CC(=NO1)CNC2CCOCC2",
"CC1=NOC(=C1)CNC2CCOCC2",
"CC1=CC(=NO1)CNCC2CCOC2",
"CC1=NOC(=C1)CNC2CCCOC2",
"CC1=CC(=NO1)CCN2CCOCC2",
"CC1=CC(=NO1)COC2CCNCC2",
"CC1=CC(=NO1)CNC2CCCOC2",
"CC1=N... | [
0.13916313648223877,
0.13768300414085388,
0.13758330047130585,
0.1374184787273407,
0.13673904538154602,
0.13652171194553375,
0.13503867387771606,
0.13492713868618011,
0.13483232259750366,
0.13378974795341492,
0.13337138295173645,
0.13138508796691895,
0.13121268153190613,
0.1307464689016342... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,175 | test | CCc1c(C(=O)O)cnn1C(C)(C)C | [M+H]+ | null | null | 197.12845 | 15 | null | null | 3,591 | 9,152 | 0.068686 | CNC1COC2(O1)CCC(CC2)C#N | 0.130057 | [
"CNC1COC2(O1)CCC(CC2)C#N",
"COC1NCC(O1)CN2CC(=C)C=C2",
"CC1=CC(=NO1)CNCC2CCCO2",
"C1CC=C(C(C1)N=O)N2CCOCC2",
"C=CCN1CC2(CCCNC2)OC1=O",
"CC1=NOC(=C1)CNC2CCOCC2",
"CC1=CC(=NO1)CNC2CCOCC2",
"CC1=NOC(=C1)CNCC2CCCO2",
"CC1=NOC(=C1)COC2CCNCC2",
"CC1=NOC(=C1)CNC2CCCOC2",
"CC1=CC(=NO1)CNCC2CCOC2",
"CC... | [
0.13005658984184265,
0.1298515647649765,
0.1295248419046402,
0.12937550246715546,
0.12897992134094238,
0.12886910140514374,
0.12883980572223663,
0.1284659057855606,
0.1256791055202484,
0.12535199522972107,
0.12486585974693298,
0.12476087361574173,
0.12456835061311722,
0.124483123421669,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,176 | test | CCc1c(C(=O)O)cnn1C(C)(C)C | [M+H]+ | null | null | 197.12845 | 60 | null | null | 6,214 | 9,152 | -0.017612 | C1CC1C(COC2CCOC2)(C#N)N | 0.079637 | [
"C1CC1C(COC2CCOC2)(C#N)N",
"CC1C(CCO1)(C#N)N2CCOCC2",
"C1CC(COC1)(C#N)N2CCOCC2",
"C=CCC1C2CCC(N2C(=O)O)CN1",
"C1CCC2=CC(=O)C=C(N2CC1)N.O",
"C1CCC(CC1)N2C(CC(O2)O)C#N",
"C1CCC2(C1)CC(C(C2)N=N)C(=O)O",
"C1CC(OC1)C(C#N)N2CCOCC2",
"C1CCC2(C1)CCC2.C(=N)=O.C(=N)=O",
"COC1CCC(CC1)ON2CC2C#N",
"C.C1CC2CC... | [
0.07963696122169495,
0.0753999575972557,
0.07268760353326797,
0.06986311078071594,
0.06920485198497772,
0.06627467274665833,
0.06621341407299042,
0.06549231708049774,
0.06510689109563828,
0.06444904953241348,
0.06380259245634079,
0.06339823454618454,
0.06180340051651001,
0.0616878904402256... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,177 | test | CCc1c(C(=O)O)cnn1C(C)(C)C | [M+H]+ | null | null | 197.12845 | 20 | null | null | 3,869 | 9,152 | 0.062702 | COC1NCC(O1)CN2CC(=C)C=C2 | 0.128888 | [
"COC1NCC(O1)CN2CC(=C)C=C2",
"CNC1COC2(O1)CCC(CC2)C#N",
"C1CC=C(C(C1)N=O)N2CCOCC2",
"CC1=CC(=NO1)CNCC2CCCO2",
"CC1=NOC(=C1)CNCC2CCCO2",
"CC1=NOC(=C1)CNC2CCOCC2",
"CC1=NOC(=C1)COC2CCNCC2",
"CC1=CC(=NO1)CNC2CCOCC2",
"C=CCN1CC2(CCCNC2)OC1=O",
"CC1=CC(=NO1)COC2CCNCC2",
"CC1=NOC(=C1)CNC2CCCOC2",
"CO... | [
0.12888823449611664,
0.12827102839946747,
0.12792614102363586,
0.12714819610118866,
0.12606815993785858,
0.1257425844669342,
0.12573519349098206,
0.12540054321289062,
0.12473385781049728,
0.12465842068195343,
0.12307772040367126,
0.12295742332935333,
0.12186295539140701,
0.1217059940099716... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,178 | test | Cc1nn(C(C(=O)O)C(C)C)c(C)c1 | [M+H]+ | null | null | 197.12845 | 20 | null | null | 8,327 | 9,152 | -0.034737 | C1CC1OC(=O)N2CC3CCNC3C2 | 0.092805 | [
"C1CC1OC(=O)N2CC3CCNC3C2",
"C1CN2CCC1C3(C2)CCNC(=O)O3",
"C1CN2CCC1C3(C2)CC(=NO3)CO",
"C1CC(C1)N2C(=O)OCC23CCNC3",
"CC1N(C=CN1CC2CO2)CC3CO3",
"C1CCOC(C1)OCCN2C=CN=C2",
"CC(C1CCOC1)NCC2=CC=NO2",
"C1CC1N2C(=O)OCC23CCNCC3",
"C1CC2COCC1N2C(=O)C3CNC3",
"CN1C(=O)OCC12CC3CCC(C2)N3",
"C1CC1OC(=O)N2C3CCC2... | [
0.09280487149953842,
0.09268679469823837,
0.09097692370414734,
0.08949010074138641,
0.08925288915634155,
0.08694703876972198,
0.08517120778560638,
0.08416881412267685,
0.08233053982257843,
0.08078384399414062,
0.08058729022741318,
0.0804498940706253,
0.07948721945285797,
0.0786262825131416... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,179 | test | Cc1nn(C(C(=O)O)C(C)C)c(C)c1 | [M+H]+ | null | null | 197.12845 | 20 | null | null | 7,790 | 9,152 | -0.028975 | C1CN2CCC1C3(C2)CCNC(=O)O3 | 0.085852 | [
"C1CN2CCC1C3(C2)CCNC(=O)O3",
"C1CC1OC(=O)N2CC3CCNC3C2",
"C1CC(C1)N2C(=O)OCC23CCNC3",
"CN1C(=O)OCC12CC3CCC(C2)N3",
"C1CN2CCC1C3(C2)CC(=NO3)CO",
"C1CC1OC(=O)N2C3CCC2CNC3",
"CC1(C2CCC13C(C2)OC(=O)N3N)C",
"C1CCOC(C1)OCCN2C=CN=C2",
"CC1N(C=CN1CC2CO2)CC3CO3",
"CC(=O)C12CCC(C1)(CC2)C(=O)NN",
"C1CC1N2C(... | [
0.08585187792778015,
0.08217743039131165,
0.08111733198165894,
0.07863384485244751,
0.07813151925802231,
0.07791458070278168,
0.07577450573444366,
0.07450816035270691,
0.0724618211388588,
0.07241828739643097,
0.07110048830509186,
0.07008392363786697,
0.06974382698535919,
0.0692549347877502... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,180 | test | Cc1nn(C(C(=O)O)C(C)C)c(C)c1 | [M+H]+ | null | null | 197.12845 | 60 | null | null | 6,090 | 9,152 | -0.049396 | COC1CCC(CC1)ON2CC2C#N | 0.049988 | [
"COC1CCC(CC1)ON2CC2C#N",
"C1CC1C(COC2CCOC2)(C#N)N",
"CC1C(CCO1)(C#N)N2CCOCC2",
"C1CC(COC1)(C#N)N2CCOCC2",
"C1CC(COC1)(C#N)C2(CCNC2)O",
"C=CCN1C(=O)CC2(O1)CCNCC2",
"C1CNCC1(C2(CCOCC2)C#N)O",
"C=CCC1C2CCC(N2C(=O)O)CN1",
"C1COCCC12CC(CCO2)(C#N)N",
"C1C(=CCCCCCN)C(=O)NC1=O",
"C1=COC=C1C(=O)NCCCCCN",... | [
0.04998810961842537,
0.043630484491586685,
0.03693345934152603,
0.035518452525138855,
0.034292422235012054,
0.03390798345208168,
0.03328443691134453,
0.032152868807315826,
0.03071792796254158,
0.029550042003393173,
0.027925314381718636,
0.02752412110567093,
0.026820693165063858,
0.02604476... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,181 | test | Cc1nn(C(C(=O)O)C(C)C)c(C)c1 | [M+H]+ | null | null | 197.12845 | 30 | null | null | 7,645 | 9,152 | 0.016823 | C1CCOC(C1)OCCN2C=CN=C2 | 0.108398 | [
"C1CCOC(C1)OCCN2C=CN=C2",
"C1CN2CCC1C3(C2)CCNC(=O)O3",
"CC1=NN(C=C1)CC(C2CCOC2)O",
"CC1=CC=NN1CC(C2CCOC2)O",
"C1CC(C1)N2C(=O)OCC23CCNC3",
"C1CC1OC(=O)N2C3CCC2CNC3",
"C1CC1OC(=O)N2CC3CCNC3C2",
"CC1=C(C(=NO1)C)CCNC2COC2",
"CC(C1CCOC1)NCC2=CC=NO2",
"CCOC1=NOC2=C1CCN(CC2)C",
"C1CCC(C1)(CO)NCC2=CON=C... | [
0.10839781165122986,
0.1072109192609787,
0.10386190563440323,
0.10314103215932846,
0.10284541547298431,
0.10160502791404724,
0.10155701637268066,
0.10150513052940369,
0.10030585527420044,
0.10009928047657013,
0.10002344846725464,
0.09906668961048126,
0.09708897769451141,
0.0967295244336128... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,182 | test | Cc1nn(C(C(=O)O)C(C)C)c(C)c1 | [M+H]+ | null | null | 197.12845 | 20 | null | null | 7,021 | 9,152 | 0.003821 | C1CN2CCC1C3(C2)CCNC(=O)O3 | 0.085809 | [
"C1CN2CCC1C3(C2)CCNC(=O)O3",
"C1CC1OC(=O)N2C3CCC2CNC3",
"C1CC(C1)N2C(=O)OCC23CCNC3",
"CCOC(=O)NN=C(C1CC1)C2CC2",
"CN1C(=O)OCC12CC3CCC(C2)N3",
"C1CC1OC(=O)N2CC3CCNC3C2",
"CC1=NNC(=O)C(C12CCCCC2)O",
"CC(=O)C12CCC(C1)(CC2)C(=O)NN",
"CCOC1=NOC2=C1CCN(CC2)C",
"C1CCOC(C1)OCCN2C=CN=C2",
"CCOC(=O)C(=NC=... | [
0.08580897748470306,
0.08237022161483765,
0.08111806213855743,
0.08089549839496613,
0.07917162030935287,
0.07891279458999634,
0.07848499715328217,
0.07806084305047989,
0.07644117623567581,
0.07640644907951355,
0.07597138732671738,
0.07548878341913223,
0.07535893470048904,
0.074984490871429... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,183 | test | Cc1nn(C(C(=O)O)C(C)C)c(C)c1 | [M+H]+ | null | null | 197.12845 | 60 | null | null | 5,732 | 9,152 | -0.057007 | COC1CCC(CC1)ON2CC2C#N | 0.040798 | [
"COC1CCC(CC1)ON2CC2C#N",
"C1CC1C(COC2CCOC2)(C#N)N",
"C1C(=CCCCCCN)C(=O)NC1=O",
"CC1C(CCO1)(C#N)N2CCOCC2",
"C1CC(COC1)(C#N)N2CCOCC2",
"C1CC(COC1)(C#N)C2(CCNC2)O",
"C=CCN1C(=O)CC2(O1)CCNCC2",
"C1CNCC1(C2(CCOCC2)C#N)O",
"C=CCC1C2CCC(N2C(=O)O)CN1",
"C1COCCC12CC(CCO2)(C#N)N",
"C1CC1(CC#N)CNCCCC(=O)O"... | [
0.040798261761665344,
0.03098069317638874,
0.024168835952878,
0.023522619158029556,
0.02263958379626274,
0.02238363027572632,
0.02149313874542713,
0.0211073886603117,
0.020742589607834816,
0.019179293885827065,
0.01913541555404663,
0.015916423872113228,
0.015221579931676388,
0.014459692873... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,184 | test | Cc1nn(C(C(=O)O)C(C)C)c(C)c1 | [M+H]+ | null | null | 197.12845 | 30 | null | null | 7,555 | 9,152 | 0.015299 | C1CN2CCC1C3(C2)CCNC(=O)O3 | 0.102359 | [
"C1CN2CCC1C3(C2)CCNC(=O)O3",
"C1CCOC(C1)OCCN2C=CN=C2",
"C1CC(C1)N2C(=O)OCC23CCNC3",
"C1CC1OC(=O)N2C3CCC2CNC3",
"CC1=NN(C=C1)CC(C2CCOC2)O",
"CCOC(=O)NN=C(C1CC1)C2CC2",
"C1CC1OC(=O)N2CC3CCNC3C2",
"CC1=CC=NN1CC(C2CCOC2)O",
"CCOC1=NOC2=C1CCN(CC2)C",
"CC1=C(C(=NO1)C)CCNC2COC2",
"CC(C1CCOC1)NCC2=CC=NO... | [
0.10235901176929474,
0.10192368179559708,
0.09848213940858841,
0.09751028567552567,
0.09714066982269287,
0.09696289896965027,
0.09682359546422958,
0.096134714782238,
0.0952378511428833,
0.094528429210186,
0.09333181381225586,
0.09332823008298874,
0.0932227224111557,
0.09222957491874695,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,185 | test | Cc1nn(C(C(=O)O)C(C)C)c(C)c1 | [M+H]+ | null | null | 197.12845 | 20 | null | null | 6,893 | 9,152 | 0.004297 | C1CN2CCC1C3(C2)CCNC(=O)O3 | 0.081269 | [
"C1CN2CCC1C3(C2)CCNC(=O)O3",
"CCOC(=O)NN=C(C1CC1)C2CC2",
"C1CC1OC(=O)N2C3CCC2CNC3",
"CCOC(=O)C(=NC=CC=C(C)N)C",
"C1CC(C1)N2C(=O)OCC23CCNC3",
"CC1=NNC(=O)C(C12CCCCC2)O",
"CC(=O)C12CCC(C1)(CC2)C(=O)NN",
"CON=C1C(=O)NCCC12CCCC2",
"CN1C(=O)OCC12CC3CCC(C2)N3",
"C1CC1OC(=O)N2CC3CCNC3C2",
"CC(=O)NN1C(=... | [
0.08126907050609589,
0.0793287605047226,
0.07838673144578934,
0.07750827074050903,
0.0772046372294426,
0.07580976188182831,
0.07462815195322037,
0.07458388805389404,
0.0745110735297203,
0.07424552738666534,
0.07410337030887604,
0.07377759367227554,
0.07341733574867249,
0.07301196455955505,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,186 | test | Cc1c(C(=O)O)cnn1C(C)C(C)C | [M+H]+ | null | null | 197.12845 | 20 | null | null | 3,572 | 9,152 | 0.033138 | C1CC2(C3CC3C1(CC2C(=O)O)N)N | 0.135578 | [
"C1CC2(C3CC3C1(CC2C(=O)O)N)N",
"C1CN(CCN1)C2C3CC2(C3)C(=O)O",
"C1C2CC3CC1CC(C2)(N3)OC(=O)N",
"C1CC(NC1)CN2C(=O)CC3(O2)CC3",
"C1CCN2CCC3(C2C1)COC(=O)N3",
"C1CCN2CCC3(C2C1)CNC(=O)O3",
"C1CC2CC3CCN(C3C(=O)O)N2C1",
"C1CC1C2C(CCO2)N3CNCC3=O",
"C1CN(OC1)C(=O)C2CC3CCC2N3",
"C1C2C1CN(C2)C3CN(C3)CC(=O)O",
... | [
0.135578453540802,
0.12793752551078796,
0.12754684686660767,
0.12542657554149628,
0.12528863549232483,
0.12458547949790955,
0.12444617599248886,
0.12377147376537323,
0.1236787661910057,
0.12325138598680496,
0.12304467707872391,
0.12276492267847061,
0.1227000504732132,
0.12225133925676346,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,187 | test | Cc1c(C(=O)O)cnn1C(C)C(C)C | [M+H]+ | null | null | 197.12845 | 20 | null | null | 3,950 | 9,152 | 0.018051 | C1CC2(C3CC3C1(CC2C(=O)O)N)N | 0.124705 | [
"C1CC2(C3CC3C1(CC2C(=O)O)N)N",
"C1C2CC3CC1CC(C2)(N3)OC(=O)N",
"CC1(C2CCC13C(C2)OC(=O)N3N)C",
"C1CC1OC(=O)N2CC3CCNC3C2",
"C1CCN2CCC3(C2C1)COC(=O)N3",
"C1CN(OC1)C(=O)C2CC3CCC2N3",
"C1CCN2CCC3(C2C1)CNC(=O)O3",
"C1CN(CCN1)C2C3CC2(C3)C(=O)O",
"C1CC2CC3CCN(C3C(=O)O)N2C1",
"C1CC2CC3(CCN2C1)COC(=O)N3",
... | [
0.12470462173223495,
0.11608894169330597,
0.11486247926950455,
0.11436021327972412,
0.113512322306633,
0.11227573454380035,
0.11194302886724472,
0.11133135855197906,
0.11132023483514786,
0.11106191575527191,
0.11071202903985977,
0.10999897122383118,
0.1096712276339531,
0.1095363199710846,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,188 | test | Cc1c(C(=O)O)cnn1C(C)C(C)C | [M+H]+ | null | null | 197.12845 | 15 | null | null | 3,200 | 9,152 | 0.043719 | CCN(C)C(=O)N(C1C2C1C2)C(=O)C | 0.109098 | [
"CCN(C)C(=O)N(C1C2C1C2)C(=O)C",
"CCCCC1C(=O)N(C(=O)N1)C2CC2",
"CCCCC1CC12C(=O)N(C(=O)N2)C",
"CN(C)N1C(=O)C2CCCCC2C1=O",
"CCC1CCCCC12C(=O)NC(=O)N2",
"CC1C(=O)N(C(=O)N1C(C)C)C2CC2",
"CC(C)CC1CC12C(=O)N(C(=O)N2)C",
"CCOC(=O)NN=C(C1CC1)C2CC2",
"C1CCCC2(CCC1)C(=O)NC(=O)N2",
"CCCC1CCCC12C(=O)NC(=O)N2",
... | [
0.10909788310527802,
0.10823895782232285,
0.10802358388900757,
0.10637250542640686,
0.10597589612007141,
0.10593472421169281,
0.10563300549983978,
0.10494334250688553,
0.10308144241571426,
0.103080615401268,
0.10178793966770172,
0.1017305925488472,
0.10131651163101196,
0.10129585862159729,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,189 | test | Cc1c(C(=O)O)cnn1C(C)C(C)C | [M+H]+ | null | null | 197.12845 | 60 | null | null | 5,056 | 9,152 | -0.034697 | CC1(C2CCC1(C(=NN)C2)C(=O)O)C | 0.059409 | [
"CC1(C2CCC1(C(=NN)C2)C(=O)O)C",
"C1CC2CCC1CC2.C(=N)=O.C(=N)=O",
"CC1CC2CCC1C2.C(=N)=O.C(=N)=O",
"C1CCC2(C1)CCC2.C(=N)=O.C(=N)=O",
"CC1(C2CCC1(C(C2N=O)N=O)C)C",
"C1CCC2(C1)CC(C(C2)N=N)C(=O)O",
"C.C1CC2CC1C=C2.C(=N)=O.C(=N)=O",
"C1CCC2=CC(=O)C=C(N2CC1)N.O",
"C1CC1C(=O)C(=O)N2CCC(CC2)N",
"CC1C2CC2CC3... | [
0.05940903723239899,
0.05403456836938858,
0.053576380014419556,
0.05264235660433769,
0.05137961357831955,
0.050983309745788574,
0.04955766350030899,
0.047856539487838745,
0.046119362115859985,
0.04606585577130318,
0.045763738453388214,
0.04537450522184372,
0.044778767973184586,
0.043551776... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,190 | test | Cc1c(C(=O)O)cnn1C(C)C(C)C | [M+H]+ | null | null | 197.12845 | 30 | null | null | 4,326 | 9,152 | 0.067589 | CC1=C(C(=NO1)C)CCNC2COC2 | 0.139758 | [
"CC1=C(C(=NO1)C)CCNC2COC2",
"C1CCOC(C1)OCCN2C=CN=C2",
"CC1(OCC(CO1)NN2C=CC=C2)C",
"CN(C)N1C(=O)C2CCCCC2C1=O",
"C1CN(OC1)C(=O)C2CC3CCC2N3",
"CC1=C(C(=NO1)C)C(C)NC2COC2",
"CC1=CC(=NO1)CNCC2CCOC2",
"C1CC(COC1)N2CNC3(C2=O)CC3",
"CC1(CCCCC12C(=O)N=C(O2)N)C",
"C1CCOC(C1)CNCC2=CC=NO2",
"CC1=C(C(=NO1)C)... | [
0.13975822925567627,
0.13221001625061035,
0.1305602341890335,
0.12952055037021637,
0.12924590706825256,
0.12883561849594116,
0.1288297027349472,
0.1281176209449768,
0.12756845355033875,
0.12698891758918762,
0.12671209871768951,
0.12622514367103577,
0.12593095004558563,
0.12588590383529663,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,191 | test | Cc1c(C(=O)O)cnn1C(C)C(C)C | [M+H]+ | null | null | 197.12845 | 20 | null | null | 3,211 | 9,152 | 0.052788 | CCN(C)C(=O)N(C1C2C1C2)C(=O)C | 0.132681 | [
"CCN(C)C(=O)N(C1C2C1C2)C(=O)C",
"CN(C)N1C(=O)C2CCCCC2C1=O",
"CC1C(=O)N(C(=O)N1C(C)C)C2CC2",
"C1CN(CCN1)C2C3CC2(C3)C(=O)O",
"CCCCC1C(=O)N(C(=O)N1)C2CC2",
"C1C2CC3CC1CC(C2)(N3)OC(=O)N",
"C1CN(OC1)C(=O)C2CC3CCC2N3",
"C1CC(NC1)CN2C(=O)CC3(O2)CC3",
"C1CC2C(CCN2C1)NC=CC(=O)O",
"C1C2C1CN(C2)C3CN(C3)CC(=O... | [
0.13268119096755981,
0.13143488764762878,
0.1306878924369812,
0.12981772422790527,
0.12943711876869202,
0.1291639804840088,
0.12894362211227417,
0.12882182002067566,
0.12865114212036133,
0.1284572333097458,
0.12832894921302795,
0.12806230783462524,
0.1268957108259201,
0.12678492069244385,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,192 | test | Cc1c(C(=O)O)cnn1C(C)C(C)C | [M+H]+ | null | null | 197.12845 | 60 | null | null | 4,553 | 9,152 | -0.034195 | CC1(C2CCC1(C(=NN)C2)C(=O)O)C | 0.062308 | [
"CC1(C2CCC1(C(=NN)C2)C(=O)O)C",
"CC1CC2CCC1C2.C(=N)=O.C(=N)=O",
"C1CC2CCC1CC2.C(=N)=O.C(=N)=O",
"C1CCC2(C1)CCC2.C(=N)=O.C(=N)=O",
"CC1(C2CCC1(C(C2N=O)N=O)C)C",
"C1CCC2(C1)CC(C(C2)N=N)C(=O)O",
"C.C1CC2CC1C=C2.C(=N)=O.C(=N)=O",
"CC1(C2CCC1(C(=NO)C2=NO)C)C",
"CC1C2CC2CC3C1NNC3C(=O)O",
"CC12CCC(C1)CC2... | [
0.062308065593242645,
0.0552138090133667,
0.05428289622068405,
0.05232715979218483,
0.05147756636142731,
0.04928172379732132,
0.04900005832314491,
0.04709947854280472,
0.04658672213554382,
0.04528652876615524,
0.04479099437594414,
0.04469409957528114,
0.0443086102604866,
0.0440666489303112... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,193 | test | Cc1c(C(=O)O)cnn1C(C)C(C)C | [M+H]+ | null | null | 197.12845 | 30 | null | null | 4,430 | 9,152 | 0.063142 | CC1=C(C(=NO1)C)CCNC2COC2 | 0.137535 | [
"CC1=C(C(=NO1)C)CCNC2COC2",
"CC1=C(C(=NO1)C)C(C)NC2COC2",
"C1CN(OC1)C(=O)C2CC3CCC2N3",
"CC1(OCC(CO1)NN2C=CC=C2)C",
"C1CC(COC1)N2CNC3(C2=O)CC3",
"CN(C)N1C(=O)C2CCCCC2C1=O",
"CC1(CCCCC12C(=O)N=C(O2)N)C",
"C1CN2CCC1C3(C2)CC(=NO3)CO",
"C1CCOC(C1)OCCN2C=CN=C2",
"C1CC(OC1)CN2CNC3(C2=O)CC3",
"C1CC(NC1)... | [
0.1375351846218109,
0.1324404776096344,
0.1323089748620987,
0.13230565190315247,
0.13058406114578247,
0.13029833137989044,
0.13001549243927002,
0.1295960694551468,
0.1293860226869583,
0.1293621063232422,
0.1290384978055954,
0.1289966106414795,
0.1289891004562378,
0.1286948323249817,
0.12... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,194 | test | Cc1c(C(=O)O)cnn1C(C)C(C)C | [M+H]+ | null | null | 197.12845 | 20 | null | null | 3,088 | 9,152 | 0.053948 | CCN(C)C(=O)N(C1C2C1C2)C(=O)C | 0.126577 | [
"CCN(C)C(=O)N(C1C2C1C2)C(=O)C",
"CC1C(=O)N(C(=O)N1C(C)C)C2CC2",
"CN(C)N1C(=O)C2CCCCC2C1=O",
"CCCCC1C(=O)N(C(=O)N1)C2CC2",
"C1C2C1CN(C2)C3CN(C3)CC(=O)O",
"CC1C(=O)N(C(=O)N1)C2CCCCC2",
"CC1(CC(=NN1)C2CCCC2)C(=O)O",
"CC1C(=O)N(C(=O)N1C)C2CCCC2",
"CC(C)CC1CC12C(=O)N(C(=O)N2)C",
"C1CC2C(CCN2C1)NC=CC(=O... | [
0.1265767514705658,
0.1237795352935791,
0.12361989170312881,
0.12339723110198975,
0.1223214641213417,
0.12223289906978607,
0.12166662514209747,
0.1210126131772995,
0.12098771333694458,
0.12087982147932053,
0.12066391110420227,
0.12064210325479507,
0.12056495249271393,
0.12038103491067886,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,195 | test | Cc1nn(C(C)(C)C)c(C)c1C(=O)O | [M+H]+ | null | null | 197.12845 | 20 | null | null | 8,322 | 9,152 | 0.014596 | CC1=CC(=NO1)COC2CCNCC2 | 0.139583 | [
"CC1=CC(=NO1)COC2CCNCC2",
"CC1=NOC(=C1)COC2CCNCC2",
"CC1=CC(=NO1)CNCC2CCCO2",
"CC1CCNCC1OCC2=CC=NO2",
"CC1=NC(=CO1)CC2CCOCC2N",
"COC1NCC(O1)CN2CC(=C)C=C2",
"CC1=CC(=NO1)CCN2CCOCC2",
"CC1=NOC(=C1)CNCC2CCCO2",
"CC1CCN(C1CO)CC2=CC=NO2",
"CC1=NOC(=C1)CNC2CCCOC2",
"CC1=CC(=NO1)CNC2CCCOC2",
"CC1=CC(... | [
0.13958317041397095,
0.13942359387874603,
0.13079871237277985,
0.12975114583969116,
0.12974965572357178,
0.12824079394340515,
0.12809418141841888,
0.1279596984386444,
0.12632596492767334,
0.12631827592849731,
0.12602677941322327,
0.12530870735645294,
0.1251610517501831,
0.124382883310318,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,196 | test | Cc1nn(C(C)(C)C)c(C)c1C(=O)O | [M+H]+ | null | null | 197.12845 | 20 | null | null | 7,856 | 9,152 | 0.023228 | CC1=NOC(=C1)COC2CCNCC2 | 0.138475 | [
"CC1=NOC(=C1)COC2CCNCC2",
"CC1=CC(=NO1)COC2CCNCC2",
"COC1NCC(O1)CN2CC(=C)C=C2",
"CC1=CC(=NO1)CNCC2CCCO2",
"CC1=NOC(=C1)CNCC2CCCO2",
"CC1=NC(=CO1)CC2CCOCC2N",
"CC1=CC(=NO1)CCN2CCOCC2",
"CC1=NOC(=C1)CNC2CCCOC2",
"CC1=NOC(=C1)CNC2CCOCC2",
"CC1=CC(=NO1)CNC2CCOCC2",
"CC1=CC(=NO1)CNC2CCCOC2",
"CC1CC... | [
0.13847452402114868,
0.1365358531475067,
0.13257844746112823,
0.13220976293087006,
0.13137683272361755,
0.13025686144828796,
0.1300954818725586,
0.1292637139558792,
0.12918192148208618,
0.12872585654258728,
0.12694138288497925,
0.1268344223499298,
0.1261582374572754,
0.12581706047058105,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,197 | test | Cc1nn(C(C)(C)C)c(C)c1C(=O)O | [M+H]+ | null | null | 197.12845 | 60 | null | null | 7,084 | 9,152 | -0.008352 | COC1CCC(CC1)ON2CC2C#N | 0.089047 | [
"COC1CCC(CC1)ON2CC2C#N",
"CC1=CC(=NO1)COC2CCNCC2",
"C=CCN1C(=O)CC2(O1)CCNCC2",
"CC1=NOC(=C1)COC2CCNCC2",
"C1CC1C(COC2CCOC2)(C#N)N",
"CC1CCNCC1OCC2=CC=NO2",
"COC1NCC(O1)CN2CC(=C)C=C2",
"CNC1COC2(O1)CCC(CC2)C#N",
"CC1C(CCO1)(C#N)N2CCOCC2",
"CC1=NC(=CO1)CC2COCCC2N",
"CC1=NC(=CO1)CC2CCOCC2N",
"C1C... | [
0.08904658257961273,
0.08598491549491882,
0.08090919256210327,
0.07869254797697067,
0.07441703230142593,
0.07278656959533691,
0.07199621200561523,
0.07142895460128784,
0.07127495110034943,
0.06846197694540024,
0.06820206344127655,
0.06819026917219162,
0.06758953630924225,
0.067280828952789... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,198 | test | Cc1nn(C(C)(C)C)c(C)c1C(=O)O | [M+H]+ | null | null | 197.12845 | 15 | null | null | 5,800 | 9,152 | 0.055843 | C=CCN1CC2(CCCNC2)OC1=O | 0.127203 | [
"C=CCN1CC2(CCCNC2)OC1=O",
"CC1=CC(=NO1)CNC2CCOCC2",
"CC1=NOC(=C1)CNC2CCOCC2",
"CC1=CC(=NO1)CNCC2CCCO2",
"CNC1COC2(O1)CCC(CC2)C#N",
"CC1=NOC(=C1)CNCC2CCCO2",
"COC1NCC(O1)CN2CC(=C)C=C2",
"CC1=CC(=NO1)CNCC2CCOC2",
"CC1=CC(=NO1)CCN2CCOCC2",
"C1CC=C(C(C1)N=O)N2CCOCC2",
"C=CCC1C2(CCNCC2)NC(=O)O1",
"... | [
0.1272028684616089,
0.1266709864139557,
0.12646079063415527,
0.12558996677398682,
0.12508994340896606,
0.12496892362833023,
0.12410451471805573,
0.12363103032112122,
0.12350672483444214,
0.12242941558361053,
0.1223808228969574,
0.12215788662433624,
0.12184825539588928,
0.12164536118507385,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,199 | test | Cc1nn(C(C)(C)C)c(C)c1C(=O)O | [M+H]+ | null | null | 197.12845 | 20 | null | null | 5,714 | 9,152 | 0.056383 | COC1NCC(O1)CN2CC(=C)C=C2 | 0.133111 | [
"COC1NCC(O1)CN2CC(=C)C=C2",
"CC1=NOC(=C1)CNC2CCOCC2",
"CC1=CC(=NO1)CNCC2CCCO2",
"CC1=CC(=NO1)CNC2CCOCC2",
"CC1=NOC(=C1)CNCC2CCCO2",
"CNC1COC2(O1)CCC(CC2)C#N",
"C=CCN1CC2(CCCNC2)OC1=O",
"C1CC=C(C(C1)N=O)N2CCOCC2",
"CC1=NOC(=C1)COC2CCNCC2",
"CC1=NOC(=C1)CNC2CCCOC2",
"CC1=CC(=NO1)CCN2CCOCC2",
"C=... | [
0.1331108808517456,
0.13244417309761047,
0.13233734667301178,
0.132123202085495,
0.1318747103214264,
0.13150694966316223,
0.1310170292854309,
0.130738765001297,
0.12957647442817688,
0.12899653613567352,
0.12848258018493652,
0.1273721158504486,
0.1273346245288849,
0.12709563970565796,
0.1... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,200 | test | Cc1nn(C(C)(C)C)c(C)c1C(=O)O | [M+H]+ | null | null | 197.12845 | 60 | null | null | 7,098 | 9,152 | -0.005404 | COC1CCC(CC1)ON2CC2C#N | 0.089333 | [
"COC1CCC(CC1)ON2CC2C#N",
"CC1=CC(=NO1)COC2CCNCC2",
"C=CCN1C(=O)CC2(O1)CCNCC2",
"CC1=NOC(=C1)COC2CCNCC2",
"C1CC1C(COC2CCOC2)(C#N)N",
"CC1CCNCC1OCC2=CC=NO2",
"COC1NCC(O1)CN2CC(=C)C=C2",
"CNC1COC2(O1)CCC(CC2)C#N",
"CC1C(CCO1)(C#N)N2CCOCC2",
"C1CCCC#COC(=O)NNCCC1",
"C1CC(COC1)(C#N)N2CCOCC2",
"CC1=... | [
0.08933322131633759,
0.08774866163730621,
0.08238781243562698,
0.08046011626720428,
0.07573459297418594,
0.0736430436372757,
0.0736195296049118,
0.07353830337524414,
0.07305872440338135,
0.07187409698963165,
0.07017378509044647,
0.06992556899785995,
0.0695711076259613,
0.06940782815217972,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,201 | test | Cc1nn(C(C)(C)C)c(C)c1C(=O)O | [M+H]+ | null | null | 197.12845 | 15 | null | null | 5,778 | 9,152 | 0.05661 | C=CCN1CC2(CCCNC2)OC1=O | 0.127694 | [
"C=CCN1CC2(CCCNC2)OC1=O",
"CC1=CC(=NO1)CNC2CCOCC2",
"CC1=NOC(=C1)CNC2CCOCC2",
"CC1=CC(=NO1)CNCC2CCCO2",
"CNC1COC2(O1)CCC(CC2)C#N",
"CC1=NOC(=C1)CNCC2CCCO2",
"COC1NCC(O1)CN2CC(=C)C=C2",
"CC1=CC(=NO1)CNCC2CCOC2",
"CC1=CC(=NO1)CCN2CCOCC2",
"C1CC=C(C(C1)N=O)N2CCOCC2",
"C=CCC1C2(CCNCC2)NC(=O)O1",
"... | [
0.12769365310668945,
0.12711471319198608,
0.12684476375579834,
0.12617316842079163,
0.12564721703529358,
0.12540718913078308,
0.12462888658046722,
0.12405173480510712,
0.1238306313753128,
0.12326612323522568,
0.12263420224189758,
0.12260469049215317,
0.12228870391845703,
0.1220224052667617... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,202 | test | Cc1nn(C(C)(C)C)c(C)c1C(=O)O | [M+H]+ | null | null | 197.12845 | 20 | null | null | 5,644 | 9,152 | 0.058531 | C=CCN1CC2(CCCNC2)OC1=O | 0.130231 | [
"C=CCN1CC2(CCCNC2)OC1=O",
"CNC1COC2(O1)CCC(CC2)C#N",
"CC1=CC(=NO1)CNC2CCOCC2",
"CC1=NOC(=C1)CNC2CCOCC2",
"CC1=CC(=NO1)CNCC2CCCO2",
"COC1NCC(O1)CN2CC(=C)C=C2",
"C1CC=C(C(C1)N=O)N2CCOCC2",
"CC1=NOC(=C1)CNCC2CCCO2",
"C=CCC1C2(CCNCC2)NC(=O)O1",
"CC1=CC(=NO1)CCN2CCOCC2",
"CC1=NOC(=C1)CNC2CCCOC2",
"... | [
0.13023121654987335,
0.12925992906093597,
0.12854121625423431,
0.1284426599740982,
0.12818792462348938,
0.128095805644989,
0.12773148715496063,
0.1273573637008667,
0.1250326931476593,
0.12451823800802231,
0.12435539066791534,
0.1240832656621933,
0.12368440628051758,
0.12359429895877838,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,203 | test | Cc1nn(C(C)CC(=O)O)c(C)c1C | [M+H-H2O]+ | null | null | 179.11789 | 20 | null | null | 1,599 | 9,152 | 0.110726 | CC1=C(C(=NO1)C)CCNC2COC2 | 0.167401 | [
"CC1=C(C(=NO1)C)CCNC2COC2",
"CC1=C(C(=NO1)C)CNC2CCOC2",
"CC1=CC(=NO1)CNCC2CCOC2",
"CCCN1CCC2=C(C1)C(=NO2)OC",
"C1CCOC(C1)OCCN2C=CN=C2",
"CC1(OCC(CO1)NN2C=CC=C2)C",
"CCCOC(=O)C1=C(C(=NN1C)C)C",
"CC1=CC(=NO1)COCC2CCCN2",
"CC1=C(C=CO1)C(=O)N(C)CCCN",
"C1CCOC(C1)CNCC2=CC=NO2",
"CC1=CC=C(O1)C(=O)N(C)... | [
0.1674012541770935,
0.1552351415157318,
0.15266866981983185,
0.14922890067100525,
0.1482372283935547,
0.14507801830768585,
0.14401376247406006,
0.14252489805221558,
0.14219996333122253,
0.14137117564678192,
0.14117950201034546,
0.14078007638454437,
0.14043210446834564,
0.13943623006343842,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,204 | test | Cc1nn(C(C)CC(=O)O)c(C)c1C | [M+H-H2O]+ | null | null | 179.11789 | 20 | null | null | 1,232 | 9,152 | 0.116738 | CC1=C(C(=NO1)C)CCNC2COC2 | 0.156407 | [
"CC1=C(C(=NO1)C)CCNC2COC2",
"CCCOC(=O)C1=C(C(=NN1C)C)C",
"CC1=C(C(=NO1)C)CNC2CCOC2",
"CC1=C(C(=NO1)C)CCC(=O)N(C)C",
"CCC(CN)NC(=O)C1=C(OC=C1)C",
"CC1=C(C=CO1)C(=O)N(C)CCCN",
"CCCC(C)C(=O)C1=CNN(C1=O)C",
"CC1=C(C(=NN1C)C)CCC(=O)OC",
"CC1=CC(=NO1)CNCC2CCOC2",
"CCC(C)(C)NC(=O)C1=CC(=NO1)C",
"CC1=CC... | [
0.15640662610530853,
0.15033742785453796,
0.1463453322649002,
0.14362832903862,
0.1430540531873703,
0.14301583170890808,
0.14287526905536652,
0.14261893928050995,
0.1426103115081787,
0.14206305146217346,
0.1417982280254364,
0.14179682731628418,
0.14151346683502197,
0.1414153128862381,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,205 | test | Cc1nn(C(C)CC(=O)O)c(C)c1C | [M+H-H2O]+ | null | null | 179.11789 | 60 | null | null | 1,675 | 9,152 | 0.110434 | CC=CC(=O)NC(=C(C)NC(=O)C)C | 0.145406 | [
"CC=CC(=O)NC(=C(C)NC(=O)C)C",
"CC(=C)C(=O)N(CCN)C(=O)C(=C)C",
"CNCC(C(=O)C=C)(C(=O)C=C)NC",
"CC(=C(C(=O)C)NC(=C)NC(=O)C)C",
"CC(=O)N(CCN(C=C)C(=O)C)C=C",
"CC(=C(C(=O)NC)N(C)C(=O)C=C)C",
"CCOC(C)(C)C=C(C#N)C(=O)NC",
"CC(NC(=O)C(=C)C)NC(=O)C(=C)C",
"CC(=CC(=O)NC(=C)C(=O)N(C)C)C",
"C1CNCCC1O.C1=CC(=O... | [
0.14540597796440125,
0.1426226794719696,
0.14154808223247528,
0.14065587520599365,
0.14030613005161285,
0.14018307626247406,
0.13999664783477783,
0.13755525648593903,
0.1370362937450409,
0.1359754353761673,
0.1359528750181198,
0.13590475916862488,
0.13587436079978943,
0.1356705278158188,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,206 | test | Cc1nn(C(C)CC(=O)O)c(C)c1C | [M+H-H2O]+ | null | null | 179.11789 | 30 | null | null | 1,321 | 9,152 | 0.111739 | CC1=C(C(=NO1)C)CCNC2COC2 | 0.151276 | [
"CC1=C(C(=NO1)C)CCNC2COC2",
"CCCOC(=O)C1=C(C(=NN1C)C)C",
"CC(=CC(=O)NNC(=O)C=C(C)C)C",
"CC1=C(C(=NO1)C)CNC2CCOC2",
"CC1=C(C=CO1)C(=O)N(C)CCCN",
"CC1=C(C(=NN1C)C)CCC(=O)OC",
"CCCC(C)C(=O)C1=CNN(C1=O)C",
"CC1=C(C(=NO1)C)CCC(=O)N(C)C",
"CC(=NOC(=O)C)C1=CCCN(C1)C",
"CCC(CN)NC(=O)C1=C(OC=C1)C",
"CC1=... | [
0.15127630531787872,
0.14712849259376526,
0.14221519231796265,
0.14186568558216095,
0.14127007126808167,
0.13962197303771973,
0.13961675763130188,
0.13947367668151855,
0.13878080248832703,
0.13860420882701874,
0.13843555748462677,
0.13819675147533417,
0.13743671774864197,
0.137411743402481... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,207 | test | Cc1nn(C(C)CC(=O)O)c(C)c1C | [M+H-H2O]+ | null | null | 179.11789 | 20 | null | null | 1,454 | 9,152 | 0.101566 | CC1=C(C(=NO1)C)CCNC2COC2 | 0.147143 | [
"CC1=C(C(=NO1)C)CCNC2COC2",
"CC1=C(C(=NO1)C)CNC2CCOC2",
"CC1=CC(=NO1)CNCC2CCOC2",
"CCCN1CCC2=C(C1)C(=NO2)OC",
"CCCOC(=O)C1=C(C(=NN1C)C)C",
"CC(=CC(=O)NNC(=O)C=C(C)C)C",
"C1CCOC(C1)OCCN2C=CN=C2",
"CCCC(C)C(=O)C1=CNN(C1=O)C",
"CC(=C)C(=O)NCN(C)C(=O)C(=C)C",
"CC(=CC(=O)NCCNC(=O)C=C)C",
"C=CC(=O)NCC... | [
0.14714264869689941,
0.13818371295928955,
0.13493824005126953,
0.13212090730667114,
0.1319238543510437,
0.13087384402751923,
0.12927283346652985,
0.12823794782161713,
0.1276942491531372,
0.12728151679039001,
0.12721693515777588,
0.1271265298128128,
0.12706619501113892,
0.12677955627441406,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,208 | test | Cc1nn(C(C)CC(=O)O)c(C)c1C | [M+H]+ | null | null | 197.12845 | 20 | null | null | 3,294 | 9,152 | 0.031938 | C1CN2CCC1C3(C2)CC(=NO3)CO | 0.104389 | [
"C1CN2CCC1C3(C2)CC(=NO3)CO",
"C1CN2CCC1C3(C2)CCNC(=O)O3",
"CC1=NN(C=C1)CC(C2CCOC2)O",
"C1CCOC(C1)OCCN2C=CN=C2",
"CC1=CC=NN1CC(C2CCOC2)O",
"C1CC2(C1)CC(=O)N(O2)C3CCNC3",
"CC1=C(C(=NO1)C)C(C)NC2COC2",
"CC1=C(C=NN1C)C(C2CCOC2)O",
"C1CC1OC(=O)N2CC3CCNC3C2",
"CC1=C(C(=NO1)C)CCNC2COC2",
"C1CN(OC1)C(=O... | [
0.10438921302556992,
0.10401954501867294,
0.10283203423023224,
0.10270294547080994,
0.101817786693573,
0.10019858181476593,
0.09813880175352097,
0.09782198816537857,
0.09777301549911499,
0.09730230271816254,
0.09725072979927063,
0.09666343778371811,
0.09636037051677704,
0.09548181295394897... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,209 | test | Cc1nn(C(C)CC(=O)O)c(C)c1C | [M+H]+ | null | null | 197.12845 | 20 | null | null | 2,776 | 9,152 | 0.034662 | C1CN2CCC1C3(C2)CCNC(=O)O3 | 0.097498 | [
"C1CN2CCC1C3(C2)CCNC(=O)O3",
"C1CCOC(C1)OCCN2C=CN=C2",
"C1CN2CCC1C3(C2)CC(=NO3)CO",
"C1CC2(C1)CC(=O)N(O2)C3CCNC3",
"CC1=NN(C=C1)CC(C2CCOC2)O",
"CC1=CC=NN1CC(C2CCOC2)O",
"CN1C(=O)OCC12CC3CCC(C2)N3",
"C1CC1OC(=O)N2CC3CCNC3C2",
"C1CN(OC1)C(=O)C2CC3CCC2N3",
"CC1=C(C(=NO1)C)C(C)NC2COC2",
"C1CC(C1)N2C... | [
0.09749827533960342,
0.09518508613109589,
0.09513653814792633,
0.09358470141887665,
0.09293309599161148,
0.09220540523529053,
0.09108875691890717,
0.09099595993757248,
0.09086474031209946,
0.09040218591690063,
0.08981472998857498,
0.08979181200265884,
0.0893760472536087,
0.0892596319317817... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,210 | test | Cc1nn(C(C)CC(=O)O)c(C)c1C | [M+H]+ | null | null | 197.12845 | 60 | null | null | 3,450 | 9,152 | 0.04608 | CC1=C(C(=NO1)C)C(C)NC2COC2 | 0.127132 | [
"CC1=C(C(=NO1)C)C(C)NC2COC2",
"CC1(OCC(CO1)NN2C=CC=C2)C",
"C1CN2CCC1C3(C2)CC(=NO3)CO",
"CC1=C(C(=NO1)C)CCNC2COC2",
"CC(=C1CN2CCC1C2)C(=O)NOC",
"CC1(CCCO1)C(C2=CC=NN2C)O",
"C1CC2C(CC1O2)N3CCNCC3=O",
"CC1N(C=CN1CC2CO2)CC3CO3",
"C1CC1C2C(CCO2)N3CNCC3=O",
"CC(C1=COC=C1)NN2CCOCC2",
"CCN1C=C(C=N1)C2(C... | [
0.12713219225406647,
0.12387409061193466,
0.12098133563995361,
0.12049812078475952,
0.1198190376162529,
0.11980566382408142,
0.11936178058385849,
0.11818632483482361,
0.11699298024177551,
0.11669930815696716,
0.1165584921836853,
0.1162155419588089,
0.11614161729812622,
0.11552170664072037,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,211 | test | Cc1nn(C(C)CC(=O)O)c(C)c1C | [M+H]+ | null | null | 197.12845 | 30 | null | null | 2,568 | 9,152 | 0.058662 | CC1=C(C(=NO1)C)CCNC2COC2 | 0.114869 | [
"CC1=C(C(=NO1)C)CCNC2COC2",
"C1CCOC(C1)OCCN2C=CN=C2",
"CCCN1CCC2=C(C1)C(=NO2)OC",
"CC1=NN(C=C1)CC(C2CCOC2)O",
"CC1=CC=NN1CC(C2CCOC2)O",
"C1CN2CCC1C3(C2)CCNC(=O)O3",
"CC1=C(C(=NO1)C)C(C)NC2COC2",
"C1CC2(C1)CC(=O)N(O2)C3CCNC3",
"CC1=C(C(=NO1)C)CNC2CCOC2",
"C1CCOC(C1)CNCC2=CC=NO2",
"C1CCOC(C1)OCCN2... | [
0.11486947536468506,
0.11336556077003479,
0.10958871990442276,
0.109094999730587,
0.10903384536504745,
0.1078127846121788,
0.10702700167894363,
0.10576073825359344,
0.10572788864374161,
0.10518750548362732,
0.10398252308368683,
0.1039695292711258,
0.10388804972171783,
0.10370024293661118,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,212 | test | Cc1nn(C(C)CC(=O)O)c(C)c1C | [M+H]+ | null | null | 197.12845 | 20 | null | null | 2,295 | 9,152 | 0.02881 | C1CN2CCC1C3(C2)CCNC(=O)O3 | 0.083393 | [
"C1CN2CCC1C3(C2)CCNC(=O)O3",
"CCOC(=O)C(=NC=CC=C(C)N)C",
"C1CCOC(C1)OCCN2C=CN=C2",
"C1CC2(C1)CC(=O)N(O2)C3CCNC3",
"C1CC(C1)N2C(=O)OCC23CCNC3",
"CC1=NN(C=C1)CC(C2CCOC2)O",
"CN1C(=O)OCC12CC3CCC(C2)N3",
"CC(=CC(=O)NNC(=O)C=C(C)C)C",
"C1CC1OC(=O)N2C3CCC2CNC3",
"CC1=CC=NN1CC(C2CCOC2)O",
"CC(=O)C12CCC... | [
0.08339264988899231,
0.08033959567546844,
0.0775805115699768,
0.07692459970712662,
0.07675763964653015,
0.07640491425991058,
0.07632992416620255,
0.07627863436937332,
0.07606285065412521,
0.07521488517522812,
0.0749276727437973,
0.0748867616057396,
0.07471395283937454,
0.07416807860136032,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,213 | test | Cc1nn(C(C)CC(=O)O)c(C)c1C | [M+H]+ | null | null | 197.12845 | 60 | null | null | 3,104 | 9,152 | 0.05486 | CC1=C(C(=NO1)C)C(C)NC2COC2 | 0.130992 | [
"CC1=C(C(=NO1)C)C(C)NC2COC2",
"CC1(OCC(CO1)NN2C=CC=C2)C",
"CC1=C(C(=NO1)C)CCNC2COC2",
"CC1(CCCO1)C(C2=CC=NN2C)O",
"CC(=C1CN2CCC1C2)C(=O)NOC",
"C1CN2CCC1C3(C2)CC(=NO3)CO",
"CC1=C(C(=NN1C)C)OC2CC(C2)O",
"C1CC2C(CC1O2)N3CCNCC3=O",
"CCN1C=C(C=N1)C2(CC(C2)OC)O",
"CC1=C(C(=NN1C)C)C2(OCCO2)C",
"CC1=C(C... | [
0.13099223375320435,
0.1255790889263153,
0.12449225038290024,
0.12258020788431168,
0.1217525452375412,
0.12110312283039093,
0.1207529604434967,
0.12047134339809418,
0.1204143762588501,
0.11950400471687317,
0.11938158422708511,
0.11842922866344452,
0.11800586432218552,
0.1179082989692688,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,214 | test | Cc1nn(C(C)CC(=O)O)c(C)c1C | [M+H]+ | null | null | 197.12845 | 30 | null | null | 2,354 | 9,152 | 0.062912 | CC1=C(C(=NO1)C)CCNC2COC2 | 0.116411 | [
"CC1=C(C(=NO1)C)CCNC2COC2",
"C1CCOC(C1)OCCN2C=CN=C2",
"CCCN1CCC2=C(C1)C(=NO2)OC",
"CC1=C(C(=NO1)C)C(C)NC2COC2",
"CC1=NN(C=C1)CC(C2CCOC2)O",
"CC1=CC=NN1CC(C2CCOC2)O",
"C1CN2CCC1C3(C2)CCNC(=O)O3",
"CC1=C(C(=NO1)C)CNC2CCOC2",
"C1CC2(C1)CC(=O)N(O2)C3CCNC3",
"C1CCOC(C1)CNCC2=CC=NO2",
"C1CN(OC1)C(=O)C... | [
0.1164112240076065,
0.11391324549913406,
0.11200927197933197,
0.1091385930776596,
0.10906171798706055,
0.10889004170894623,
0.1080540120601654,
0.10756944119930267,
0.10682143270969391,
0.10653567314147949,
0.10522311180830002,
0.10499045252799988,
0.10494686663150787,
0.10483691096305847,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,215 | test | Cc1nn(C(C)CC(=O)O)c(C)c1C | [M+H]+ | null | null | 197.12845 | 20 | null | null | 2,212 | 9,152 | 0.029572 | C1CN2CCC1C3(C2)CCNC(=O)O3 | 0.083208 | [
"C1CN2CCC1C3(C2)CCNC(=O)O3",
"CCOC(=O)C(=NC=CC=C(C)N)C",
"CC(=CC(=O)NNC(=O)C=C(C)C)C",
"C1CCOC(C1)OCCN2C=CN=C2",
"C1CC2(C1)CC(=O)N(O2)C3CCNC3",
"C1CC(C1)N2C(=O)OCC23CCNC3",
"CN1C(=O)OCC12CC3CCC(C2)N3",
"CC1=NN(C=C1)CC(C2CCOC2)O",
"C1CC1OC(=O)N2C3CCC2CNC3",
"CC(=O)C12CCC(C1)(CC2)C(=O)NN",
"C1CC1O... | [
0.08320777118206024,
0.08223728835582733,
0.07815463095903397,
0.07702744007110596,
0.07687237113714218,
0.07679987698793411,
0.07639112323522568,
0.07564990222454071,
0.07556110620498657,
0.07499933987855911,
0.07485230267047882,
0.07445358484983444,
0.0743519589304924,
0.0743044540286064... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,216 | test | CC(C)(C)Cc1c(CC(=O)O)[nH]nc1 | [M+H]+ | null | null | 197.12845 | 20 | null | null | 6,985 | 9,152 | 0.054806 | CC1=C(C(=NO1)C)CCNC2COC2 | 0.143818 | [
"CC1=C(C(=NO1)C)CCNC2COC2",
"C1CCOC(C1)OCCN2C=CN=C2",
"CC1=CC(=NO1)CNCC2CCOC2",
"CC1=CC(=NO1)CCN2CCOCC2",
"C1CC2COCC1N2C(=O)C3CNC3",
"C1COCCN1C(=O)C23CC2CNC3",
"CC1=CC(=NO1)CNC2CCOCC2",
"C1CCOC(C1)OCCN2C=CC=N2",
"CC1=CC(=NO1)CNCC2CCCO2",
"C1CCOC(C1)CNCC2=CC=NO2",
"C1CC2CN(CC1O2)C(=O)C3CNC3",
"... | [
0.1438179463148117,
0.14361260831356049,
0.14175200462341309,
0.14057280123233795,
0.13511091470718384,
0.13499939441680908,
0.13491202890872955,
0.134264275431633,
0.13417652249336243,
0.13402998447418213,
0.1339387446641922,
0.13357387483119965,
0.13298656046390533,
0.132832869887352,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,217 | test | CC(C)(C)Cc1c(CC(=O)O)[nH]nc1 | [M+H]+ | null | null | 197.12845 | 20 | null | null | 6,610 | 9,152 | 0.060573 | CC1=C(C(=NO1)C)CCNC2COC2 | 0.141893 | [
"CC1=C(C(=NO1)C)CCNC2COC2",
"C1CCOC(C1)OCCN2C=CN=C2",
"CC1=CC(=NO1)CNCC2CCOC2",
"CC1=CC(=NO1)CCN2CCOCC2",
"CC1=C(C(=NO1)C)CNC2CCOC2",
"C1CCOC(C1)CNCC2=NOC=C2",
"C1CCOC(C1)CNCC2=CC=NO2",
"C1CN2CCC1C3(C2)CCNC(=O)O3",
"C1COCCN1C(=O)C23CC2CNC3",
"C1CCOC(C1)OCCN2C=CC=N2",
"CC(=O)NN1C(=O)CC12CCCCC2",
... | [
0.14189252257347107,
0.14135412871837616,
0.13535258173942566,
0.1349119395017624,
0.13315358757972717,
0.13256603479385376,
0.1317906528711319,
0.12986353039741516,
0.12967731058597565,
0.12931998074054718,
0.12928488850593567,
0.1290426105260849,
0.12890245020389557,
0.12799394130706787,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,218 | test | CC(C)(C)Cc1c(CC(=O)O)[nH]nc1 | [M+H]+ | null | null | 197.12845 | 60 | null | null | 4,745 | 9,152 | 0.10173 | CC1=CC(=NO1)CCN2CCOCC2 | 0.169956 | [
"CC1=CC(=NO1)CCN2CCOCC2",
"CC1=C(C(=NO1)C)CCNC2COC2",
"CC1=CC(=NO1)CNC2CCOCC2",
"CC1=CC(=NO1)CNCC2CCOC2",
"CC1=CC(=NO1)CNC2CC(C2)OC",
"C1COCCC1CNCC2=NOC=C2",
"CNC1COCCN(C1=O)C2CC=C2",
"CC1=CC(=NO1)CNCC2CCCO2",
"CC1=C(C(=NO1)C)CNC2CCOC2",
"C1CCOC(C1)OCCN2C=CN=C2",
"C=CCN1CC2(CCCNC2)OC1=O",
"CC1... | [
0.16995617747306824,
0.1692870557308197,
0.1682412177324295,
0.16667702794075012,
0.16446565091609955,
0.16315574944019318,
0.1629481017589569,
0.1623944193124771,
0.16199789941310883,
0.16194608807563782,
0.1598549783229828,
0.15940521657466888,
0.15935368835926056,
0.15931883454322815,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,219 | test | CC(C)(C)Cc1c(CC(=O)O)[nH]nc1 | [M+H]+ | null | null | 197.12845 | 30 | null | null | 4,914 | 9,152 | 0.090075 | CC1=C(C(=NO1)C)CCNC2COC2 | 0.155301 | [
"CC1=C(C(=NO1)C)CCNC2COC2",
"CC1=CC(=NO1)CCN2CCOCC2",
"C1CCOC(C1)OCCN2C=CN=C2",
"CC1=CC(=NO1)CNCC2CCOC2",
"CC1=C(C(=NO1)C)CNC2CCOC2",
"C1CCOC(C1)CNCC2=NOC=C2",
"CC1=CC(=NO1)CNC2CCOCC2",
"CC(=O)NN1C(=O)CC12CCCCC2",
"CC(=O)ON=CCC1=CCCN(C1)C",
"CC1=CC(=NO1)CNC2CC(C2)OC",
"C1COCCC1CNCC2=NOC=C2",
"... | [
0.1553005427122116,
0.14980599284172058,
0.14920830726623535,
0.1485564410686493,
0.14831455051898956,
0.14673495292663574,
0.14649544656276703,
0.14618903398513794,
0.1448589414358139,
0.14429301023483276,
0.14334779977798462,
0.14177271723747253,
0.14177021384239197,
0.1417548656463623,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,220 | test | CC(C)(C)Cc1c(CC(=O)O)[nH]nc1 | [M+H]+ | null | null | 197.12845 | 20 | null | null | 5,372 | 9,152 | 0.061128 | CC1=C(C(=NO1)C)CCNC2COC2 | 0.122701 | [
"CC1=C(C(=NO1)C)CCNC2COC2",
"CC(=O)NN1C(=O)CC12CCCCC2",
"C1CCOC(C1)OCCN2C=CN=C2",
"CCOC(=O)NN=C(C1CC1)C2CC2",
"CON=C1C(=O)NCCC12CCCC2",
"C1CCOC(C1)CNCC2=NOC=C2",
"CC1=C(C(=NO1)C)CNC2CCOC2",
"CN(C)N1C(=O)C2CCCCC2C1=O",
"C1CN2CCC1C3(C2)CCNC(=O)O3",
"CC1=CC(=NO1)CNCC2CCOC2",
"CC(=O)ON=CCC1=CCCN(C1)... | [
0.12270065397024155,
0.12253037095069885,
0.12246674299240112,
0.11758604645729065,
0.11712484806776047,
0.11673123389482498,
0.11608705669641495,
0.11598086357116699,
0.11510956287384033,
0.1148487776517868,
0.11422260105609894,
0.11420954763889313,
0.11386800557374954,
0.1135053634643554... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,221 | test | CC(C)(C)Cc1c(CC(=O)O)[nH]nc1 | [M+H]+ | null | null | 197.12845 | 60 | null | null | 4,676 | 9,152 | 0.101717 | CC1=CC(=NO1)CCN2CCOCC2 | 0.168913 | [
"CC1=CC(=NO1)CCN2CCOCC2",
"CC1=C(C(=NO1)C)CCNC2COC2",
"CC1=CC(=NO1)CNC2CCOCC2",
"CC1=CC(=NO1)CNCC2CCOC2",
"CC1=CC(=NO1)CNC2CC(C2)OC",
"CNC1COCCN(C1=O)C2CC=C2",
"C1COCCC1CNCC2=NOC=C2",
"CC1=CC(=NO1)CNCC2CCCO2",
"CC1=C(C(=NO1)C)CNC2CCOC2",
"C1CCOC(C1)OCCN2C=CN=C2",
"C=CCN1CC2(CCCNC2)OC1=O",
"CC1... | [
0.16891300678253174,
0.1683521866798401,
0.16726264357566833,
0.16567662358283997,
0.16358184814453125,
0.16225716471672058,
0.1621825397014618,
0.16133852303028107,
0.16113218665122986,
0.16097119450569153,
0.15921556949615479,
0.15852090716362,
0.1585182398557663,
0.15844953060150146,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,222 | test | CC(C)(C)Cc1c(CC(=O)O)[nH]nc1 | [M+H]+ | null | null | 197.12845 | 30 | null | null | 4,705 | 9,152 | 0.091539 | CC1=C(C(=NO1)C)CCNC2COC2 | 0.153861 | [
"CC1=C(C(=NO1)C)CCNC2COC2",
"CC1=CC(=NO1)CCN2CCOCC2",
"C1CCOC(C1)OCCN2C=CN=C2",
"CC1=CC(=NO1)CNCC2CCOC2",
"CC1=C(C(=NO1)C)CNC2CCOC2",
"CC(=O)NN1C(=O)CC12CCCCC2",
"C1CCOC(C1)CNCC2=NOC=C2",
"CC(=O)ON=CCC1=CCCN(C1)C",
"CC1=CC(=NO1)CNC2CCOCC2",
"CC1=CC(=NO1)CNC2CC(C2)OC",
"CCCC1=CC(=NN1C)C(=O)OCC",
... | [
0.15386143326759338,
0.14822840690612793,
0.14736595749855042,
0.14713363349437714,
0.14708365499973297,
0.14590537548065186,
0.14544777572155,
0.14541663229465485,
0.14516517519950867,
0.14295901358127594,
0.14266587793827057,
0.14223754405975342,
0.14065034687519073,
0.14043736457824707,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,223 | test | CC(C)(C)Cc1c(CC(=O)O)[nH]nc1 | [M+H]+ | null | null | 197.12845 | 20 | null | null | 5,062 | 9,152 | 0.063267 | CC(=O)NN1C(=O)CC12CCCCC2 | 0.122617 | [
"CC(=O)NN1C(=O)CC12CCCCC2",
"CC1=C(C(=NO1)C)CCNC2COC2",
"C1CCOC(C1)OCCN2C=CN=C2",
"CON=C1C(=O)NCCC12CCCC2",
"CCOC(=O)NN=C(C1CC1)C2CC2",
"CCCC1=CC(=NN1C)C(=O)OCC",
"CN(C)N1C(=O)C2CCCCC2C1=O",
"C1CCOC(C1)CNCC2=NOC=C2",
"CC(=O)ON=CCC1=CCCN(C1)C",
"CC1=C(C(=NO1)C)CNC2CCOC2",
"CC1=CC(=NO1)CNCC2CCOC2"... | [
0.12261693179607391,
0.12108050286769867,
0.12039171904325485,
0.11766399443149567,
0.11718547344207764,
0.11564436554908752,
0.11555720865726471,
0.11543320119380951,
0.11525802314281464,
0.1147707849740982,
0.11332592368125916,
0.11273269355297089,
0.1121559590101242,
0.11198456585407257... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,224 | test | Cc1nn(C(C)C(C)C(=O)O)c(C)c1 | [M+H-H2O]+ | null | null | 179.11789 | 20 | null | null | 6,765 | 9,152 | 0.104636 | COCCNCC1=C(C=NC=C1)OC | 0.181646 | [
"COCCNCC1=C(C=NC=C1)OC",
"CCNCCNC(=O)C1=C(OC=C1)C",
"CCNCCN1C(=O)C(=C(C1=O)C)C",
"COCCNCC1=NC=C(C=C1)OC",
"CCCNCC1=CC=C(N1)C(=O)OC",
"CC.CNOC(=O)C1=CC=C(C=C1)N",
"CCCOC(=O)C1=C(C(=NN1C)C)C",
"CNCCC1=CC=C(O1)C(=O)N(C)C",
"CC1=C(C(=O)N(C1=O)CCCNC)C",
"CCNCCNC(=O)C1=CC=C(O1)C",
"C1=COC(=C1)CCNC(=O)... | [
0.18164591491222382,
0.18054869771003723,
0.17663785815238953,
0.17469459772109985,
0.1744382381439209,
0.17408627271652222,
0.17353448271751404,
0.17306800186634064,
0.17232611775398254,
0.17069193720817566,
0.17064979672431946,
0.16918379068374634,
0.1688312143087387,
0.1682525873184204,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,225 | test | Cc1nn(C(C)C(C)C(=O)O)c(C)c1 | [M+H-H2O]+ | null | null | 179.11789 | 20 | null | null | 7,110 | 9,152 | 0.10279 | CCNCCNC(=O)C1=C(OC=C1)C | 0.174113 | [
"CCNCCNC(=O)C1=C(OC=C1)C",
"COCCNCC1=C(C=NC=C1)OC",
"CCNCCN1C(=O)C(=C(C1=O)C)C",
"CCCOC(=O)C1=C(C(=NN1C)C)C",
"CNCCC1=CC=C(O1)C(=O)N(C)C",
"CC1=C(C(=O)N(C1=O)CCCNC)C",
"CCCNCC1=CC=C(N1)C(=O)OC",
"COCCNCC1=NC=C(C=C1)OC",
"C1=COC(=C1)CCNC(=O)CCCN",
"CCC(C)(C)NC(=O)C1=CC(=NO1)C",
"CCC(CN)NC(=O)C1=C... | [
0.17411267757415771,
0.172951340675354,
0.1712029129266739,
0.17031730711460114,
0.16758200526237488,
0.16682158410549164,
0.16639792919158936,
0.1662752330303192,
0.16485898196697235,
0.16455942392349243,
0.16453401744365692,
0.16434314846992493,
0.16426244378089905,
0.16408567130565643,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,226 | test | Cc1nn(C(C)C(C)C(=O)O)c(C)c1 | [M+H-H2O]+ | null | null | 179.11789 | 60 | null | null | 5,731 | 9,152 | 0.091146 | C1=COC=C1C(=O)NCCCCCN | 0.155508 | [
"C1=COC=C1C(=O)NCCCCCN",
"C1=COC(=C1)C(=O)NCCCCCN",
"C1=CC(=O)N(C1=O)CCCCCCN",
"CC.CNOC(=O)C1=CC=C(C=C1)N",
"COCCNCC1=C(C=NC=C1)OC",
"CCNCCN1C(=O)C(=C(C1=O)C)C",
"CC1=C(C(=O)N(C1=O)CCCNC)C",
"CCNCCNC(=O)C1=C(OC=C1)C",
"CN1C=CC(=C1)CNCCC(=O)OC",
"C1CNCCC1O.C1=CC(=O)NC=C1",
"CCCNCC1=CC=C(N1)C(=O)O... | [
0.15550830960273743,
0.15260174870491028,
0.1488816887140274,
0.14811719954013824,
0.14652103185653687,
0.1456984281539917,
0.1450648009777069,
0.1432468593120575,
0.1418670415878296,
0.14093822240829468,
0.1401292383670807,
0.13979126513004303,
0.13971486687660217,
0.13912615180015564,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,227 | test | Cc1nn(C(C)C(C)C(=O)O)c(C)c1 | [M+H-H2O]+ | null | null | 179.11789 | 30 | null | null | 7,195 | 9,152 | 0.090477 | CCNCCNC(=O)C1=C(OC=C1)C | 0.171298 | [
"CCNCCNC(=O)C1=C(OC=C1)C",
"COCCNCC1=C(C=NC=C1)OC",
"CNCCCN(C)C(=O)C1=COC=C1",
"CCCOC(=O)C1=C(C(=NN1C)C)C",
"CCNCCN1C(=O)C(=C(C1=O)C)C",
"CCNCCNC(=O)C1=CC=C(O1)C",
"CNCCC1=CC=C(O1)C(=O)N(C)C",
"COCCNCC1=NC=C(C=C1)OC",
"CCNCCNC(=O)C1=C(C=CO1)C",
"CCCNCC1=CC=C(N1)C(=O)OC",
"C1=COC(=C1)CCNC(=O)CCCN... | [
0.1712982952594757,
0.16661888360977173,
0.1649649739265442,
0.16450947523117065,
0.16407153010368347,
0.16301986575126648,
0.1617814153432846,
0.1615632325410843,
0.16131171584129333,
0.160994291305542,
0.1603396087884903,
0.1600952297449112,
0.15923640131950378,
0.1588558554649353,
0.1... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,228 | test | Cc1nn(C(C)C(C)C(=O)O)c(C)c1 | [M+H-H2O]+ | null | null | 179.11789 | 20 | null | null | 7,956 | 9,152 | 0.097626 | CC1=C(C(=NO1)C)CCNC2COC2 | 0.170179 | [
"CC1=C(C(=NO1)C)CCNC2COC2",
"CC1=C(C(=NO1)C)CNC2CCOC2",
"CC1=CC(=NO1)CNCC2CCOC2",
"CCNCCN1C(=O)C(=C(C1=O)C)C",
"CN1C=CC(=C1)CNCCC(=O)OC",
"CCNCCNC(=O)C1=C(OC=C1)C",
"CC1=C(C(=O)N(C1=O)CCCNC)C",
"CCCOC(=O)C1=C(C(=NN1C)C)C",
"CC(=NOC(=O)C)C1=CCCN(C1)C",
"CCC(C)(C)NC(=O)C1=CC(=NO1)C",
"C=CC(=O)N1CC... | [
0.1701788753271103,
0.16015079617500305,
0.16006724536418915,
0.15737906098365784,
0.15554404258728027,
0.1549667865037918,
0.15467636287212372,
0.15448534488677979,
0.15396884083747864,
0.153895765542984,
0.15252946317195892,
0.15249748528003693,
0.15226735174655914,
0.15182431042194366,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,229 | test | Cc1nn(C(C)C(C)C(=O)O)c(C)c1 | [M+H-H2O]+ | null | null | 179.11789 | 60 | null | null | 3,791 | 9,152 | 0.007552 | C1=COC=C1C(=O)NCCCCCN | 0.071905 | [
"C1=COC=C1C(=O)NCCCCCN",
"C1CC1C(C(=O)O)NCCCCC#N",
"C1CCC(CC1)(CNCC(=O)O)C#N",
"C1CC(CCC1CCC#N)NC(=O)O",
"CCC1COC(CN1C(=O)CC#N)C",
"C1=COC(=C1)C(=O)NCCCCCN",
"CC.CN(C1=CC(=C)C=C(C1=O)O)N",
"CC1CC(CCN1C(=O)CC#N)OC",
"C1CC(=NO)CCC1OCCCC#N",
"C1CC1C(COC2CCOC2)(C#N)N",
"CC1(CC(CCO1)NC(=O)CC#N)C",
... | [
0.07190516591072083,
0.06506960093975067,
0.06307815760374069,
0.06204386055469513,
0.061518486589193344,
0.061067141592502594,
0.060232795774936676,
0.05964531749486923,
0.05942320078611374,
0.05904776602983475,
0.05894904583692551,
0.05829453095793724,
0.057546790689229965,
0.05683153867... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,230 | test | Cc1nn(C(C)C(C)C(=O)O)c(C)c1 | [M+H-H2O]+ | null | null | 179.11789 | 30 | null | null | 7,987 | 9,152 | 0.074994 | C1=COC(=C1)C(=O)NCCCCCN | 0.139666 | [
"C1=COC(=C1)C(=O)NCCCCCN",
"CN1C=CC(=C1)CNCCC(=O)OC",
"C1=CNC(=C1)CCNCCCC(=O)O",
"CCNCCNC(=O)C1=C(OC=C1)C",
"C1=COC=C1C(=O)NCCCCCN",
"CCNCCN1C(=O)C(=C(C1=O)C)C",
"CN1C=CC(=C1)CNCCCC(=O)O",
"C1=COC(=C1)CNCCCCC(=O)N",
"CNCCCN1C=CC=C1C(=O)OC",
"CN1C=CC=C1CNCCC(=O)OC",
"CC1=C(C(=O)N(C1=O)CCCNC)C",
... | [
0.1396661400794983,
0.13965977728366852,
0.13723574578762054,
0.13643775880336761,
0.1356857419013977,
0.1354956328868866,
0.1353907585144043,
0.13512678444385529,
0.13459306955337524,
0.13390228152275085,
0.13383609056472778,
0.13378962874412537,
0.13300955295562744,
0.1319144368171692,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,231 | test | Cc1nn(C(C)C(C)C(=O)O)c(C)c1 | [M+H-H2O]+ | null | null | 179.11789 | 20 | null | null | 8,135 | 9,152 | 0.078432 | CC1=C(C(=NO1)C)CCNC2COC2 | 0.156219 | [
"CC1=C(C(=NO1)C)CCNC2COC2",
"CC1=CC(=NO1)CNCC2CCOC2",
"CC1=C(C(=NO1)C)CNC2CCOC2",
"CC1=CC(=NO1)CNC2CC(C2)OC",
"C1CCOC(C1)OCCN2C=CN=C2",
"CN(C)N1C(=O)C2CCCCC2C1=O",
"CC(=O)NN1C(=O)CC12CCCCC2",
"CCCN1CCC2=C(C1)C(=NO2)OC",
"CC1=CC(=NO1)CCN2CCOCC2",
"CC1=CC(=NO1)CNCC2CCCO2",
"CC1=CC(=NO1)CNC2CCOCC2"... | [
0.15621882677078247,
0.14772216975688934,
0.14694999158382416,
0.14161118865013123,
0.1413133591413498,
0.14020833373069763,
0.13923078775405884,
0.13870836794376373,
0.13853424787521362,
0.13848112523555756,
0.13842962682247162,
0.13830479979515076,
0.13821029663085938,
0.1377911120653152... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,232 | test | Cc1nn(C(C)C(C)C(=O)O)c(C)c1 | [M+H]+ | null | null | 197.12845 | 20 | null | null | 8,497 | 9,152 | 0.022857 | C1CCOC(C1)OCCN2C=CN=C2 | 0.129598 | [
"C1CCOC(C1)OCCN2C=CN=C2",
"CC1=C(C(=NO1)C)CCNC2COC2",
"CC1=CC(=NO1)CNCC2CCOC2",
"CC(C1CCOC1)NCC2=CC=NO2",
"CC1=CC(=NO1)CCN2CCOCC2",
"C1CCOC(C1)OCCN2C=CC=N2",
"CC1=C(C(=NO1)C)CNC2CCOC2",
"C1CCOC(C1)CNCC2=CC=NO2",
"C1CCC(C1)(CO)NCC2=CON=C2",
"C1CN2CCC1C3(C2)CCNC(=O)O3",
"CC1C(=NOC1=O)CCC2CCCN2",
... | [
0.12959818542003632,
0.1264297366142273,
0.1235998123884201,
0.12161567807197571,
0.1212698370218277,
0.11883305758237839,
0.11676766723394394,
0.11634446680545807,
0.11572571098804474,
0.11464487761259079,
0.11337140202522278,
0.11287089437246323,
0.11264373362064362,
0.112569160759449,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,233 | test | Cc1nn(C(C)C(C)C(=O)O)c(C)c1 | [M+H]+ | null | null | 197.12845 | 20 | null | null | 8,106 | 9,152 | 0.020366 | C1CCOC(C1)OCCN2C=CN=C2 | 0.113008 | [
"C1CCOC(C1)OCCN2C=CN=C2",
"C1CC1OC(=O)N2CC3CCNC3C2",
"C1CN2CCC1C3(C2)CCNC(=O)O3",
"C1CC(C1)N2C(=O)OCC23CCNC3",
"C1CC1NC(=O)OC2CN3CCC2C3",
"C1CN(OC1)C(=O)C2CC3CCC2N3",
"C1CN2CCC1C3(C2)CC(=NO3)CO",
"CC1=C(C(=NO1)C)CCNC2COC2",
"C1CC2COCC1N2C(=O)C3CNC3",
"C1CCOC(C1)OCCN2C=CC=N2",
"C1CC2CN(CC1O2)C(=O... | [
0.11300770193338394,
0.11223102360963821,
0.11184509843587875,
0.11114911735057831,
0.10890448093414307,
0.10740840435028076,
0.10525956004858017,
0.1051543653011322,
0.10505330562591553,
0.10401969403028488,
0.10378245264291763,
0.10328097641468048,
0.1031997948884964,
0.10314030945301056... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,234 | test | Cc1nn(C(C)C(C)C(=O)O)c(C)c1 | [M+H]+ | null | null | 197.12845 | 60 | null | null | 7,887 | 9,152 | -0.031566 | COC1CCC(CC1)ON2CC2C#N | 0.08144 | [
"COC1CCC(CC1)ON2CC2C#N",
"C1CC1C(COC2CCOC2)(C#N)N",
"C=CCN1C(=O)CC2(O1)CCNCC2",
"CC1C(CCO1)(C#N)N2CCOCC2",
"C1CC(COC1)(C#N)N2CCOCC2",
"CC1=CC(=NO1)COC2CCNCC2",
"C1CC(COC1)(C#N)C2(CCNC2)O",
"C1CNCC1(C2(CCOCC2)C#N)O",
"C1=COC=C1C(=O)NCCCCCN",
"C1COCCC12CC(CCO2)(C#N)N",
"CNC1COC2(O1)CCC(CC2)C#N",
... | [
0.08143965899944305,
0.06947804242372513,
0.06822497397661209,
0.06362465023994446,
0.06154558062553406,
0.06131386011838913,
0.060539547353982925,
0.059994570910930634,
0.05833795666694641,
0.05753684416413307,
0.0572873055934906,
0.057261839509010315,
0.057257138192653656,
0.056842826306... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,235 | test | Cc1nn(C(C)C(C)C(=O)O)c(C)c1 | [M+H]+ | null | null | 197.12845 | 30 | null | null | 8,577 | 9,152 | 0.051671 | CC1=C(C(=NO1)C)CCNC2COC2 | 0.150835 | [
"CC1=C(C(=NO1)C)CCNC2COC2",
"C1CCOC(C1)OCCN2C=CN=C2",
"CC1=CC(=NO1)CNCC2CCOC2",
"CC1=CC(=NO1)CCN2CCOCC2",
"CC1=C(C(=NO1)C)CNC2CCOC2",
"CC1=CC(=NO1)CNC2CCOCC2",
"C1CCOC(C1)CNCC2=CC=NO2",
"C1CCOC(C1)CNCC2=NOC=C2",
"CC1=CC(=NO1)CNC2CC(C2)OC",
"C1CCOC(C1)OCCN2C=CC=N2",
"CC1C(=NOC1=O)CCC2CCCN2",
"C... | [
0.15083494782447815,
0.14657385647296906,
0.14511173963546753,
0.14295543730258942,
0.14138437807559967,
0.13748705387115479,
0.1373799443244934,
0.13731077313423157,
0.1356857717037201,
0.1352653205394745,
0.1347765475511551,
0.13404934108257294,
0.1339314877986908,
0.1335514783859253,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,236 | test | Cc1nn(C(C)C(C)C(=O)O)c(C)c1 | [M+H]+ | null | null | 197.12845 | 20 | null | null | 7,550 | 9,152 | 0.030451 | C1CN2CCC1C3(C2)CCNC(=O)O3 | 0.10795 | [
"C1CN2CCC1C3(C2)CCNC(=O)O3",
"C1CCOC(C1)OCCN2C=CN=C2",
"C1CC(C1)N2C(=O)OCC23CCNC3",
"CC(=O)NN1C(=O)CC12CCCCC2",
"C1CC1OC(=O)N2CC3CCNC3C2",
"C1CN(OC1)C(=O)C2CC3CCC2N3",
"CC1=C(C(=NO1)C)CCNC2COC2",
"CCOC(=O)NN=C(C1CC1)C2CC2",
"CN(C)N1C(=O)C2CCCCC2C1=O",
"C1CC1NC(=O)OC2CN3CCC2C3",
"C1CC1OC(=O)N2C3C... | [
0.10794998705387115,
0.10740938037633896,
0.10526346415281296,
0.1048920750617981,
0.10371872037649155,
0.10359400510787964,
0.10339383780956268,
0.102693110704422,
0.10152880102396011,
0.10121811926364899,
0.10072880983352661,
0.10034386813640594,
0.09972333163022995,
0.09962064027786255,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,237 | test | Cc1nn(C(C)C(C)C(=O)O)c(C)c1 | [M+H]+ | null | null | 197.12845 | 60 | null | null | 7,266 | 9,152 | -0.042284 | COC1CCC(CC1)ON2CC2C#N | 0.061185 | [
"COC1CCC(CC1)ON2CC2C#N",
"C1CC1C(COC2CCOC2)(C#N)N",
"C1CC1(CC#N)CNCCCC(=O)O",
"C1C(=CCCCCCN)C(=O)NC1=O",
"C=CCN1C(=O)CC2(O1)CCNCC2",
"C#CCCC(=O)NCC1CNCCO1",
"CC1C(CCO1)(C#N)N2CCOCC2",
"C1CC(COC1)(C#N)N2CCOCC2",
"C1=COC=C1C(=O)NCCCCCN",
"C1CCCC#COC(=O)NNCCC1",
"C1CC(COC1)(C#N)C2(CCNC2)O",
"CNC1... | [
0.06118493899703026,
0.047748830169439316,
0.04518245905637741,
0.045108065009117126,
0.043634090572595596,
0.04251452535390854,
0.04177011549472809,
0.041409462690353394,
0.039742611348629,
0.03931059688329697,
0.039250098168849945,
0.039245475083589554,
0.03859519585967064,
0.03803161531... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,238 | test | Cc1nn(C(C)C(C)C(=O)O)c(C)c1 | [M+H]+ | null | null | 197.12845 | 30 | null | null | 8,598 | 9,152 | 0.053137 | CC1=C(C(=NO1)C)CCNC2COC2 | 0.14467 | [
"CC1=C(C(=NO1)C)CCNC2COC2",
"CC1=CC(=NO1)CCN2CCOCC2",
"CC1=CC(=NO1)CNCC2CCOC2",
"C1CCOC(C1)OCCN2C=CN=C2",
"CC1=CC(=NO1)CNC2CCOCC2",
"CC(=O)NN1C(=O)CC12CCCCC2",
"CN(C)N1C(=O)C2CCCCC2C1=O",
"CC1=C(C(=NO1)C)CNC2CCOC2",
"CC1=CC(=NO1)CNC2CC(C2)OC",
"C1COCCN1C(=O)C23CC2CNC3",
"CC1=CC(=NO1)CNCC2CCCO2",... | [
0.1446700096130371,
0.14282691478729248,
0.14267857372760773,
0.14084474742412567,
0.13975128531455994,
0.13816902041435242,
0.1371397078037262,
0.13705311715602875,
0.1369139850139618,
0.13666361570358276,
0.1352342665195465,
0.13511349260807037,
0.13484859466552734,
0.134452685713768,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,239 | test | Cc1nn(C(C)C(C)C(=O)O)c(C)c1 | [M+H]+ | null | null | 197.12845 | 20 | null | null | 7,465 | 9,152 | 0.030367 | CC(=O)NN1C(=O)CC12CCCCC2 | 0.105359 | [
"CC(=O)NN1C(=O)CC12CCCCC2",
"CON=C1C(=O)NCCC12CCCC2",
"C1CN2CCC1C3(C2)CCNC(=O)O3",
"CCOC(=O)NN=C(C1CC1)C2CC2",
"C1CC(C1)N2C(=O)OCC23CCNC3",
"CN(C)N1C(=O)C2CCCCC2C1=O",
"C1CCOC(C1)OCCN2C=CN=C2",
"CCCCC1CC12C(=O)N(C(=O)N2)C",
"CCCC1CCCC12C(=O)NC(=O)N2",
"C1CC1OC(=O)N2CC3CCNC3C2",
"CC(=CC(=O)NNC(=O... | [
0.10535864531993866,
0.10248048603534698,
0.10198907554149628,
0.10139814019203186,
0.10080616176128387,
0.100774846971035,
0.09960882365703583,
0.09855824708938599,
0.09850959479808807,
0.09839005768299103,
0.09835396707057953,
0.09778626263141632,
0.09725536406040192,
0.09646480530500412... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,240 | test | O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | [M-H]- | null | null | 243.08089 | 20 | null | null | 3,317 | 3,915 | 0.039559 | O=C(O)c1nc(CNCCCCCO)cs1 | 0.117463 | [
"O=C(O)c1nc(CNCCCCCO)cs1",
"O=[N+]([O-])c1cc(CNCCCCCO)cs1",
"COc1ccc(CN)c(N(C)S(C)(=O)=O)c1",
"CSCc1ccc(CNCCOC(N)=O)o1",
"Cc1cccc(OCCN(C)S(N)(=O)=O)c1",
"CC1CC(C#N)(C(=O)NCCS(C)(=O)=O)C1",
"C#CCNC(=O)C1CCN(S(C)(=O)=O)CC1",
"CC.Cc1ccc(S(=O)(=O)NC(N)=O)cc1",
"CC1(C#N)CCN(C(=O)CS(C)(=O)=O)CC1",
"CCNC... | [
0.11746308207511902,
0.11413680016994476,
0.11149996519088745,
0.11061058938503265,
0.10863832384347916,
0.10676562786102295,
0.10650037229061127,
0.10639782249927521,
0.10417819023132324,
0.10369224846363068,
0.10338500142097473,
0.10259650647640228,
0.10259392857551575,
0.102523267269134... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,241 | test | O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | [M-H]- | null | null | 243.08089 | 20 | null | null | 2,866 | 3,915 | 0.038265 | COc1ccc(CN)c(N(C)S(C)(=O)=O)c1 | 0.105292 | [
"COc1ccc(CN)c(N(C)S(C)(=O)=O)c1",
"O=C(O)c1nc(CNCCCCCO)cs1",
"O=[N+]([O-])c1cc(CNCCCCCO)cs1",
"CC.Cc1ccc(S(=O)(=O)NC(N)=O)cc1",
"CC1CC(C#N)(C(=O)NCCS(C)(=O)=O)C1",
"C#CCNC(=O)C1CCN(S(C)(=O)=O)CC1",
"Cc1cccc(OCCN(C)S(N)(=O)=O)c1",
"CC1(C#N)CCN(C(=O)CS(C)(=O)=O)CC1",
"CCNCc1ccc(OC)c(S(N)(=O)=O)c1",
... | [
0.1052924320101738,
0.10424106568098068,
0.10046344995498657,
0.09902007132768631,
0.09845228493213654,
0.09842664003372192,
0.09792134910821915,
0.09697435051202774,
0.09647828340530396,
0.0963115394115448,
0.09604611992835999,
0.09508024156093597,
0.09447330236434937,
0.09323178231716156... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,242 | test | O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | [M-H]- | null | null | 243.08089 | 60 | null | null | 3,344 | 3,915 | 0.025447 | O=C(O)c1nc(CNCCCCCO)cs1 | 0.10709 | [
"O=C(O)c1nc(CNCCCCCO)cs1",
"COc1ccc(CN)c(N(C)S(C)(=O)=O)c1",
"O=[N+]([O-])c1cc(CNCCCCCO)cs1",
"CSCc1ccc(CNCCOC(N)=O)o1",
"Cc1cccc(OCCN(C)S(N)(=O)=O)c1",
"C=CCC(C)NCc1ccc(S(N)(=O)=O)o1",
"COCc1ccc(N)c(N(C)S(C)(=O)=O)c1",
"C#CCNC(=O)C1CCN(S(C)(=O)=O)CC1",
"CC1CC(C#N)(C(=O)NCCS(C)(=O)=O)C1",
"O=[N+](... | [
0.10709042102098465,
0.10395263135433197,
0.10331914573907852,
0.10246756672859192,
0.09519728273153305,
0.09445297718048096,
0.09426506608724594,
0.09422522038221359,
0.0942230224609375,
0.09385886043310165,
0.09313510358333588,
0.09251394867897034,
0.09139332175254822,
0.0909709408879280... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,243 | test | O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | [M-H]- | null | null | 243.08089 | 30 | null | null | 2,254 | 3,915 | 0.03644 | COc1ccc(CN)c(N(C)S(C)(=O)=O)c1 | 0.095578 | [
"COc1ccc(CN)c(N(C)S(C)(=O)=O)c1",
"C#CCNC(=O)C1CCN(S(C)(=O)=O)CC1",
"CC1CC(C#N)(C(=O)NCCS(C)(=O)=O)C1",
"O=C(O)c1nc(CNCCCCCO)cs1",
"CCNCc1ccc(OC)c(S(N)(=O)=O)c1",
"CC.Cc1ccc(S(=O)(=O)NC(N)=O)cc1",
"COCc1ccc(N)c(N(C)S(C)(=O)=O)c1",
"CC1(C#N)CCN(C(=O)CS(C)(=O)=O)CC1",
"C=CCC(C)NCc1ccc(S(N)(=O)=O)o1",
... | [
0.09557762742042542,
0.08997751772403717,
0.08910590410232544,
0.08803249150514603,
0.0878741443157196,
0.08758148550987244,
0.08755427598953247,
0.08748050034046173,
0.08713875710964203,
0.08536923676729202,
0.08454549312591553,
0.08439019322395325,
0.08412422239780426,
0.0840904936194419... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,244 | test | O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | [M-H]- | null | null | 243.08089 | 20 | null | null | 2,457 | 3,915 | 0.041762 | COc1ccc(CN)c(N(C)S(C)(=O)=O)c1 | 0.100408 | [
"COc1ccc(CN)c(N(C)S(C)(=O)=O)c1",
"O=C(O)c1nc(CNCCCCCO)cs1",
"C#CCNC(=O)C1CCN(S(C)(=O)=O)CC1",
"CC.Cc1ccc(S(=O)(=O)NC(N)=O)cc1",
"CC1CC(C#N)(C(=O)NCCS(C)(=O)=O)C1",
"O=[N+]([O-])c1cc(CNCCCCCO)cs1",
"Cc1cccc(OCCN(C)S(N)(=O)=O)c1",
"NC(=S)C1(C(=O)N2CC(O)C(O)C2)CCC1",
"CC1(C#N)CCN(C(=O)CS(C)(=O)=O)CC1"... | [
0.10040809214115143,
0.09640784561634064,
0.09491541236639023,
0.09457084536552429,
0.09405966103076935,
0.09401567280292511,
0.09296000003814697,
0.09287886321544647,
0.09258539229631424,
0.09244993329048157,
0.09234482795000076,
0.0919794961810112,
0.09184553474187851,
0.0903067141771316... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,245 | test | O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | [M+H-H2O]+ | null | null | 227.08488 | 20 | null | null | 862 | 3,915 | 0.03046 | NC(=S)C1(C(=O)N2CC(O)C(O)C2)CCC1 | 0.124218 | [
"NC(=S)C1(C(=O)N2CC(O)C(O)C2)CCC1",
"C.O=c1ccn(C2CCC(CS)O2)c(=O)[nH]1",
"CC1CC(NCc2ccc(S(N)(=O)=O)o2)C1",
"CC1CCN(S(=O)(=O)c2c[nH]c(CO)c2)C1",
"CC1(NCc2ccc(S(N)(=O)=O)o2)CCC1",
"CC1CN(S(=O)(=O)c2ccco2)CCC1N",
"CN(C)S(=O)(=O)c1cc(CO)n(C2CC2)c1",
"CC1(CNCc2ccc(S(N)(=O)=O)o2)CC1",
"CC1CCN(S(=O)(=O)c2cc... | [
0.1242176815867424,
0.11707380414009094,
0.11688923090696335,
0.11659963428974152,
0.1140315905213356,
0.10998101532459259,
0.10903161764144897,
0.10895143449306488,
0.10859894752502441,
0.108205147087574,
0.10811774432659149,
0.10682039707899094,
0.10568313300609589,
0.10546733438968658,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,246 | test | O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | [M+H-H2O]+ | null | null | 227.08488 | 20 | null | null | 977 | 3,915 | 0.052306 | CC1CCN(S(=O)(=O)c2ccc(CN)o2)C1 | 0.141242 | [
"CC1CCN(S(=O)(=O)c2ccc(CN)o2)C1",
"CC1CCN(S(=O)(=O)c2c[nH]c(CO)c2)C1",
"CC1NCCN(S(=O)(=O)c2ccco2)C1C",
"Cc1cc(CS(=O)(=O)NC2CCCC2)no1",
"CC1CCN(S(=O)(=O)c2cc[nH]c2)CC1O",
"CC1(CN)CCN(S(=O)(=O)c2ccco2)C1",
"CS(=O)(=O)C1CCCC(n2cc(O)cn2)C1",
"Cc1ccc(S(=O)N2CCOCC2)cn1.O",
"CC1CCN(S(=O)(=O)c2cc[nH]c2)C1CO... | [
0.14124180376529694,
0.13574494421482086,
0.13233686983585358,
0.13189774751663208,
0.13165247440338135,
0.1307375580072403,
0.13047979772090912,
0.12925219535827637,
0.12838436663150787,
0.1282927393913269,
0.12801091372966766,
0.1273079365491867,
0.12721380591392517,
0.12668415904045105,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
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