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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
504,547 | test | CN(C)C(C)(C(=O)O)c1ccc(F)cc1 | [M+H]+ | null | null | 212.10813 | 15 | null | null | 553 | 3,525 | -0.055727 | COC(=O)C1C2C3CC(C2(CN1)F)C=C3 | -0.000568 | [
"COC(=O)C1C2C3CC(C2(CN1)F)C=C3",
"C1CC1C(C(C2=C(C=C(C=C2)O)F)N)O",
"CC.C1C2=C(CN1C(=O)O)C(=CC=C2)F",
"CC1=CC2=C(C=C1C(CN)F)OCCO2",
"CC1C(C(C(N1)C2=CC=C(C=C2)F)O)O",
"C1CC1C(C(C2=CC(=C(C=C2)O)F)N)O",
"CC(C)(C1=CC2=C(C=C1CF)OCO2)N",
"CC1=CC2=C(C=C1C(CNC)F)OCO2",
"CC(C)(CC1=C(C2=C(C=C1)OCO2)F)N",
"CC... | [
-0.0005684942007064819,
-0.0060464199632406235,
-0.00812369305640459,
-0.011526254005730152,
-0.013116654939949512,
-0.0170859657227993,
-0.0174080990254879,
-0.019189290702342987,
-0.019327176734805107,
-0.02060152031481266,
-0.020679771900177002,
-0.021735573187470436,
-0.02185860462486744... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,548 | test | CN(C)C(C)(C(=O)O)c1ccc(F)cc1 | [M+H]+ | null | null | 212.10813 | 20 | null | null | 389 | 3,525 | -0.046579 | COC(=O)C1C2C3CC(C2(CN1)F)C=C3 | 0.001344 | [
"COC(=O)C1C2C3CC(C2(CN1)F)C=C3",
"C1CC1C(C(C2=C(C=C(C=C2)O)F)N)O",
"CC1=CC2=C(C=C1C(CN)F)OCCO2",
"CC.C1C2=C(CN1C(=O)O)C(=CC=C2)F",
"CC1C(C(C(N1)C2=CC=C(C=C2)F)O)O",
"CC1=CC2=C(C=C1C(CNC)F)OCO2",
"CC(C)(C1=CC2=C(C=C1CF)OCO2)N",
"C1CC1C(C(C2=CC(=C(C=C2)O)F)N)O",
"CC(C)(CC1=C(C2=C(C=C1)OCO2)F)N",
"CC... | [
0.0013435743749141693,
-0.00597958080470562,
-0.007358877919614315,
-0.007659852504730225,
-0.010338231921195984,
-0.011956397444009781,
-0.013469351455569267,
-0.015132224187254906,
-0.016237996518611908,
-0.016381166875362396,
-0.0164836086332798,
-0.017683332785964012,
-0.0180192105472087... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,549 | test | CN(C)C(C)(C(=O)O)c1ccc(F)cc1 | [M+H]+ | null | null | 212.10813 | 60 | null | null | 364 | 3,525 | -0.017735 | CCOC(=O)C1(CC2(C1)CC(C2)F)C#N | 0.028695 | [
"CCOC(=O)C1(CC2(C1)CC(C2)F)C#N",
"CNCCC1=C2C(=CC(=C1)CF)OCO2",
"C1CC2=CN(C=C2C(=O)C1)CC(CF)O",
"COC(=O)C1C2C3CC(C2(CN1)F)C=C3",
"CC(C)(C1=C2C(=CC(=C1)CF)OCO2)N",
"CC1=CC2=C(C=C1C(CNC)F)OCO2",
"C1=CC(=CC=C1C(=O)CNCCCO)F",
"CNCCC1=CC2=C(C=C1CF)OCO2",
"CC1=CC(=CO1)C(=O)N2CCCC2CF",
"C1COCCN1.C1=CC(=CC... | [
0.02869459241628647,
0.015602159313857555,
0.014863075688481331,
0.012794987298548222,
0.011513601057231426,
0.010817487724125385,
0.008274136111140251,
0.0073349978774785995,
0.007137288339436054,
0.006993800401687622,
0.006894513964653015,
0.006166944280266762,
0.005766763351857662,
0.00... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,550 | test | CN(C)C(C)(C(=O)O)c1ccc(F)cc1 | [M+H]+ | null | null | 212.10813 | 15 | null | null | 570 | 3,525 | -0.056958 | COC(=O)C1C2C3CC(C2(CN1)F)C=C3 | -0.00086 | [
"COC(=O)C1C2C3CC(C2(CN1)F)C=C3",
"C1CC1C(C(C2=C(C=C(C=C2)O)F)N)O",
"CC.C1C2=C(CN1C(=O)O)C(=CC=C2)F",
"CC1=CC2=C(C=C1C(CN)F)OCCO2",
"CC1C(C(C(N1)C2=CC=C(C=C2)F)O)O",
"C1CC1C(C(C2=CC(=C(C=C2)O)F)N)O",
"CC(C)(C1=CC2=C(C=C1CF)OCO2)N",
"CC1=CC2=C(C=C1C(CNC)F)OCO2",
"CC(C)(CC1=C(C2=C(C=C1)OCO2)F)N",
"CC... | [
-0.0008602645248174667,
-0.006409375928342342,
-0.008534811437129974,
-0.011906097643077374,
-0.013439884409308434,
-0.017443154007196426,
-0.017799975350499153,
-0.019625984132289886,
-0.019993135705590248,
-0.021049484610557556,
-0.021234886720776558,
-0.021795645356178284,
-0.022280167788... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,551 | test | CN(C)C(C)(C(=O)O)c1ccc(F)cc1 | [M+H]+ | null | null | 212.10813 | 20 | null | null | 421 | 3,525 | -0.048362 | COC(=O)C1C2C3CC(C2(CN1)F)C=C3 | 0.000623 | [
"COC(=O)C1C2C3CC(C2(CN1)F)C=C3",
"C1CC1C(C(C2=C(C=C(C=C2)O)F)N)O",
"CC1=CC2=C(C=C1C(CN)F)OCCO2",
"CC.C1C2=C(CN1C(=O)O)C(=CC=C2)F",
"CC1C(C(C(N1)C2=CC=C(C=C2)F)O)O",
"CC1=CC2=C(C=C1C(CNC)F)OCO2",
"CC(C)(C1=CC2=C(C=C1CF)OCO2)N",
"C1CC1C(C(C2=CC(=C(C=C2)O)F)N)O",
"CC1=CC2=C(C=C1C(C)(CN)F)OCO2",
"CC(C... | [
0.0006230305880308151,
-0.00668648537248373,
-0.008107418194413185,
-0.008428888395428658,
-0.011006544344127178,
-0.012863867916166782,
-0.014239797368645668,
-0.01589297130703926,
-0.017207015305757523,
-0.017363371327519417,
-0.01740110106766224,
-0.01879379153251648,
-0.01910349354147911... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,552 | test | Cc1c(CCN)c2c(ccc(O)c2)[nH]1 | [M+H]+ | null | null | 191.11789 | 20 | null | null | 3,840 | 9,677 | 0.053354 | Cc1cc2c(cn1)CC(C)C(=O)N2C | 0.145072 | [
"Cc1cc2c(cn1)CC(C)C(=O)N2C",
"CC1=CC=C2CC(=C1)N(C)C(=O)N2C",
"Cc1cc2c(cn1)C(C)(C)C(=O)N2C",
"Cc1ccc2c(c1C)n(C)c(=O)n2C",
"CN1c2ccccc2C2(O)CCNC12",
"Cc1cc2c(cc1C)n(C)c(=O)n2C",
"Cc1cnc2c(c1)C(C)(C)C(=O)N2C",
"Cn1[nH]c(=O)c2c1C13CCC2C1(C)C3",
"Cc1cnc2c(c1)N(C)C1(COC1)C2",
"Cc1cccc2c1N(C)C(C)C(=O)N2"... | [
0.1450718641281128,
0.14091281592845917,
0.13704358041286469,
0.13418269157409668,
0.13380901515483856,
0.13351720571517944,
0.1327066272497177,
0.13203898072242737,
0.13199178874492645,
0.13069452345371246,
0.12944118678569794,
0.12934169173240662,
0.1292063444852829,
0.12907135486602783,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,553 | test | Cc1c(CCN)c2c(ccc(O)c2)[nH]1 | [M+H]+ | null | null | 191.11789 | 20 | null | null | 3,912 | 9,677 | 0.054027 | Cc1cc2c(cn1)CC(C)C(=O)N2C | 0.139741 | [
"Cc1cc2c(cn1)CC(C)C(=O)N2C",
"CC1=CC=C2CC(=C1)N(C)C(=O)N2C",
"CN1c2ccccc2C2(O)CCNC12",
"Cc1cc2c(cn1)C(C)(C)C(=O)N2C",
"Cc1ccc2c(c1C)n(C)c(=O)n2C",
"Cc1cc2c(cc1C)n(C)c(=O)n2C",
"CN1c2ccccc2C2(N)CCOC12",
"Cc1cccc2c1N(C)C(C)C(=O)N2",
"Cc1cnc2c(c1)N(C)C1(COC1)C2",
"Cc1cnc2c(c1)C(C)(C)C(=O)N2C",
"Cc1... | [
0.13974054157733917,
0.13722842931747437,
0.13079994916915894,
0.13038398325443268,
0.1294114738702774,
0.12853096425533295,
0.12838545441627502,
0.1270514279603958,
0.1268196552991867,
0.1264394372701645,
0.12616455554962158,
0.12551775574684143,
0.12505000829696655,
0.1242288127541542,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,554 | test | Cc1c(CCN)c2c(ccc(O)c2)[nH]1 | [M+H]+ | null | null | 191.11789 | 15 | null | null | 5,978 | 9,677 | 0.039474 | OC(c1cnccn1)C1C2CCCC21 | 0.122679 | [
"OC(c1cnccn1)C1C2CCCC21",
"OC(c1cncnc1)C1C2CCCC21",
"O=c1[nH]ccn1C1C2C3CCC(C3)C21",
"CC(c1nc2ccccc2o1)N(C)C",
"NC(=O)Nc1cccc2c1CCCC2",
"O=C1CCCC2c3[nH]ccc3CCN12",
"CCCC(C)c1nc2ncccc2o1",
"CCCC(N)c1cc2occc2cn1",
"NC(=O)Nc1ccc2c(c1)CCCC2",
"CC(C)(C)Cc1cnc2occc2n1",
"CCCC1(C)C(=O)Nc2cccnc21",
"CC... | [
0.12267862260341644,
0.11887020617723465,
0.11871016770601273,
0.11863287538290024,
0.11786321550607681,
0.11418329179286957,
0.11390458792448044,
0.1125546246767044,
0.11145634949207306,
0.10991808772087097,
0.10969289392232895,
0.10864505171775818,
0.10836710780858994,
0.1082431524991989... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,555 | test | Cc1c(CCN)c2c(ccc(O)c2)[nH]1 | [M+H]+ | null | null | 191.11789 | 60 | null | null | 2,883 | 9,677 | 0.077188 | Cc1cc2c(cn1)CC(C)C(=O)N2C | 0.161267 | [
"Cc1cc2c(cn1)CC(C)C(=O)N2C",
"Cc1cc2c(cn1)C(C)(C)C(=O)N2C",
"Cc1ccc2c(c1C)n(C)c(=O)n2C",
"Cc1cc2c(cc1C)n(C)c(=O)n2C",
"Cc1cnc2c(c1)C(C)(C)C(=O)N2C",
"CCc1cccc2c1n(C)c(=O)n2C",
"Cc1cc2c(nc1C)N(C)C(=O)C2C",
"Cc1cc2c(cn1)CC(C)N(C=O)C2",
"Cc1cccc2c1NC(C)C(=O)N2C",
"CC1=CC=C2CC(=C1)N(C)C(=O)N2C",
"Cn... | [
0.16126686334609985,
0.1547812968492508,
0.15192937850952148,
0.15091876685619354,
0.14985425770282745,
0.14828097820281982,
0.14746247231960297,
0.14690540730953217,
0.14605723321437836,
0.14511948823928833,
0.14496999979019165,
0.14490988850593567,
0.1437026560306549,
0.1436784416437149,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,556 | test | Cc1c(CCN)c2c(ccc(O)c2)[nH]1 | [M+H]+ | null | null | 191.11789 | 20 | null | null | 5,873 | 9,677 | 0.040182 | OC(c1cnccn1)C1C2CCCC21 | 0.123443 | [
"OC(c1cnccn1)C1C2CCCC21",
"OC(c1cncnc1)C1C2CCCC21",
"CC(c1nc2ccccc2o1)N(C)C",
"O=c1[nH]ccn1C1C2C3CCC(C3)C21",
"NC(=O)Nc1cccc2c1CCCC2",
"O=C1CCCC2c3[nH]ccc3CCN12",
"CCCC(C)c1nc2ncccc2o1",
"CCCC(N)c1cc2occc2cn1",
"NC(=O)Nc1ccc2c(c1)CCCC2",
"CCCC1(C)C(=O)Nc2cccnc21",
"CC(C)(C)Cc1cnc2occc2n1",
"CO... | [
0.12344251573085785,
0.11948902904987335,
0.11934705823659897,
0.11928270757198334,
0.11635112017393112,
0.11430453509092331,
0.11316889524459839,
0.11217803508043289,
0.11031687259674072,
0.10973252356052399,
0.1094207689166069,
0.10879217088222504,
0.10837141424417496,
0.1082180812954902... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,557 | test | O=c1cccc2[C@H]3CNC[C@H](C3)Cn21 | [M+H]+ | null | null | 191.11789 | 20 | null | null | 3,784 | 9,677 | 0.071151 | CC1=CC=C2CC(=C1)N(C)C(=O)N2C | 0.145579 | [
"CC1=CC=C2CC(=C1)N(C)C(=O)N2C",
"Cc1cc2c(cn1)CC(C)C(=O)N2C",
"OC1(c2cncnc2)CC2CCC1C2",
"Cc1cnc2c(c1)N(C)C1(COC1)C2",
"Cc1cnc(C=C2CN3CCC2C3)o1",
"c1cnc2c(c1)CCN(CC1CO1)C2",
"OC(c1cncnc1)C1CC2CC2C1",
"OC(c1cnccn1)C1CC2CC2C1",
"OC1(c2cnccn2)CC2CCC1C2",
"c1cc2c(cn1)CCN(CC1CO1)C2",
"CN1c2cccc(O)c2NCC... | [
0.14557889103889465,
0.14504162967205048,
0.14193779230117798,
0.14126387238502502,
0.13939449191093445,
0.13933858275413513,
0.1389903724193573,
0.13894426822662354,
0.13887572288513184,
0.13735713064670563,
0.13684670627117157,
0.13674767315387726,
0.13640446960926056,
0.1363848000764846... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,558 | test | O=c1cccc2[C@H]3CNC[C@H](C3)Cn21 | [M+H]+ | null | null | 191.11789 | 20 | null | null | 598 | 9,677 | 0.066653 | CC1=CC=C2CC(=C1)N(C)C(=O)N2C | 0.123132 | [
"CC1=CC=C2CC(=C1)N(C)C(=O)N2C",
"CN1c2ccccc2C2(O)CCNC12",
"CN1c2cccc(O)c2NCC12CC2",
"OC1(c2cncnc2)CC2CCC1C2",
"COC1=CC(=C2C=CC=C2)N(C)N1C",
"O=C1CCN(C23CC2C=CC=N3)CC1",
"OC(c1cncnc1)C1CC2CC2C1",
"C1=Cc2ccnn2C=CC1.CC(C)=O",
"OC1(c2cnccn2)CC2CCC1C2",
"Cn1[nH]c(=O)c2c1C13CCC2C1(C)C3",
"CN1c2ccccc2C... | [
0.12313228845596313,
0.11869225651025772,
0.11699442565441132,
0.1167939081788063,
0.11376953125,
0.11242252588272095,
0.11001037061214447,
0.10901501774787903,
0.10869564116001129,
0.10805980116128922,
0.10789336264133453,
0.1077904999256134,
0.10747766494750977,
0.10695797204971313,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,559 | test | O=c1cccc2[C@H]3CNC[C@H](C3)Cn21 | [M+H]+ | null | null | 191.11789 | 60 | null | null | 2,071 | 9,677 | 0.016119 | Cc1cc(O)c2[nH]c(C)c(CN)c2c1 | 0.106675 | [
"Cc1cc(O)c2[nH]c(C)c(CN)c2c1",
"[H]c1c([H])c([H])c2c(c(CCN)cn2OC)c1[H]",
"Cc1ccc(C)c2c1C(N)C(=O)N2C",
"[H]C1C(C)=C(N)c2c1cc(C)n(C)c2=O",
"Cc1cc(O)c2cc(CN)n(C)c2c1",
"CC1=CCCc2c1cc(C(N)=O)n2C",
"CC(C)(C)c1cc2cccn(O)c-2n1",
"CCn1nc(C)c2c1C=C(C)C(=O)C2",
"CC1CCc2cccc(C(N)=O)c2N1",
"Cc1cc2[nH]c(C)c(CN... | [
0.1066751480102539,
0.099993497133255,
0.09803105145692825,
0.09676698595285416,
0.09603511542081833,
0.0953400582075119,
0.0927230715751648,
0.09239616245031357,
0.08986320346593857,
0.08844846487045288,
0.08828873932361603,
0.08574061095714569,
0.08534718304872513,
0.08499976247549057,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,560 | test | O=c1cccc2[C@H]3CNC[C@H](C3)Cn21 | [M+H]+ | null | null | 191.11789 | 20 | null | null | 1,938 | 9,677 | 0.056666 | CON=C1CCc2ccccc2N1C | 0.114552 | [
"CON=C1CCc2ccccc2N1C",
"OC(c1cncnc1)C1CC2CC2C1",
"C=CC(=O)N1Cc2cccn2C(C)C1",
"O=Cc1cnn(C2CC3CCC2C3)c1",
"NC(Cc1ccc2c(c1)CCC2)=NO",
"C1=NN(CCOc2ccccc2)CC1",
"OC1CCN2CCNc3cccc1c32",
"OC(c1cnccn1)C1CC2CC2C1",
"O=NC1CCN(Cc2ccccc2)C1",
"O=C1C=CC(=NN2CCCCC2)C=C1",
"CC1=CC(C)(C)C=C(C)c2nonc21",
"O=C1... | [
0.11455249786376953,
0.11031363159418106,
0.10800045728683472,
0.10789917409420013,
0.10660948604345322,
0.10630711168050766,
0.10541894286870956,
0.10495615005493164,
0.10493896156549454,
0.10472199320793152,
0.10466107726097107,
0.10390723496675491,
0.10390334576368332,
0.103448890149593... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,561 | test | O=c1cccc2[C@H]3CNC[C@H](C3)Cn21 | [M+H]+ | null | null | 191.11789 | 45 | null | null | 1,768 | 9,677 | 0.018031 | [H]c1c([H])c([H])c2c(c(CCN)cn2OC)c1[H] | 0.092335 | [
"[H]c1c([H])c([H])c2c(c(CCN)cn2OC)c1[H]",
"Cc1ccc(C)c2c1C(N)C(=O)N2C",
"Cc1cc(O)c2[nH]c(C)c(CN)c2c1",
"CC(C)(C)c1cc2cccn(O)c-2n1",
"[H]C1C(C)=C(N)c2c1cc(C)n(C)c2=O",
"Cc1cc(C)c2c(c1)N(C)C(=O)C2N",
"CCn1nc(C)c2c1C=C(C)C(=O)C2",
"CC1=CCCc2c1cc(C(N)=O)n2C",
"Cc1cc(O)c2cc(CN)n(C)c2c1",
"COc1ccc2n[nH]c... | [
0.09233488142490387,
0.08806479722261429,
0.08740611374378204,
0.08710641413927078,
0.08526291698217392,
0.07764100283384323,
0.07741300761699677,
0.07686146348714828,
0.07629098743200302,
0.0741996318101883,
0.07408703863620758,
0.07357615232467651,
0.07246576249599457,
0.0723636299371719... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,562 | test | O=c1cccc2[C@H]3CNC[C@H](C3)Cn21 | [M+H]+ | null | null | 191.11789 | 20 | null | null | 1,362 | 9,677 | 0.067324 | CC1=CC=C2CC(=C1)N(C)C(=O)N2C | 0.134356 | [
"CC1=CC=C2CC(=C1)N(C)C(=O)N2C",
"OC1(c2cncnc2)CC2CCC1C2",
"CN1c2ccccc2C2(O)CCNC12",
"COC1=CC(=C2C=CC=C2)N(C)N1C",
"O=C1CCN(C23CC2C=CC=N3)CC1",
"CN1c2cccc(O)c2NCC12CC2",
"OC(c1cncnc1)C1CC2CC2C1",
"OC1(c2cnccn2)CC2CCC1C2",
"OC(c1cnccn1)C1CC2CC2C1",
"c1cnc2c(c1)CCN(CC1CO1)C2",
"Cn1[nH]c(=O)c2c1C13C... | [
0.13435561954975128,
0.129371777176857,
0.1278754621744156,
0.12669304013252258,
0.12581925094127655,
0.12513482570648193,
0.12473081797361374,
0.12335873395204544,
0.1226179450750351,
0.12214620411396027,
0.12066029012203217,
0.11920475214719772,
0.11901499330997467,
0.11751385033130646,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,563 | test | O=c1cccc2[C@H]3CNC[C@H](C3)Cn21 | [M+H]+ | null | null | 191.11789 | 20 | null | null | 717 | 9,677 | 0.066294 | CC1=CC=C2CC(=C1)N(C)C(=O)N2C | 0.125033 | [
"CC1=CC=C2CC(=C1)N(C)C(=O)N2C",
"CN1c2ccccc2C2(O)CCNC12",
"OC1(c2cncnc2)CC2CCC1C2",
"CN1c2cccc(O)c2NCC12CC2",
"COC1=CC(=C2C=CC=C2)N(C)N1C",
"O=C1CCN(C23CC2C=CC=N3)CC1",
"OC(c1cncnc1)C1CC2CC2C1",
"OC1(c2cnccn2)CC2CCC1C2",
"OC(c1cnccn1)C1CC2CC2C1",
"CC12C=CCC3(CCC1)C(=O)NN=C23",
"Cn1[nH]c(=O)c2c1C... | [
0.1250329613685608,
0.12036167085170746,
0.11998825520277023,
0.11724305152893066,
0.11676052212715149,
0.11634952574968338,
0.11530379951000214,
0.11231713742017746,
0.11177290976047516,
0.11150559782981873,
0.11031617969274521,
0.10973881930112839,
0.10780927538871765,
0.1071537509560585... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,564 | test | O=c1cccc2[C@H]3CNC[C@H](C3)Cn21 | [M+H]+ | null | null | 191.11789 | 60 | null | null | 2,626 | 9,677 | 0.022441 | Cc1cc(O)c2[nH]c(C)c(CN)c2c1 | 0.119061 | [
"Cc1cc(O)c2[nH]c(C)c(CN)c2c1",
"Cc1ccc(C)c2c1C(N)C(=O)N2C",
"Cc1cc(O)c2cc(CN)n(C)c2c1",
"CCn1nc(C)c2c1C=C(C)C(=O)C2",
"[H]C1C(C)=C(N)c2c1cc(C)n(C)c2=O",
"CC1=CCCc2c1cc(C(N)=O)n2C",
"[H]c1c([H])c([H])c2c(c(CCN)cn2OC)c1[H]",
"CC(C)(C)c1cc2cccn(O)c-2n1",
"CC1CCc2cccc(C(N)=O)c2N1",
"Cc1cc2c(CN)c(O)ccc... | [
0.11906111240386963,
0.11239328980445862,
0.11066371947526932,
0.10813134908676147,
0.10480588674545288,
0.104375921189785,
0.10188089311122894,
0.10143586248159409,
0.10011802613735199,
0.0988423079252243,
0.09869053214788437,
0.098190538585186,
0.09813977032899857,
0.097381591796875,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,565 | test | O=c1cccc2[C@H]3CNC[C@H](C3)Cn21 | [M+H]+ | null | null | 191.11789 | 20 | null | null | 2,026 | 9,677 | 0.054372 | CON=C1CCc2ccccc2N1C | 0.113046 | [
"CON=C1CCc2ccccc2N1C",
"OC(c1cncnc1)C1CC2CC2C1",
"O=Cc1cnn(C2CC3CCC2C3)c1",
"C=CC(=O)N1Cc2cccn2C(C)C1",
"CC1=CC(C)(C)C=C(C)c2nonc21",
"NC(Cc1ccc2c(c1)CCC2)=NO",
"OC1CCN2CCNc3cccc1c32",
"C1=NN(CCOc2ccccc2)CC1",
"O=NC1CCN(Cc2ccccc2)C1",
"O=C1C=CC(=NN2CCCCC2)C=C1",
"OC(c1cnccn1)C1CC2CC2C1",
"NC(=... | [
0.11304628103971481,
0.10805992782115936,
0.10728692263364792,
0.10627994686365128,
0.10497242957353592,
0.10468050092458725,
0.10404086858034134,
0.10389690846204758,
0.10383760184049606,
0.10360296070575714,
0.10279300808906555,
0.10265018045902252,
0.1022849828004837,
0.1021021157503128... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,566 | test | O=c1cccc2[C@H]3CNC[C@H](C3)Cn21 | [M+H]+ | null | null | 191.11789 | 45 | null | null | 2,199 | 9,677 | 0.022276 | Cc1ccc(C)c2c1C(N)C(=O)N2C | 0.095216 | [
"Cc1ccc(C)c2c1C(N)C(=O)N2C",
"Cc1cc(O)c2[nH]c(C)c(CN)c2c1",
"CC(C)(C)c1cc2cccn(O)c-2n1",
"[H]c1c([H])c([H])c2c(c(CCN)cn2OC)c1[H]",
"Cc1cc(C)c2c(c1)N(C)C(=O)C2N",
"[H]C1C(C)=C(N)c2c1cc(C)n(C)c2=O",
"CCc1nc2cc(C)c(O)cc2n1C",
"Cc1cc(C)c2c(c1)C(N)C(=O)N2C",
"Cc1cc2cc[nH]c2cc1C(O)CN",
"Cc1cc(O)c2cc(CN)... | [
0.09521609544754028,
0.09469576925039291,
0.09304129332304001,
0.09185383468866348,
0.08551204204559326,
0.08496836572885513,
0.0841049775481224,
0.08392981439828873,
0.0837586298584938,
0.08345409482717514,
0.08324667811393738,
0.08054818212985992,
0.07921534776687622,
0.07921145111322403... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,567 | test | O=c1cccc2[C@H]3CNC[C@H](C3)Cn21 | [M+H]+ | null | null | 191.11789 | 60 | null | null | 2,540 | 9,677 | 0.021065 | Cc1cc(O)c2[nH]c(C)c(CN)c2c1 | 0.117102 | [
"Cc1cc(O)c2[nH]c(C)c(CN)c2c1",
"Cc1ccc(C)c2c1C(N)C(=O)N2C",
"Cc1cc(O)c2cc(CN)n(C)c2c1",
"CCn1nc(C)c2c1C=C(C)C(=O)C2",
"[H]C1C(C)=C(N)c2c1cc(C)n(C)c2=O",
"CC1=CCCc2c1cc(C(N)=O)n2C",
"[H]c1c([H])c([H])c2c(c(CCN)cn2OC)c1[H]",
"CC(C)(C)c1cc2cccn(O)c-2n1",
"CC1CCc2cccc(C(N)=O)c2N1",
"Cc1cc2c(CN)c(O)ccc... | [
0.11710153520107269,
0.11021524667739868,
0.10867766290903091,
0.1061319038271904,
0.10392114520072937,
0.10291485488414764,
0.10132522135972977,
0.09940623492002487,
0.09896890819072723,
0.09684643149375916,
0.0967734083533287,
0.09658987820148468,
0.0964336171746254,
0.09615661948919296,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,568 | test | O=c1cccc2[C@H]3CNC[C@H](C3)Cn21 | [M+H]+ | null | null | 191.11789 | 20 | null | null | 2,026 | 9,677 | 0.054181 | CON=C1CCc2ccccc2N1C | 0.112806 | [
"CON=C1CCc2ccccc2N1C",
"OC(c1cncnc1)C1CC2CC2C1",
"O=Cc1cnn(C2CC3CCC2C3)c1",
"C=CC(=O)N1Cc2cccn2C(C)C1",
"CC1=CC(C)(C)C=C(C)c2nonc21",
"NC(Cc1ccc2c(c1)CCC2)=NO",
"OC1CCN2CCNc3cccc1c32",
"O=NC1CCN(Cc2ccccc2)C1",
"C1=NN(CCOc2ccccc2)CC1",
"O=C1C=CC(=NN2CCCCC2)C=C1",
"OC(c1cnccn1)C1CC2CC2C1",
"NC(=... | [
0.11280635744333267,
0.10783238708972931,
0.10715296119451523,
0.1060868576169014,
0.10487879812717438,
0.10444063693284988,
0.10390312969684601,
0.1036236360669136,
0.10361937433481216,
0.10338649153709412,
0.10256761312484741,
0.10251545906066895,
0.10210531204938889,
0.10195673257112503... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,569 | test | O=c1cccc2[C@H]3CNC[C@H](C3)Cn21 | [M+H]+ | null | null | 191.11789 | 45 | null | null | 2,102 | 9,677 | 0.02155 | Cc1ccc(C)c2c1C(N)C(=O)N2C | 0.095194 | [
"Cc1ccc(C)c2c1C(N)C(=O)N2C",
"Cc1cc(O)c2[nH]c(C)c(CN)c2c1",
"[H]c1c([H])c([H])c2c(c(CCN)cn2OC)c1[H]",
"CC(C)(C)c1cc2cccn(O)c-2n1",
"[H]C1C(C)=C(N)c2c1cc(C)n(C)c2=O",
"Cc1cc(C)c2c(c1)N(C)C(=O)C2N",
"Cc1cc(O)c2cc(CN)n(C)c2c1",
"CCn1nc(C)c2c1C=C(C)C(=O)C2",
"Cc1cc(C)c2c(c1)C(N)C(=O)N2C",
"CCc1nc2cc(C... | [
0.09519419819116592,
0.09497217833995819,
0.09304339438676834,
0.09279213845729828,
0.08597680181264877,
0.0849287286400795,
0.08363299071788788,
0.08338872343301773,
0.0832403153181076,
0.08287215232849121,
0.08237752318382263,
0.08102495223283768,
0.07872831076383591,
0.07861176878213882... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,570 | test | c1cnc2c(c1)COC21CCNCC1 | [M+H]+ | null | null | 191.11789 | 20 | null | null | 3,072 | 9,676 | 0.067195 | COC1=CC(=C2C=CC=C2)N(C)N1C | 0.140117 | [
"COC1=CC(=C2C=CC=C2)N(C)N1C",
"CC1=CC=C2CC(=C1)N(C)C(=O)N2C",
"OC(c1cncnc1)C1CC2CC2C1",
"OC1(c2cncnc2)CC2CCC1C2",
"Cc1cnoc1C=C1CN2CCC1C2",
"OC(c1cnccn1)C1CC2CC2C1",
"Cc1cnc(C=C2CN3CCC2C3)o1",
"OC1(c2cnccn2)CC2CCC1C2",
"O=C1CCN(C23CC2C=CC=N3)CC1",
"Cc1cc2c(cn1)CC(C)C(=O)N2C",
"Cc1cnc2c(c1)N(C)C1(... | [
0.14011651277542114,
0.13742540776729584,
0.13096117973327637,
0.13072246313095093,
0.13012123107910156,
0.12935757637023926,
0.12608541548252106,
0.12608009576797485,
0.12571440637111664,
0.1248742938041687,
0.1247880607843399,
0.12326563149690628,
0.1230844110250473,
0.12301722168922424,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,571 | test | c1cnc2c(c1)COC21CCNCC1 | [M+H]+ | null | null | 191.11789 | 20 | null | null | 3,905 | 9,676 | 0.053763 | COC1=CC(=C2C=CC=C2)N(C)N1C | 0.130996 | [
"COC1=CC(=C2C=CC=C2)N(C)N1C",
"CC1=CC=C2CC(=C1)N(C)C(=O)N2C",
"OC(c1cncnc1)C1CC2CC2C1",
"OC1(c2cncnc2)CC2CCC1C2",
"OC(c1cnccn1)C1CC2CC2C1",
"O=C1CCN(C23CC2C=CC=N3)CC1",
"CON=C1CCc2ccccc2N1C",
"C1=NN(CCOc2ccccc2)CC1",
"CC12C=CCC3(CCC1)C(=O)NN=C23",
"OC1(c2cnccn2)CC2CCC1C2",
"Cc1cnc(C=C2CN3CCC2C3)... | [
0.130995973944664,
0.12563186883926392,
0.12550239264965057,
0.1229056715965271,
0.12236438691616058,
0.11944315582513809,
0.11880248039960861,
0.11792569607496262,
0.11757625639438629,
0.11720395088195801,
0.1166529580950737,
0.11632298678159714,
0.11613594740629196,
0.11562879383563995,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,572 | test | c1cnc2c(c1)COC21CCNCC1 | [M+H]+ | null | null | 191.11789 | 45 | null | null | 4,002 | 9,676 | 0.061806 | COC1=CC(=C2C=CC=C2)N(C)N1C | 0.142079 | [
"COC1=CC(=C2C=CC=C2)N(C)N1C",
"CC1=CC=C2CC(=C1)N(C)C(=O)N2C",
"OC1(c2cncnc2)CC2CCC1C2",
"Cc1cnc(C=C2CN3CCC2C3)o1",
"CN1c2cccc(O)c2NCC12CC2",
"OC(c1cncnc1)C1CC2CC2C1",
"OC(c1cnccn1)C1C2CCCC21",
"CN1c2ccccc2C2(O)CCNC12",
"NC(Cc1ccc2c(c1)CCC2)=NO",
"C1=NN(CCOc2ccccc2)CC1",
"OC(c1cnccn1)C1CC2CC2C1",... | [
0.14207890629768372,
0.13787569105625153,
0.12997573614120483,
0.12962688505649567,
0.12953226268291473,
0.12897947430610657,
0.12795676290988922,
0.12673310935497284,
0.12630663812160492,
0.12597569823265076,
0.1256895661354065,
0.12565474212169647,
0.1252652257680893,
0.12503473460674286... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,573 | test | c1cnc2c(c1)COC21CCNCC1 | [M+H]+ | null | null | 191.11789 | 60 | null | null | 3,666 | 9,676 | 0.064132 | CC1=CC=C2CC(=C1)N(C)C(=O)N2C | 0.140137 | [
"CC1=CC=C2CC(=C1)N(C)C(=O)N2C",
"Cc1cc2c(cn1)CC(C)C(=O)N2C",
"COC1=CC(=C2C=CC=C2)N(C)N1C",
"Cc1cnc2c(c1)N(C)C1(COC1)C2",
"OC1(c2cncnc2)CC2CCC1C2",
"Cc1cc2c(cn1)C(C)(C)C(=O)N2C",
"Cc1cnc(C=C2CN3CCC2C3)o1",
"OC(c1cncnc1)C1CC2CC2C1",
"OC(c1cnccn1)C1CC2CC2C1",
"OC1(c2cnccn2)CC2CCC1C2",
"CC1Cc2cc3c(n... | [
0.14013710618019104,
0.1386113166809082,
0.13662657141685486,
0.13068360090255737,
0.12951110303401947,
0.1282164752483368,
0.1274614781141281,
0.12636816501617432,
0.12612591683864594,
0.12608028948307037,
0.1255868524312973,
0.12520550191402435,
0.12483306229114532,
0.124379463493824,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,574 | test | c1cnc2c(c1)COC21CCNCC1 | [M+H]+ | null | null | 191.11789 | 20 | null | null | 5,110 | 9,676 | 0.030572 | CON=C1CCc2ccccc2N1C | 0.110578 | [
"CON=C1CCc2ccccc2N1C",
"CC1=CC(C)(C)C=C(C)c2nonc21",
"C1=NN(CCOc2ccccc2)CC1",
"OC(c1cncnc1)C1CC2CC2C1",
"NC(Cc1ccc2c(c1)CCC2)=NO",
"COC1=CC(=C2C=CC=C2)N(C)N1C",
"O=C1C=CC(=NN2CCCCC2)C=C1",
"O=Cc1cnn(C2CC3CCC2C3)c1",
"C=CC(=O)N1Cc2cccn2C(C)C1",
"OC1CCN2CCNc3cccc1c32",
"O=C1C2CCCC2NC2C=CC=CN12",
... | [
0.11057782173156738,
0.10557078570127487,
0.10496871173381805,
0.10485189408063889,
0.10434873402118683,
0.10424190759658813,
0.10310863703489304,
0.10216975212097168,
0.1020798534154892,
0.10154464840888977,
0.10146082937717438,
0.10052025318145752,
0.10000917315483093,
0.0996826738119125... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,575 | test | c1cnc2c(c1)COC21CCNCC1 | [M+H]+ | null | null | 191.11789 | 60 | null | null | 3,666 | 9,676 | 0.064127 | CC1=CC=C2CC(=C1)N(C)C(=O)N2C | 0.140135 | [
"CC1=CC=C2CC(=C1)N(C)C(=O)N2C",
"Cc1cc2c(cn1)CC(C)C(=O)N2C",
"COC1=CC(=C2C=CC=C2)N(C)N1C",
"Cc1cnc2c(c1)N(C)C1(COC1)C2",
"OC1(c2cncnc2)CC2CCC1C2",
"Cc1cc2c(cn1)C(C)(C)C(=O)N2C",
"Cc1cnc(C=C2CN3CCC2C3)o1",
"OC(c1cncnc1)C1CC2CC2C1",
"OC(c1cnccn1)C1CC2CC2C1",
"OC1(c2cnccn2)CC2CCC1C2",
"CC1Cc2cc3c(n... | [
0.14013466238975525,
0.1386060267686844,
0.13662657141685486,
0.130679190158844,
0.1295071691274643,
0.12821055948734283,
0.12745733559131622,
0.12636257708072662,
0.12611988186836243,
0.1260760873556137,
0.1255825310945511,
0.12520024180412292,
0.12482857704162598,
0.12437599152326584,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,576 | test | c1cnc2c(c1)COC21CCNCC1 | [M+H]+ | null | null | 191.11789 | 20 | null | null | 5,110 | 9,676 | 0.030588 | CON=C1CCc2ccccc2N1C | 0.110593 | [
"CON=C1CCc2ccccc2N1C",
"CC1=CC(C)(C)C=C(C)c2nonc21",
"C1=NN(CCOc2ccccc2)CC1",
"OC(c1cncnc1)C1CC2CC2C1",
"NC(Cc1ccc2c(c1)CCC2)=NO",
"COC1=CC(=C2C=CC=C2)N(C)N1C",
"O=C1C=CC(=NN2CCCCC2)C=C1",
"O=Cc1cnn(C2CC3CCC2C3)c1",
"C=CC(=O)N1Cc2cccn2C(C)C1",
"OC1CCN2CCNc3cccc1c32",
"O=C1C2CCCC2NC2C=CC=CN12",
... | [
0.11059271544218063,
0.10558362305164337,
0.10498785972595215,
0.10485565662384033,
0.10436585545539856,
0.10425923019647598,
0.10312657058238983,
0.10217978060245514,
0.10208974033594131,
0.10155211389064789,
0.10147199034690857,
0.10053954273462296,
0.10002639889717102,
0.099685043096542... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,577 | test | c1cnc2c(c1)COC21CCNCC1 | [M+H]+ | null | null | 191.11789 | 45 | null | null | 3,946 | 9,676 | 0.062001 | COC1=CC(=C2C=CC=C2)N(C)N1C | 0.142452 | [
"COC1=CC(=C2C=CC=C2)N(C)N1C",
"CC1=CC=C2CC(=C1)N(C)C(=O)N2C",
"OC1(c2cncnc2)CC2CCC1C2",
"Cc1cnc(C=C2CN3CCC2C3)o1",
"CN1c2cccc(O)c2NCC12CC2",
"OC(c1cncnc1)C1CC2CC2C1",
"OC(c1cnccn1)C1C2CCCC21",
"CN1c2ccccc2C2(O)CCNC12",
"NC(Cc1ccc2c(c1)CCC2)=NO",
"C1=NN(CCOc2ccccc2)CC1",
"OC(c1cnccn1)C1CC2CC2C1",... | [
0.1424519419670105,
0.1383085399866104,
0.13030120730400085,
0.12981832027435303,
0.12976877391338348,
0.12922172248363495,
0.12769605219364166,
0.12725135684013367,
0.12619827687740326,
0.1260412484407425,
0.1259431540966034,
0.12587139010429382,
0.12538139522075653,
0.12531059980392456,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,578 | test | CSC1=NCCN1Cc1ccccc1 | [M+H]+ | null | null | 207.09504 | 20 | null | null | 660 | 2,342 | 0.094353 | C=C(N)N1CCSc2ccccc2C1 | 0.157415 | [
"C=C(N)N1CCSc2ccccc2C1",
"C#CCNC(C)c1nc2c(s1)CCC2",
"S=C(Cc1ccccn1)NCC1CC1",
"C#CCN(C)c1nc2c(s1)CCCC2",
"Cc1ccc(C2CNC(=S)N2C)cc1",
"N#CC(Cc1cccs1)N1CCCC1",
"CCNC(=S)N1Cc2ccccc2C1",
"CC(C(=S)NC1CC1)c1ccccn1",
"Cc1cccnc1CC(=S)NC1CC1",
"C#CC(C)NCc1nc2c(s1)CCC2",
"N#CC(CN1CCCC1)c1cccs1",
"CN1CN(Cc... | [
0.1574154943227768,
0.1468675285577774,
0.14671382308006287,
0.14456741511821747,
0.14377224445343018,
0.14085957407951355,
0.1394825279712677,
0.13947643339633942,
0.13927100598812103,
0.138062983751297,
0.13630284368991852,
0.13570500910282135,
0.1356806755065918,
0.13462358713150024,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,579 | test | CSC1=NCCN1Cc1ccccc1 | [M+H]+ | null | null | 207.09504 | 20 | null | null | 878 | 2,342 | 0.081864 | C=C(N)N1CCSc2ccccc2C1 | 0.147313 | [
"C=C(N)N1CCSc2ccccc2C1",
"S=C(Cc1ccccn1)NCC1CC1",
"Cc1ccc(C2CNC(=S)N2C)cc1",
"C#CCNC(C)c1nc2c(s1)CCC2",
"CCNC(=S)N1Cc2ccccc2C1",
"C#CCN(C)c1nc2c(s1)CCCC2",
"Cc1cccnc1CC(=S)NC1CC1",
"CC(C(=S)NC1CC1)c1ccccn1",
"S=C(Cc1ccccn1)NC1CCC1",
"CN(C(=S)NC1CC1)c1ccccc1",
"S=C1CN(Cc2ccccc2)CCN1",
"C#CC(C)N... | [
0.14731255173683167,
0.1366243064403534,
0.13521263003349304,
0.13297508656978607,
0.13098913431167603,
0.12828020751476288,
0.12790332734584808,
0.1271945685148239,
0.12605202198028564,
0.12599438428878784,
0.12548398971557617,
0.12424300611019135,
0.12422086298465729,
0.12410469353199005... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,580 | test | CSC1=NCCN1Cc1ccccc1 | [M+H]+ | null | null | 207.09504 | 60 | null | null | 452 | 2,342 | 0.113654 | S=C(Cc1ccccn1)NCC1CC1 | 0.170006 | [
"S=C(Cc1ccccn1)NCC1CC1",
"C=C(N)N1CCSc2ccccc2C1",
"S=C(Cc1ccccn1)NC1CCC1",
"S=C(NCc1ccccc1)NC1CC1",
"C#CCNC(C)c1nc2c(s1)CCC2",
"N#CC(Cc1cccs1)N1CCCC1",
"S=C1CN(Cc2ccccc2)CCN1",
"CN1CCCN=C1C=Cc1cccs1",
"Cc1ccc(C2CNC(=S)N2C)cc1",
"Cc1cccnc1CC(=S)NC1CC1",
"CN1CCSC1=NCc1ccccc1",
"C#CCN(C)c1nc2c(s1... | [
0.17000629007816315,
0.16587811708450317,
0.1575307995080948,
0.15523698925971985,
0.1528903692960739,
0.15268392860889435,
0.15210019052028656,
0.15158911049365997,
0.15089185535907745,
0.15014134347438812,
0.1500261127948761,
0.14984939992427826,
0.14866191148757935,
0.14819422364234924,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,581 | test | CSC1=NCCN1Cc1ccccc1 | [M+H]+ | null | null | 207.09504 | 30 | null | null | 588 | 2,342 | 0.099593 | C=C(N)N1CCSc2ccccc2C1 | 0.156635 | [
"C=C(N)N1CCSc2ccccc2C1",
"S=C(Cc1ccccn1)NCC1CC1",
"S=C(Cc1ccccn1)NC1CCC1",
"Cc1ccc(C2CNC(=S)N2C)cc1",
"C#CCNC(C)c1nc2c(s1)CCC2",
"Cc1cccnc1CC(=S)NC1CC1",
"S=C(NCc1ccccc1)NC1CC1",
"S=C1CN(Cc2ccccc2)CCN1",
"C#CCN(C)c1nc2c(s1)CCCC2",
"CCNC(=S)N1Cc2ccccc2C1",
"CC(C(=S)NC1CC1)c1ccccn1",
"S=CN1CCN(c... | [
0.1566348820924759,
0.15583379566669464,
0.14382421970367432,
0.1435219645500183,
0.14348852634429932,
0.1422317773103714,
0.1411096155643463,
0.14075444638729095,
0.1393371969461441,
0.13896727561950684,
0.13887186348438263,
0.13785994052886963,
0.13782688975334167,
0.13670089840888977,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,582 | test | CSC1=NCCN1Cc1ccccc1 | [M+H]+ | null | null | 207.09504 | 20 | null | null | 1,387 | 2,342 | 0.038188 | C=C(N)N1CCSc2ccccc2C1 | 0.112004 | [
"C=C(N)N1CCSc2ccccc2C1",
"C=C1C2Cc3ncsc3C1(C)CCN2",
"CSCC(C)c1nc2ccccc2[nH]1",
"CCc1cnc2sc3c(n12)CCCC3",
"Cc1ccc(C2CNC(=S)N2C)cc1",
"Cc1csc2nc3c(n12)CCCC3C",
"CC(N)C(C)c1nc2ccccc2s1",
"CN(C)CCc1nc2ccccc2s1",
"CN1c2ccccc2C(=S)NC1(C)C",
"CCCN(C)c1nc2ccccc2s1",
"CCNC(=S)N1Cc2ccccc2C1",
"CC(C)(C)c... | [
0.11200373619794846,
0.10625089704990387,
0.10602882504463196,
0.10503516346216202,
0.10411961376667023,
0.10365519672632217,
0.10329373180866241,
0.10283731669187546,
0.10279520601034164,
0.10135282576084137,
0.10022427886724472,
0.09946314245462418,
0.09937461465597153,
0.099360540509223... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,583 | test | CSC1=NCCN1Cc1ccccc1 | [M+H]+ | null | null | 207.09504 | 60 | null | null | 452 | 2,342 | 0.113635 | S=C(Cc1ccccn1)NCC1CC1 | 0.16999 | [
"S=C(Cc1ccccn1)NCC1CC1",
"C=C(N)N1CCSc2ccccc2C1",
"S=C(Cc1ccccn1)NC1CCC1",
"S=C(NCc1ccccc1)NC1CC1",
"C#CCNC(C)c1nc2c(s1)CCC2",
"N#CC(Cc1cccs1)N1CCCC1",
"S=C1CN(Cc2ccccc2)CCN1",
"CN1CCCN=C1C=Cc1cccs1",
"Cc1ccc(C2CNC(=S)N2C)cc1",
"Cc1cccnc1CC(=S)NC1CC1",
"CN1CCSC1=NCc1ccccc1",
"C#CCN(C)c1nc2c(s1... | [
0.1699897050857544,
0.16586676239967346,
0.15751370787620544,
0.1552206128835678,
0.15287798643112183,
0.15266209840774536,
0.1520882546901703,
0.15157528221607208,
0.15088048577308655,
0.15013070404529572,
0.15001089870929718,
0.14983505010604858,
0.14863558113574982,
0.14817123115062714,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,584 | test | CSC1=NCCN1Cc1ccccc1 | [M+H]+ | null | null | 207.09504 | 30 | null | null | 588 | 2,342 | 0.09959 | C=C(N)N1CCSc2ccccc2C1 | 0.156633 | [
"C=C(N)N1CCSc2ccccc2C1",
"S=C(Cc1ccccn1)NCC1CC1",
"S=C(Cc1ccccn1)NC1CCC1",
"Cc1ccc(C2CNC(=S)N2C)cc1",
"C#CCNC(C)c1nc2c(s1)CCC2",
"Cc1cccnc1CC(=S)NC1CC1",
"S=C(NCc1ccccc1)NC1CC1",
"S=C1CN(Cc2ccccc2)CCN1",
"C#CCN(C)c1nc2c(s1)CCCC2",
"CCNC(=S)N1Cc2ccccc2C1",
"CC(C(=S)NC1CC1)c1ccccn1",
"S=CN1CCN(c... | [
0.15663263201713562,
0.15583117306232452,
0.14382149279117584,
0.1435198187828064,
0.14348623156547546,
0.14222989976406097,
0.14110708236694336,
0.14075210690498352,
0.1393348127603531,
0.13896511495113373,
0.13886943459510803,
0.13785867393016815,
0.1378251016139984,
0.13669775426387787,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,585 | test | CSC1=NCCN1Cc1ccccc1 | [M+H]+ | null | null | 207.09504 | 20 | null | null | 1,387 | 2,342 | 0.038179 | C=C(N)N1CCSc2ccccc2C1 | 0.111994 | [
"C=C(N)N1CCSc2ccccc2C1",
"C=C1C2Cc3ncsc3C1(C)CCN2",
"CSCC(C)c1nc2ccccc2[nH]1",
"CCc1cnc2sc3c(n12)CCCC3",
"Cc1ccc(C2CNC(=S)N2C)cc1",
"Cc1csc2nc3c(n12)CCCC3C",
"CC(N)C(C)c1nc2ccccc2s1",
"CN(C)CCc1nc2ccccc2s1",
"CN1c2ccccc2C(=S)NC1(C)C",
"CCCN(C)c1nc2ccccc2s1",
"CCNC(=S)N1Cc2ccccc2C1",
"CC(C)(C)c... | [
0.11199358850717545,
0.10624388605356216,
0.10601681470870972,
0.10503552109003067,
0.10410845279693604,
0.10365018248558044,
0.10327646136283875,
0.10282479971647263,
0.10278218239545822,
0.10134454071521759,
0.10021337121725082,
0.09945009648799896,
0.09936543554067612,
0.099349126219749... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,586 | test | CSC1=NCCN1Cc1ccccc1 | [M+H]+ | null | null | 207.09504 | 20 | null | null | 725 | 2,342 | 0.092195 | C=C(N)N1CCSc2ccccc2C1 | 0.158056 | [
"C=C(N)N1CCSc2ccccc2C1",
"C#CCNC(C)c1nc2c(s1)CCC2",
"S=C(Cc1ccccn1)NCC1CC1",
"Cc1ccc(C2CNC(=S)N2C)cc1",
"C#CCN(C)c1nc2c(s1)CCCC2",
"CCNC(=S)N1Cc2ccccc2C1",
"Cc1cccnc1CC(=S)NC1CC1",
"CC(C(=S)NC1CC1)c1ccccn1",
"C#CC(C)NCc1nc2c(s1)CCC2",
"N#CC(Cc1cccs1)N1CCCC1",
"CN1CN(Cc2ccccc2)CC1=S",
"CC(C(N)=... | [
0.1580561101436615,
0.1476580947637558,
0.1460392326116562,
0.14508013427257538,
0.14426933228969574,
0.14087481796741486,
0.14047764241695404,
0.1398191750049591,
0.13845805823802948,
0.13844119012355804,
0.1367921233177185,
0.13574421405792236,
0.1357303410768509,
0.13560688495635986,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,587 | test | CSC1=NCCN1Cc1ccccc1 | [M+H]+ | null | null | 207.09504 | 20 | null | null | 849 | 2,342 | 0.083135 | C=C(N)N1CCSc2ccccc2C1 | 0.148443 | [
"C=C(N)N1CCSc2ccccc2C1",
"S=C(Cc1ccccn1)NCC1CC1",
"Cc1ccc(C2CNC(=S)N2C)cc1",
"C#CCNC(C)c1nc2c(s1)CCC2",
"CCNC(=S)N1Cc2ccccc2C1",
"Cc1cccnc1CC(=S)NC1CC1",
"C#CCN(C)c1nc2c(s1)CCCC2",
"CC(C(=S)NC1CC1)c1ccccn1",
"CN(C(=S)NC1CC1)c1ccccc1",
"S=C(Cc1ccccn1)NC1CCC1",
"CC(=Cc1nccs1)C1C2CNC1C2",
"S=C1CN... | [
0.14844325184822083,
0.13866184651851654,
0.13661029934883118,
0.1347247213125229,
0.13258691132068634,
0.13092529773712158,
0.12975259125232697,
0.12894101440906525,
0.12785078585147858,
0.12762902677059174,
0.12718167901039124,
0.12715883553028107,
0.12550929188728333,
0.1254274845123291... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,588 | test | CSC1=NCCN1Cc1ccccc1 | [M+H]+ | null | null | 207.09504 | 60 | null | null | 450 | 2,342 | 0.114019 | S=C(Cc1ccccn1)NCC1CC1 | 0.170377 | [
"S=C(Cc1ccccn1)NCC1CC1",
"C=C(N)N1CCSc2ccccc2C1",
"S=C(Cc1ccccn1)NC1CCC1",
"S=C(NCc1ccccc1)NC1CC1",
"C#CCNC(C)c1nc2c(s1)CCC2",
"N#CC(Cc1cccs1)N1CCCC1",
"S=C1CN(Cc2ccccc2)CCN1",
"CN1CCCN=C1C=Cc1cccs1",
"Cc1ccc(C2CNC(=S)N2C)cc1",
"CN1CCSC1=NCc1ccccc1",
"Cc1cccnc1CC(=S)NC1CC1",
"C#CCN(C)c1nc2c(s1... | [
0.17037737369537354,
0.1661432683467865,
0.15792711079120636,
0.1556534469127655,
0.15314729511737823,
0.1531059592962265,
0.15241625905036926,
0.15190064907073975,
0.15114222466945648,
0.15037792921066284,
0.1503312587738037,
0.15011855959892273,
0.14918406307697296,
0.14862863719463348,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,589 | test | CSC1=NCCN1Cc1ccccc1 | [M+H]+ | null | null | 207.09504 | 30 | null | null | 594 | 2,342 | 0.098595 | C=C(N)N1CCSc2ccccc2C1 | 0.156089 | [
"C=C(N)N1CCSc2ccccc2C1",
"S=C(Cc1ccccn1)NCC1CC1",
"Cc1ccc(C2CNC(=S)N2C)cc1",
"C#CCNC(C)c1nc2c(s1)CCC2",
"S=C(Cc1ccccn1)NC1CCC1",
"Cc1cccnc1CC(=S)NC1CC1",
"S=C(NCc1ccccc1)NC1CC1",
"S=C1CN(Cc2ccccc2)CCN1",
"C#CCN(C)c1nc2c(s1)CCCC2",
"CCNC(=S)N1Cc2ccccc2C1",
"CC(C(=S)NC1CC1)c1ccccn1",
"S=CN1CCN(c... | [
0.15608945488929749,
0.15481945872306824,
0.14315706491470337,
0.1429995447397232,
0.1428249329328537,
0.14181728661060333,
0.1399689018726349,
0.1399397850036621,
0.13873660564422607,
0.13863947987556458,
0.13838361203670502,
0.13730233907699585,
0.1367323100566864,
0.13619211316108704,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,590 | test | CSC1=NCCN1Cc1ccccc1 | [M+H]+ | null | null | 207.09504 | 20 | null | null | 1,475 | 2,342 | 0.027476 | C=C(N)N1CCSc2ccccc2C1 | 0.102882 | [
"C=C(N)N1CCSc2ccccc2C1",
"C=C1C2Cc3ncsc3C1(C)CCN2",
"CCc1cnc2sc3c(n12)CCCC3",
"CSCC(C)c1nc2ccccc2[nH]1",
"Cc1csc2nc3c(n12)CCCC3C",
"CN1c2ccccc2C(=S)NC1(C)C",
"CC(N)C(C)c1nc2ccccc2s1",
"CN(C)CCc1nc2ccccc2s1",
"Cc1ccc(C2CNC(=S)N2C)cc1",
"S=c1[nH]ccn1C1C2C3CCC(C3)C21",
"CCSc1nc2c(C)cccc2n1C",
"CC... | [
0.1028822734951973,
0.10127110034227371,
0.09975890815258026,
0.09888269007205963,
0.0986035019159317,
0.09808184951543808,
0.09785878658294678,
0.09723635017871857,
0.09663034975528717,
0.0951668992638588,
0.09414813667535782,
0.0938393771648407,
0.09350282698869705,
0.09287506341934204,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,591 | test | CSC1=NCCN1Cc1ccccc1 | [M+H]+ | null | null | 207.09504 | 60 | null | null | 454 | 2,342 | 0.113786 | S=C(Cc1ccccn1)NCC1CC1 | 0.170021 | [
"S=C(Cc1ccccn1)NCC1CC1",
"C=C(N)N1CCSc2ccccc2C1",
"S=C(Cc1ccccn1)NC1CCC1",
"S=C(NCc1ccccc1)NC1CC1",
"N#CC(Cc1cccs1)N1CCCC1",
"C#CCNC(C)c1nc2c(s1)CCC2",
"S=C1CN(Cc2ccccc2)CCN1",
"CN1CCCN=C1C=Cc1cccs1",
"Cc1ccc(C2CNC(=S)N2C)cc1",
"CN1CCSC1=NCc1ccccc1",
"Cc1cccnc1CC(=S)NC1CC1",
"C#CCN(C)c1nc2c(s1... | [
0.1700209081172943,
0.16584816575050354,
0.1576138436794281,
0.155440092086792,
0.15290237963199615,
0.15278460085391998,
0.15208715200424194,
0.1515776813030243,
0.15078982710838318,
0.1500796228647232,
0.14984479546546936,
0.14982187747955322,
0.14903749525547028,
0.14853031933307648,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,592 | test | CSC1=NCCN1Cc1ccccc1 | [M+H]+ | null | null | 207.09504 | 30 | null | null | 592 | 2,342 | 0.098521 | C=C(N)N1CCSc2ccccc2C1 | 0.155941 | [
"C=C(N)N1CCSc2ccccc2C1",
"S=C(Cc1ccccn1)NCC1CC1",
"Cc1ccc(C2CNC(=S)N2C)cc1",
"C#CCNC(C)c1nc2c(s1)CCC2",
"S=C(Cc1ccccn1)NC1CCC1",
"Cc1cccnc1CC(=S)NC1CC1",
"S=C(NCc1ccccc1)NC1CC1",
"S=C1CN(Cc2ccccc2)CCN1",
"C#CCN(C)c1nc2c(s1)CCCC2",
"CCNC(=S)N1Cc2ccccc2C1",
"CC(C(=S)NC1CC1)c1ccccn1",
"S=CN1CCN(c... | [
0.1559407114982605,
0.1546781212091446,
0.14291800558567047,
0.1427944153547287,
0.14270606637001038,
0.1415267288684845,
0.13992638885974884,
0.1397945135831833,
0.13859610259532928,
0.13840584456920624,
0.13816088438034058,
0.1370743215084076,
0.1366242617368698,
0.1358971893787384,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,593 | test | CSC1=NCCN1Cc1ccccc1 | [M+H]+ | null | null | 207.09504 | 20 | null | null | 1,468 | 2,342 | 0.028313 | C=C(N)N1CCSc2ccccc2C1 | 0.103427 | [
"C=C(N)N1CCSc2ccccc2C1",
"C=C1C2Cc3ncsc3C1(C)CCN2",
"CCc1cnc2sc3c(n12)CCCC3",
"CSCC(C)c1nc2ccccc2[nH]1",
"Cc1csc2nc3c(n12)CCCC3C",
"CC(N)C(C)c1nc2ccccc2s1",
"CN(C)CCc1nc2ccccc2s1",
"CN1c2ccccc2C(=S)NC1(C)C",
"Cc1ccc(C2CNC(=S)N2C)cc1",
"CCCN(C)c1nc2ccccc2s1",
"S=c1[nH]ccn1C1C2C3CCC(C3)C21",
"CC... | [
0.103427454829216,
0.10131940245628357,
0.10079051554203033,
0.10044507682323456,
0.09933684021234512,
0.0987643450498581,
0.09818928688764572,
0.09793819487094879,
0.09670833498239517,
0.09539055824279785,
0.09504774212837219,
0.09493039548397064,
0.09449128061532974,
0.09383396804332733,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,594 | test | CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1 | [M-H]- | null | null | 309.05978 | 20 | null | null | 1 | 90 | 0.095883 | CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1 | 0.095883 | [
"CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1",
"CN1C(=NN=N1)SCCNC(=O)CSC2=CC=NC=C2",
"CN1C=NN=C1SCCNC(=O)C2=CN=C(N=C2)SC",
"C1=CC=NC(=C1)SSCCNC(=O)CC2=NNC=NN2",
"CC1=C(SC2=C1C(=O)NC(=N2)CSC(=N)N=C(N)N)C",
"COCCNCC1=C(N=C2N1C=CS2)SC3=NC=NN3",
"CC1=NN=C(S1)SCCCNC(=O)NC2=NC=CC=N2",
"CN1C(=NN=N1)SCCNC(=O)C2=C(N=CC=C... | [
0.09588322043418884,
0.08626586198806763,
0.08006773144006729,
0.07955698668956757,
0.07643263787031174,
0.07194577902555466,
0.0707382932305336,
0.0686613991856575,
0.06489942967891693,
0.061894260346889496,
0.05754402279853821,
0.057124290615320206,
0.05633839964866638,
0.055205751210451... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,595 | test | CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1 | [M-H]- | null | null | 309.05978 | 20 | null | null | 1 | 90 | 0.098565 | CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1 | 0.098565 | [
"CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1",
"CN1C(=NN=N1)SCCNC(=O)CSC2=CC=NC=C2",
"C1=CC=NC(=C1)SSCCNC(=O)CC2=NNC=NN2",
"CN1C=NN=C1SCCNC(=O)C2=CN=C(N=C2)SC",
"CC1=C(SC2=C1C(=O)NC(=N2)CSC(=N)N=C(N)N)C",
"COCCNCC1=C(N=C2N1C=CS2)SC3=NC=NN3",
"CC1=NN=C(S1)SCCCNC(=O)NC2=NC=CC=N2",
"CN1C(=NN=N1)SCCNC(=O)C2=C(N=CC=C... | [
0.09856464713811874,
0.08774960786104202,
0.08166836202144623,
0.08068323135375977,
0.078055739402771,
0.0750163346529007,
0.0728740394115448,
0.06864967942237854,
0.0674208402633667,
0.06493187695741653,
0.05904203653335571,
0.05837805196642876,
0.058352623134851456,
0.05596378445625305,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,596 | test | CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1 | [M-H]- | null | null | 309.05978 | 60 | null | null | 1 | 90 | 0.094795 | CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1 | 0.094795 | [
"CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1",
"CN1C(=NN=N1)SCCNC(=O)CSC2=CC=NC=C2",
"CN1C=NN=C1SCCNC(=O)C2=CN=C(N=C2)SC",
"CC1=C(SC2=C1C(=O)NC(=N2)CSC(=N)N=C(N)N)C",
"C1=CC=NC(=C1)SSCCNC(=O)CC2=NNC=NN2",
"COCCNCC1=C(N=C2N1C=CS2)SC3=NC=NN3",
"CC1=NN=C(S1)SCCCNC(=O)NC2=NC=CC=N2",
"CN1C(=NN=N1)SCCNC(=O)C2=C(N=CC=C... | [
0.094795361161232,
0.08203326910734177,
0.0766376331448555,
0.07510398328304291,
0.07367745786905289,
0.06944255530834198,
0.06705807149410248,
0.06403703987598419,
0.06224145367741585,
0.06020347401499748,
0.054681964218616486,
0.05455794557929039,
0.05369319021701813,
0.05291949212551117... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,597 | test | CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1 | [M-H]- | null | null | 309.05978 | 15 | null | null | 1 | 90 | 0.100153 | CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1 | 0.100153 | [
"CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1",
"CN1C(=NN=N1)SCCNC(=O)CSC2=CC=NC=C2",
"CC1=C(SC2=C1C(=O)NC(=N2)CSC(=N)N=C(N)N)C",
"CN1C=NN=C1SCCNC(=O)C2=CN=C(N=C2)SC",
"C1=CC=NC(=C1)SSCCNC(=O)CC2=NNC=NN2",
"COCCNCC1=C(N=C2N1C=CS2)SC3=NC=NN3",
"CC1=NN=C(S1)SCCCNC(=O)NC2=NC=CC=N2",
"C1=CSC(=C1)C2=NOC(=N2)CCCSC(=N)N... | [
0.10015274584293365,
0.08080286532640457,
0.07555801421403885,
0.07491636276245117,
0.07355277240276337,
0.07147398591041565,
0.06817363947629929,
0.06354070454835892,
0.06246866658329964,
0.06170637905597687,
0.05628158897161484,
0.05595030263066292,
0.05584795027971268,
0.055491592735052... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,598 | test | CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1 | [M-H]- | null | null | 309.05978 | 20 | null | null | 1 | 90 | 0.10064 | CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1 | 0.10064 | [
"CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1",
"CN1C(=NN=N1)SCCNC(=O)CSC2=CC=NC=C2",
"CC1=C(SC2=C1C(=O)NC(=N2)CSC(=N)N=C(N)N)C",
"CN1C=NN=C1SCCNC(=O)C2=CN=C(N=C2)SC",
"C1=CC=NC(=C1)SSCCNC(=O)CC2=NNC=NN2",
"COCCNCC1=C(N=C2N1C=CS2)SC3=NC=NN3",
"CC1=NN=C(S1)SCCCNC(=O)NC2=NC=CC=N2",
"C1=CSC(=C1)C2=NOC(=N2)CCCSC(=N)N... | [
0.10064005106687546,
0.08188873529434204,
0.0760766789317131,
0.07576034963130951,
0.0740106999874115,
0.07191978394985199,
0.06887296587228775,
0.06392475217580795,
0.0629390999674797,
0.0627521350979805,
0.056861404329538345,
0.0561053641140461,
0.05554487183690071,
0.05513760820031166,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,599 | test | CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1 | [M+H]+ | null | null | 311.07433 | 20 | null | null | 7 | 90 | 0.088689 | C1=CC=NC(=C1)SSCCNC(=O)CC2=NNC=NN2 | 0.115482 | [
"C1=CC=NC(=C1)SSCCNC(=O)CC2=NNC=NN2",
"CN1C(=NN=N1)SCCNC(=O)CSC2=CC=NC=C2",
"CN1C=NN=C1SCCNC(=O)C2=CN=C(N=C2)SC",
"CN1C(=NN=N1)SCCNC(=O)C2=C(N=CC=C2)SC",
"CC1=NN=C(S1)SCCCNC(=O)NC2=NC=CC=N2",
"COCCNCC1=C(N=C2N1C=CS2)SC3=NC=NN3",
"CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1",
"CC1=C(SC2=C1C(=O)NC(=N2)CSC(=N)N=C(N... | [
0.11548154801130295,
0.11379948258399963,
0.10404366999864578,
0.10035733878612518,
0.09258075058460236,
0.08878761529922485,
0.08868928998708725,
0.08549100160598755,
0.08376649022102356,
0.08260118961334229,
0.07602521777153015,
0.07136489450931549,
0.07020033895969391,
0.069750040769577... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,600 | test | CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1 | [M+H]+ | null | null | 311.07433 | 20 | null | null | 6 | 90 | 0.08618 | C1=CC=NC(=C1)SSCCNC(=O)CC2=NNC=NN2 | 0.11075 | [
"C1=CC=NC(=C1)SSCCNC(=O)CC2=NNC=NN2",
"CN1C(=NN=N1)SCCNC(=O)CSC2=CC=NC=C2",
"CN1C=NN=C1SCCNC(=O)C2=CN=C(N=C2)SC",
"CN1C(=NN=N1)SCCNC(=O)C2=C(N=CC=C2)SC",
"CC1=NN=C(S1)SCCCNC(=O)NC2=NC=CC=N2",
"CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1",
"COCCNCC1=C(N=C2N1C=CS2)SC3=NC=NN3",
"C1=CSC(=C1)C2=NOC(=N2)CCCSC(=N)N=C(N... | [
0.11074990034103394,
0.11028633266687393,
0.09952402859926224,
0.09633821994066238,
0.08958615362644196,
0.08617991954088211,
0.08331191539764404,
0.08055836707353592,
0.08048321306705475,
0.07973076403141022,
0.07203902304172516,
0.06807158142328262,
0.0667869821190834,
0.0630770549178123... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,601 | test | CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1 | [M+H]+ | null | null | 311.07433 | 60 | null | null | 6 | 90 | 0.078705 | C1=CC=NC(=C1)SSCCNC(=O)CC2=NNC=NN2 | 0.106089 | [
"C1=CC=NC(=C1)SSCCNC(=O)CC2=NNC=NN2",
"CN1C(=NN=N1)SCCNC(=O)CSC2=CC=NC=C2",
"CN1C=NN=C1SCCNC(=O)C2=CN=C(N=C2)SC",
"CN1C(=NN=N1)SCCNC(=O)C2=C(N=CC=C2)SC",
"CC1=NN=C(S1)SCCCNC(=O)NC2=NC=CC=N2",
"CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1",
"CC1=NC(=NC=C1)SCC(=O)NCCSC2=NNN=C2",
"C1=CSC(=C1)C2=NOC(=N2)CCCSC(=N)N=C(... | [
0.10608923435211182,
0.10416586697101593,
0.09068471938371658,
0.09058636426925659,
0.08438268303871155,
0.0787045806646347,
0.0747208297252655,
0.07172508537769318,
0.07014988362789154,
0.06728493422269821,
0.05982319638133049,
0.05884533375501633,
0.05813485011458397,
0.05790513008832931... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,602 | test | CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1 | [M+H]+ | null | null | 311.07433 | 15 | null | null | 5 | 90 | 0.086158 | C1=CC=NC(=C1)SSCCNC(=O)CC2=NNC=NN2 | 0.103917 | [
"C1=CC=NC(=C1)SSCCNC(=O)CC2=NNC=NN2",
"CN1C(=NN=N1)SCCNC(=O)CSC2=CC=NC=C2",
"CN1C=NN=C1SCCNC(=O)C2=CN=C(N=C2)SC",
"CN1C(=NN=N1)SCCNC(=O)C2=C(N=CC=C2)SC",
"CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1",
"CC1=NN=C(S1)SCCCNC(=O)NC2=NC=CC=N2",
"CC1=NC(=NC=C1)SCC(=O)NCCSC2=NNN=C2",
"COCCNCC1=C(N=C2N1C=CS2)SC3=NC=NN3",... | [
0.1039167195558548,
0.10383842885494232,
0.0912466049194336,
0.08921302109956741,
0.0861583799123764,
0.08458328992128372,
0.0741209089756012,
0.07356467097997665,
0.07345186918973923,
0.07211349904537201,
0.06299707293510437,
0.06286563724279404,
0.060963261872529984,
0.057536303997039795... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,603 | test | CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1 | [M+H]+ | null | null | 311.07433 | 20 | null | null | 6 | 90 | 0.082966 | C1=CC=NC(=C1)SSCCNC(=O)CC2=NNC=NN2 | 0.105211 | [
"C1=CC=NC(=C1)SSCCNC(=O)CC2=NNC=NN2",
"CN1C(=NN=N1)SCCNC(=O)CSC2=CC=NC=C2",
"CN1C=NN=C1SCCNC(=O)C2=CN=C(N=C2)SC",
"CN1C(=NN=N1)SCCNC(=O)C2=C(N=CC=C2)SC",
"CC1=NN=C(S1)SCCCNC(=O)NC2=NC=CC=N2",
"CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1",
"CC1=NC(=NC=C1)SCC(=O)NCCSC2=NNN=C2",
"C1=CSC(=C1)C2=NOC(=N2)CCCSC(=N)N=C(... | [
0.10521143674850464,
0.10375142097473145,
0.0903010442852974,
0.08963966369628906,
0.0846153274178505,
0.08296568691730499,
0.07449939101934433,
0.07236767560243607,
0.07121128588914871,
0.06874709576368332,
0.061777785420417786,
0.060310084372758865,
0.059364043176174164,
0.05801461264491... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,604 | test | CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1 | [M+H]+ | null | null | 311.07433 | 20 | null | null | 6 | 90 | 0.083077 | C1=CC=NC(=C1)SSCCNC(=O)CC2=NNC=NN2 | 0.106367 | [
"C1=CC=NC(=C1)SSCCNC(=O)CC2=NNC=NN2",
"CN1C(=NN=N1)SCCNC(=O)CSC2=CC=NC=C2",
"CN1C=NN=C1SCCNC(=O)C2=CN=C(N=C2)SC",
"CN1C(=NN=N1)SCCNC(=O)C2=C(N=CC=C2)SC",
"CC1=NN=C(S1)SCCCNC(=O)NC2=NC=CC=N2",
"CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1",
"CC1=NC(=NC=C1)SCC(=O)NCCSC2=NNN=C2",
"C1=CSC(=C1)C2=NOC(=N2)CCCSC(=N)N=C(... | [
0.10636674612760544,
0.10472173243761063,
0.09120108932256699,
0.09062328189611435,
0.0854833722114563,
0.08307656645774841,
0.07544489204883575,
0.07331513613462448,
0.07232362031936646,
0.06946317851543427,
0.06259825080633163,
0.06135106831789017,
0.060194067656993866,
0.058999985456466... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,605 | test | CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1 | [M+H]+ | null | null | 311.07433 | 60 | null | null | 6 | 90 | 0.078881 | C1=CC=NC(=C1)SSCCNC(=O)CC2=NNC=NN2 | 0.107121 | [
"C1=CC=NC(=C1)SSCCNC(=O)CC2=NNC=NN2",
"CN1C(=NN=N1)SCCNC(=O)CSC2=CC=NC=C2",
"CN1C=NN=C1SCCNC(=O)C2=CN=C(N=C2)SC",
"CN1C(=NN=N1)SCCNC(=O)C2=C(N=CC=C2)SC",
"CC1=NN=C(S1)SCCCNC(=O)NC2=NC=CC=N2",
"CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1",
"CC1=NC(=NC=C1)SCC(=O)NCCSC2=NNN=C2",
"C1=CSC(=C1)C2=NOC(=N2)CCCSC(=N)N=C(... | [
0.1071213036775589,
0.10504020005464554,
0.09155625849962234,
0.09148052334785461,
0.0851677879691124,
0.07888123393058777,
0.0755622610449791,
0.07262188196182251,
0.07125402241945267,
0.06805860996246338,
0.06058656796813011,
0.05987744778394699,
0.05892907455563545,
0.058779481798410416... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,606 | test | CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1 | [M+H]+ | null | null | 311.07433 | 15 | null | null | 5 | 90 | 0.086365 | C1=CC=NC(=C1)SSCCNC(=O)CC2=NNC=NN2 | 0.104851 | [
"C1=CC=NC(=C1)SSCCNC(=O)CC2=NNC=NN2",
"CN1C(=NN=N1)SCCNC(=O)CSC2=CC=NC=C2",
"CN1C=NN=C1SCCNC(=O)C2=CN=C(N=C2)SC",
"CN1C(=NN=N1)SCCNC(=O)C2=C(N=CC=C2)SC",
"CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1",
"CC1=NN=C(S1)SCCCNC(=O)NC2=NC=CC=N2",
"CC1=NC(=NC=C1)SCC(=O)NCCSC2=NNN=C2",
"COCCNCC1=C(N=C2N1C=CS2)SC3=NC=NN3",... | [
0.10485118627548218,
0.10465783625841141,
0.09205463528633118,
0.09005319327116013,
0.08636480569839478,
0.0853019580245018,
0.07489635795354843,
0.07455229759216309,
0.07425041496753693,
0.0728297159075737,
0.06377478688955307,
0.06366929411888123,
0.06170567125082016,
0.05831713601946831... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,607 | test | C/C=C/c1ccc(OC)c(OC)c1 | [M+FA]- | null | null | 223.09758 | 20 | null | null | 3,796 | 6,311 | -0.080114 | CC1C2C3C2C(=O)C(C3C1=O)(C)C | 0.057326 | [
"CC1C2C3C2C(=O)C(C3C1=O)(C)C",
"CC(=C1C2CC2C3C1C3C(=O)O)C",
"CC1C2C3C(C3C(C2=O)(C)C)C1=O",
"C1C2C=CC1C3(C2C(C=C3)O)CO",
"CC(=O)C12CC1C3(C=C2)C(O3)(C)C",
"C1CC12C3CC(=O)C(C2C=C3)CO",
"C1CC(=O)C2C3CC(C2C1O)C=C3",
"C1C2CC3CC4(C2)C1CC4C(=O)O3",
"C1CC2C3CCC(C3C(=O)O)C2=C1",
"C1CC2=C(C=C1)C3CC2C(C3O)O",... | [
0.05732586607336998,
0.05654754862189293,
0.05186690762639046,
0.04537982493638992,
0.04529261216521263,
0.041791029274463654,
0.04030805081129074,
0.040189340710639954,
0.039523713290691376,
0.03951678425073624,
0.039198510348796844,
0.03889851272106171,
0.038798339664936066,
0.0373615734... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,608 | test | C/C=C/c1ccc(OC)c(OC)c1 | [M+FA]- | null | null | 223.09758 | 20 | null | null | 3,759 | 6,311 | -0.052571 | CC(=C1C2CC2C3C1C3C(=O)O)C | 0.066095 | [
"CC(=C1C2CC2C3C1C3C(=O)O)C",
"C=C1C2C1C3(CCCCC3)OC2=O",
"CC(=O)C12CC1C3(C=C2)C(O3)(C)C",
"CC1C2C3C2C(=O)C(C3C1=O)(C)C",
"COC1(C2(C13C=CC=C3)CC2)OC",
"CC(=O)C12CC3(C1CCC23)C(=O)C",
"CC(=O)OC1C2CC3(C2C=CC13)C",
"CC1C2C3C(C3C(C2=O)(C)C)C1=O",
"COC(=O)C12CC(C3C1C3)C4C2C4",
"CC12CCC(C1C3C2C(=O)C=C3)O",... | [
0.06609460711479187,
0.05548035353422165,
0.0553765594959259,
0.055308982729911804,
0.05338192731142044,
0.050764136016368866,
0.0500585213303566,
0.04939056187868118,
0.0490686409175396,
0.048740893602371216,
0.04372459277510643,
0.04344717413187027,
0.04318506643176079,
0.043153412640094... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,609 | test | C/C=C/c1ccc(OC)c(OC)c1 | [M+FA]- | null | null | 223.09758 | 45 | null | null | 3,381 | 6,311 | -0.049145 | CC1C2C3C2C(=O)C(C3C1=O)(C)C | 0.046191 | [
"CC1C2C3C2C(=O)C(C3C1=O)(C)C",
"CC(=C1C2CC2C3C1C3C(=O)O)C",
"C=C1C2C1C3(CCCCC3)OC2=O",
"CC1C2C3C(C3C(C2=O)(C)C)C1=O",
"CC12CCC(C1C3C2C(=O)C=C3)O",
"CC(C#CC=C)C(C(=O)C)C(=O)C",
"CC(=O)C12CC1C3(C=C2)C(O3)(C)C",
"CC1(C2CC(C1(C#C2)C)C(=O)O)C",
"C1CC2C3C2C(=O)C(C1CC3)C=O",
"C=C1C2CCCCCC2=C(C1=O)O",
"... | [
0.046191416680812836,
0.043094515800476074,
0.03763233870267868,
0.03481833264231682,
0.03218924254179001,
0.03125140070915222,
0.03076169267296791,
0.029756929725408554,
0.028821175917983055,
0.02718743123114109,
0.027157366275787354,
0.026978464797139168,
0.02691660448908806,
0.026039242... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,610 | test | C/C=C/c1ccc(OC)c(OC)c1 | [M+FA]- | null | null | 223.09758 | 60 | null | null | 3,294 | 6,311 | -0.044485 | CC1C2C3C2C(=O)C(C3C1=O)(C)C | 0.061544 | [
"CC1C2C3C2C(=O)C(C3C1=O)(C)C",
"CC(=C1C2CC2C3C1C3C(=O)O)C",
"CC1C2C3C(C3C(C2=O)(C)C)C1=O",
"C1CC2C3CCC(C3C(=O)C1)C2=O",
"C1CC2C3C2C(=O)C(C1CC3)C=O",
"C1CC(=O)C2C3CC(C2C1O)C=C3",
"C1C=CC2C1C3C2CC(C3)C(=O)O",
"CC(=O)C12CC1C3(C=C2)C(O3)(C)C",
"C1CC(C2C1C3CC2C=C3)C(=O)O",
"C1C2CC(C1C=C2)C3CC3C(=O)O",
... | [
0.06154371052980423,
0.05216968059539795,
0.049142636358737946,
0.04901400953531265,
0.045237936079502106,
0.0448409765958786,
0.04242156073451042,
0.04233817383646965,
0.042242757976055145,
0.04215666651725769,
0.04205261915922165,
0.04150347039103508,
0.04078028351068497,
0.0405503623187... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,611 | test | C/C=C/c1ccc(OC)c(OC)c1 | [M+FA]- | null | null | 223.09758 | 20 | null | null | 3,720 | 6,311 | -0.008813 | CCCCC(=O)O.C1=CC2=CC=C21 | 0.078329 | [
"CCCCC(=O)O.C1=CC2=CC=C21",
"CCC(C)(C)C1=C2C(=CC=C1)OO2",
"CC(C)CC1(OO1)C2=CC=CC=C2",
"CCC1=C(C=CC2=C1OO2)C(C)C",
"CCCCC1=C2C(=C(C=C1)C)OO2",
"CC1C2=C(C(=CC=C2)C(C)C)OO1",
"CC(=O)OC1C2CC3(C2C=CC13)C",
"C=C1C2C1C3(CCCCC3)OC2=O",
"CC1C2=C(C=C(C=C2)C(C)C)OO1",
"CC(=C1C(=C2CCCC2)OC1=O)C",
"C=CC12CCC... | [
0.07832938432693481,
0.07638785243034363,
0.07504206895828247,
0.07224340736865997,
0.07126539945602417,
0.06996823102235794,
0.0674864649772644,
0.06734585762023926,
0.06673358380794525,
0.06665673851966858,
0.0663771703839302,
0.06580810248851776,
0.06390464305877686,
0.06370961666107178... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,612 | test | C/C=C/c1ccc(OC)c(OC)c1 | [M+FA]- | null | null | 223.09758 | 30 | null | null | 5,159 | 6,311 | -0.04762 | C1C2C1CC(C2)C(C3=COC=C3)O | 0.069739 | [
"C1C2C1CC(C2)C(C3=COC=C3)O",
"COC1(C2(C13C=CC=C3)CC2)OC",
"C1COC2(O1)C3C4CC4C2C5C3C5",
"CC(=C1C2CC2C3C1C3C(=O)O)C",
"CC(=O)C12CC1C3(C=C2)C(O3)(C)C",
"C1C2C1CC(C2)C(C3=CC=CO3)O",
"C1C2C=CC1C3(C2C(C=C3)O)CO",
"C1C(C12C=CC=C2)COCC3CO3",
"CC1(CO1)C(C)(C2=CC=CC=C2)O",
"C1=CC=C(C=C1)C2C(C2CO)CO",
"C1C... | [
0.06973911076784134,
0.06883815675973892,
0.06635251641273499,
0.06570388376712799,
0.06563223898410797,
0.06557871401309967,
0.06551077961921692,
0.06510502099990845,
0.06498114764690399,
0.06411360949277878,
0.06352247297763824,
0.06253142654895782,
0.061983052641153336,
0.06121376901865... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,613 | test | C/C=C/c1ccc(OC)c(OC)c1 | [M+FA]- | null | null | 223.09758 | 30 | null | null | 4,685 | 6,311 | -0.020651 | COC1(C2(C13C=CC=C3)CC2)OC | 0.074679 | [
"COC1(C2(C13C=CC=C3)CC2)OC",
"C=C1C2C1C3(CCCCC3)OC2=O",
"CC1(CO1)C(C)(C2=CC=CC=C2)O",
"CCCCC(=O)O.C1=CC2=CC=C21",
"CC(=O)OC1C2CC3(C2C=CC13)C",
"CC(=C1C2CC2C3C1C3C(=O)O)C",
"C=C1CC(=C)C(C=C1)OCC2CO2",
"COC(=O)C12CC(C3C1C3)C4C2C4",
"CC(=O)C12CC1C3(C=C2)C(O3)(C)C",
"C1C2C1CC(C2)C(C3=COC=C3)O",
"C1C... | [
0.07467885315418243,
0.07363329827785492,
0.07182939350605011,
0.07145346701145172,
0.07056466490030289,
0.07051745057106018,
0.06803494691848755,
0.06738550961017609,
0.06709210574626923,
0.06679306924343109,
0.06567762792110443,
0.06384199857711792,
0.06344149261713028,
0.063074350357055... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,614 | test | C/C=C/c1ccc(OC)c(OC)c1 | [M+FA]- | null | null | 223.09758 | 20 | null | null | 5,469 | 6,311 | -0.038858 | CC(=O)OC1C2CC3(C2C=CC13)C | 0.067917 | [
"CC(=O)OC1C2CC3(C2C=CC13)C",
"COC1(C2(C13C=CC=C3)CC2)OC",
"C=C1C2C1C3(CCCCC3)OC2=O",
"COC(=O)C12CC(C3C1C3)C4C2C4",
"C=CC1=CC2C(C1)CC23OCCO3",
"CCC1=C(C=CC2=C1OO2)C(C)C",
"C1COC2(O1)C3C4CC4C2C5C3C5",
"CCCCC(=O)O.C1=CC2=CC=C21",
"C=CC(=O)OCC12CCC(C1)C=C2",
"CC(=O)C12CC3(C1CCC23)C(=O)C",
"CC(=O)C12... | [
0.06791707873344421,
0.06619509309530258,
0.06281949579715729,
0.06216917932033539,
0.062082745134830475,
0.06155714765191078,
0.061152175068855286,
0.060061581432819366,
0.05843820050358772,
0.05798724293708801,
0.05597506836056709,
0.05546243116259575,
0.055422231554985046,
0.05523185431... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,615 | test | C/C=C/c1ccc(OC)c(OC)c1 | [M+FA]- | null | null | 223.09758 | 60 | null | null | 1,029 | 6,311 | 0.039932 | CC1(CCC(=O)C2=C1OC(=C)C2)C | 0.083206 | [
"CC1(CCC(=O)C2=C1OC(=C)C2)C",
"C1CC=C(C=C1)C2COCCC2=O",
"CC(=C1C=C(C(=O)C2C1C2)OC)C",
"C1CC=C(C1)CC2CC(=O)CC2=O",
"C1CC(C2(C1)CCC(=O)C=C2)C=O",
"CC=C1COC2(C1CC(=O)C=C2)C",
"CC1(C(O1)C2=CC=C(C=C2)OC)C",
"C1CC(=O)CC2(C1)CCC(=O)C=C2",
"C1CC(C2=C(C1)C(=O)CCC2)C=O",
"CC1=C(C(=O)C2(CO2)C(=C1C)C)C",
"C... | [
0.0832064300775528,
0.08036362379789352,
0.07925749570131302,
0.07634561508893967,
0.07369619607925415,
0.0720432698726654,
0.07089021801948547,
0.07075714319944382,
0.06927045434713364,
0.06898774206638336,
0.068503737449646,
0.06811504065990448,
0.06810180097818375,
0.06775890290737152,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,616 | test | C/C=C/c1ccc(OC)c(OC)c1 | [M+FA]- | null | null | 223.09758 | 30 | null | null | 5,854 | 6,311 | -0.036712 | C1COC2(O1)C3C4CC4C2C5C3C5 | 0.077057 | [
"C1COC2(O1)C3C4CC4C2C5C3C5",
"C=CC1=CC2C(C1)CC23OCCO3",
"C1CC2CC1CC23C4(CC4)C(=O)O3",
"C1COC2(O1)C3CC4C2C5C4CC35",
"C1C2C1C3(C4CC4C2(C5C3C5)O)O",
"C=CC(=O)OCC12CCC(C1)C=C2",
"C1C2CC3CC24C1CC(C4)C3=[O+][O-]",
"C1CC12COC(=O)C3(C24CC4)CC3",
"C1C2COCC23C4C3(C1C=C4)CO",
"COC(=O)C12CC(C3C1C3)C4C2C4",
... | [
0.077056884765625,
0.07656478136777878,
0.07431116700172424,
0.0735822394490242,
0.0730372816324234,
0.07209331542253494,
0.07163241505622864,
0.07143820822238922,
0.06912365555763245,
0.0682772770524025,
0.06819038838148117,
0.0667356476187706,
0.06646871566772461,
0.06646039336919785,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,617 | test | C/C=C/c1ccc(OC)c(OC)c1 | [M+FA]- | null | null | 223.09758 | 20 | null | null | 5,489 | 6,311 | -0.039686 | CC(=O)OC1C2CC3(C2C=CC13)C | 0.068112 | [
"CC(=O)OC1C2CC3(C2C=CC13)C",
"COC1(C2(C13C=CC=C3)CC2)OC",
"C=C1C2C1C3(CCCCC3)OC2=O",
"COC(=O)C12CC(C3C1C3)C4C2C4",
"C=CC1=CC2C(C1)CC23OCCO3",
"C1COC2(O1)C3C4CC4C2C5C3C5",
"CCC1=C(C=CC2=C1OO2)C(C)C",
"CCCCC(=O)O.C1=CC2=CC=C21",
"C=CC(=O)OCC12CCC(C1)C=C2",
"CC(=O)C12CC3(C1CCC23)C(=O)C",
"CC(=O)C12... | [
0.06811172515153885,
0.06646551936864853,
0.06261085718870163,
0.06247001886367798,
0.06245134025812149,
0.06188943609595299,
0.061375878751277924,
0.059730708599090576,
0.05836542323231697,
0.05803152918815613,
0.05622604489326477,
0.05575483664870262,
0.055471356958150864,
0.055461790412... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,618 | test | C/C=C/c1ccc(OC)c(OC)c1 | [M+FA]- | null | null | 223.09758 | 30 | null | null | 5,848 | 6,311 | -0.037479 | C1COC2(O1)C3C4CC4C2C5C3C5 | 0.077424 | [
"C1COC2(O1)C3C4CC4C2C5C3C5",
"C=CC1=CC2C(C1)CC23OCCO3",
"C1CC2CC1CC23C4(CC4)C(=O)O3",
"C1COC2(O1)C3CC4C2C5C4CC35",
"C1C2C1C3(C4CC4C2(C5C3C5)O)O",
"C1C2CC3CC24C1CC(C4)C3=[O+][O-]",
"C=CC(=O)OCC12CCC(C1)C=C2",
"C1CC12COC(=O)C3(C24CC4)CC3",
"C1C2COCC23C4C3(C1C=C4)CO",
"COC1(C2(C13C=CC=C3)CC2)OC",
"... | [
0.07742350548505783,
0.0765431821346283,
0.07434239983558655,
0.07369822263717651,
0.07327514886856079,
0.07175871729850769,
0.0717129111289978,
0.0711003914475441,
0.06950455904006958,
0.0685536190867424,
0.06853961199522018,
0.0670904815196991,
0.06668851524591446,
0.06658723950386047,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,619 | test | C/C=C/c1ccc(OC)c(OC)c1 | [M+FA]- | null | null | 223.09758 | 60 | null | null | 1,341 | 6,311 | 0.026037 | C1CC=C(C=C1)C2COCCC2=O | 0.072232 | [
"C1CC=C(C=C1)C2COCCC2=O",
"CC1(CCC(=O)C2=C1OC(=C)C2)C",
"C1CC=C(C1)CC2CC(=O)CC2=O",
"CC(=C1C=C(C(=O)C2C1C2)OC)C",
"C1CC(=O)CC2(C1)CCC(=O)C=C2",
"C1CC(C2(C1)CCC(=O)C=C2)C=O",
"CC=C1COC2(C1CC(=O)C=C2)C",
"CC.C1CC2=C(C=C1)C(=O)CC2=O",
"C1CC(C(=O)C1)C2CC=C(C2)C=O",
"CC1(C(O1)C2=CC=C(C=C2)OC)C",
"CC1... | [
0.07223150134086609,
0.07186203449964523,
0.07136059552431107,
0.06757201254367828,
0.06309407949447632,
0.06303415447473526,
0.0623047836124897,
0.06194799393415451,
0.0618886835873127,
0.06027798727154732,
0.05962193012237549,
0.05951092392206192,
0.059285152703523636,
0.0592242814600467... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,620 | test | CC(C)CC(=O)c1c(O)cc(O)cc1O | [M-H]- | null | null | 209.08193 | 20 | null | null | 4,441 | 4,880 | 0.021035 | COC1=C2COC(=O)C2=CC(C)(OC)C1 | 0.147056 | [
"COC1=C2COC(=O)C2=CC(C)(OC)C1",
"COc1cc(C2(C)OC2C)oc(=O)c1C",
"COc1ccc2c(c1O)COC(C)C2O",
"CC1(C)OC2CC3=C(CC2O1)C(=O)OC3",
"COc1ccc(C2CO2)c(OC)c1OC",
"COc1ccc2c(c1OC)C(O)C2OC",
"COc1cc(C2CO2)cc(OC)c1OC",
"CC1(C)OC2CC3(C=CC(=O)C3)OC2O1",
"Cc1cccc2c1OC(CO)C(CO)O2",
"COC(=O)C1C2C=CC(C2)C1OC(C)=O",
"... | [
0.1470564603805542,
0.14551901817321777,
0.14517256617546082,
0.14233705401420593,
0.1421319544315338,
0.14201128482818604,
0.13965536653995514,
0.13867735862731934,
0.1386638581752777,
0.13853858411312103,
0.13736870884895325,
0.1360825002193451,
0.1359601765871048,
0.13593564927577972,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,621 | test | CC(C)CC(=O)c1c(O)cc(O)cc1O | [M-H]- | null | null | 209.08193 | 20 | null | null | 4,274 | 4,880 | 0.003872 | COc1cc(C2(C)OC2C)oc(=O)c1C | 0.145434 | [
"COc1cc(C2(C)OC2C)oc(=O)c1C",
"COC1=C2COC(=O)C2=CC(C)(OC)C1",
"CC1(C)OC2CC3=C(CC2O1)C(=O)OC3",
"COC(=O)C1C2C=CC(C2)C1OC(C)=O",
"CC1(C)OC2CC3(C=CC(=O)C3)OC2O1",
"COc1ccc2c(c1OC)C(O)C2OC",
"Cc1coc2c1C(O)CC(CC(=O)O)C2",
"COc1ccc2c(c1O)COC(C)C2O",
"Cc1cccc2c1OC(CO)C(CO)O2",
"COc1c(O)c(C)c2c(c1OC)OCC2"... | [
0.14543375372886658,
0.14464452862739563,
0.1433030366897583,
0.139976367354393,
0.13792479038238525,
0.13611146807670593,
0.13450488448143005,
0.13409532606601715,
0.13372394442558289,
0.1336466372013092,
0.13358944654464722,
0.13316088914871216,
0.1330277919769287,
0.1329917460680008,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,622 | test | CC(C)CC(=O)c1c(O)cc(O)cc1O | [M-H]- | null | null | 209.08193 | 60 | null | null | 2,227 | 4,880 | 0.105499 | COc1cccc2c1OC(C(O)CO)C2 | 0.171305 | [
"COc1cccc2c1OC(C(O)CO)C2",
"COc1cc(CO)ccc1OC1COC1",
"OCC1COC(Cc2cccc(O)c2)O1",
"OCCCc1cc(O)cc2c1OCCO2",
"OCCc1ccc(OC(O)C2CO2)cc1",
"OCCC1COC(c2cccc(O)c2)O1",
"OCCc1c(O)ccc2c1OCCCO2",
"Cc1cccc2c1OC(CO)C(CO)O2",
"COc1cc(CO)ccc1C1OCCO1",
"OCCC(O)Cc1ccc2c(c1)OCO2",
"OCC1COC(Cc2ccc(O)cc2)O1",
"OCCC... | [
0.17130522429943085,
0.1699434518814087,
0.16824638843536377,
0.16814827919006348,
0.16731354594230652,
0.1672118604183197,
0.16683781147003174,
0.16652363538742065,
0.1650761365890503,
0.16484402120113373,
0.16429053246974945,
0.16410522162914276,
0.16407378017902374,
0.16403068602085114,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,623 | test | CC(C)CC(=O)c1c(O)cc(O)cc1O | [M-H]- | null | null | 209.08193 | 20 | null | null | 3,978 | 4,880 | -0.018005 | COC(=O)C1C(=O)OC2C3CCC(C3)C12 | 0.081021 | [
"COC(=O)C1C(=O)OC2C3CCC(C3)C12",
"CCc1cc2c(o1)C(O)(C(=O)O)C(C)C2",
"OC(O)C1(c2ccccc2)OCCCO1",
"COc1cc(C2(C)OC2C)oc(=O)c1C",
"CCOC(=O)C(C)(O)O.c1cc2ccc1=2",
"CC1(C)OC(=O)C(=C2CCCC2)C(=O)O1",
"CC1(C)OC(=O)C(C2C=CCC2)C(=O)O1",
"Cc1cc2c(o1)C(O)(C(=O)O)C(C)CC2",
"CCC12CCC(C1)C(=O)C2C(=O)C(=O)O",
"CCc1c... | [
0.08102109283208847,
0.07960528135299683,
0.07679314911365509,
0.07664124667644501,
0.07582733035087585,
0.0752437561750412,
0.07308366894721985,
0.0724906474351883,
0.07144039124250412,
0.07104542851448059,
0.07079260051250458,
0.07076479494571686,
0.07053230702877045,
0.07004992663860321... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,624 | test | CC(C)CC(=O)c1c(O)cc(O)cc1O | [M-H]- | null | null | 209.08193 | 45 | null | null | 4,076 | 4,880 | 0.078436 | OCCc1ccc(OC(O)C2CO2)cc1 | 0.172142 | [
"OCCc1ccc(OC(O)C2CO2)cc1",
"COc1ccc2c(c1O)COC(C)C2O",
"COc1ccc(C2CO2)c(OC)c1OC",
"COc1cccc2c1OCC(OC)OC2",
"COc1cccc2c1OC(C(O)CO)C2",
"COc1cccc(OCC2CO2)c1OC",
"COC(C)(O)Cc1ccc2c(c1)OCO2",
"Cc1cccc2c1OC(CO)C(CO)O2",
"CC(O)OCCc1ccc2c(c1)OCO2",
"COc1cc(C2CO2)cc(OC)c1OC",
"COc1ccc(C(O)C2CO2)cc1OC",
... | [
0.17214196920394897,
0.17150504887104034,
0.16991819441318512,
0.16745968163013458,
0.1665743589401245,
0.16626296937465668,
0.1657925248146057,
0.16522517800331116,
0.16465918719768524,
0.16459427773952484,
0.16427066922187805,
0.1638890504837036,
0.16265127062797546,
0.16223843395709991,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,625 | test | CC(C)CC(=O)c1c(O)cc(O)cc1O | [M-H]- | null | null | 209.08193 | 60 | null | null | 2,211 | 4,880 | 0.104897 | COc1cccc2c1OC(C(O)CO)C2 | 0.171276 | [
"COc1cccc2c1OC(C(O)CO)C2",
"COc1cc(CO)ccc1OC1COC1",
"OCCCc1cc(O)cc2c1OCCO2",
"OCC1COC(Cc2cccc(O)c2)O1",
"OCCC1COC(c2cccc(O)c2)O1",
"OCCc1c(O)ccc2c1OCCCO2",
"OCCc1ccc(OC(O)C2CO2)cc1",
"Cc1cccc2c1OC(CO)C(CO)O2",
"COc1cc(CO)ccc1C1OCCO1",
"OCCC(O)Cc1ccc2c(c1)OCO2",
"OCCCc1c(O)ccc2c1OCCO2",
"OCCOCC... | [
0.17127622663974762,
0.16953882575035095,
0.16826854646205902,
0.16791796684265137,
0.1672811657190323,
0.16684392094612122,
0.16674259305000305,
0.16655422747135162,
0.16479253768920898,
0.16428837180137634,
0.1642012596130371,
0.16407661139965057,
0.163900688290596,
0.1636112928390503,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,626 | test | CC(C)CC(=O)c1c(O)cc(O)cc1O | [M-H]- | null | null | 209.08193 | 20 | null | null | 3,977 | 4,880 | -0.017982 | COC(=O)C1C(=O)OC2C3CCC(C3)C12 | 0.081019 | [
"COC(=O)C1C(=O)OC2C3CCC(C3)C12",
"CCc1cc2c(o1)C(O)(C(=O)O)C(C)C2",
"OC(O)C1(c2ccccc2)OCCCO1",
"COc1cc(C2(C)OC2C)oc(=O)c1C",
"CCOC(=O)C(C)(O)O.c1cc2ccc1=2",
"CC1(C)OC(=O)C(=C2CCCC2)C(=O)O1",
"CC1(C)OC(=O)C(C2C=CCC2)C(=O)O1",
"Cc1cc2c(o1)C(O)(C(=O)O)C(C)CC2",
"CCC12CCC(C1)C(=O)C2C(=O)C(=O)O",
"CCc1c... | [
0.08101899176836014,
0.0796099379658699,
0.0768042653799057,
0.07665473967790604,
0.07583171129226685,
0.07524590939283371,
0.07308279722929001,
0.07249791920185089,
0.07146934419870377,
0.0710681602358818,
0.07080203294754028,
0.07075600326061249,
0.07053688913583755,
0.07005807757377625,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,627 | test | CC(C)CC(=O)c1c(O)cc(O)cc1O | [M-H]- | null | null | 209.08193 | 45 | null | null | 4,076 | 4,880 | 0.078417 | OCCc1ccc(OC(O)C2CO2)cc1 | 0.172126 | [
"OCCc1ccc(OC(O)C2CO2)cc1",
"COc1ccc2c(c1O)COC(C)C2O",
"COc1ccc(C2CO2)c(OC)c1OC",
"COc1cccc2c1OCC(OC)OC2",
"COc1cccc2c1OC(C(O)CO)C2",
"COc1cccc(OCC2CO2)c1OC",
"COC(C)(O)Cc1ccc2c(c1)OCO2",
"Cc1cccc2c1OC(CO)C(CO)O2",
"CC(O)OCCc1ccc2c(c1)OCO2",
"COc1cc(C2CO2)cc(OC)c1OC",
"COc1ccc(C(O)C2CO2)cc1OC",
... | [
0.17212620377540588,
0.17149601876735687,
0.16990140080451965,
0.16744160652160645,
0.16655398905277252,
0.16624590754508972,
0.1657847762107849,
0.1652052104473114,
0.16464747488498688,
0.1645776927471161,
0.16425614058971405,
0.16387498378753662,
0.1626436710357666,
0.1622242033481598,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,628 | test | Cc1c(O)c2c(oc1=O)C(C)(O)C(C)OC2 | [M-H]- | null | null | 225.07685 | 20 | null | null | 221 | 2,101 | 0.130924 | COc1ccc2c(c1OC)COC(O)C2O | 0.175396 | [
"COc1ccc2c(c1OC)COC(O)C2O",
"COc1cccc2c1OC(CO)C(CO)O2",
"CC1(C)OC2CC(C3C=CC(=O)O3)OC2O1",
"CCC(=O)O.OCc1ccc2c(c1)OCO2",
"COc1cc(=O)oc2c1COC(C)(O)C2C",
"COC(O)c1cc(O)cc(C2OC2OC)c1",
"COC(CO)C(O)c1ccc2c(c1)OCO2",
"COC(OC)C(O)c1ccc2c(c1)OCO2",
"O=C(O)CCC1COC(Cc2ccco2)O1",
"COc1cc(=O)oc2c1C(O)OC(C)C2C... | [
0.1753961145877838,
0.170410618185997,
0.16965746879577637,
0.1643962562084198,
0.16365665197372437,
0.16273486614227295,
0.16216278076171875,
0.1614532172679901,
0.1613963544368744,
0.16092006862163544,
0.16040632128715515,
0.1597442626953125,
0.15792128443717957,
0.15784750878810883,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,629 | test | Cc1c(O)c2c(oc1=O)C(C)(O)C(C)OC2 | [M-H]- | null | null | 225.07685 | 20 | null | null | 243 | 2,101 | 0.11572 | COC(O)c1cc(O)cc(C2OC2OC)c1 | 0.163981 | [
"COC(O)c1cc(O)cc(C2OC2OC)c1",
"CCC(=O)O.OCc1ccc2c(c1)OCO2",
"COc1ccc2c(c1OC)COC(O)C2O",
"COC(OC)C(O)c1ccc2c(c1)OCO2",
"OCC(O)c1ccco1.OCc1ccco1",
"COC(=O)c1ccc(C(O)C2CCCO2)o1",
"COc1cc(=O)oc2c1C(O)OC(C)C2C",
"CC1(C)OCC(=O)C(C(O)c2ccoc2)O1",
"Cc1cc2c(c(=O)o1)C(O)C(O)C(C)(C)O2",
"O=C(O)CCC1COC(Cc2ccc... | [
0.16398116946220398,
0.15869981050491333,
0.15846991539001465,
0.15790969133377075,
0.15709041059017181,
0.15113931894302368,
0.14983677864074707,
0.14970719814300537,
0.14941012859344482,
0.14840567111968994,
0.14755046367645264,
0.1473325788974762,
0.14650163054466248,
0.1460635960102081... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,630 | test | Cc1c(O)c2c(oc1=O)C(C)(O)C(C)OC2 | [M-H]- | null | null | 225.07685 | 60 | null | null | 900 | 2,101 | 0.071467 | O=C(O)c1ccc(OCC2CCCCO2)o1 | 0.145862 | [
"O=C(O)c1ccc(OCC2CCCCO2)o1",
"COCC1COC(c2ccc(O)c(O)c2)O1",
"O=C(O)c1ccc(COC2CCCCO2)o1",
"OC1COC(O)C(Oc2ccccc2)C1O",
"COCC(O)c1cc(OC)c2c(c1)OCO2",
"OCC1OC(c2ccc(O)c(O)c2)CC1O",
"COc1cc(CCO)c(OC)c2c1OCO2",
"OCC(O)c1ccco1.OCc1ccco1",
"O=C(O)c1ccc(COCC2CCCO2)o1",
"COCC1COC(c2cccc(O)c2O)O1",
"COc1ccc... | [
0.14586232602596283,
0.14579859375953674,
0.14104214310646057,
0.132243812084198,
0.13224118947982788,
0.13161391019821167,
0.12946917116641998,
0.12910261750221252,
0.12884493172168732,
0.12876655161380768,
0.1286097913980484,
0.12718813121318817,
0.12661679089069366,
0.12657105922698975,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,631 | test | Cc1c(O)c2c(oc1=O)C(C)(O)C(C)OC2 | [M-H]- | null | null | 225.07685 | 30 | null | null | 341 | 2,101 | 0.103326 | CCC(=O)O.OCc1ccc2c(c1)OCO2 | 0.170244 | [
"CCC(=O)O.OCc1ccc2c(c1)OCO2",
"COC(OC)C(O)c1ccc2c(c1)OCO2",
"COc1ccc2c(c1OC)COC(O)C2O",
"COCC(O)COc1ccc2c(c1)OCO2",
"COc1cc(=O)oc2c1C(O)OC(C)C2C",
"CC1(C)OC(=O)C(=C(O)CC2CC2)C(=O)O1",
"COC(COc1ccc2c(c1)OCO2)OC",
"COC(CO)C(O)c1ccc2c(c1)OCO2",
"O=C1COC(=O)C2CCCCC2C(=O)OC1",
"Cc1cc(COC2CCOC2)oc1C(=O)... | [
0.17024418711662292,
0.16034245491027832,
0.15930873155593872,
0.15418638288974762,
0.15211355686187744,
0.1513519287109375,
0.15066368877887726,
0.14837881922721863,
0.1481015980243683,
0.1471739262342453,
0.1471286416053772,
0.14659497141838074,
0.1464478075504303,
0.1459219753742218,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,632 | test | Cc1c(O)c2c(oc1=O)C(C)(O)C(C)OC2 | [M-H]- | null | null | 225.07685 | 20 | null | null | 63 | 2,101 | 0.105051 | COC(O)c1cc(O)cc(C2OC2OC)c1 | 0.13712 | [
"COC(O)c1cc(O)cc(C2OC2OC)c1",
"Cc1cc2c(c(=O)o1)C(O)C(O)C(C)(C)O2",
"OCC(O)c1ccco1.OCc1ccco1",
"COc1cc(=O)oc2c1C(O)OC(C)C2C",
"COC(=O)c1ccc(C(O)C2CCCO2)o1",
"COc1ccc2c(c1OC)COC(O)C2O",
"CC1(C)OC2CC(C3C=CC(=O)O3)OC2O1",
"COc1cc(=O)oc2c1COC(C)(O)C2C",
"CC1OC2OCOC2C1OCc1ccoc1",
"COC(OC)C(O)c1ccc2c(c1)... | [
0.13712038099765778,
0.13233985006809235,
0.12911610305309296,
0.1276906430721283,
0.12314874678850174,
0.12202130258083344,
0.12108968943357468,
0.1208234429359436,
0.12048511952161789,
0.11809822171926498,
0.11804862320423126,
0.11724168807268143,
0.11658830940723419,
0.1161687821149826,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,633 | test | Cc1c(O)c2c(oc1=O)C(C)(O)C(C)OC2 | [M+H]+ | null | null | 227.0914 | 20 | null | null | 38 | 2,101 | 0.122074 | CC1(C)C2CC(=O)C1C(C(=O)O)C2C(=O)O | 0.144496 | [
"CC1(C)C2CC(=O)C1C(C(=O)O)C2C(=O)O",
"COc1c(O)c(O)c(O)c2c1CC(C)(C)O2",
"COc1c(O)c(C)c2c(c1O)C(OC)OC2",
"Cc1cc2c(c(=O)o1)C(O)C(O)C(C)(C)O2",
"CC1Oc2cc(O)cc(O)c2C(O)C1CO",
"C=CC1C2OC3CC1C(C(=O)OC)C(O3)O2",
"CC1(C)OC2CC(C3C=CC(=O)O3)OC2O1",
"COC(=O)C1=COC2OC3CC1C2C(C)O3",
"COc1ccc(OC)c2c1OC(C)(O)C2O",
... | [
0.14449572563171387,
0.14328275620937347,
0.1407182812690735,
0.1400347352027893,
0.1393985152244568,
0.13698387145996094,
0.1368611603975296,
0.1348339468240738,
0.13437746465206146,
0.1335982382297516,
0.13359367847442627,
0.13233837485313416,
0.13198302686214447,
0.1318535953760147,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,634 | test | Cc1c(O)c2c(oc1=O)C(C)(O)C(C)OC2 | [M+H]+ | null | null | 227.0914 | 20 | null | null | 38 | 2,101 | 0.098247 | COC(O)c1cc(O)cc(C2OC2OC)c1 | 0.119707 | [
"COC(O)c1cc(O)cc(C2OC2OC)c1",
"Cc1cc2c(c(=O)o1)C(O)C(O)C(C)(C)O2",
"COc1c(O)c(C)c2c(c1O)C(OC)OC2",
"CC1Oc2cc(O)cc(O)c2C(O)C1CO",
"CC1(C)C2CC(=O)C1C(C(=O)O)C2C(=O)O",
"COc1ccc(OC)c2c1OC(C)(O)C2O",
"OCC1OC(c2ccc(O)c(O)c2)CC1O",
"CC1OC2OCOC2C1OCc1ccoc1",
"CC(C)OC(=O)C1C2C=CC(O2)C1C(=O)O",
"CC(=O)O.CO... | [
0.11970669776201248,
0.11954526603221893,
0.11670857667922974,
0.11288365721702576,
0.11160561442375183,
0.10609495639801025,
0.10545486956834793,
0.1049838587641716,
0.10448731482028961,
0.1044568344950676,
0.1035798117518425,
0.10337463021278381,
0.10283355414867401,
0.10213936865329742,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,635 | test | Cc1c(O)c2c(oc1=O)C(C)(O)C(C)OC2 | [M+H]+ | null | null | 227.0914 | 60 | null | null | 318 | 2,101 | 0.075163 | COCC1COC(c2ccc(O)c(O)c2)O1 | 0.135876 | [
"COCC1COC(c2ccc(O)c(O)c2)O1",
"O=C(O)c1ccc(OCC2CCCCO2)o1",
"CC1Oc2cc(O)cc(O)c2C(O)C1CO",
"OCC1OC(c2ccc(O)c(O)c2)CC1O",
"O=C(O)c1ccc(COC2CCCCO2)o1",
"COc1c(O)c(C)c2c(c1O)C(OC)OC2",
"CC1(C)C2CC(=O)C1C(C(=O)O)C2C(=O)O",
"C=C1OCC2(CO1)COC(=C)OC2C(C)=O",
"COC1C2CC3C(OC(C)=O)C1OC(=O)C23",
"COCC(O)c1cc(O... | [
0.13587582111358643,
0.13135729730129242,
0.12681642174720764,
0.12636160850524902,
0.12621326744556427,
0.12551937997341156,
0.12311254441738129,
0.12064965814352036,
0.11858877539634705,
0.11821697652339935,
0.11759904772043228,
0.11726939678192139,
0.11657635867595673,
0.116471640765666... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,636 | test | Cc1c(O)c2c(oc1=O)C(C)(O)C(C)OC2 | [M+H]+ | null | null | 227.0914 | 30 | null | null | 73 | 2,101 | 0.130168 | COC(O)c1cc(O)cc(C2OC2OC)c1 | 0.161142 | [
"COC(O)c1cc(O)cc(C2OC2OC)c1",
"Cc1cc2c(c(=O)o1)C(O)C(O)C(C)(C)O2",
"CC1(C)OC2CC(C3C=CC(=O)O3)OC2O1",
"COc1ccc2c(c1OC)COC(O)C2O",
"COc1cc(=O)oc2c1COC(C)(O)C2C",
"CC1OC2OCOC2C1OCc1ccoc1",
"COc1c(O)c(C)c2c(c1O)C(OC)OC2",
"COC(=O)c1ccc(C(O)C2CCCO2)o1",
"COC(=O)C1C2OC(C3CC32)C1C(=O)OC",
"OCC(O)c1ccco1.... | [
0.16114196181297302,
0.15883922576904297,
0.15258663892745972,
0.14906245470046997,
0.14600619673728943,
0.14529240131378174,
0.1450612097978592,
0.14501163363456726,
0.1448318511247635,
0.14400984346866608,
0.14383167028427124,
0.14346058666706085,
0.14328633248806,
0.1431458592414856,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,637 | test | Cc1c(O)c2c(oc1=O)C(C)(O)C(C)OC2 | [M+H]+ | null | null | 227.0914 | 20 | null | null | 29 | 2,101 | 0.053994 | CCCC(=O)C(=O)C(=O)C(=O)C(=O)CCC | 0.076207 | [
"CCCC(=O)C(=O)C(=O)C(=O)C(=O)CCC",
"C=CC(=O)OC(C)C(=O)C(C)OC(=O)C=C",
"COC(=O)C1C(=O)OC2OC3CCC(C3)C21",
"COC(O)c1cc(O)cc(C2OC2OC)c1",
"C=CC(=O)OC(CCCC(=O)O)C(=O)C=C",
"C=CC(=O)C(C)C(=O)OCC=CC(=O)OC",
"CCOC(=O)C(=O)CC(=O)C1C2COCC21",
"C=CC(=O)C(=O)CCCOC(=O)CC(C)=O",
"CCC(CC)=C(C)C(=O)C(C(=O)[O-])C(=O... | [
0.07620715349912643,
0.07577138394117355,
0.07163214683532715,
0.06872081756591797,
0.0673052966594696,
0.06626702845096588,
0.06494896858930588,
0.0647827759385109,
0.06453890353441238,
0.06434306502342224,
0.0641004890203476,
0.06387573480606079,
0.06362802535295486,
0.06358294188976288,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,638 | test | CC(C)(C)/[N+]([O-])=C/c1ccccc1 | [M+H]+ | null | null | 178.12264 | 20 | null | null | 1,341 | 8,787 | 0.08323 | CC#CCCNCCc1ccco1 | 0.168158 | [
"CC#CCCNCCc1ccco1",
"Cc1cocc1C#CCCCCN",
"CC#CCCNCc1occc1C",
"CC#CCCNCc1ccc(C)o1",
"CNCc1cccc(OC2CC2)c1",
"CN(C(=O)C#CC1CCC1)C1CC1",
"C#CCCNCc1ccc(CC)o1",
"C#CCN(CC1CC1)C(=O)C1CC1",
"C#CCCCNCc1occc1C",
"OCCCCC#CC1C=CC=CN1",
"C#CC(=O)NC1CC2CCC1CC2",
"C#CC(=O)NCC1(C2CC2)CCC1",
"c1cc2cc(c1)OCCCC... | [
0.1681584119796753,
0.1614299714565277,
0.15953178703784943,
0.14769835770130157,
0.14724063873291016,
0.14698530733585358,
0.1438082456588745,
0.14345629513263702,
0.14228086173534393,
0.141609787940979,
0.14123862981796265,
0.13904425501823425,
0.13870492577552795,
0.13828539848327637,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,639 | test | CC(C)(C)/[N+]([O-])=C/c1ccccc1 | [M+H]+ | null | null | 178.12264 | 20 | null | null | 6,065 | 8,787 | 0.075287 | C#CC(=O)NCC1(C2CC2)CCC1 | 0.177648 | [
"C#CC(=O)NCC1(C2CC2)CCC1",
"C#CC(=O)NC1CC2CCC1CC2",
"C#CCN(CC1CC1)C(=O)C1CC1",
"NOCCC1Cc2ccccc2C1",
"CN(C(=O)C#CC1CCC1)C1CC1",
"CC#CCCNCCc1ccco1",
"CC#CC(=O)NC(C1CC1)C1CC1",
"C#CC(=O)N1CC2(CCC2)CC1C",
"NCC1CC1(CO)c1ccccc1",
"C#CC(=O)N1CC2CCCC(C2)C1",
"C=CCN1CCCc2ccoc2C1",
"CNCC1Cc2ccc(O)cc2C1"... | [
0.17764818668365479,
0.17164476215839386,
0.17013925313949585,
0.16567248106002808,
0.16548477113246918,
0.16297340393066406,
0.16274097561836243,
0.16241708397865295,
0.16150343418121338,
0.16129866242408752,
0.16061703860759735,
0.160488560795784,
0.1598224937915802,
0.159627303481102,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,640 | test | CC(C)(C)/[N+]([O-])=C/c1ccccc1 | [M+H]+ | null | null | 178.12264 | 60 | null | null | 6,277 | 8,787 | 0.088827 | C#CC(=O)NCC1(C2CC2)CCC1 | 0.185694 | [
"C#CC(=O)NCC1(C2CC2)CCC1",
"C#CC(=O)NC1CC2CCC1CC2",
"C#CCN(CC1CC1)C(=O)C1CC1",
"CN(C(=O)C#CC1CCC1)C1CC1",
"CNCC1Cc2ccc(O)cc2C1",
"CC#CC(=O)NC(C1CC1)C1CC1",
"C#CC(=O)N1CC2(CCC2)CC1C",
"C#CC(=O)N1CC2(CCCCC2)C1",
"C#CC(=O)N1CC2CCCC(C2)C1",
"CC#CCCNCCc1ccco1",
"Cc1ccc(CCNCC=O)cc1",
"NOCCC1Cc2ccccc... | [
0.18569408357143402,
0.18313443660736084,
0.18041099607944489,
0.17724013328552246,
0.1769169420003891,
0.17563201487064362,
0.1741277575492859,
0.17199862003326416,
0.17198266088962555,
0.1712494194507599,
0.1710605025291443,
0.1698378175497055,
0.16968703269958496,
0.1690853238105774,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,641 | test | CC(C)(C)/[N+]([O-])=C/c1ccccc1 | [M+H]+ | null | null | 178.12264 | 15 | null | null | 4,263 | 8,787 | 0.077239 | C#CC(=O)NCC1(C2CC2)CCC1 | 0.160728 | [
"C#CC(=O)NCC1(C2CC2)CCC1",
"CC#CCCNCCc1ccco1",
"C#CC(=O)NC1CC2CCC1CC2",
"C#CCN(CC1CC1)C(=O)C1CC1",
"CNCc1cccc(OC2CC2)c1",
"NCC1CC1(CO)c1ccccc1",
"CC#CCCNCc1occc1C",
"CN(C(=O)C#CC1CCC1)C1CC1",
"CONCC1Cc2ccccc2C1",
"CCCON1Cc2ccccc2C1",
"C#CC(=O)N1CC2(CCC2)CC1C",
"C=CCN1CCCc2ccoc2C1",
"C#CC(=O)... | [
0.16072824597358704,
0.16015934944152832,
0.15864312648773193,
0.15854810178279877,
0.157664954662323,
0.15491390228271484,
0.15457244217395782,
0.15376371145248413,
0.15359358489513397,
0.15218611061573029,
0.15197931230068207,
0.15155702829360962,
0.15149366855621338,
0.15109190344810486... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,642 | test | CC(C)(C)/[N+]([O-])=C/c1ccccc1 | [M+H]+ | null | null | 178.12264 | 20 | null | null | 3,961 | 8,787 | 0.077401 | CC#CCCNCCc1ccco1 | 0.160561 | [
"CC#CCCNCCc1ccco1",
"C#CC(=O)NCC1(C2CC2)CCC1",
"CNCc1cccc(OC2CC2)c1",
"C#CCN(CC1CC1)C(=O)C1CC1",
"C#CC(=O)NC1CC2CCC1CC2",
"CC#CCCNCc1occc1C",
"NCC1CC1(CO)c1ccccc1",
"CN(C(=O)C#CC1CCC1)C1CC1",
"CONCC1Cc2ccccc2C1",
"CCCON1Cc2ccccc2C1",
"NCC1Cc2cccc(CO)c2C1",
"C=CCN1CCCc2ccoc2C1",
"C#CC(=O)N1CC... | [
0.16056063771247864,
0.15865999460220337,
0.15784701704978943,
0.15677660703659058,
0.15664233267307281,
0.15499289333820343,
0.1539027988910675,
0.1526399701833725,
0.1523456871509552,
0.1508486568927765,
0.15010511875152588,
0.1499628871679306,
0.14986343681812286,
0.14972877502441406,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,643 | test | CCN(CC)c1ccc(C=O)cc1 | [M+H]+ | null | null | 178.12264 | 20 | null | null | 4,726 | 8,786 | 0.041546 | OCCNC1Cc2ccccc2C1 | 0.123709 | [
"OCCNC1Cc2ccccc2C1",
"CC1=CN(C2CCOCC2)C=C=C1",
"CCONC1Cc2ccccc2C1",
"OCCCN1Cc2ccccc2C1",
"CN1CCOC=C2C=CC=CC2C1",
"CNCc1ccc2c(c1)CCOC2",
"C#CC(=O)NCC1(C2CC2)CCC1",
"COCCN1Cc2ccccc2C1",
"CNCc1ccc2c(c1)OC(C)C2",
"COc1ccc(C2CN(C)C2)cc1",
"COc1ccc2c(c1)CCN(C)C2",
"OCCN1CCc2ccccc2C1",
"Cn1cccc1C1=... | [
0.12370893359184265,
0.12087208032608032,
0.12041088938713074,
0.11888536810874939,
0.11837276071310043,
0.11818724870681763,
0.11795727163553238,
0.11787740886211395,
0.11628330498933792,
0.11628253757953644,
0.11546163260936737,
0.11437727510929108,
0.11418561637401581,
0.113625757396221... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,644 | test | CCN(CC)c1ccc(C=O)cc1 | [M+H]+ | null | null | 178.12264 | 20 | null | null | 5,108 | 8,786 | 0.037671 | COc1ccc(C2CN(C)C2)cc1 | 0.119072 | [
"COc1ccc(C2CN(C)C2)cc1",
"CC1=CC2CC23C(=C1)OCCN3C",
"COc1ccc2c(c1)CCN(C)C2",
"C=C1C2CCNC23CCCC(=O)C13",
"CC1=CN(C2CCOCC2)C=C=C1",
"C1=CCN2C=CC=CC2=C1.CCO",
"COc1ccccc1C1CN(C)C1",
"OCCNC1Cc2ccccc2C1",
"COc1cccc2c1CCN(C)C2",
"Cc1ccc2c(c1)OCCN(C)C2",
"O=C1NC23CC=CCC12CCCC3",
"C=CC(=O)NCC12C=CC(CC... | [
0.11907164752483368,
0.11779458820819855,
0.11703251302242279,
0.11532589793205261,
0.11461299657821655,
0.11359266936779022,
0.11316116899251938,
0.11212453991174698,
0.11179646849632263,
0.11074046790599823,
0.11065646260976791,
0.11015664786100388,
0.10960384458303452,
0.108480297029018... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,645 | test | CCN(CC)c1ccc(C=O)cc1 | [M+H]+ | null | null | 178.12264 | 60 | null | null | 4,641 | 8,786 | 0.099869 | COc1ccc(C2CN(C)C2)cc1 | 0.172386 | [
"COc1ccc(C2CN(C)C2)cc1",
"COc1ccccc1C1CN(C)C1",
"CNCC1Cc2ccc(O)cc2C1",
"OCCNC1Cc2ccccc2C1",
"Cc1ccc2c(c1)CN(C)CC2O",
"Cc1ccc(N2CC(CO)C2)cc1",
"COCCN1Cc2ccccc2C1",
"COc1ccc2c(c1)CCN(C)C2",
"COc1cccc(C2CN(C)C2)c1",
"CNCc1ccc2c(c1)OC(C)C2",
"CN1CCOC=C2C=CC=CC2C1",
"COc1cccc2c1CCN(C)C2",
"CNCc1c... | [
0.17238551378250122,
0.16936495900154114,
0.16653770208358765,
0.1664019674062729,
0.16626907885074615,
0.16545552015304565,
0.1652783751487732,
0.1651182472705841,
0.1645933985710144,
0.1640169322490692,
0.16377347707748413,
0.16351917386054993,
0.16169588267803192,
0.1616356372833252,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,646 | test | CCN(CC)c1ccc(C=O)cc1 | [M+H]+ | null | null | 178.12264 | 30 | null | null | 4,268 | 8,786 | 0.037791 | O=C1NC23CC=CCC12CCCC3 | 0.104192 | [
"O=C1NC23CC=CCC12CCCC3",
"C#CCC=C(C=C(C)C)C(=O)NC",
"COc1ccc(C2CN(C)C2)cc1",
"C=C1C2CCNC23CCCC(=O)C13",
"C#CCC=CC=CCNC(=O)CC",
"C=C=C=C=CCCN1CCOCC1",
"C=NCOCC#CC(=C)C(=C)CC",
"C#CCN(C)C(=O)C1C2CCCC21",
"C=CC=CC1=C(C)CCC(=O)N1C",
"C=CC(=CC)NC(=O)C(C=C)=CC",
"C=CC(=O)NCC12C=CC(CC1)C2",
"C#CC=CC=... | [
0.1041923463344574,
0.10103653371334076,
0.09884899854660034,
0.09848640114068985,
0.0983537808060646,
0.09791888296604156,
0.0978182852268219,
0.09768415242433548,
0.09737488627433777,
0.09712846577167511,
0.09682314097881317,
0.09676849842071533,
0.09626000374555588,
0.09577011317014694,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
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