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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
509,447 | test | Cn1ccnc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)c1=O | [M+H]+ | null | null | 327.10634 | 20 | null | null | 267 | 703 | 0.101222 | C1COC2=C(CN1C(=O)C3=NN(C=C3)CC(F)(F)F)C=CC=N2 | 0.137188 | [
"C1COC2=C(CN1C(=O)C3=NN(C=C3)CC(F)(F)F)C=CC=N2",
"C1CN(CC1N2C=CN=N2)C(=O)C3=CC(=CC=C3)OC(F)(F)F",
"C1CN(CC1N2C=CN=N2)C(=O)C3=CC=C(C=C3)OC(F)(F)F",
"CC1CC(=O)NN=C1C2=CC=C(N3C2=NC(=C3)C(F)(F)F)OC",
"C1C(CC1N2C=NC=N2)NC(=O)C3=CC(=CC=C3)OC(F)(F)F",
"C1CN(CC1N2N=CC=N2)C(=O)C3=CC(=CC=C3)OC(F)(F)F",
"C1CN(C2=N... | [
0.1371883749961853,
0.13467605412006378,
0.13425086438655853,
0.13366608321666718,
0.1333938091993332,
0.1332036703824997,
0.13307306170463562,
0.13271476328372955,
0.13218384981155396,
0.13209383189678192,
0.13201282918453217,
0.13107016682624817,
0.1310264617204666,
0.13077929615974426,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,448 | test | Cn1ccnc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)c1=O | [M+H]+ | null | null | 327.10634 | 20 | null | null | 371 | 703 | 0.070567 | CN1C(=CN=N1)C(=O)N2CCCC3=C2C=CC(=C3)OC(F)(F)F | 0.117851 | [
"CN1C(=CN=N1)C(=O)N2CCCC3=C2C=CC(=C3)OC(F)(F)F",
"CC1=NOC(=N1)C2CN(C2)C(=O)NC3=CC=CC(=C3)C(F)(F)F",
"C1CNCC(C1ON2C=CC=CC2=O)C3=NC(=C(C(=N3)F)F)F",
"COC1=NC(=NC=C1)N2CC(C2)OC3=CC(=NC=C3)C(F)(F)F",
"C1CN(CC1N2N=CC=N2)C(=O)C3=CC(=CC=C3)OC(F)(F)F",
"CCC1=NOC(=N1)C2CC(CN2C(=O)C3=C(C=NC=C3)F)(F)F",
"C1CN(CC1N... | [
0.1178506538271904,
0.11739437282085419,
0.1154218465089798,
0.11506099998950958,
0.1144850105047226,
0.1139112263917923,
0.11336494237184525,
0.11282142996788025,
0.11256902664899826,
0.1125488355755806,
0.1121366024017334,
0.11043742299079895,
0.11041715741157532,
0.11033561080694199,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,449 | test | Cn1ccnc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)c1=O | [M+H]+ | null | null | 327.10634 | 45 | null | null | 532 | 703 | 0.053443 | C1CNCC(C1ON2C=CC=CC2=O)C3=NC(=C(C(=N3)F)F)F | 0.117211 | [
"C1CNCC(C1ON2C=CC=CC2=O)C3=NC(=C(C(=N3)F)F)F",
"COC1=NC(=NC=C1)N2CC(C2)OC3=CC(=NC=C3)C(F)(F)F",
"CC1=NC(=CC(=N1)C(F)(F)F)C(=O)NCC2=CC(=NC=C2)OC",
"CN1C=CN=C(C1=O)N2CC(C2)OC3=CC(=NC=C3)C(F)(F)F",
"CNC1=NC(=NC=C1C(F)(F)F)NC2=C3C(=CC=C2)OCCO3",
"CN1C(=CN=N1)C(=O)N2CCCC3=C2C=CC(=C3)OC(F)(F)F",
"CC1=NOC(=N1)... | [
0.11721134185791016,
0.11445681005716324,
0.10997450351715088,
0.10871084034442902,
0.10505255311727524,
0.10139854997396469,
0.10122951865196228,
0.10026953369379044,
0.10017482191324234,
0.09926337748765945,
0.09874968230724335,
0.0987146720290184,
0.09866437315940857,
0.0981815457344055... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,450 | test | Cn1ccnc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)c1=O | [M+H]+ | null | null | 327.10634 | 60 | null | null | 599 | 703 | 0.031511 | C1CNCC(C1ON2C=CC=CC2=O)C3=NC(=C(C(=N3)F)F)F | 0.10076 | [
"C1CNCC(C1ON2C=CC=CC2=O)C3=NC(=C(C(=N3)F)F)F",
"COC1=NC(=NC=C1)N2CC(C2)OC3=CC(=NC=C3)C(F)(F)F",
"CN1C=CN=C(C1=O)N2CC(C2)OC3=CC(=NC=C3)C(F)(F)F",
"CC1=NC(=CC(=N1)C(F)(F)F)C(=O)NCC2=CC(=NC=C2)OC",
"COC1=C(C(=CC(=C1F)F)C(=O)N2CC(C2)CN3C=NC=N3)F",
"CCC1=NOC(=N1)C2CC(CN2C(=O)C3=C(C=NC=C3)F)(F)F",
"CC1=NOC(=N... | [
0.10075979679822922,
0.09706085175275803,
0.0932626873254776,
0.08916785567998886,
0.08715415745973587,
0.08712901920080185,
0.08708886802196503,
0.086711585521698,
0.08534415811300278,
0.08527342230081558,
0.08485344797372818,
0.08479650318622589,
0.08355233818292618,
0.08315066993236542,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,451 | test | Cn1ccnc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)c1=O | [M+H]+ | null | null | 327.10634 | 20 | null | null | 116 | 703 | 0.069597 | C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N | 0.098073 | [
"C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N",
"C1CN(CCN1C2=CC=CC=N2)C(=O)C3=C(OC=N3)C(F)(F)F",
"C1CN(CC1N2C=CN=N2)C(=O)C3=CC=C(C=C3)OC(F)(F)F",
"C1CN(CC1N2N=CC=N2)C(=O)C3=CC=C(C=C3)OC(F)(F)F",
"C1CCN(C1)C(=O)N2N=CC(=N2)C3=CC=C(C=C3)OC(F)(F)F",
"CC1=NOC(=N1)C2CCN(C2)C(=O)C3=C(N=CC=C3)C(F)(F)F",
"CC1... | [
0.09807252138853073,
0.09347189962863922,
0.09342486411333084,
0.09098368883132935,
0.090177983045578,
0.08969338983297348,
0.08836183696985245,
0.08824272453784943,
0.08823856711387634,
0.08816377073526382,
0.08813223242759705,
0.08806687593460083,
0.08722300827503204,
0.08721143007278442... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,452 | test | Cn1ccnc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)c1=O | [M+H]+ | null | null | 327.10634 | 45 | null | null | 533 | 703 | 0.053399 | C1CNCC(C1ON2C=CC=CC2=O)C3=NC(=C(C(=N3)F)F)F | 0.117359 | [
"C1CNCC(C1ON2C=CC=CC2=O)C3=NC(=C(C(=N3)F)F)F",
"COC1=NC(=NC=C1)N2CC(C2)OC3=CC(=NC=C3)C(F)(F)F",
"CC1=NC(=CC(=N1)C(F)(F)F)C(=O)NCC2=CC(=NC=C2)OC",
"CN1C=CN=C(C1=O)N2CC(C2)OC3=CC(=NC=C3)C(F)(F)F",
"CNC1=NC(=NC=C1C(F)(F)F)NC2=C3C(=CC=C2)OCCO3",
"CN1C(=CN=N1)C(=O)N2CCCC3=C2C=CC(=C3)OC(F)(F)F",
"CC1=NOC(=N1)... | [
0.1173587292432785,
0.11467349529266357,
0.11019894480705261,
0.10879548639059067,
0.10525462031364441,
0.101496122777462,
0.10139109939336777,
0.10038027167320251,
0.10035239160060883,
0.09939438104629517,
0.09890095144510269,
0.0988217368721962,
0.0987129658460617,
0.09841218590736389,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,453 | test | Cn1ccnc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)c1=O | [M+H]+ | null | null | 327.10634 | 60 | null | null | 600 | 703 | 0.031365 | C1CNCC(C1ON2C=CC=CC2=O)C3=NC(=C(C(=N3)F)F)F | 0.100899 | [
"C1CNCC(C1ON2C=CC=CC2=O)C3=NC(=C(C(=N3)F)F)F",
"COC1=NC(=NC=C1)N2CC(C2)OC3=CC(=NC=C3)C(F)(F)F",
"CN1C=CN=C(C1=O)N2CC(C2)OC3=CC(=NC=C3)C(F)(F)F",
"CC1=NC(=CC(=N1)C(F)(F)F)C(=O)NCC2=CC(=NC=C2)OC",
"COC1=C(C(=CC(=C1F)F)C(=O)N2CC(C2)CN3C=NC=N3)F",
"CC1=NOC(=N1)C2CN(C2)C(=O)NC3=CC=CC(=C3)C(F)(F)F",
"CCC1=NOC... | [
0.10089917480945587,
0.09725440293550491,
0.0933159738779068,
0.08927926421165466,
0.08730810880661011,
0.08727084845304489,
0.08723115921020508,
0.08682761341333389,
0.08549670875072479,
0.08531028032302856,
0.08494065701961517,
0.08488156646490097,
0.08361761271953583,
0.0832744389772415... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,454 | test | Cn1ccnc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)c1=O | [M+H]+ | null | null | 327.10634 | 20 | null | null | 122 | 703 | 0.069255 | C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N | 0.098068 | [
"C1C(N(C2=CC=CC=C21)CC3=NC(=NO3)CC(F)(F)F)C(=O)N",
"C1CN(CCN1C2=CC=CC=N2)C(=O)C3=C(OC=N3)C(F)(F)F",
"C1CN(CC1N2C=CN=N2)C(=O)C3=CC=C(C=C3)OC(F)(F)F",
"C1CN(CC1N2N=CC=N2)C(=O)C3=CC=C(C=C3)OC(F)(F)F",
"C1CCN(C1)C(=O)N2N=CC(=N2)C3=CC=C(C=C3)OC(F)(F)F",
"CC1=NOC(=N1)C2CCN(C2)C(=O)C3=C(N=CC=C3)C(F)(F)F",
"CC1... | [
0.09806767106056213,
0.09359775483608246,
0.0935814380645752,
0.09118811041116714,
0.09022276848554611,
0.08980392664670944,
0.08860795944929123,
0.08844615519046783,
0.08837586641311646,
0.08836889266967773,
0.08831202983856201,
0.08822882175445557,
0.08745793998241425,
0.0873572155833244... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,455 | test | Cc1nn2cccc(NS(=O)(=O)c3cc(C)c(F)cc3)c2n1 | [M-H]- | null | null | 319.06705 | 20 | null | null | 34 | 306 | 0.054239 | C1CN(C(=O)N1CC(=O)NC2=NC=CS2)C3=CC=CC=C3F | 0.073177 | [
"C1CN(C(=O)N1CC(=O)NC2=NC=CS2)C3=CC=CC=C3F",
"C1CN(C(=O)N1CC(=O)NC2=NC=CS2)C3=CC=C(C=C3)F",
"C1CN(C(=O)CN1C(=O)CC2=CC=CS2)C3=NC=C(C=N3)F",
"C1CCN(C1)C(=O)C2=NN=C(S2)C(=O)NC3=CC=C(C=C3)F",
"C1CC2=C(C(=O)NC1)SC(=N2)NC(=O)NC3=CC=CC=C3F",
"C1CN(C(=O)N1)C(=O)CSC2=NC=C(N2)C3=CC=C(C=C3)F",
"CCNN1C2=C(C=CC=C2S(... | [
0.07317733019590378,
0.07185441255569458,
0.06964267790317535,
0.06945981830358505,
0.06917519122362137,
0.06648941338062286,
0.06606601178646088,
0.06525309383869171,
0.06523767113685608,
0.06450788676738739,
0.0643065795302391,
0.06427772343158722,
0.06357341259717941,
0.0615737996995449... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,456 | test | Cc1nn2cccc(NS(=O)(=O)c3cc(C)c(F)cc3)c2n1 | [M-H]- | null | null | 319.06705 | 20 | null | null | 4 | 306 | 0.057792 | C1CN(C(=O)N1CC(=O)NC2=NC=CS2)C3=CC=CC=C3F | 0.064893 | [
"C1CN(C(=O)N1CC(=O)NC2=NC=CS2)C3=CC=CC=C3F",
"C1CN(C(=O)N1CC(=O)NC2=NC=CS2)C3=CC=C(C=C3)F",
"C1CN(C(=O)CN1C(=O)CC2=CC=CS2)C3=NC=C(C=N3)F",
"Cc1nn2cccc(NS(=O)(=O)c3cc(C)c(F)cc3)c2n1",
"C1CN(C(=O)CN1C(=O)CC2=CSC=C2)C3=NC=C(C=N3)F",
"C1CCN(C1)C(=O)C2=NN=C(S2)C(=O)NC3=CC=C(C=C3)F",
"C1CC(=O)N(C1)C(=O)CSC2=N... | [
0.0648927390575409,
0.06309805810451508,
0.06167647987604141,
0.057791709899902344,
0.05753323435783386,
0.05699651688337326,
0.05562889575958252,
0.05528757721185684,
0.05474976450204849,
0.05445609614253044,
0.054402049630880356,
0.05272118002176285,
0.05205914378166199,
0.05151362344622... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,457 | test | Cc1nn2cccc(NS(=O)(=O)c3cc(C)c(F)cc3)c2n1 | [M-H]- | null | null | 319.06705 | 60 | null | null | 63 | 306 | 0.029228 | C1CN(CCN1C(=O)C2=CC=C(C=C2)F)C(=O)C3=NSN=C3 | 0.06504 | [
"C1CN(CCN1C(=O)C2=CC=C(C=C2)F)C(=O)C3=NSN=C3",
"CC(=O)C1=CNC(=C1)C(=O)NNC(=S)NC2=CC=CC=C2F",
"C1=COC(=C1)CN2C(=NN=N2)SCCOC3=CC=C(C=C3)F",
"C1CC2=C(C(=O)NC1)SC(=N2)NC(=O)NC3=CC=CC=C3F",
"CC(=O)C1=CNC(=C1)C(=O)NNC(=S)NC2=CC=C(C=C2)F",
"C1CC2=C(C(=O)NC1)SC(=N2)NC(=O)NC3=CC=C(C=C3)F",
"CC1=CSC(=C1)C(=O)N2CC... | [
0.06504035741090775,
0.05931895971298218,
0.05795919895172119,
0.055983953177928925,
0.0543719120323658,
0.05225687474012375,
0.04909931495785713,
0.047894369810819626,
0.04692612960934639,
0.046388622373342514,
0.04625400900840759,
0.046120598912239075,
0.04525545984506607,
0.045226611196... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,458 | test | Cc1nn2cccc(NS(=O)(=O)c3cc(C)c(F)cc3)c2n1 | [M-H]- | null | null | 319.06705 | 20 | null | null | 9 | 306 | -0.000195 | C1=CC=C(C(=C1)OCC(=O)NCCC2=CSC3=NN=CN23)F | 0.008052 | [
"C1=CC=C(C(=C1)OCC(=O)NCCC2=CSC3=NN=CN23)F",
"C1=CC(=CC(=C1)F)OCC(=O)NCCC2=CSC3=NN=CN23",
"CNC1=NC2=C(C=CN2)C(=C1)C3=C(C=C(C=C3)S(=O)(=O)N)F",
"CCN1C=C(C=C(C1=O)F)NC(=O)C2CC(C(S2)C#N)C#N",
"C1C(C(SC1C(=O)NC2=CN(C(=O)C=C2)CCF)C#N)C#N",
"CNS(=O)C1=CN(C(=C1)C(=O)NC2=CC(=C(C=C2)F)C#N)C",
"C1CC12C(CNC2=O)NC(... | [
0.0080519188195467,
0.003139019478112459,
0.0029860353097319603,
0.0029282905161380768,
0.002268001437187195,
0.0016515962779521942,
0.0012935958802700043,
0.0009834261145442724,
-0.00019532721489667892,
-0.0011932635679841042,
-0.0019618128426373005,
-0.003085746429860592,
-0.00316682364791... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,459 | test | Cc1nn2cccc(NS(=O)(=O)c3cc(C)c(F)cc3)c2n1 | [M-H]- | null | null | 319.06705 | 45 | null | null | 88 | 306 | 0.031867 | C1CN(CCN1C(=O)C2=CC=C(C=C2)F)C(=O)C3=NSN=C3 | 0.064337 | [
"C1CN(CCN1C(=O)C2=CC=C(C=C2)F)C(=O)C3=NSN=C3",
"C1CC2=C(C(=O)NC1)SC(=N2)NC(=O)NC3=CC=CC=C3F",
"C1CC2=C(C(=O)NC1)SC(=N2)NC(=O)NC3=CC=C(C=C3)F",
"CC(=O)C1=CNC(=C1)C(=O)NNC(=S)NC2=CC=CC=C2F",
"C1CC1NC(=O)C2=CSC(=N2)NC(=O)NC3=CC=C(C=C3)F",
"CC1=CSC(=C1)C(=O)N2CCN(C(=O)C2)C3=NC=C(C=N3)F",
"CC(=O)C1=CNC(=C1)C... | [
0.06433655321598053,
0.06067880988121033,
0.05784863233566284,
0.05742952600121498,
0.05666157603263855,
0.05352494865655899,
0.05310412868857384,
0.05309068039059639,
0.05173426866531372,
0.05168352276086807,
0.051528237760066986,
0.05117478594183922,
0.0504496730864048,
0.048620071262121... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,460 | test | Cc1nn2cccc(NS(=O)(=O)c3cc(C)c(F)cc3)c2n1 | [M+H]+ | null | null | 321.0816 | 20 | null | null | 126 | 306 | 0.091956 | CC1=CN2C(=O)C(=CN=C2S1)C3=NC(=NO3)CC4CC(C4)F | 0.123182 | [
"CC1=CN2C(=O)C(=CN=C2S1)C3=NC(=NO3)CC4CC(C4)F",
"CN1C2=NC(=S)N(C2C(=O)N(C1=O)C)CC3=CC=C(C=C3)F",
"C1CN(C(=O)N1CC(=O)NC2=NC=CS2)C3=CC=CC=C3F",
"C1CN(C(=O)N1CC(=O)NC2=NC=CS2)C3=CC=C(C=C3)F",
"CN1C(=O)C2=C(NC(=O)NC2C3=CC=C(C=C3)F)N=C1SC",
"CN1C2=C(C(=O)N(C1=O)C)N(C(=S)N2)CC3=CC=C(C=C3)F",
"C1CN(C(=O)N1)C(=... | [
0.12318199872970581,
0.12071369588375092,
0.12027934193611145,
0.11741209775209427,
0.11656995862722397,
0.11595150828361511,
0.11593136191368103,
0.11568408459424973,
0.11508046090602875,
0.11492274701595306,
0.11404530704021454,
0.11388060450553894,
0.11379558593034744,
0.112643927335739... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,461 | test | Cc1nn2cccc(NS(=O)(=O)c3cc(C)c(F)cc3)c2n1 | [M+H]+ | null | null | 321.0816 | 20 | null | null | 36 | 306 | 0.079079 | C1=COC(=C1)CN2C(=NN=N2)SCCOC3=CC=C(C=C3)F | 0.098705 | [
"C1=COC(=C1)CN2C(=NN=N2)SCCOC3=CC=C(C=C3)F",
"CN1C(C(CC1=O)NC(=O)C2=CSN=N2)C3=CC=C(C=C3)F",
"CC1=NSN=C1C(=O)N2CCNC(=O)C2C3=CC(=CC=C3)F",
"C1CC2=C(C(=O)NC1)SC(=N2)NC(=O)NC3=CC=CC=C3F",
"C1CC2=C(C(=O)NC1)SC(=N2)NC(=O)NC3=CC=C(C=C3)F",
"C1CN(CCN1C(=O)C2=CC=C(C=C2)F)C(=O)C3=NSN=C3",
"CCNN1C2=C(C=CC(=C2)F)S(... | [
0.09870472550392151,
0.09562457352876663,
0.0940413549542427,
0.09267709404230118,
0.09217967092990875,
0.09061156958341599,
0.08962730318307877,
0.0879257321357727,
0.08737367391586304,
0.08719626069068909,
0.08708617836236954,
0.08634176105260849,
0.0850689485669136,
0.08437245339155197,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,462 | test | Cc1nn2cccc(NS(=O)(=O)c3cc(C)c(F)cc3)c2n1 | [M+H]+ | null | null | 321.0816 | 60 | null | null | 128 | 306 | 0.034581 | C1CN(CCN1C(=O)C2=CC=C(C=C2)F)C(=O)C3=NSN=C3 | 0.077488 | [
"C1CN(CCN1C(=O)C2=CC=C(C=C2)F)C(=O)C3=NSN=C3",
"C1=COC(=C1)CN2C(=NN=N2)SCCOC3=CC=C(C=C3)F",
"CC1=NSN=C1C(=O)N2CCNC(=O)C2C3=CC(=CC=C3)F",
"C1CC2=C(C(=O)NC1)SC(=N2)NC(=O)NC3=CC=C(C=C3)F",
"C1CC2=C(C(=O)NC1)SC(=N2)NC(=O)NC3=CC=CC=C3F",
"CN1C(C(CC1=O)NC(=O)C2=CSN=N2)C3=CC=C(C=C3)F",
"C1=CC=C(C(=C1)OCCSC2=NN... | [
0.07748772948980331,
0.0771104246377945,
0.07082531601190567,
0.06658517569303513,
0.06634386628866196,
0.0655718594789505,
0.06426562368869781,
0.06313696503639221,
0.06303468346595764,
0.06254512816667557,
0.062064219266176224,
0.06112328916788101,
0.05970512330532074,
0.0584368668496608... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,463 | test | Cc1nn2cccc(NS(=O)(=O)c3cc(C)c(F)cc3)c2n1 | [M+H]+ | null | null | 321.0816 | 30 | null | null | 38 | 306 | 0.037123 | C1CN(CCN1C(=O)C2=CC=C(C=C2)F)C(=O)C3=NSN=C3 | 0.067247 | [
"C1CN(CCN1C(=O)C2=CC=C(C=C2)F)C(=O)C3=NSN=C3",
"C1=COC(=C1)CN2C(=NN=N2)SCCOC3=CC=C(C=C3)F",
"CCCN1C(=NN=N1)COC(=O)C2=CC3=C(S2)C=C(C=C3)F",
"C1CC2=C(C(=O)NC1)SC(=N2)NC(=O)NC3=CC=CC=C3F",
"C1CC2=C(C(=O)NC1)SC(=N2)NC(=O)NC3=CC=C(C=C3)F",
"CC1=NSN=C1C(=O)N2CCNC(=O)C2C3=CC(=CC=C3)F",
"CCCN1C(=NN=N1)COC(=O)C2... | [
0.06724728643894196,
0.06077849492430687,
0.05752716585993767,
0.057420991361141205,
0.05724800378084183,
0.05626768618822098,
0.056207284331321716,
0.055500105023384094,
0.05395277217030525,
0.05316605791449547,
0.05240324139595032,
0.049810413271188736,
0.048795875161886215,
0.0483987331... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,464 | test | Cc1nn2cccc(NS(=O)(=O)c3cc(C)c(F)cc3)c2n1 | [M+H]+ | null | null | 321.0816 | 20 | null | null | 1 | 306 | 0.121531 | Cc1nn2cccc(NS(=O)(=O)c3cc(C)c(F)cc3)c2n1 | 0.121531 | [
"Cc1nn2cccc(NS(=O)(=O)c3cc(C)c(F)cc3)c2n1",
"C1CC(=O)N(C1)C(=O)CSC2=NNC(=N2)C3=CC=CC=C3F",
"CC1=NN=C(S1)NC(=O)CN2C(=O)CCC3=C2C(=CC=C3)F",
"C1=CSC(=C1)N2C(=O)N(N=N2)CCCOC3=CC=C(C=C3)F",
"CC1=CC(=O)N2C(=N1)SC(=N2)NCCOC3=CC=CC=C3F",
"CC1=NN=C(S1)C(=O)NC2CCN(C2=O)C3=CC=CC=C3F",
"C1CN(C(=O)CN1C(=O)CC2=CC=CS2... | [
0.12153089791536331,
0.08919654041528702,
0.08664258569478989,
0.0854753702878952,
0.08331215381622314,
0.0827399343252182,
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0.0819760113954544,
0.08180905878543854,
0.0814942717552185,
0.08106416463851929,
0.08008763194084167,
0.07823631167411804,
0.07783708721399307,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,465 | test | Cc1nn2cccc(NS(=O)(=O)c3cc(C)c(F)cc3)c2n1 | [M+H]+ | null | null | 321.0816 | 60 | null | null | 128 | 306 | 0.034584 | C1CN(CCN1C(=O)C2=CC=C(C=C2)F)C(=O)C3=NSN=C3 | 0.077447 | [
"C1CN(CCN1C(=O)C2=CC=C(C=C2)F)C(=O)C3=NSN=C3",
"C1=COC(=C1)CN2C(=NN=N2)SCCOC3=CC=C(C=C3)F",
"CC1=NSN=C1C(=O)N2CCNC(=O)C2C3=CC(=CC=C3)F",
"C1CC2=C(C(=O)NC1)SC(=N2)NC(=O)NC3=CC=C(C=C3)F",
"C1CC2=C(C(=O)NC1)SC(=N2)NC(=O)NC3=CC=CC=C3F",
"CN1C(C(CC1=O)NC(=O)C2=CSN=N2)C3=CC=C(C=C3)F",
"C1=CC=C(C(=C1)OCCSC2=NN... | [
0.07744652032852173,
0.07705586403608322,
0.07082101702690125,
0.06652932614088058,
0.0662802904844284,
0.06554290652275085,
0.06425225734710693,
0.06313349306583405,
0.06298159807920456,
0.062488626688718796,
0.06203653663396835,
0.0611155740916729,
0.059657223522663116,
0.058426581323146... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,466 | test | Cc1nn2cccc(NS(=O)(=O)c3cc(C)c(F)cc3)c2n1 | [M+H]+ | null | null | 321.0816 | 30 | null | null | 38 | 306 | 0.037117 | C1CN(CCN1C(=O)C2=CC=C(C=C2)F)C(=O)C3=NSN=C3 | 0.067249 | [
"C1CN(CCN1C(=O)C2=CC=C(C=C2)F)C(=O)C3=NSN=C3",
"C1=COC(=C1)CN2C(=NN=N2)SCCOC3=CC=C(C=C3)F",
"CCCN1C(=NN=N1)COC(=O)C2=CC3=C(S2)C=C(C=C3)F",
"C1CC2=C(C(=O)NC1)SC(=N2)NC(=O)NC3=CC=CC=C3F",
"C1CC2=C(C(=O)NC1)SC(=N2)NC(=O)NC3=CC=C(C=C3)F",
"CC1=NSN=C1C(=O)N2CCNC(=O)C2C3=CC(=CC=C3)F",
"CCCN1C(=NN=N1)COC(=O)C2... | [
0.06724938750267029,
0.06078008934855461,
0.05753076821565628,
0.05742032825946808,
0.05724972113966942,
0.0562727190554142,
0.05621189624071121,
0.055498477071523666,
0.053955260664224625,
0.05316665768623352,
0.05240323394536972,
0.04981706663966179,
0.04879620671272278,
0.04840300604701... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,467 | test | Cc1nn2cccc(NS(=O)(=O)c3cc(C)c(F)cc3)c2n1 | [M+H]+ | null | null | 321.0816 | 20 | null | null | 1 | 306 | 0.121396 | Cc1nn2cccc(NS(=O)(=O)c3cc(C)c(F)cc3)c2n1 | 0.121396 | [
"Cc1nn2cccc(NS(=O)(=O)c3cc(C)c(F)cc3)c2n1",
"C1CC(=O)N(C1)C(=O)CSC2=NNC(=N2)C3=CC=CC=C3F",
"CC1=NN=C(S1)NC(=O)CN2C(=O)CCC3=C2C(=CC=C3)F",
"C1=CSC(=C1)N2C(=O)N(N=N2)CCCOC3=CC=C(C=C3)F",
"CC1=CC(=O)N2C(=N1)SC(=N2)NCCOC3=CC=CC=C3F",
"CC1=NN=C(S1)C(=O)NC2CCN(C2=O)C3=CC=CC=C3F",
"C1CSC(=N1)NC(=O)CCC2=NC(=NO2... | [
0.12139563262462616,
0.0889834612607956,
0.08649124205112457,
0.08524306118488312,
0.08303751051425934,
0.08255614340305328,
0.08186744898557663,
0.0818389281630516,
0.08151473104953766,
0.08121256530284882,
0.08081208169460297,
0.07993645966053009,
0.07804063707590103,
0.07757724821567535... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,468 | test | Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1 | [M-H]- | null | null | 319.06705 | 15 | null | null | 1 | 306 | 0.084563 | Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1 | 0.084563 | [
"Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1",
"CCSC1=NC(=O)N(C(=O)N1CC2=CC=C(C=C2)F)CC#N",
"CN(CCC#N)C(=O)CSC1=NN=C(O1)C2=CC=CC=C2F",
"C1C(C(SC1C(=O)NC2=CN(C(=O)C=C2)CCF)C#N)C#N",
"C1CN2C(=CC(=N2)C#N)CN1S(=O)(=O)CC3=CC=C(C=C3)F",
"C=CCNC(=O)C1=CSC(=N1)NC(=O)NC2=CC=C(C=C2)F",
"C=CCSC1=NC(=C(C(=O)N1)NC(=O)C2=C... | [
0.08456286787986755,
0.08405882865190506,
0.07455097883939743,
0.07004605233669281,
0.06915082037448883,
0.0687296986579895,
0.06670130789279938,
0.06659330427646637,
0.06601335108280182,
0.06424243003129959,
0.06263771653175354,
0.061438366770744324,
0.06031615287065506,
0.057338569313287... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,469 | test | Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1 | [M-H]- | null | null | 319.06705 | 15 | null | null | 1 | 306 | 0.082649 | Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1 | 0.082649 | [
"Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1",
"CCSC1=NC(=O)N(C(=O)N1CC2=CC=C(C=C2)F)CC#N",
"CN(CCC#N)C(=O)CSC1=NN=C(O1)C2=CC=CC=C2F",
"C1C(C(SC1C(=O)NC2=CN(C(=O)C=C2)CCF)C#N)C#N",
"C1CN2C(=CC(=N2)C#N)CN1S(=O)(=O)CC3=CC=C(C=C3)F",
"C=CCNC(=O)C1=CSC(=N1)NC(=O)NC2=CC=C(C=C2)F",
"C=CCSC1=NC(=C(C(=O)N1)NC(=O)C2=C... | [
0.0826493352651596,
0.08185598254203796,
0.07149579375982285,
0.06801500916481018,
0.06706778705120087,
0.06551267206668854,
0.06359940767288208,
0.06344980746507645,
0.06186889484524727,
0.059620440006256104,
0.05834998935461044,
0.057866595685482025,
0.056808702647686005,
0.0542007833719... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,470 | test | Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1 | [M-H]- | null | null | 319.06705 | 20 | null | null | 10 | 306 | -0.001956 | C1=CC=C(C(=C1)OCC(=O)NCCC2=CSC3=NN=CN23)F | 0.008052 | [
"C1=CC=C(C(=C1)OCC(=O)NCCC2=CSC3=NN=CN23)F",
"C1=CC(=CC(=C1)F)OCC(=O)NCCC2=CSC3=NN=CN23",
"CNC1=NC2=C(C=CN2)C(=C1)C3=C(C=C(C=C3)S(=O)(=O)N)F",
"CCN1C=C(C=C(C1=O)F)NC(=O)C2CC(C(S2)C#N)C#N",
"C1C(C(SC1C(=O)NC2=CN(C(=O)C=C2)CCF)C#N)C#N",
"CNS(=O)C1=CN(C(=C1)C(=O)NC2=CC(=C(C=C2)F)C#N)C",
"C1CC12C(CNC2=O)NC(... | [
0.0080519188195467,
0.003139019478112459,
0.0029860353097319603,
0.0029282905161380768,
0.002268001437187195,
0.0016515962779521942,
0.0012935958802700043,
0.0009834261145442724,
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-0.003085746429860592,
-0.003166823647916... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,471 | test | Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1 | [M-H]- | null | null | 319.06705 | 15 | null | null | 10 | 306 | -0.001956 | C1=CC=C(C(=C1)OCC(=O)NCCC2=CSC3=NN=CN23)F | 0.008052 | [
"C1=CC=C(C(=C1)OCC(=O)NCCC2=CSC3=NN=CN23)F",
"C1=CC(=CC(=C1)F)OCC(=O)NCCC2=CSC3=NN=CN23",
"CNC1=NC2=C(C=CN2)C(=C1)C3=C(C=C(C=C3)S(=O)(=O)N)F",
"CCN1C=C(C=C(C1=O)F)NC(=O)C2CC(C(S2)C#N)C#N",
"C1C(C(SC1C(=O)NC2=CN(C(=O)C=C2)CCF)C#N)C#N",
"CNS(=O)C1=CN(C(=C1)C(=O)NC2=CC(=C(C=C2)F)C#N)C",
"C1CC12C(CNC2=O)NC(... | [
0.0080519188195467,
0.003139019478112459,
0.0029860353097319603,
0.0029282905161380768,
0.002268001437187195,
0.0016515962779521942,
0.0012935958802700043,
0.0009834261145442724,
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-0.0019618128426373005,
-0.003085746429860592,
-0.003166823647916... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,472 | test | Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1 | [M-H]- | null | null | 319.06705 | 20 | null | null | 15 | 306 | 0.053235 | C1CN(C(=O)N1CC(=O)NC2=NC=CS2)C3=CC=CC=C3F | 0.063791 | [
"C1CN(C(=O)N1CC(=O)NC2=NC=CS2)C3=CC=CC=C3F",
"C1CN(C(=O)N1CC(=O)NC2=NC=CS2)C3=CC=C(C=C3)F",
"C1CC2=C(C(=O)NC1)SC(=N2)NC(=O)NC3=CC=CC=C3F",
"CC(=O)C1=CNC(=C1)C(=O)NNC(=S)NC2=CC=CC=C2F",
"C1CN(C(=O)CN1C(=O)CC2=CC=CS2)C3=NC=C(C=N3)F",
"C1CN(CCN1C(=O)C2=CC=C(C=C2)F)C(=O)C3=NSN=C3",
"C1CC1NC(=O)C2=CSC(=N2)NC... | [
0.06379140168428421,
0.06341490149497986,
0.0625617653131485,
0.061234332621097565,
0.060505833476781845,
0.05954011157155037,
0.0565708726644516,
0.05647879093885422,
0.05617208033800125,
0.0555458702147007,
0.05523936077952385,
0.055063676089048386,
0.05493153631687164,
0.054393902420997... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,473 | test | Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1 | [M-H]- | null | null | 319.06705 | 20 | null | null | 7 | 306 | 0.05583 | C1CN(C(=O)N1CC(=O)NC2=NC=CS2)C3=CC=CC=C3F | 0.063929 | [
"C1CN(C(=O)N1CC(=O)NC2=NC=CS2)C3=CC=CC=C3F",
"C1CN(C(=O)CN1C(=O)CC2=CC=CS2)C3=NC=C(C=N3)F",
"C1CN(C(=O)N1CC(=O)NC2=NC=CS2)C3=CC=C(C=C3)F",
"C1CN(C(=O)CN1C(=O)CC2=CSC=C2)C3=NC=C(C=N3)F",
"C1CCN(C1)C(=O)C2=NN=C(S2)C(=O)NC3=CC=C(C=C3)F",
"C1CN(C(=O)N1)C(=O)CSC2=NC=C(N2)C3=CC=C(C=C3)F",
"Cc1nc2c(NS(=O)(=O)c... | [
0.06392938643693924,
0.06165550276637077,
0.061514586210250854,
0.05760571360588074,
0.05655321478843689,
0.05595332011580467,
0.055830083787441254,
0.055356141179800034,
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0.05421425402164459,
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0.051651060581207275,
0.05058750510215759,
0.0500737279... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,474 | test | Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1 | [M-H]- | null | null | 319.06705 | 45 | null | null | 2 | 306 | 0.032781 | CC(=O)C1=CNC(=C1)C(=O)NNC(=S)NC2=CC=CC=C2F | 0.035434 | [
"CC(=O)C1=CNC(=C1)C(=O)NNC(=S)NC2=CC=CC=C2F",
"Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1",
"C1CN(C(=O)CN1C(=O)CC2=CC=CS2)C3=NC=C(C=N3)F",
"C1CN(C(=O)N1CC(=O)NC2=NC=CS2)C3=CC=C(C=C3)F",
"C1CN(C(=O)N1CC(=O)NC2=NC=CS2)C3=CC=CC=C3F",
"CN=CC(=CN)NC(=O)C1=CSC(=N1)C2=C(C=CC=C2F)O",
"CC(=O)C1=CNC(=C1)C(=O)NNC(=S... | [
0.03543383255600929,
0.03278088569641113,
0.03098483197391033,
0.030907567590475082,
0.030082084238529205,
0.02866394817829132,
0.028357207775115967,
0.027508970350027084,
0.027277901768684387,
0.026609839871525764,
0.024385102093219757,
0.02425573579967022,
0.024228688329458237,
0.0208030... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,475 | test | Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1 | [M-H]- | null | null | 319.06705 | 60 | null | null | 59 | 306 | 0.035727 | C1CN(CCN1C(=O)C2=CC=C(C=C2)F)C(=O)C3=NSN=C3 | 0.067725 | [
"C1CN(CCN1C(=O)C2=CC=C(C=C2)F)C(=O)C3=NSN=C3",
"C1CC2=C(C(=O)NC1)SC(=N2)NC(=O)NC3=CC=CC=C3F",
"CC(=O)C1=CNC(=C1)C(=O)NNC(=S)NC2=CC=CC=C2F",
"C1=COC(=C1)CN2C(=NN=N2)SCCOC3=CC=C(C=C3)F",
"C1CC2=C(C(=O)NC1)SC(=N2)NC(=O)NC3=CC=C(C=C3)F",
"CC(=O)C1=CNC(=C1)C(=O)NNC(=S)NC2=CC=C(C=C2)F",
"C1CC1NC(=O)C2=CSC(=N2... | [
0.0677245482802391,
0.06074312701821327,
0.06002900004386902,
0.059953443706035614,
0.057992175221443176,
0.055510587990283966,
0.05409383773803711,
0.05322388559579849,
0.05116943269968033,
0.05057060718536377,
0.05045410990715027,
0.04982738941907883,
0.048622433096170425,
0.048008155077... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,476 | test | Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1 | [M-H]- | null | null | 319.06705 | 20 | null | null | 1 | 306 | 0.051463 | Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1 | 0.051463 | [
"Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1",
"C1CN(C(=O)CN1C(=O)CC2=CC=CS2)C3=NC=C(C=N3)F",
"C1CN(C(=O)N1CC(=O)NC2=NC=CS2)C3=CC=CC=C3F",
"CC1=NN=C(S1)C(=O)NC2CCN(C2=O)C3=CC=CC=C3F",
"C1CN(C(=O)CN1C(=O)CC2=CSC=C2)C3=NC=C(C=N3)F",
"C1CN(C(=O)N1CC(=O)NC2=NC=CS2)C3=CC=C(C=C3)F",
"C1CC(=O)N(C1)C(=O)CSC2=NNC(=... | [
0.05146303027868271,
0.034309085458517075,
0.03303112834692001,
0.03263181447982788,
0.032276496291160583,
0.029446985572576523,
0.028620244935154915,
0.027573533356189728,
0.02682613767683506,
0.026773329824209213,
0.024451740086078644,
0.023444753140211105,
0.02245955541729927,
0.0224394... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,477 | test | Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1 | [M-H]- | null | null | 319.06705 | 60 | null | null | 53 | 306 | 0.035087 | C1CN(CCN1C(=O)C2=CC=C(C=C2)F)C(=O)C3=NSN=C3 | 0.066394 | [
"C1CN(CCN1C(=O)C2=CC=C(C=C2)F)C(=O)C3=NSN=C3",
"C1CC2=C(C(=O)NC1)SC(=N2)NC(=O)NC3=CC=CC=C3F",
"CC(=O)C1=CNC(=C1)C(=O)NNC(=S)NC2=CC=CC=C2F",
"C1=COC(=C1)CN2C(=NN=N2)SCCOC3=CC=C(C=C3)F",
"C1CC2=C(C(=O)NC1)SC(=N2)NC(=O)NC3=CC=C(C=C3)F",
"CC(=O)C1=CNC(=C1)C(=O)NNC(=S)NC2=CC=C(C=C2)F",
"C1CC1NC(=O)C2=CSC(=N2... | [
0.06639423966407776,
0.05902785062789917,
0.05896591767668724,
0.058283474296331406,
0.056265704333782196,
0.05445301905274391,
0.05252396687865257,
0.051667533814907074,
0.04895738139748573,
0.0488911010324955,
0.04871877282857895,
0.04810529202222824,
0.0468883290886879,
0.04648469761013... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,478 | test | Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1 | [M-H]- | null | null | 319.06705 | 20 | null | null | 1 | 306 | 0.051521 | Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1 | 0.051521 | [
"Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1",
"C1CN(C(=O)CN1C(=O)CC2=CC=CS2)C3=NC=C(C=N3)F",
"C1CN(C(=O)N1CC(=O)NC2=NC=CS2)C3=CC=CC=C3F",
"CC1=NN=C(S1)C(=O)NC2CCN(C2=O)C3=CC=CC=C3F",
"C1CN(C(=O)CN1C(=O)CC2=CSC=C2)C3=NC=C(C=N3)F",
"C1CN(C(=O)N1CC(=O)NC2=NC=CS2)C3=CC=C(C=C3)F",
"C1CC(=O)N(C1)C(=O)CSC2=NNC(=... | [
0.05152059346437454,
0.03434260934591293,
0.033049076795578,
0.03265515714883804,
0.0323125422000885,
0.02946590632200241,
0.028664596378803253,
0.027548838406801224,
0.02680095285177231,
0.026779189705848694,
0.024481890723109245,
0.02347397804260254,
0.022504929453134537,
0.0224862098693... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,479 | test | Cc1csc(C(=O)N2CCN(c3ncc(F)cn3)C(=O)C2)c1 | [M+H]+ | null | null | 321.0816 | 20 | null | null | 85 | 306 | 0.038769 | CN=CC(=CN)NC(=O)C1=CSC(=N1)C2=C(C=CC=C2F)O | 0.076111 | [
"CN=CC(=CN)NC(=O)C1=CSC(=N1)C2=C(C=CC=C2F)O",
"C1CN(C(=O)N1CC(=O)NC2=NC=CS2)C3=CC=CC=C3F",
"C1CN(C(=O)N1CC(=O)NC2=NC=CS2)C3=CC=C(C=C3)F",
"CC(=NNC(=O)CC1=CC(=O)NC(=S)N1)C2=CC=C(C=C2)F",
"CC1=CC(=O)N2C(=N1)SC(=N2)NCCOC3=CC=CC=C3F",
"COC(=O)C1=CC=C(N1C2=CC=C(C=C2)F)C=NNC(=S)N",
"C1CN(C(=O)CN1C(=O)CC2=CC=C... | [
0.07611078768968582,
0.06557467579841614,
0.06462784856557846,
0.06380989402532578,
0.0630127340555191,
0.06294659525156021,
0.06225501373410225,
0.06132259964942932,
0.061099931597709656,
0.060645975172519684,
0.058976806700229645,
0.058788400143384933,
0.05843479186296463,
0.058276768773... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,480 | test | Cc1csc(C(=O)N2CCN(c3ncc(F)cn3)C(=O)C2)c1 | [M+H]+ | null | null | 321.0816 | 20 | null | null | 21 | 306 | 0.060168 | CN=CC(=CN)NC(=O)C1=CSC(=N1)C2=C(C=CC=C2F)O | 0.098355 | [
"CN=CC(=CN)NC(=O)C1=CSC(=N1)C2=C(C=CC=C2F)O",
"CC(=NNC(=O)CC1=CC(=O)NC(=S)N1)C2=CC=C(C=C2)F",
"CC1=CC(=O)N2C(=N1)SC(=N2)NCCOC3=CC=CC=C3F",
"CC(=O)C1=CNC(=C1)C(=O)NNC(=S)NC2=CC=CC=C2F",
"CC(=NNC(=O)CC1=CC(=O)NC(=S)N1)C2=CC=CC=C2F",
"C1CN(C(=O)N1CC(=O)NC2=NC=CS2)C3=CC=C(C=C3)F",
"C1CN(C(=O)N1CC(=O)NC2=NC=... | [
0.09835457801818848,
0.0777650699019432,
0.0753883346915245,
0.07285464555025101,
0.0718320980668068,
0.07020686566829681,
0.069118432700634,
0.06571861356496811,
0.06569256633520126,
0.06547723710536957,
0.06446357071399689,
0.06344536691904068,
0.06312283128499985,
0.06262590736150742,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,481 | test | Cc1csc(C(=O)N2CCN(c3ncc(F)cn3)C(=O)C2)c1 | [M+H]+ | null | null | 321.0816 | 60 | null | null | 22 | 306 | 0.056388 | CN=CC(=CN)NC(=O)C1=CSC(=N1)C2=C(C=CC=C2F)O | 0.101553 | [
"CN=CC(=CN)NC(=O)C1=CSC(=N1)C2=C(C=CC=C2F)O",
"CC(=NNC(=O)CC1=CC(=O)NC(=S)N1)C2=CC=C(C=C2)F",
"CC(=NNC(=O)CC1=CC(=O)NC(=S)N1)C2=CC=CC=C2F",
"CC1=CC(=O)N2C(=N1)SC(=N2)NCCOC3=CC=CC=C3F",
"CC(=O)C1=CNC(=C1)C(=O)NNC(=S)NC2=CC=CC=C2F",
"C1=COC(=C1)CN2C(=NN=N2)SCCOC3=CC=C(C=C3)F",
"CN(CCC#N)C(=O)CSC1=NN=C(O1)... | [
0.10155289620161057,
0.07905231416225433,
0.07313401252031326,
0.07295391708612442,
0.07260394096374512,
0.06750144809484482,
0.06625349074602127,
0.06529843062162399,
0.06503363698720932,
0.06473071128129959,
0.06394229829311371,
0.06281773000955582,
0.061168067157268524,
0.05910682678222... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,482 | test | Cc1csc(C(=O)N2CCN(c3ncc(F)cn3)C(=O)C2)c1 | [M+H]+ | null | null | 321.0816 | 30 | null | null | 5 | 306 | 0.058587 | CN=CC(=CN)NC(=O)C1=CSC(=N1)C2=C(C=CC=C2F)O | 0.083572 | [
"CN=CC(=CN)NC(=O)C1=CSC(=N1)C2=C(C=CC=C2F)O",
"CC(=O)C1=CNC(=C1)C(=O)NNC(=S)NC2=CC=CC=C2F",
"CC(=NNC(=O)CC1=CC(=O)NC(=S)N1)C2=CC=C(C=C2)F",
"CC(=O)C1=CNC(=C1)C(=O)NNC(=S)NC2=CC=C(C=C2)F",
"Cc1csc(C(=O)N2CCN(c3ncc(F)cn3)C(=O)C2)c1",
"CC1=CC(=O)N2C(=N1)SC(=N2)NCCOC3=CC=CC=C3F",
"CC(=NNC(=O)CC1=CC(=O)NC(=S... | [
0.08357199281454086,
0.06881076097488403,
0.06312631815671921,
0.06106482446193695,
0.058587171137332916,
0.0582006573677063,
0.05752427130937576,
0.05743052810430527,
0.05574360862374306,
0.0554007887840271,
0.05482615903019905,
0.05312938615679741,
0.05276894196867943,
0.0511013120412826... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,483 | test | Cc1csc(C(=O)N2CCN(c3ncc(F)cn3)C(=O)C2)c1 | [M+H]+ | null | null | 321.0816 | 20 | null | null | 6 | 306 | 0.061285 | CN=CC(=CN)NC(=O)C1=CSC(=N1)C2=C(C=CC=C2F)O | 0.076857 | [
"CN=CC(=CN)NC(=O)C1=CSC(=N1)C2=C(C=CC=C2F)O",
"C1CN(C(=O)N1CC(=O)NC2=NC=CS2)C3=CC=C(C=C3)F",
"C1CN(C(=O)N1CC(=O)NC2=NC=CS2)C3=CC=CC=C3F",
"CC(=O)C1=CNC(=C1)C(=O)NNC(=S)NC2=CC=CC=C2F",
"C1CN(C(=O)CN1C(=O)CC2=CC=CS2)C3=NC=C(C=N3)F",
"Cc1csc(C(=O)N2CCN(c3ncc(F)cn3)C(=O)C2)c1",
"CC(=NNC(=O)CC1=CC(=O)NC(=S)N... | [
0.07685694098472595,
0.06671950966119766,
0.06661374866962433,
0.06571485847234726,
0.0625724047422409,
0.061285462230443954,
0.060920748859643936,
0.0599975660443306,
0.0592566542327404,
0.05904378741979599,
0.05850262939929962,
0.05616369843482971,
0.055679041892290115,
0.055422198027372... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,484 | test | Cc1csc(C(=O)N2CCN(c3ncc(F)cn3)C(=O)C2)c1 | [M+H]+ | null | null | 321.0816 | 60 | null | null | 23 | 306 | 0.056887 | CN=CC(=CN)NC(=O)C1=CSC(=N1)C2=C(C=CC=C2F)O | 0.102128 | [
"CN=CC(=CN)NC(=O)C1=CSC(=N1)C2=C(C=CC=C2F)O",
"CC(=NNC(=O)CC1=CC(=O)NC(=S)N1)C2=CC=C(C=C2)F",
"CC(=NNC(=O)CC1=CC(=O)NC(=S)N1)C2=CC=CC=C2F",
"CC1=CC(=O)N2C(=N1)SC(=N2)NCCOC3=CC=CC=C3F",
"CC(=O)C1=CNC(=C1)C(=O)NNC(=S)NC2=CC=CC=C2F",
"C1=COC(=C1)CN2C(=NN=N2)SCCOC3=CC=C(C=C3)F",
"CN(CCC#N)C(=O)CSC1=NN=C(O1)... | [
0.10212817788124084,
0.0796366035938263,
0.07373817265033722,
0.07369431853294373,
0.07303397357463837,
0.06820856034755707,
0.06683631241321564,
0.06589124351739883,
0.06545405834913254,
0.06515473127365112,
0.06433477997779846,
0.06330256164073944,
0.0615868978202343,
0.05972808972001076... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,485 | test | Cc1csc(C(=O)N2CCN(c3ncc(F)cn3)C(=O)C2)c1 | [M+H]+ | null | null | 321.0816 | 20 | null | null | 6 | 306 | 0.061627 | CN=CC(=CN)NC(=O)C1=CSC(=N1)C2=C(C=CC=C2F)O | 0.077098 | [
"CN=CC(=CN)NC(=O)C1=CSC(=N1)C2=C(C=CC=C2F)O",
"C1CN(C(=O)N1CC(=O)NC2=NC=CS2)C3=CC=C(C=C3)F",
"C1CN(C(=O)N1CC(=O)NC2=NC=CS2)C3=CC=CC=C3F",
"CC(=O)C1=CNC(=C1)C(=O)NNC(=S)NC2=CC=CC=C2F",
"C1CN(C(=O)CN1C(=O)CC2=CC=CS2)C3=NC=C(C=N3)F",
"Cc1csc(C(=O)N2CCN(c3ncc(F)cn3)C(=O)C2)c1",
"CC(=NNC(=O)CC1=CC(=O)NC(=S)N... | [
0.07709784060716629,
0.06723983585834503,
0.06717371940612793,
0.06596803665161133,
0.06310900300741196,
0.061627183109521866,
0.06117630377411842,
0.06051316112279892,
0.05972512066364288,
0.05929112061858177,
0.05900966748595238,
0.05653484910726547,
0.05614180117845535,
0.05587743967771... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,486 | test | Cc1csc(C(=O)N2CCN(c3ncc(F)cn3)C(=O)C2)c1 | [M+H]+ | null | null | 321.0816 | 30 | null | null | 5 | 306 | 0.059258 | CN=CC(=CN)NC(=O)C1=CSC(=N1)C2=C(C=CC=C2F)O | 0.084276 | [
"CN=CC(=CN)NC(=O)C1=CSC(=N1)C2=C(C=CC=C2F)O",
"CC(=O)C1=CNC(=C1)C(=O)NNC(=S)NC2=CC=CC=C2F",
"CC(=NNC(=O)CC1=CC(=O)NC(=S)N1)C2=CC=C(C=C2)F",
"CC(=O)C1=CNC(=C1)C(=O)NNC(=S)NC2=CC=C(C=C2)F",
"Cc1csc(C(=O)N2CCN(c3ncc(F)cn3)C(=O)C2)c1",
"CC1=CC(=O)N2C(=N1)SC(=N2)NCCOC3=CC=CC=C3F",
"C1CN(C(=O)N1CC(=O)NC2=NC=C... | [
0.08427608758211136,
0.0693865716457367,
0.0638231560587883,
0.06162434071302414,
0.059257544577121735,
0.05915755406022072,
0.0583256259560585,
0.05824603885412216,
0.05668967217206955,
0.056304506957530975,
0.0556432344019413,
0.05366905778646469,
0.053607355803251266,
0.0518479943275451... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,487 | test | Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1 | [M+H]+ | null | null | 321.0816 | 20 | null | null | 1 | 306 | 0.09176 | Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1 | 0.09176 | [
"Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1",
"CN=CC(=CN)NC(=O)C1=CSC(=N1)C2=C(C=CC=C2F)O",
"C1CN(C(=O)N1CC(=O)NC2=NC=CS2)C3=CC=CC=C3F",
"C1CN(C(=O)N1CC(=O)NC2=NC=CS2)C3=CC=C(C=C3)F",
"CC1=CC(=O)N2C(=N1)SC(=N2)NCCOC3=CC=CC=C3F",
"COC(=O)C1=CC=C(N1C2=CC=C(C=C2)F)C=NNC(=S)N",
"CC(=NNC(=O)CC1=CC(=O)NC(=S)N1)C2=... | [
0.09176028519868851,
0.086737260222435,
0.07424177974462509,
0.0730343908071518,
0.0724884644150734,
0.07082965970039368,
0.07056806981563568,
0.07030025869607925,
0.06725852191448212,
0.06716146320104599,
0.06607948243618011,
0.06576922535896301,
0.0655706375837326,
0.06553652882575989,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,488 | test | Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1 | [M+H]+ | null | null | 321.0816 | 20 | null | null | 1 | 306 | 0.087716 | Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1 | 0.087716 | [
"Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1",
"CN=CC(=CN)NC(=O)C1=CSC(=N1)C2=C(C=CC=C2F)O",
"CC(=NNC(=O)CC1=CC(=O)NC(=S)N1)C2=CC=C(C=C2)F",
"C1CN(C(=O)N1CC(=O)NC2=NC=CS2)C3=CC=CC=C3F",
"C1CN(C(=O)N1CC(=O)NC2=NC=CS2)C3=CC=C(C=C3)F",
"C1CN(C(=O)CN1C(=O)CC2=CC=CS2)C3=NC=C(C=N3)F",
"CC1=CC(=O)N2C(=N1)SC(=N2)NCCO... | [
0.08771622180938721,
0.06352925300598145,
0.05444619059562683,
0.05442015826702118,
0.05299825221300125,
0.051991306245326996,
0.05041725933551788,
0.049296218901872635,
0.049288321286439896,
0.04925236478447914,
0.04896059259772301,
0.04710443690419197,
0.04682663083076477,
0.046491116285... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,489 | test | Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1 | [M+H]+ | null | null | 321.0816 | 30 | null | null | 1 | 306 | 0.082521 | Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1 | 0.082521 | [
"Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1",
"CN=CC(=CN)NC(=O)C1=CSC(=N1)C2=C(C=CC=C2F)O",
"C1CN(C(=O)N1CC(=O)NC2=NC=CS2)C3=CC=CC=C3F",
"CC(=O)C1=CNC(=C1)C(=O)NNC(=S)NC2=CC=CC=C2F",
"C1CN(C(=O)N1CC(=O)NC2=NC=CS2)C3=CC=C(C=C3)F",
"CC(=NNC(=O)CC1=CC(=O)NC(=S)N1)C2=CC=C(C=C2)F",
"C1CN(C(=O)CN1C(=O)CC2=CC=CS2)C... | [
0.082520991563797,
0.05172654986381531,
0.04212449491024017,
0.04176606982946396,
0.04162406921386719,
0.041556891053915024,
0.03972819447517395,
0.038153085857629776,
0.03692604601383209,
0.03599004074931145,
0.03452836349606514,
0.03437591716647148,
0.03437521308660507,
0.034093633294105... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,490 | test | Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1 | [M+H]+ | null | null | 321.0816 | 60 | null | null | 1 | 306 | 0.094773 | Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1 | 0.094773 | [
"Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1",
"CN=CC(=CN)NC(=O)C1=CSC(=N1)C2=C(C=CC=C2F)O",
"C1CN(C(=O)N1CC(=O)NC2=NC=CS2)C3=CC=CC=C3F",
"C1CN(C(=O)N1CC(=O)NC2=NC=CS2)C3=CC=C(C=C3)F",
"CC(=NNC(=O)CC1=CC(=O)NC(=S)N1)C2=CC=C(C=C2)F",
"C1CN(C(=O)CN1C(=O)CC2=CC=CS2)C3=NC=C(C=N3)F",
"CC(=O)C1=CNC(=C1)C(=O)NNC(=S)... | [
0.09477300941944122,
0.06959275901317596,
0.05602749064564705,
0.055760327726602554,
0.05501798540353775,
0.05347852408885956,
0.05260934680700302,
0.05176716297864914,
0.05026116222143173,
0.0492648109793663,
0.04902058094739914,
0.04706690460443497,
0.04539591819047928,
0.044888913631439... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,491 | test | Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1 | [M+H]+ | null | null | 321.0816 | 15 | null | null | 1 | 306 | 0.075485 | Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1 | 0.075485 | [
"Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1",
"CN=CC(=CN)NC(=O)C1=CSC(=N1)C2=C(C=CC=C2F)O",
"CC1=CN(N=C1)C2=C(C=C(C=C2)S(=O)(=O)NC3(CC3)C#N)F",
"CC(=NNC(=O)CC1=CC(=O)NC(=S)N1)C2=CC=C(C=C2)F",
"C1CN(C(=O)N1CC(=O)NC2=NC=CS2)C3=CC=CC=C3F",
"C1C(N2C(=CC(=N2)NS(=O)(=O)CC#N)C1F)C3=CC=CC=C3",
"C1CN(C(=O)N1CC(=O)NC2... | [
0.0754847526550293,
0.05334547162055969,
0.052495114505290985,
0.04934481531381607,
0.048998262733221054,
0.04744281619787216,
0.046729762107133865,
0.046687051653862,
0.0451972670853138,
0.0449235662817955,
0.044640835374593735,
0.044389158487319946,
0.043688107281923294,
0.04260623455047... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,492 | test | Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1 | [M+H]+ | null | null | 321.0816 | 20 | null | null | 1 | 306 | 0.080048 | Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1 | 0.080048 | [
"Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1",
"CN=CC(=CN)NC(=O)C1=CSC(=N1)C2=C(C=CC=C2F)O",
"CC(=NNC(=O)CC1=CC(=O)NC(=S)N1)C2=CC=C(C=C2)F",
"C1CN(C(=O)N1CC(=O)NC2=NC=CS2)C3=CC=CC=C3F",
"CC1=CN(N=C1)C2=C(C=C(C=C2)S(=O)(=O)NC3(CC3)C#N)F",
"C1CN(C(=O)N1CC(=O)NC2=NC=CS2)C3=CC=C(C=C3)F",
"C1CN(C(=O)CN1C(=O)CC2=CC... | [
0.08004772663116455,
0.05324716493487358,
0.04652436822652817,
0.046341422945261,
0.046089645475149155,
0.044721584767103195,
0.04395964741706848,
0.04135435074567795,
0.04132918268442154,
0.04118037968873978,
0.04077981412410736,
0.04014328122138977,
0.03961616009473801,
0.039517056196928... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,493 | test | Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1 | [M+H]+ | null | null | 321.0816 | 60 | null | null | 1 | 306 | 0.094782 | Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1 | 0.094782 | [
"Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1",
"CN=CC(=CN)NC(=O)C1=CSC(=N1)C2=C(C=CC=C2F)O",
"C1CN(C(=O)N1CC(=O)NC2=NC=CS2)C3=CC=CC=C3F",
"C1CN(C(=O)N1CC(=O)NC2=NC=CS2)C3=CC=C(C=C3)F",
"CC(=NNC(=O)CC1=CC(=O)NC(=S)N1)C2=CC=C(C=C2)F",
"C1CN(C(=O)CN1C(=O)CC2=CC=CS2)C3=NC=C(C=N3)F",
"CC(=O)C1=CNC(=C1)C(=O)NNC(=S)... | [
0.09478196501731873,
0.06956474483013153,
0.05605582147836685,
0.05578390508890152,
0.05500919371843338,
0.0534977912902832,
0.05263831466436386,
0.05175007879734039,
0.0502772256731987,
0.04926411807537079,
0.04901691898703575,
0.047092169523239136,
0.04541241377592087,
0.0449174493551254... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,494 | test | Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1 | [M+H]+ | null | null | 321.0816 | 20 | null | null | 1 | 306 | 0.080024 | Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1 | 0.080024 | [
"Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1",
"CN=CC(=CN)NC(=O)C1=CSC(=N1)C2=C(C=CC=C2F)O",
"CC(=NNC(=O)CC1=CC(=O)NC(=S)N1)C2=CC=C(C=C2)F",
"C1CN(C(=O)N1CC(=O)NC2=NC=CS2)C3=CC=CC=C3F",
"CC1=CN(N=C1)C2=C(C=C(C=C2)S(=O)(=O)NC3(CC3)C#N)F",
"C1CN(C(=O)N1CC(=O)NC2=NC=CS2)C3=CC=C(C=C3)F",
"C1CN(C(=O)CN1C(=O)CC2=CC... | [
0.08002433180809021,
0.05302806198596954,
0.0463414341211319,
0.046140406280756,
0.045915551483631134,
0.04452691227197647,
0.04376119747757912,
0.041171617805957794,
0.04112669825553894,
0.04102291166782379,
0.04053638130426407,
0.04008316993713379,
0.039362505078315735,
0.039301954209804... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,495 | test | Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1 | [M+H]+ | null | null | 321.0816 | 20 | null | null | 43 | 306 | 0.094554 | C1CN(C(=O)N1CC(=O)NC2=NC=CS2)C3=CC=CC=C3F | 0.114483 | [
"C1CN(C(=O)N1CC(=O)NC2=NC=CS2)C3=CC=CC=C3F",
"CC1=CN2C(=O)C(=CN=C2S1)C3=NC(=NO3)CC4CC(C4)F",
"C1CN(C(=O)N1CC(=O)NC2=NC=CS2)C3=CC=C(C=C3)F",
"CN1C2=NC(=S)N(C2C(=O)N(C1=O)C)CC3=CC=C(C=C3)F",
"CN1C(=O)C2=C(NC(=O)NC2C3=CC=C(C=C3)F)N=C1SC",
"C1CN2C(=CC(=N2)C#N)CN1S(=O)(=O)CC3=CC=C(C=C3)F",
"C1C(N2C(=CC(=N2)N... | [
0.11448271572589874,
0.11415761709213257,
0.11241073906421661,
0.11103912442922592,
0.10976056754589081,
0.10902266949415207,
0.10822834074497223,
0.10762955248355865,
0.10748511552810669,
0.10680346190929413,
0.10524740815162659,
0.10515148937702179,
0.10471029579639435,
0.104684345424175... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,496 | test | Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1 | [M+H]+ | null | null | 321.0816 | 20 | null | null | 5 | 306 | 0.08616 | C1=COC(=C1)CN2C(=NN=N2)SCCOC3=CC=C(C=C3)F | 0.092063 | [
"C1=COC(=C1)CN2C(=NN=N2)SCCOC3=CC=C(C=C3)F",
"C1CC2=C(C(=O)NC1)SC(=N2)NC(=O)NC3=CC=CC=C3F",
"C1CC2=C(C(=O)NC1)SC(=N2)NC(=O)NC3=CC=C(C=C3)F",
"CN1C(C(CC1=O)NC(=O)C2=CSN=N2)C3=CC=C(C=C3)F",
"Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1",
"CC(=O)C1=CNC(=C1)C(=O)NNC(=S)NC2=CC=CC=C2F",
"C1CN(CCN1C(=O)C2=CC=C(C=C... | [
0.09206264466047287,
0.08930724114179611,
0.08726523071527481,
0.0862746462225914,
0.08615972101688385,
0.08392101526260376,
0.08379817008972168,
0.08075886964797974,
0.08054491132497787,
0.08037808537483215,
0.07968491315841675,
0.07956010103225708,
0.07933579385280609,
0.0793200954794883... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,497 | test | Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1 | [M+H]+ | null | null | 321.0816 | 60 | null | null | 38 | 306 | 0.036516 | C1CN(CCN1C(=O)C2=CC=C(C=C2)F)C(=O)C3=NSN=C3 | 0.068323 | [
"C1CN(CCN1C(=O)C2=CC=C(C=C2)F)C(=O)C3=NSN=C3",
"C1=COC(=C1)CN2C(=NN=N2)SCCOC3=CC=C(C=C3)F",
"CC(=O)C1=CNC(=C1)C(=O)NNC(=S)NC2=CC=CC=C2F",
"C1CC2=C(C(=O)NC1)SC(=N2)NC(=O)NC3=CC=CC=C3F",
"CCSC1=NC(=CC(=O)N1)C(=O)NN=CC2=CC=C(C=C2)F",
"C1CC2=C(C(=O)NC1)SC(=N2)NC(=O)NC3=CC=C(C=C3)F",
"CC1=NSN=C1C(=O)N2CCNC(=... | [
0.0683225467801094,
0.06488122791051865,
0.057754650712013245,
0.05708722770214081,
0.05699923262000084,
0.056464117020368576,
0.0550321601331234,
0.05426238477230072,
0.053450360894203186,
0.051976144313812256,
0.05165093392133713,
0.050012074410915375,
0.049654893577098846,
0.04859098047... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,498 | test | Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1 | [M+H]+ | null | null | 321.0816 | 30 | null | null | 12 | 306 | 0.054008 | C1CN(CCN1C(=O)C2=CC=C(C=C2)F)C(=O)C3=NSN=C3 | 0.068702 | [
"C1CN(CCN1C(=O)C2=CC=C(C=C2)F)C(=O)C3=NSN=C3",
"C1=COC(=C1)CN2C(=NN=N2)SCCOC3=CC=C(C=C3)F",
"C1CC2=C(C(=O)NC1)SC(=N2)NC(=O)NC3=CC=CC=C3F",
"C1CC2=C(C(=O)NC1)SC(=N2)NC(=O)NC3=CC=C(C=C3)F",
"CC(=O)C1=CNC(=C1)C(=O)NNC(=S)NC2=CC=CC=C2F",
"CCCN1C(=NN=N1)COC(=O)C2=CC3=C(S2)C=C(C=C3)F",
"CCCN1C(=NN=N1)COC(=O)C... | [
0.06870220601558685,
0.06540025025606155,
0.06332225352525711,
0.062093235552310944,
0.061704326421022415,
0.060365647077560425,
0.058419398963451385,
0.05825227126479149,
0.05790922790765762,
0.057901348918676376,
0.05645095556974411,
0.05400834232568741,
0.05381593480706215,
0.0521330684... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,499 | test | Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1 | [M+H]+ | null | null | 321.0816 | 20 | null | null | 1 | 306 | 0.126195 | Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1 | 0.126195 | [
"Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1",
"C1CC(=O)N(C1)C(=O)CSC2=NNC(=N2)C3=CC=CC=C3F",
"CC1=NN=C(S1)NC(=O)CN2C(=O)CCC3=C2C(=CC=C3)F",
"C1=CSC(=C1)N2C(=O)N(N=N2)CCCOC3=CC=C(C=C3)F",
"CC1=CC(=O)N2C(=N1)SC(=N2)NCCOC3=CC=CC=C3F",
"C1CN(C(=O)CN1C(=O)CC2=CC=CS2)C3=NC=C(C=N3)F",
"C1CN(C(=O)N1CC(=O)NC2=NC=C... | [
0.12619487941265106,
0.09035347402095795,
0.08705008774995804,
0.08672976493835449,
0.08672783523797989,
0.08475008606910706,
0.0844697654247284,
0.08360201865434647,
0.08321632444858551,
0.08237932622432709,
0.08112147450447083,
0.08102650195360184,
0.07907915860414505,
0.0789850354194641... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,500 | test | Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1 | [M+H]+ | null | null | 321.0816 | 60 | null | null | 23 | 306 | 0.03904 | C1CN(CCN1C(=O)C2=CC=C(C=C2)F)C(=O)C3=NSN=C3 | 0.066529 | [
"C1CN(CCN1C(=O)C2=CC=C(C=C2)F)C(=O)C3=NSN=C3",
"C1=COC(=C1)CN2C(=NN=N2)SCCOC3=CC=C(C=C3)F",
"CC1=NSN=C1C(=O)N2CCNC(=O)C2C3=CC(=CC=C3)F",
"CC(=O)C1=CNC(=C1)C(=O)NNC(=S)NC2=CC=CC=C2F",
"CCSC1=NC(=CC(=O)N1)C(=O)NN=CC2=CC=C(C=C2)F",
"C1CC2=C(C(=O)NC1)SC(=N2)NC(=O)NC3=CC=CC=C3F",
"C1CC2=C(C(=O)NC1)SC(=N2)NC(... | [
0.06652910262346268,
0.0628380998969078,
0.055378250777721405,
0.055000025779008865,
0.05486857891082764,
0.05380379408597946,
0.053519356995821,
0.05223781242966652,
0.051965586841106415,
0.05188440531492233,
0.05073767527937889,
0.04976051673293114,
0.04707043617963791,
0.046871859580278... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,501 | test | Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1 | [M+H]+ | null | null | 321.0816 | 30 | null | null | 13 | 306 | 0.044867 | C1CN(CCN1C(=O)C2=CC=C(C=C2)F)C(=O)C3=NSN=C3 | 0.061925 | [
"C1CN(CCN1C(=O)C2=CC=C(C=C2)F)C(=O)C3=NSN=C3",
"C1=COC(=C1)CN2C(=NN=N2)SCCOC3=CC=C(C=C3)F",
"CC(=O)C1=CNC(=C1)C(=O)NNC(=S)NC2=CC=CC=C2F",
"CCCN1C(=NN=N1)COC(=O)C2=CC3=C(S2)C=C(C=C3)F",
"C1CC2=C(C(=O)NC1)SC(=N2)NC(=O)NC3=CC=CC=C3F",
"C1CC2=C(C(=O)NC1)SC(=N2)NC(=O)NC3=CC=C(C=C3)F",
"CCCN1C(=NN=N1)COC(=O)C... | [
0.06192488968372345,
0.05430632457137108,
0.05276099219918251,
0.05212315544486046,
0.05186907574534416,
0.051152199506759644,
0.05038411542773247,
0.04947306960821152,
0.04903222993016243,
0.047882236540317535,
0.04719872027635574,
0.04561968520283699,
0.044867243617773056,
0.044033758342... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,502 | test | Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1 | [M+H]+ | null | null | 321.0816 | 20 | null | null | 1 | 306 | 0.119467 | Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1 | 0.119467 | [
"Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1",
"C1CC(=O)N(C1)C(=O)CSC2=NNC(=N2)C3=CC=CC=C3F",
"CC1=NN=C(S1)NC(=O)CN2C(=O)CCC3=C2C(=CC=C3)F",
"CC1=NN=C(S1)C(=O)NC2CCN(C2=O)C3=CC=CC=C3F",
"CC1=CC(=O)N2C(=N1)SC(=N2)NCCOC3=CC=CC=C3F",
"C1CSC(=N1)NC(=O)CCC2=NC(=NO2)C3=CC=C(C=C3)F",
"C1=CSC(=C1)N2C(=O)N(N=N2)CCC... | [
0.11946664750576019,
0.07647472620010376,
0.07552184164524078,
0.07153114676475525,
0.07061704993247986,
0.07050694525241852,
0.07036399096250534,
0.06960824877023697,
0.06923618912696838,
0.06862712651491165,
0.06831479072570801,
0.06675669550895691,
0.06645695120096207,
0.066080100834369... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,503 | test | Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 | [M-H]- | null | null | 350.02747 | 20 | null | null | 80 | 342 | 0.111581 | O=C(O)CNC(=O)CN=Cc1sc(=S)n(-c2ccccc2)c1O | 0.14387 | [
"O=C(O)CNC(=O)CN=Cc1sc(=S)n(-c2ccccc2)c1O",
"COc1cccc(-c2nnc(CNS(=O)(=O)c3cccs3)o2)c1",
"Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)Nc1cccc(O)c1",
"O=S(=O)(O)c1ccc(O)c(C=NNC(=S)Nc2ccccc2)c1",
"N=S(=O)(O)c1ccc(NC(=S)NC(=O)c2ccc(O)cc2)cc1",
"CN(C(=O)C1=C(O)c2sccc2S(=O)(=O)N1C)c1ccccn1",
"Cc1cc(S(=O)(=O)Nc2nccs2)ccc1N1... | [
0.1438697874546051,
0.14167755842208862,
0.13873960077762604,
0.13810062408447266,
0.1377088725566864,
0.1361682415008545,
0.1345270872116089,
0.134377121925354,
0.13405275344848633,
0.1320476233959198,
0.13175371289253235,
0.13141876459121704,
0.13118845224380493,
0.13074035942554474,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,504 | test | Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 | [M-H]- | null | null | 350.02747 | 20 | null | null | 65 | 342 | 0.102328 | COC(=O)c1scc2[nH]c(S(=O)Cc3cc(OC)ccn3)nc12 | 0.134354 | [
"COC(=O)c1scc2[nH]c(S(=O)Cc3cc(OC)ccn3)nc12",
"N=S(=O)(O)c1ccc(NC(=S)NC(=O)c2ccc(O)cc2)cc1",
"Cc1cnc(NC(=O)C2=C(O)N(C)S(=O)(=O)c3ccccc32)s1",
"NS(=O)(=O)c1ccc(NC(=S)Nc2ccccc2C(=O)O)cc1",
"Cc1nc(CSCC(=O)OCc2nnc(-c3ccco3)o2)cs1",
"CN(Cc1ccsc1)S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1",
"Cc1cc(S(=O)(=O)Nc2nccs... | [
0.13435396552085876,
0.1282794028520584,
0.12620927393436432,
0.1252405047416687,
0.12506695091724396,
0.12465477734804153,
0.1228543221950531,
0.12037607282400131,
0.12006253004074097,
0.11999137699604034,
0.118868887424469,
0.11801277101039886,
0.11786895990371704,
0.11744078248739243,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,505 | test | Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 | [M-H]- | null | null | 350.02747 | 60 | null | null | 194 | 342 | 0.075541 | N#Cc1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)o1 | 0.12724 | [
"N#Cc1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)o1",
"O=C(CCS(=O)(=O)c1cccc2nsnc12)NCc1ccco1",
"Cc1csc(SCC(=O)NC(=O)Nc2ccc3c(c2)OCO3)n1",
"CN(Cc1ccco1)C(=O)CS(=O)(=O)c1cccc2nsnc12",
"O=C(CCS(=O)(=O)c1cccc2nonc12)NCc1cccs1",
"O=C(Cn1c(O)csc1=S)NCc1ccc2c(c1)NC(=O)CO2",
"O=C(CSc1nc2ccccc2o1)NCCN1C(=O)CSC1=O",
"N... | [
0.1272398978471756,
0.1272118240594864,
0.1260434091091156,
0.12562134861946106,
0.12548118829727173,
0.12455471605062485,
0.12171956896781921,
0.12130163609981537,
0.11876248568296432,
0.11856301873922348,
0.11714765429496765,
0.11694422364234924,
0.11568018794059753,
0.1156340017914772,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,506 | test | Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 | [M-H]- | null | null | 350.02747 | 30 | null | null | 123 | 342 | 0.06732 | O=C(CN1CSCC1=O)Nc1nc2cc3c(cc2s1)OCCO3 | 0.10534 | [
"O=C(CN1CSCC1=O)Nc1nc2cc3c(cc2s1)OCCO3",
"O=C(Cn1c(O)csc1=S)NCc1ccc2c(c1)NC(=O)CO2",
"COC(=O)c1scc2[nH]c(S(=O)Cc3cc(OC)ccn3)nc12",
"Cc1csc(=O)n1CCC(=O)OCc1cc(=O)n2ccsc2n1",
"N#Cc1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)o1",
"NS(=O)(=O)c1ccsc1C(=O)NC1CC(=O)Nc2ccccc21",
"NSOc1cccc(N2Cc3ccc(OSN)cc3OC2=O)c1",
"... | [
0.10534010082483292,
0.10344457626342773,
0.10159695148468018,
0.10136298090219498,
0.10117222368717194,
0.10012307018041611,
0.10003051906824112,
0.09981095045804977,
0.0989445298910141,
0.09808772057294846,
0.09729679673910141,
0.0940304771065712,
0.0932244285941124,
0.09256448596715927,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,507 | test | Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 | [M-H]- | null | null | 350.02747 | 20 | null | null | 110 | 342 | 0.087799 | COC(=O)c1scc2[nH]c(S(=O)Cc3cc(OC)ccn3)nc12 | 0.131168 | [
"COC(=O)c1scc2[nH]c(S(=O)Cc3cc(OC)ccn3)nc12",
"NS(=O)(=O)c1ccc(NC(=S)Nc2ccccc2C(=O)O)cc1",
"N=S(=O)(O)c1ccc(NC(=S)NC(=O)c2ccc(O)cc2)cc1",
"Cc1cnc(NC(=O)C2=C(O)N(C)S(=O)(=O)c3ccccc32)s1",
"NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(C(=O)O)cc2)cc1",
"NS(=O)(=O)c1ccc(NC(=S)Nc2cccc(C(=O)O)c2)cc1",
"CS(=O)(=O)c1ccc(NS(=O)... | [
0.13116781413555145,
0.130380317568779,
0.1296187937259674,
0.12402664124965668,
0.12359734624624252,
0.121455118060112,
0.12026385962963104,
0.11946189403533936,
0.11780484020709991,
0.11748448759317398,
0.11504796147346497,
0.11490502208471298,
0.11466009169816971,
0.1145242229104042,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,508 | test | Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 | [M+H]+ | null | null | 352.04202 | 20 | null | null | 179 | 342 | 0.091901 | COC(=O)C(C(=O)C(=O)Nc1cccc(C)c1)c1nc(=N)ss1 | 0.150442 | [
"COC(=O)C(C(=O)C(=O)Nc1cccc(C)c1)c1nc(=N)ss1",
"NS(=O)(=O)c1ccc(NC(=S)Nc2ccccc2C(=O)O)cc1",
"Cc1csc(SCC(=O)NC(=O)Nc2ccc3c(c2)OCO3)n1",
"O=S(=O)(O)c1ccc(O)c(C=NNC(=S)Nc2ccccc2)c1",
"N#Cc1ccccc1S(=O)(=O)Nc1ccc(CS(N)(=O)=O)cc1",
"N=S(=O)(O)c1ccc(NC(=S)NC(=O)c2ccc(O)cc2)cc1",
"O=C(CCS(=O)(=O)c1cccc2nonc12)N... | [
0.15044225752353668,
0.14025619626045227,
0.13794688880443573,
0.1368725448846817,
0.134765625,
0.13459111750125885,
0.1319480985403061,
0.1303771585226059,
0.12996195256710052,
0.12973856925964355,
0.1293303221464157,
0.12751923501491547,
0.1260787695646286,
0.1260116845369339,
0.125559... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,509 | test | Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 | [M+H]+ | null | null | 352.04202 | 20 | null | null | 220 | 342 | 0.075458 | O=C(CCS(=O)(=O)c1cccc2nsnc12)NCc1ccco1 | 0.15238 | [
"O=C(CCS(=O)(=O)c1cccc2nsnc12)NCc1ccco1",
"O=C(CCS(=O)(=O)c1cccc2nonc12)NCc1cccs1",
"CN(Cc1ccco1)C(=O)CS(=O)(=O)c1cccc2nsnc12",
"CC(Oc1ccc(C#N)cc1)C(=O)NNS(=O)(=O)c1cccs1",
"Cc1csc(SCC(=O)NC(=O)Nc2ccc3c(c2)OCO3)n1",
"N#Cc1ccccc1S(=O)(=O)Nc1ccc(CS(N)(=O)=O)cc1",
"COC(=O)C(C(=O)C(=O)Nc1cccc(C)c1)c1nc(=N)s... | [
0.15238016843795776,
0.15215614438056946,
0.14656586945056915,
0.14171668887138367,
0.1393088400363922,
0.13808493316173553,
0.13796129822731018,
0.13782519102096558,
0.1344466656446457,
0.1323966681957245,
0.13150638341903687,
0.131125345826149,
0.13066095113754272,
0.1304890215396881,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,510 | test | Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 | [M+H]+ | null | null | 352.04202 | 60 | null | null | 231 | 342 | 0.065985 | O=C(CCS(=O)(=O)c1cccc2nsnc12)NCc1ccco1 | 0.151191 | [
"O=C(CCS(=O)(=O)c1cccc2nsnc12)NCc1ccco1",
"O=C(CCS(=O)(=O)c1cccc2nonc12)NCc1cccs1",
"CN(Cc1ccco1)C(=O)CS(=O)(=O)c1cccc2nsnc12",
"CC(Oc1ccc(C#N)cc1)C(=O)NNS(=O)(=O)c1cccs1",
"Cc1csc(SCC(=O)NC(=O)Nc2ccc3c(c2)OCO3)n1",
"N#Cc1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)o1",
"O=C(CSc1nc2ccccc2o1)NCCN1C(=O)CSC1=O",
"... | [
0.15119090676307678,
0.1507565826177597,
0.14332112669944763,
0.13710716366767883,
0.13487619161605835,
0.13251657783985138,
0.13221223652362823,
0.13191945850849152,
0.13115401566028595,
0.12985070049762726,
0.1295093446969986,
0.1279710829257965,
0.12758415937423706,
0.1274990737438202,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,511 | test | Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 | [M+H]+ | null | null | 352.04202 | 30 | null | null | 241 | 342 | 0.050899 | O=C(CCS(=O)(=O)c1cccc2nsnc12)NCc1ccco1 | 0.151995 | [
"O=C(CCS(=O)(=O)c1cccc2nsnc12)NCc1ccco1",
"O=C(CCS(=O)(=O)c1cccc2nonc12)NCc1cccs1",
"CN(Cc1ccco1)C(=O)CS(=O)(=O)c1cccc2nsnc12",
"Cc1csc(SCC(=O)NC(=O)Nc2ccc3c(c2)OCO3)n1",
"O=C(Cc1cccs1)NNS(=O)(=O)c1ccc2c(c1)CC(=O)N2",
"O=C(CSc1nc2ccccc2o1)NCCN1C(=O)CSC1=O",
"Cc1csc(=O)n1CCC(=O)OCc1cc(=O)n2ccsc2n1",
"C... | [
0.1519954353570938,
0.14975988864898682,
0.1409296691417694,
0.12828870117664337,
0.12745657563209534,
0.1268719732761383,
0.1256721466779709,
0.12516149878501892,
0.12503351271152496,
0.12443814426660538,
0.12272924184799194,
0.12127726525068283,
0.11866471916437149,
0.1154758557677269,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,512 | test | Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 | [M+H]+ | null | null | 352.04202 | 20 | null | null | 238 | 342 | 0.054954 | O=C(CCS(=O)(=O)c1cccc2nsnc12)NCc1ccco1 | 0.152235 | [
"O=C(CCS(=O)(=O)c1cccc2nsnc12)NCc1ccco1",
"O=C(CCS(=O)(=O)c1cccc2nonc12)NCc1cccs1",
"CN(Cc1ccco1)C(=O)CS(=O)(=O)c1cccc2nsnc12",
"Cc1csc(SCC(=O)NC(=O)Nc2ccc3c(c2)OCO3)n1",
"O=C(Cc1cccs1)NNS(=O)(=O)c1ccc2c(c1)CC(=O)N2",
"O=C(CSc1nc2ccccc2o1)NCCN1C(=O)CSC1=O",
"N#Cc1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)o1",
... | [
0.15223458409309387,
0.1498648226261139,
0.14210207760334015,
0.13018782436847687,
0.12794017791748047,
0.1276945024728775,
0.12685070931911469,
0.12599706649780273,
0.12583476305007935,
0.12518978118896484,
0.12446019053459167,
0.12344285845756531,
0.12056225538253784,
0.11604980379343033... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,513 | test | Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 | [M+H]+ | null | null | 352.04202 | 60 | null | null | 232 | 342 | 0.064574 | O=C(CCS(=O)(=O)c1cccc2nsnc12)NCc1ccco1 | 0.151559 | [
"O=C(CCS(=O)(=O)c1cccc2nsnc12)NCc1ccco1",
"O=C(CCS(=O)(=O)c1cccc2nonc12)NCc1cccs1",
"CN(Cc1ccco1)C(=O)CS(=O)(=O)c1cccc2nsnc12",
"CC(Oc1ccc(C#N)cc1)C(=O)NNS(=O)(=O)c1cccs1",
"Cc1csc(SCC(=O)NC(=O)Nc2ccc3c(c2)OCO3)n1",
"O=C(CSc1nc2ccccc2o1)NCCN1C(=O)CSC1=O",
"N#Cc1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)o1",
"... | [
0.15155938267707825,
0.15067988634109497,
0.14333084225654602,
0.13517524302005768,
0.13428330421447754,
0.13177013397216797,
0.13141648471355438,
0.13032713532447815,
0.12955324351787567,
0.12936723232269287,
0.12826766073703766,
0.1274491250514984,
0.1269083321094513,
0.1268061399459839,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,514 | test | Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 | [M+H]+ | null | null | 352.04202 | 30 | null | null | 241 | 342 | 0.04968 | O=C(CCS(=O)(=O)c1cccc2nsnc12)NCc1ccco1 | 0.151853 | [
"O=C(CCS(=O)(=O)c1cccc2nsnc12)NCc1ccco1",
"O=C(CCS(=O)(=O)c1cccc2nonc12)NCc1cccs1",
"CN(Cc1ccco1)C(=O)CS(=O)(=O)c1cccc2nsnc12",
"Cc1csc(SCC(=O)NC(=O)Nc2ccc3c(c2)OCO3)n1",
"O=C(Cc1cccs1)NNS(=O)(=O)c1ccc2c(c1)CC(=O)N2",
"O=C(CSc1nc2ccccc2o1)NCCN1C(=O)CSC1=O",
"Cc1csc(=O)n1CCC(=O)OCc1cc(=O)n2ccsc2n1",
"C... | [
0.1518528163433075,
0.14934247732162476,
0.1405506730079651,
0.12750114500522614,
0.12718670070171356,
0.1263877898454666,
0.12534499168395996,
0.12479068338871002,
0.12378063052892685,
0.12346848100423813,
0.12200205028057098,
0.11996742337942123,
0.1177520602941513,
0.11542223393917084,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,515 | test | Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 | [M+H]+ | null | null | 352.04202 | 20 | null | null | 238 | 342 | 0.054868 | O=C(CCS(=O)(=O)c1cccc2nsnc12)NCc1ccco1 | 0.152248 | [
"O=C(CCS(=O)(=O)c1cccc2nsnc12)NCc1ccco1",
"O=C(CCS(=O)(=O)c1cccc2nonc12)NCc1cccs1",
"CN(Cc1ccco1)C(=O)CS(=O)(=O)c1cccc2nsnc12",
"Cc1csc(SCC(=O)NC(=O)Nc2ccc3c(c2)OCO3)n1",
"O=C(Cc1cccs1)NNS(=O)(=O)c1ccc2c(c1)CC(=O)N2",
"O=C(CSc1nc2ccccc2o1)NCCN1C(=O)CSC1=O",
"N#Cc1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)o1",
... | [
0.15224795043468475,
0.1498635709285736,
0.14209726452827454,
0.13015682995319366,
0.1279241144657135,
0.12767437100410461,
0.12677407264709473,
0.12598830461502075,
0.12573695182800293,
0.12518881261348724,
0.1244150698184967,
0.12334750592708588,
0.12050492316484451,
0.11604542285203934,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,516 | test | Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 | [M-H]- | null | null | 350.02747 | 20 | null | null | 68 | 342 | 0.116177 | O=C(O)CNC(=O)CN=Cc1sc(=S)n(-c2ccccc2)c1O | 0.145552 | [
"O=C(O)CNC(=O)CN=Cc1sc(=S)n(-c2ccccc2)c1O",
"COc1cccc(-c2nnc(CNS(=O)(=O)c3cccs3)o2)c1",
"Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)Nc1cccc(O)c1",
"O=S(=O)(O)c1ccc(O)c(C=NNC(=S)Nc2ccccc2)c1",
"N=S(=O)(O)c1ccc(NC(=S)NC(=O)c2ccc(O)cc2)cc1",
"CN(C(=O)C1=C(O)c2sccc2S(=O)(=O)N1C)c1ccccn1",
"Cc1cc(S(=O)(=O)Nc2nccs2)ccc1N1... | [
0.1455518901348114,
0.14546631276607513,
0.14216908812522888,
0.1403452306985855,
0.14028051495552063,
0.13994115591049194,
0.13908834755420685,
0.13832128047943115,
0.13742773234844208,
0.13624261319637299,
0.13581272959709167,
0.13517627120018005,
0.13496366143226624,
0.1339491903781891,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,517 | test | Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 | [M-H]- | null | null | 350.02747 | 20 | null | null | 36 | 342 | 0.117266 | COC(=O)c1scc2[nH]c(S(=O)Cc3cc(OC)ccn3)nc12 | 0.140643 | [
"COC(=O)c1scc2[nH]c(S(=O)Cc3cc(OC)ccn3)nc12",
"Cc1cnc(NC(=O)C2=C(O)N(C)S(=O)(=O)c3ccccc32)s1",
"N=S(=O)(O)c1ccc(NC(=S)NC(=O)c2ccc(O)cc2)cc1",
"CCN1C(=O)c2ccc(C(=O)N=c3sccn3C)cc2S1(=O)=O",
"Cc1cc(S(=O)(=O)Nc2nccs2)ccc1N1C(=O)CCC1=O",
"Cc1nc(CSCC(=O)OCc2nnc(-c3ccco3)o2)cs1",
"Cn1c(=O)c(=O)n(C)c2cc(NS(=O)(... | [
0.140642911195755,
0.1383679211139679,
0.13517296314239502,
0.13273723423480988,
0.1324630230665207,
0.13211627304553986,
0.13046395778656006,
0.13009777665138245,
0.12969690561294556,
0.12922385334968567,
0.12773142755031586,
0.1270599365234375,
0.12680602073669434,
0.12488025426864624,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,518 | test | Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 | [M-H]- | null | null | 350.02747 | 60 | null | null | 104 | 342 | 0.106403 | Cc1csc(SCC(=O)NC(=O)Nc2ccc3c(c2)OCO3)n1 | 0.134931 | [
"Cc1csc(SCC(=O)NC(=O)Nc2ccc3c(c2)OCO3)n1",
"COC(=O)C(C(=O)C(=O)Nc1cccc(C)c1)c1nc(=N)ss1",
"O=C(O)CNC(=O)CN=Cc1sc(=S)n(-c2ccccc2)c1O",
"CN1c2ccccc2C(C(=O)Nc2nccs2)C(=O)CS1(=O)=O",
"N#Cc1ccccc1S(=O)(=O)Nc1ccc(CS(N)(=O)=O)cc1",
"N=S(=O)(O)c1ccc(NC(=S)NC(=O)c2ccc(O)cc2)cc1",
"N#Cc1ccsc1NC(=O)c1ccc(S(=O)(=O)... | [
0.13493143022060394,
0.13457530736923218,
0.13403408229351044,
0.13380537927150726,
0.13284090161323547,
0.1328195035457611,
0.13221074640750885,
0.1321946382522583,
0.13202624022960663,
0.1300446093082428,
0.12936320900917053,
0.12915490567684174,
0.1281137764453888,
0.12762953341007233,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,519 | test | Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 | [M-H]- | null | null | 350.02747 | 30 | null | null | 93 | 342 | 0.078954 | O=C(CN1CSCC1=O)Nc1nc2cc3c(cc2s1)OCCO3 | 0.110407 | [
"O=C(CN1CSCC1=O)Nc1nc2cc3c(cc2s1)OCCO3",
"COC(=O)c1scc2[nH]c(S(=O)Cc3cc(OC)ccn3)nc12",
"O=C(Cn1c(O)csc1=S)NCc1ccc2c(c1)NC(=O)CO2",
"Cc1nc(CSCC(=O)OCc2nnc(-c3ccco3)o2)cs1",
"N#Cc1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)o1",
"NSOc1cccc(N2Cc3ccc(OSN)cc3OC2=O)c1",
"NSOc1ccc(N2Cc3ccc(OSN)cc3OC2=O)cc1",
"Cc1csc(=... | [
0.11040673404932022,
0.1087183952331543,
0.1079571470618248,
0.10550917685031891,
0.10548888891935349,
0.10465475916862488,
0.10352955758571625,
0.1033802479505539,
0.10239265114068985,
0.10227742046117783,
0.10086357593536377,
0.09952127933502197,
0.09943974018096924,
0.09874327480792999,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,520 | test | Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 | [M-H]- | null | null | 350.02747 | 20 | null | null | 83 | 342 | 0.095932 | COC(=O)c1scc2[nH]c(S(=O)Cc3cc(OC)ccn3)nc12 | 0.134908 | [
"COC(=O)c1scc2[nH]c(S(=O)Cc3cc(OC)ccn3)nc12",
"N=S(=O)(O)c1ccc(NC(=S)NC(=O)c2ccc(O)cc2)cc1",
"NS(=O)(=O)c1ccc(NC(=S)Nc2ccccc2C(=O)O)cc1",
"Cc1cnc(NC(=O)C2=C(O)N(C)S(=O)(=O)c3ccccc32)s1",
"NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(C(=O)O)cc2)cc1",
"Cn1c(=O)c(=O)n(C)c2cc(NS(=O)(=O)c3cccs3)ccc21",
"NS(=O)(=O)c1ccc(NC(=... | [
0.13490769267082214,
0.13095209002494812,
0.12898893654346466,
0.1287437081336975,
0.12395299971103668,
0.12385009974241257,
0.12174275517463684,
0.12165328860282898,
0.12153217196464539,
0.11856157332658768,
0.11831307411193848,
0.11780191957950592,
0.11755131185054779,
0.1167541593313217... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,521 | test | Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 | [M-H]- | null | null | 350.02747 | 60 | null | null | 100 | 342 | 0.107139 | Cc1csc(SCC(=O)NC(=O)Nc2ccc3c(c2)OCO3)n1 | 0.135017 | [
"Cc1csc(SCC(=O)NC(=O)Nc2ccc3c(c2)OCO3)n1",
"COC(=O)C(C(=O)C(=O)Nc1cccc(C)c1)c1nc(=N)ss1",
"O=C(O)CNC(=O)CN=Cc1sc(=S)n(-c2ccccc2)c1O",
"CN1c2ccccc2C(C(=O)Nc2nccs2)C(=O)CS1(=O)=O",
"N=S(=O)(O)c1ccc(NC(=S)NC(=O)c2ccc(O)cc2)cc1",
"N#Cc1ccccc1S(=O)(=O)Nc1ccc(CS(N)(=O)=O)cc1",
"NS(=O)(=O)c1ccc(NC(=S)Nc2ccccc2... | [
0.13501715660095215,
0.13479012250900269,
0.13448302447795868,
0.13413430750370026,
0.13358494639396667,
0.1328982263803482,
0.13267920911312103,
0.13208818435668945,
0.13198836147785187,
0.13081882894039154,
0.12981043756008148,
0.1296263039112091,
0.1285088062286377,
0.12834836542606354,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,522 | test | Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 | [M-H]- | null | null | 350.02747 | 30 | null | null | 93 | 342 | 0.078956 | O=C(CN1CSCC1=O)Nc1nc2cc3c(cc2s1)OCCO3 | 0.110405 | [
"O=C(CN1CSCC1=O)Nc1nc2cc3c(cc2s1)OCCO3",
"COC(=O)c1scc2[nH]c(S(=O)Cc3cc(OC)ccn3)nc12",
"O=C(Cn1c(O)csc1=S)NCc1ccc2c(c1)NC(=O)CO2",
"Cc1nc(CSCC(=O)OCc2nnc(-c3ccco3)o2)cs1",
"N#Cc1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)o1",
"NSOc1cccc(N2Cc3ccc(OSN)cc3OC2=O)c1",
"NSOc1ccc(N2Cc3ccc(OSN)cc3OC2=O)cc1",
"Cc1csc(=... | [
0.11040475219488144,
0.10871875286102295,
0.10796278715133667,
0.10550585389137268,
0.10548721998929977,
0.10465685278177261,
0.1035323515534401,
0.10338552296161652,
0.10239240527153015,
0.10228104889392853,
0.10086654126644135,
0.09952425956726074,
0.0994483008980751,
0.09874796867370605... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,523 | test | Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 | [M-H]- | null | null | 350.02747 | 20 | null | null | 84 | 342 | 0.095729 | COC(=O)c1scc2[nH]c(S(=O)Cc3cc(OC)ccn3)nc12 | 0.134811 | [
"COC(=O)c1scc2[nH]c(S(=O)Cc3cc(OC)ccn3)nc12",
"N=S(=O)(O)c1ccc(NC(=S)NC(=O)c2ccc(O)cc2)cc1",
"NS(=O)(=O)c1ccc(NC(=S)Nc2ccccc2C(=O)O)cc1",
"Cc1cnc(NC(=O)C2=C(O)N(C)S(=O)(=O)c3ccccc32)s1",
"NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(C(=O)O)cc2)cc1",
"Cn1c(=O)c(=O)n(C)c2cc(NS(=O)(=O)c3cccs3)ccc21",
"NS(=O)(=O)c1ccc(NC(=... | [
0.13481058180332184,
0.13081730902194977,
0.1289549618959427,
0.12858833372592926,
0.12386947125196457,
0.12364479154348373,
0.12166346609592438,
0.12157074362039566,
0.1214282214641571,
0.11839830875396729,
0.11808169633150101,
0.11769959330558777,
0.11744140833616257,
0.1166624203324318,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,524 | test | Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 | [M+H]+ | null | null | 352.04202 | 20 | null | null | 148 | 342 | 0.100174 | COC(=O)C(C(=O)C(=O)Nc1cccc(C)c1)c1nc(=N)ss1 | 0.150507 | [
"COC(=O)C(C(=O)C(=O)Nc1cccc(C)c1)c1nc(=N)ss1",
"O=S(=O)(O)c1ccc(O)c(C=NNC(=S)Nc2ccccc2)c1",
"NS(=O)(=O)c1ccc(NC(=S)Nc2ccccc2C(=O)O)cc1",
"Cc1csc(SCC(=O)NC(=O)Nc2ccc3c(c2)OCO3)n1",
"N=S(=O)(O)c1ccc(NC(=S)NC(=O)c2ccc(O)cc2)cc1",
"O=C(O)CNC(=O)CN=Cc1sc(=S)n(-c2ccccc2)c1O",
"N#Cc1ccccc1S(=O)(=O)Nc1ccc(CS(N)... | [
0.1505068838596344,
0.1423114389181137,
0.1408584862947464,
0.13901497423648834,
0.1386953741312027,
0.1373278796672821,
0.1372021585702896,
0.13289521634578705,
0.13061723113059998,
0.13059154152870178,
0.1305810511112213,
0.1304113268852234,
0.13032664358615875,
0.1287192851305008,
0.1... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,525 | test | Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 | [M+H]+ | null | null | 352.04202 | 20 | null | null | 199 | 342 | 0.086867 | O=C(CCS(=O)(=O)c1cccc2nsnc12)NCc1ccco1 | 0.150646 | [
"O=C(CCS(=O)(=O)c1cccc2nsnc12)NCc1ccco1",
"O=C(CCS(=O)(=O)c1cccc2nonc12)NCc1cccs1",
"CN(Cc1ccco1)C(=O)CS(=O)(=O)c1cccc2nsnc12",
"Cc1csc(SCC(=O)NC(=O)Nc2ccc3c(c2)OCO3)n1",
"CC(Oc1ccc(C#N)cc1)C(=O)NNS(=O)(=O)c1cccs1",
"N#Cc1ccccc1S(=O)(=O)Nc1ccc(CS(N)(=O)=O)cc1",
"N#Cc1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)o1... | [
0.15064585208892822,
0.15009349584579468,
0.14755350351333618,
0.1422463208436966,
0.14084254205226898,
0.14064407348632812,
0.139908567070961,
0.1392252892255783,
0.13443252444267273,
0.13377246260643005,
0.13272732496261597,
0.13200606405735016,
0.12988923490047455,
0.12955689430236816,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,526 | test | Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 | [M+H]+ | null | null | 352.04202 | 30 | null | null | 242 | 342 | 0.05002 | O=C(CCS(=O)(=O)c1cccc2nsnc12)NCc1ccco1 | 0.152093 | [
"O=C(CCS(=O)(=O)c1cccc2nsnc12)NCc1ccco1",
"O=C(CCS(=O)(=O)c1cccc2nonc12)NCc1cccs1",
"CN(Cc1ccco1)C(=O)CS(=O)(=O)c1cccc2nsnc12",
"Cc1csc(SCC(=O)NC(=O)Nc2ccc3c(c2)OCO3)n1",
"O=C(Cc1cccs1)NNS(=O)(=O)c1ccc2c(c1)CC(=O)N2",
"O=C(CSc1nc2ccccc2o1)NCCN1C(=O)CSC1=O",
"Cc1csc(=O)n1CCC(=O)OCc1cc(=O)n2ccsc2n1",
"C... | [
0.15209268033504486,
0.14984232187271118,
0.14089065790176392,
0.12806007266044617,
0.12684281170368195,
0.12628133594989777,
0.1251755654811859,
0.12464076280593872,
0.12374107539653778,
0.12318217009305954,
0.12202979624271393,
0.1200924888253212,
0.11778325587511063,
0.11556409299373627... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,527 | test | Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 | [M+H]+ | null | null | 352.04202 | 60 | null | null | 223 | 342 | 0.068538 | O=C(CCS(=O)(=O)c1cccc2nsnc12)NCc1ccco1 | 0.15142 | [
"O=C(CCS(=O)(=O)c1cccc2nsnc12)NCc1ccco1",
"O=C(CCS(=O)(=O)c1cccc2nonc12)NCc1cccs1",
"CN(Cc1ccco1)C(=O)CS(=O)(=O)c1cccc2nsnc12",
"CC(Oc1ccc(C#N)cc1)C(=O)NNS(=O)(=O)c1cccs1",
"Cc1csc(SCC(=O)NC(=O)Nc2ccc3c(c2)OCO3)n1",
"O=C(CSc1nc2ccccc2o1)NCCN1C(=O)CSC1=O",
"N#Cc1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)o1",
"... | [
0.15142029523849487,
0.150136798620224,
0.14384861290454865,
0.13749726116657257,
0.13484393060207367,
0.1332964152097702,
0.13284321129322052,
0.13189536333084106,
0.1310604065656662,
0.13067542016506195,
0.13030341267585754,
0.12869784235954285,
0.12857478857040405,
0.1270286738872528,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,528 | test | Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 | [M+H]+ | null | null | 352.04202 | 15 | null | null | 229 | 342 | 0.069191 | O=C(CCS(=O)(=O)c1cccc2nsnc12)NCc1ccco1 | 0.149544 | [
"O=C(CCS(=O)(=O)c1cccc2nsnc12)NCc1ccco1",
"O=C(CCS(=O)(=O)c1cccc2nonc12)NCc1cccs1",
"CN(Cc1ccco1)C(=O)CS(=O)(=O)c1cccc2nsnc12",
"Cc1csc(SCC(=O)NC(=O)Nc2ccc3c(c2)OCO3)n1",
"N#Cc1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)o1",
"N#Cc1ccccc1S(=O)(=O)Nc1ccc(CS(N)(=O)=O)cc1",
"COC(=O)c1sccc1S(=O)(=O)NCc1cnn2ccccc12",
... | [
0.14954355359077454,
0.1487472951412201,
0.14324764907360077,
0.13656307756900787,
0.1302998811006546,
0.12868304550647736,
0.12681125104427338,
0.12536528706550598,
0.12457460910081863,
0.12376300990581512,
0.123409204185009,
0.1210603415966034,
0.12075448781251907,
0.11952623724937439,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,529 | test | Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 | [M+H]+ | null | null | 352.04202 | 20 | null | null | 238 | 342 | 0.056421 | O=C(CCS(=O)(=O)c1cccc2nsnc12)NCc1ccco1 | 0.153759 | [
"O=C(CCS(=O)(=O)c1cccc2nsnc12)NCc1ccco1",
"O=C(CCS(=O)(=O)c1cccc2nonc12)NCc1cccs1",
"CN(Cc1ccco1)C(=O)CS(=O)(=O)c1cccc2nsnc12",
"Cc1csc(SCC(=O)NC(=O)Nc2ccc3c(c2)OCO3)n1",
"O=C(Cc1cccs1)NNS(=O)(=O)c1ccc2c(c1)CC(=O)N2",
"O=C(CSc1nc2ccccc2o1)NCCN1C(=O)CSC1=O",
"N#Cc1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)o1",
... | [
0.1537594050168991,
0.150675430893898,
0.1437540501356125,
0.1309579759836197,
0.12863962352275848,
0.12846992909908295,
0.12698626518249512,
0.12682099640369415,
0.1263027936220169,
0.12539932131767273,
0.12469661235809326,
0.12326421588659286,
0.12078108638525009,
0.11749731749296188,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,530 | test | Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 | [M+H]+ | null | null | 352.04202 | 60 | null | null | 226 | 342 | 0.067432 | O=C(CCS(=O)(=O)c1cccc2nsnc12)NCc1ccco1 | 0.151198 | [
"O=C(CCS(=O)(=O)c1cccc2nsnc12)NCc1ccco1",
"O=C(CCS(=O)(=O)c1cccc2nonc12)NCc1cccs1",
"CN(Cc1ccco1)C(=O)CS(=O)(=O)c1cccc2nsnc12",
"CC(Oc1ccc(C#N)cc1)C(=O)NNS(=O)(=O)c1cccs1",
"Cc1csc(SCC(=O)NC(=O)Nc2ccc3c(c2)OCO3)n1",
"O=C(CSc1nc2ccccc2o1)NCCN1C(=O)CSC1=O",
"N#Cc1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)o1",
"... | [
0.15119841694831848,
0.14987951517105103,
0.14340585470199585,
0.13608483970165253,
0.1344059705734253,
0.13258661329746246,
0.13190054893493652,
0.1308099776506424,
0.1303388923406601,
0.12973347306251526,
0.12904617190361023,
0.12787289917469025,
0.12783172726631165,
0.12636852264404297,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,531 | test | Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 | [M+H]+ | null | null | 352.04202 | 20 | null | null | 238 | 342 | 0.055918 | O=C(CCS(=O)(=O)c1cccc2nsnc12)NCc1ccco1 | 0.153681 | [
"O=C(CCS(=O)(=O)c1cccc2nsnc12)NCc1ccco1",
"O=C(CCS(=O)(=O)c1cccc2nonc12)NCc1cccs1",
"CN(Cc1ccco1)C(=O)CS(=O)(=O)c1cccc2nsnc12",
"Cc1csc(SCC(=O)NC(=O)Nc2ccc3c(c2)OCO3)n1",
"O=C(Cc1cccs1)NNS(=O)(=O)c1ccc2c(c1)CC(=O)N2",
"O=C(CSc1nc2ccccc2o1)NCCN1C(=O)CSC1=O",
"Cc1csc(=O)n1CCC(=O)OCc1cc(=O)n2ccsc2n1",
"N... | [
0.15368080139160156,
0.15046614408493042,
0.14357396960258484,
0.13061951100826263,
0.12854881584644318,
0.1282886266708374,
0.126697838306427,
0.12659993767738342,
0.12620311975479126,
0.12482094019651413,
0.12437747418880463,
0.12269824743270874,
0.12041139602661133,
0.11746986955404282,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,532 | test | O=S(=O)(c1c(O)cc(O)cc1)N1Cc2c(C1)c(O)cc(O)c2 | [M-H]- | null | null | 322.03908 | 15 | null | null | 189 | 312 | 0.020726 | CSCCC(C(=O)O)N1C(=O)C2=C(C1=O)C=C(C=C2)C(=O)O | 0.106518 | [
"CSCCC(C(=O)O)N1C(=O)C2=C(C1=O)C=C(C=C2)C(=O)O",
"C=CS(=O)(=O)OCCC(=O)CN1C(=O)C2=CC=CC=C2C1=O",
"CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)N=O",
"COC(=O)C1=CC(=C(C=C1)C(=O)OC)N2C(=O)CSCC2=O",
"COC(=O)CSCCC(=O)ON1C(=O)C2=CC=CC=C2C1=O",
"CCOC(=O)CN1C(=O)C(=CC2=CC(=C(C=C2)O)O)SC1=O",
"CS(=O)(=O)C1(CCC1)C... | [
0.1065175011754036,
0.10155987739562988,
0.08753960579633713,
0.08632104098796844,
0.085752934217453,
0.08573403209447861,
0.0845232754945755,
0.08439230918884277,
0.08424969762563705,
0.08420616388320923,
0.08418918401002884,
0.08280965685844421,
0.08242270350456238,
0.08125695586204529,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,533 | test | O=S(=O)(c1c(O)cc(O)cc1)N1Cc2c(C1)c(O)cc(O)c2 | [M-H]- | null | null | 322.03908 | 15 | null | null | 187 | 312 | 0.032344 | CSCCC(C(=O)O)N1C(=O)C2=C(C1=O)C=C(C=C2)C(=O)O | 0.126981 | [
"CSCCC(C(=O)O)N1C(=O)C2=C(C1=O)C=C(C=C2)C(=O)O",
"C=CS(=O)(=O)OCCC(=O)CN1C(=O)C2=CC=CC=C2C1=O",
"CCOC(=O)CN1C(=O)C(=CC2=C(C=C(C=C2)O)O)SC1=O",
"COC1=C(C2=C(C=C1)C=C(SC2=O)C(=O)NCC(=O)O)OC",
"CCOC(=O)CN1C(=O)C(=CC2=CC(=C(C=C2)O)O)SC1=O",
"CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)N=O",
"COC(=O)CSCCC(=O... | [
0.1269814670085907,
0.11716962605714798,
0.10570080578327179,
0.10541429370641708,
0.10434272885322571,
0.10307659953832626,
0.10117578506469727,
0.10109588503837585,
0.10097498446702957,
0.10065410286188126,
0.10042960196733475,
0.09777048230171204,
0.09751803427934647,
0.0950007364153862... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,534 | test | O=S(=O)(c1c(O)cc(O)cc1)N1Cc2c(C1)c(O)cc(O)c2 | [M-H]- | null | null | 322.03908 | 20 | null | null | 25 | 312 | -0.014842 | C1CCS(=O)(=O)C(C1)C(=O)ON2C(=O)C3=CC=CC=C3C2=O | 0.005416 | [
"C1CCS(=O)(=O)C(C1)C(=O)ON2C(=O)C3=CC=CC=C3C2=O",
"C1CC(S(=O)(=O)C1)CC(=O)ON2C(=O)C3=CC=CC=C3C2=O",
"C1CC(CS(=O)(=O)C1)C(=O)ON2C(=O)C3=CC=CC=C3C2=O",
"CS(=O)(=O)C1(CCC1)C(=O)ON2C(=O)C3=CC=CC=C3C2=O",
"C1CS(=O)(=O)CC1CC(=O)ON2C(=O)C3=CC=CC=C3C2=O",
"CC1(CCCS1(=O)=O)C(=O)ON2C(=O)C3=CC=CC=C3C2=O",
"CC(=O)C... | [
0.0054163821041584015,
0.0019640373066067696,
0.001197604462504387,
-0.00046447059139609337,
-0.001171046169474721,
-0.002803386654704809,
-0.004709858912974596,
-0.004866492934525013,
-0.007659289985895157,
-0.007873302325606346,
-0.008388089947402477,
-0.009417111054062843,
-0.009787922725... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,535 | test | O=S(=O)(c1c(O)cc(O)cc1)N1Cc2c(C1)c(O)cc(O)c2 | [M-H]- | null | null | 322.03908 | 60 | null | null | 218 | 312 | 0.00795 | C=CS(=O)(=O)OCCC(=O)CN1C(=O)C2=CC=CC=C2C1=O | 0.088986 | [
"C=CS(=O)(=O)OCCC(=O)CN1C(=O)C2=CC=CC=C2C1=O",
"CSCCC(C(=O)O)N1C(=O)C2=C(C1=O)C=C(C=C2)C(=O)O",
"COC(=O)CSCCC(=O)ON1C(=O)C2=CC=CC=C2C1=O",
"CC1(CCCS1(=O)=O)C(=O)ON2C(=O)C3=CC=CC=C3C2=O",
"CS(=O)(=O)C1(CCC1)C(=O)ON2C(=O)C3=CC=CC=C3C2=O",
"CCOC(=O)CN1C(=O)C(=CC2=CC(=C(C=C2)O)O)SC1=O",
"COC(=O)C1=CC(=C(C=C... | [
0.08898594975471497,
0.08440032601356506,
0.07713806629180908,
0.07626134157180786,
0.0761733129620552,
0.073578380048275,
0.0735129714012146,
0.07316648215055466,
0.07229582220315933,
0.07220160961151123,
0.07137955725193024,
0.07105527073144913,
0.07089836150407791,
0.07084162533283234,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,536 | test | O=S(=O)(c1c(O)cc(O)cc1)N1Cc2c(C1)c(O)cc(O)c2 | [M-H]- | null | null | 322.03908 | 15 | null | null | 25 | 312 | -0.014842 | C1CCS(=O)(=O)C(C1)C(=O)ON2C(=O)C3=CC=CC=C3C2=O | 0.005416 | [
"C1CCS(=O)(=O)C(C1)C(=O)ON2C(=O)C3=CC=CC=C3C2=O",
"C1CC(S(=O)(=O)C1)CC(=O)ON2C(=O)C3=CC=CC=C3C2=O",
"C1CC(CS(=O)(=O)C1)C(=O)ON2C(=O)C3=CC=CC=C3C2=O",
"CS(=O)(=O)C1(CCC1)C(=O)ON2C(=O)C3=CC=CC=C3C2=O",
"C1CS(=O)(=O)CC1CC(=O)ON2C(=O)C3=CC=CC=C3C2=O",
"CC1(CCCS1(=O)=O)C(=O)ON2C(=O)C3=CC=CC=C3C2=O",
"CC(=O)C... | [
0.0054163821041584015,
0.0019640373066067696,
0.001197604462504387,
-0.00046447059139609337,
-0.001171046169474721,
-0.002803386654704809,
-0.004709858912974596,
-0.004866492934525013,
-0.007659289985895157,
-0.007873302325606346,
-0.008388089947402477,
-0.009417111054062843,
-0.009787922725... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,537 | test | COC(=O)c1sccc1NC(=O)C1C2C=CC(O2)C1C(=O)O | [M-H]- | null | null | 322.03908 | 20 | null | null | 226 | 312 | 0.042732 | CSCCC(C(=O)O)N1C(=O)C2=C(C1=O)C=C(C=C2)C(=O)O | 0.136258 | [
"CSCCC(C(=O)O)N1C(=O)C2=C(C1=O)C=C(C=C2)C(=O)O",
"C=CS(=O)(=O)OCCC(=O)CN1C(=O)C2=CC=CC=C2C1=O",
"COC1=C(C2=C(C=C1)C=C(SC2=O)C(=O)NCC(=O)O)OC",
"CCOC(=O)CN1C(=O)C(=CC2=CC(=C(C=C2)O)O)SC1=O",
"CCOC(=O)CN1C(=O)C(=CC2=C(C=C(C=C2)O)O)SC1=O",
"COC(=O)CSCCC(=O)ON1C(=O)C2=CC=CC=C2C1=O",
"CS(=O)(=O)C1=CC=C(C=C1)... | [
0.13625849783420563,
0.13485154509544373,
0.1334480494260788,
0.13299240171909332,
0.13172268867492676,
0.12637898325920105,
0.12001417577266693,
0.11905698478221893,
0.11903733760118484,
0.11867500096559525,
0.11771300435066223,
0.11721300333738327,
0.11718947440385818,
0.1163384020328521... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,538 | test | COC(=O)c1sccc1NC(=O)C1C2C=CC(O2)C1C(=O)O | [M-H]- | null | null | 322.03908 | 20 | null | null | 202 | 312 | 0.050594 | CSCCC(C(=O)O)N1C(=O)C2=C(C1=O)C=C(C=C2)C(=O)O | 0.145782 | [
"CSCCC(C(=O)O)N1C(=O)C2=C(C1=O)C=C(C=C2)C(=O)O",
"C=CS(=O)(=O)OCCC(=O)CN1C(=O)C2=CC=CC=C2C1=O",
"COC1=C(C2=C(C=C1)C=C(SC2=O)C(=O)NCC(=O)O)OC",
"CCOC(=O)CN1C(=O)C(=CC2=C(C=C(C=C2)O)O)SC1=O",
"CCOC(=O)CN1C(=O)C(=CC2=CC(=C(C=C2)O)O)SC1=O",
"CS(=O)(=O)C1=CC=C(C=C1)CN2C=C(C(=O)C(=C2)O)C(=O)O",
"C1=CC=C2C=C(C... | [
0.1457822173833847,
0.13399368524551392,
0.13300438225269318,
0.12914487719535828,
0.12827660143375397,
0.12278237193822861,
0.12128235399723053,
0.12116190791130066,
0.1209120824933052,
0.12071007490158081,
0.12050286680459976,
0.11878034472465515,
0.11775072664022446,
0.11513849347829819... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,539 | test | COC(=O)c1sccc1NC(=O)C1C2C=CC(O2)C1C(=O)O | [M-H]- | null | null | 322.03908 | 60 | null | null | 241 | 312 | 0.036194 | C=CS(=O)(=O)OCCC(=O)CN1C(=O)C2=CC=CC=C2C1=O | 0.131461 | [
"C=CS(=O)(=O)OCCC(=O)CN1C(=O)C2=CC=CC=C2C1=O",
"CCOC(=O)CN1C(=O)C(=CC2=CC(=C(C=C2)O)O)SC1=O",
"COC(=O)CSCCC(=O)ON1C(=O)C2=CC=CC=C2C1=O",
"CSCCC(C(=O)O)N1C(=O)C2=C(C1=O)C=C(C=C2)C(=O)O",
"COC1=C(C2=C(C=C1)C=C(SC2=O)C(=O)NCC(=O)O)OC",
"CCOC(=O)CN1C(=O)C(=CC2=C(C=C(C=C2)O)O)SC1=O",
"CSCCC(C(=O)O)NC(=O)C1=C... | [
0.13146068155765533,
0.1293388158082962,
0.12757360935211182,
0.1273244023323059,
0.1254940927028656,
0.1244574636220932,
0.1174209713935852,
0.11645272374153137,
0.11342531442642212,
0.11290790140628815,
0.1123129203915596,
0.11128086596727371,
0.1102154478430748,
0.10944169759750366,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,540 | test | COC(=O)c1sccc1NC(=O)C1C2C=CC(O2)C1C(=O)O | [M-H]- | null | null | 322.03908 | 15 | null | null | 155 | 312 | 0.039633 | CSCCC(C(=O)O)N1C(=O)C2=C(C1=O)C=C(C=C2)C(=O)O | 0.1203 | [
"CSCCC(C(=O)O)N1C(=O)C2=C(C1=O)C=C(C=C2)C(=O)O",
"C=CS(=O)(=O)OCCC(=O)CN1C(=O)C2=CC=CC=C2C1=O",
"CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)N=O",
"COC(=O)C1=CC(=C(C=C1)C(=O)OC)N2C(=O)CSCC2=O",
"CS(=O)(=O)C1=CC=C(C=C1)CN2C=C(C(=O)C(=C2)O)C(=O)O",
"COC1=C(C2=C(C=C1)C=C(SC2=O)C(=O)NCC(=O)O)OC",
"CCOC(=O)C... | [
0.12029983103275299,
0.11111600697040558,
0.10016053169965744,
0.09866642951965332,
0.09813504666090012,
0.09749790281057358,
0.09718599170446396,
0.09576351195573807,
0.09441424906253815,
0.09376294910907745,
0.09368611127138138,
0.09334446489810944,
0.09232668578624725,
0.090988539159297... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,541 | test | COC(=O)c1sccc1NC(=O)C1C2C=CC(O2)C1C(=O)O | [M-H]- | null | null | 322.03908 | 20 | null | null | 152 | 312 | 0.041632 | CSCCC(C(=O)O)N1C(=O)C2=C(C1=O)C=C(C=C2)C(=O)O | 0.118128 | [
"CSCCC(C(=O)O)N1C(=O)C2=C(C1=O)C=C(C=C2)C(=O)O",
"C=CS(=O)(=O)OCCC(=O)CN1C(=O)C2=CC=CC=C2C1=O",
"COC(=O)C1=CC(=C(C=C1)C(=O)OC)N2C(=O)CSCC2=O",
"CCOC(=O)CN1C(=O)C(=CC2=CC(=C(C=C2)O)O)SC1=O",
"COC1=C(C2=C(C=C1)C=C(SC2=O)C(=O)NCC(=O)O)OC",
"CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)N=O",
"CCOC(=O)CN1C(=O... | [
0.11812844127416611,
0.1128491684794426,
0.0993068590760231,
0.0979752168059349,
0.09789931774139404,
0.09767569601535797,
0.09706304967403412,
0.09502966701984406,
0.0946846455335617,
0.09467524290084839,
0.09453974664211273,
0.09432199597358704,
0.09357867389917374,
0.09341726452112198,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,542 | test | COc1c(C(=O)N2CCc3c(C2)[nH]cn3)ccc(Cl)c1 | [M-H]- | null | null | 290.07018 | 20 | null | null | 6 | 4,416 | 0.061888 | CNC(=O)CN1C=C(C2=C1C=C(C=C2)Cl)C(=O)NC=C | 0.076701 | [
"CNC(=O)CN1C=C(C2=C1C=C(C=C2)Cl)C(=O)NC=C",
"CC1(C(=O)NC(=O)CN1CC2=C(C=C(C=C2)C#N)Cl)C",
"CNC1=C(C(=O)C=C(N1C)C2=CC=C(C=C2)Cl)C(=O)N",
"CN1CCN(CC1)C2=C(C(=O)C3=C(C2=O)C=NC=C3)Cl",
"CC(=O)C1=CC=C(C=C1)NC(=O)C(=CNCCCl)C#N",
"COc1c(C(=O)N2CCc3c(C2)[nH]cn3)ccc(Cl)c1",
"C1COCCN1C(=O)C(=CNC2=CC=C(C=C2)Cl)C#N"... | [
0.07670058310031891,
0.06669537723064423,
0.06397226452827454,
0.0636429563164711,
0.062272779643535614,
0.06188803166151047,
0.061252713203430176,
0.06071314215660095,
0.06026746332645416,
0.060192886739969254,
0.06009727716445923,
0.05958385765552521,
0.05943673104047775,
0.0584499500691... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,543 | test | COc1c(C(=O)N2CCc3c(C2)[nH]cn3)ccc(Cl)c1 | [M-H]- | null | null | 290.07018 | 20 | null | null | 6 | 4,416 | 0.061565 | CNC(=O)CN1C=C(C2=C1C=C(C=C2)Cl)C(=O)NC=C | 0.075794 | [
"CNC(=O)CN1C=C(C2=C1C=C(C=C2)Cl)C(=O)NC=C",
"CC1(C(=O)NC(=O)CN1CC2=C(C=C(C=C2)C#N)Cl)C",
"CNC1=C(C(=O)C=C(N1C)C2=CC=C(C=C2)Cl)C(=O)N",
"CC(=O)C1=CC=C(C=C1)NC(=O)C(=CNCCCl)C#N",
"CN1CCN(CC1)C2=C(C(=O)C3=C(C2=O)C=NC=C3)Cl",
"COc1c(C(=O)N2CCc3c(C2)[nH]cn3)ccc(Cl)c1",
"C1=CC=C(C(=C1)OCCCC(=O)N(CC#N)CC#N)Cl"... | [
0.07579440623521805,
0.06659106910228729,
0.06304454803466797,
0.06268654763698578,
0.06191421300172806,
0.061565279960632324,
0.061292894184589386,
0.06128329783678055,
0.061102259904146194,
0.06069903075695038,
0.060500264167785645,
0.05944662541151047,
0.059115808457136154,
0.0583405680... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,544 | test | COc1c(C(=O)N2CCc3c(C2)[nH]cn3)ccc(Cl)c1 | [M-H]- | null | null | 290.07018 | 60 | null | null | 2 | 4,416 | 0.068096 | CNC(=O)CN1C=C(C2=C1C=C(C=C2)Cl)C(=O)NC=C | 0.071875 | [
"CNC(=O)CN1C=C(C2=C1C=C(C=C2)Cl)C(=O)NC=C",
"COc1c(C(=O)N2CCc3c(C2)[nH]cn3)ccc(Cl)c1",
"CC1(C(=O)NC(=O)CN1CC2=C(C=C(C=C2)C#N)Cl)C",
"CC(=O)C1=CC=C(C=C1)NC=C(C#N)C(=O)NCCCl",
"CC(=O)C1=CC=C(C=C1)NC(=O)C(=CNCCCl)C#N",
"CC(=O)CN1C(=O)N(C(=N1)C2=CC=C(C=C2)Cl)C3CC3",
"C1COCCN1C(=O)C(=CNC2=CC=C(C=C2)Cl)C#N",
... | [
0.07187490165233612,
0.06809598207473755,
0.06564480066299438,
0.06457358598709106,
0.06347282230854034,
0.06152176484465599,
0.060685474425554276,
0.06066077947616577,
0.059733569622039795,
0.059588320553302765,
0.059378840029239655,
0.05896151810884476,
0.0586160272359848,
0.057639721781... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,545 | test | COc1c(C(=O)N2CCc3c(C2)[nH]cn3)ccc(Cl)c1 | [M-H]- | null | null | 290.07018 | 30 | null | null | 14 | 4,416 | 0.047747 | CNC(=O)CN1C=C(C2=C1C=C(C=C2)Cl)C(=O)NC=C | 0.067086 | [
"CNC(=O)CN1C=C(C2=C1C=C(C=C2)Cl)C(=O)NC=C",
"CC1(C(=O)NC(=O)CN1CC2=C(C=C(C=C2)C#N)Cl)C",
"CC(=O)C1=CC=C(C=C1)NC(=O)C(=CNCCCl)C#N",
"CNC1=C(C(=O)C=C(N1C)C2=CC=C(C=C2)Cl)C(=O)N",
"C1=CC=C(C(=C1)OCCCC(=O)N(CC#N)CC#N)Cl",
"CC(C(=O)N)NC1=C(C=C(C=N1)C2=CC=CC=C2Cl)O",
"CN1CCN(CC1)C2=C(C(=O)C3=C(C2=O)C=NC=C3)Cl... | [
0.06708645075559616,
0.055030591785907745,
0.05495281517505646,
0.05401957780122757,
0.05395890399813652,
0.0530802458524704,
0.052086468786001205,
0.05141255259513855,
0.05138992518186569,
0.04930637776851654,
0.04924046993255615,
0.04906193166971207,
0.04879382625222206,
0.04774710536003... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
509,546 | test | COc1c(C(=O)N2CCc3c(C2)[nH]cn3)ccc(Cl)c1 | [M-H]- | null | null | 290.07018 | 20 | null | null | 4 | 4,416 | 0.06441 | CNC(=O)CN1C=C(C2=C1C=C(C=C2)Cl)C(=O)NC=C | 0.078372 | [
"CNC(=O)CN1C=C(C2=C1C=C(C=C2)Cl)C(=O)NC=C",
"CC1(C(=O)NC(=O)CN1CC2=C(C=C(C=C2)C#N)Cl)C",
"CN1CCN(CC1)C2=C(C(=O)C3=C(C2=O)C=NC=C3)Cl",
"COc1c(C(=O)N2CCc3c(C2)[nH]cn3)ccc(Cl)c1",
"CNC1=C(C(=O)C=C(N1C)C2=CC=C(C=C2)Cl)C(=O)N",
"CC(C)CN1C(=O)C(=CC(=N1)C2=CC=CC=N2)C(=O)Cl",
"CC(=O)CN1C(=O)N(C(=N1)C2=CC=C(C=C2... | [
0.07837153971195221,
0.0670064389705658,
0.06555690616369247,
0.06441020220518112,
0.06378220021724701,
0.06344818323850632,
0.06320217251777649,
0.06277014315128326,
0.061190929263830185,
0.06025073304772377,
0.05958615988492966,
0.05899205803871155,
0.05865282565355301,
0.058636389672756... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
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