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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
507,047 | test | Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1 | [M-H]- | null | null | 325.03316 | 30 | null | null | 2 | 62 | 0.081126 | CN1C(=C(C=N1)C(=S)N)NC(=O)CC2=C(C=CC=C2Cl)F | 0.085154 | [
"CN1C(=C(C=N1)C(=S)N)NC(=O)CC2=C(C=CC=C2Cl)F",
"Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1",
"C1CC1C2=NC(=NN2)SCC(=O)NC3=C(C=C(C=C3)F)Cl",
"C1CC1C2=NC(=NN2)SCC(=O)NC3=C(C=CC(=C3)Cl)F",
"C1CC1C2=NC(=NN2)SCC(=O)NC3=CC(=C(C=C3)F)Cl",
"C=CCN1C=NN=C1SCC(=O)NC2=C(C=CC(=C2)Cl)F",
"C=CCN1C=NN=C1SCC(=O)NC2=C(C=C(C=... | [
0.08515410870313644,
0.08112625777721405,
0.054903678596019745,
0.05310026928782463,
0.045398835092782974,
0.04124843701720238,
0.04120822623372078,
0.036466822028160095,
0.036156632006168365,
0.035810407251119614,
0.035636644810438156,
0.03427676111459732,
0.03357583284378052,
0.033201105... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,048 | test | Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1 | [M-H]- | null | null | 325.03316 | 60 | null | null | 2 | 62 | 0.079538 | CN1C(=C(C=N1)C(=S)N)NC(=O)CC2=C(C=CC=C2Cl)F | 0.086009 | [
"CN1C(=C(C=N1)C(=S)N)NC(=O)CC2=C(C=CC=C2Cl)F",
"Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1",
"C1CC1C2=NC(=NN2)SCC(=O)NC3=C(C=C(C=C3)F)Cl",
"C1CC1C2=NC(=NN2)SCC(=O)NC3=C(C=CC(=C3)Cl)F",
"C1CC1C2=NC(=NN2)SCC(=O)NC3=CC(=C(C=C3)F)Cl",
"C=CCN1C=NN=C1SCC(=O)NC2=C(C=C(C=C2)F)Cl",
"C=CCN1C=NN=C1SCC(=O)NC2=C(C=CC(=... | [
0.08600914478302002,
0.07953833043575287,
0.052275437861680984,
0.049624402076005936,
0.04226528853178024,
0.03934721648693085,
0.03882472217082977,
0.03707655519247055,
0.03687051683664322,
0.0360846072435379,
0.035508185625076294,
0.034026917070150375,
0.031676873564720154,
0.03107679262... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,049 | test | Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1 | [M+Cl]- | null | null | 361.00984 | 20 | null | null | 1 | 62 | 0.081594 | Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1 | 0.081594 | [
"Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1",
"CN1C(=C(C=N1)C(=S)N)NC(=O)CC2=C(C=CC=C2Cl)F",
"C1CC1C2=NC(=NN2)SCC(=O)NC3=C(C=C(C=C3)F)Cl",
"C1CC1C2=NC(=NN2)SCC(=O)NC3=C(C=CC(=C3)Cl)F",
"C1CN(CC2=C1NC(=S)NC2=O)CC3=C(N=CC(=C3)Cl)F",
"C1CC1C2=NC(=NN2)SCC(=O)NC3=CC(=C(C=C3)F)Cl",
"C1CN(CC2=C1NC(=S)NC2=O)CC3=C(... | [
0.08159371465444565,
0.0770137757062912,
0.05292312428355217,
0.04919994994997978,
0.04055051878094673,
0.04049934819340706,
0.0381125770509243,
0.03706321865320206,
0.037023186683654785,
0.03622141480445862,
0.03499220311641693,
0.033275581896305084,
0.03299758955836296,
0.032093446701765... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,050 | test | Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1 | [M+Cl]- | null | null | 361.00984 | 20 | null | null | 1 | 62 | 0.083718 | Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1 | 0.083718 | [
"Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1",
"CN1C(=C(C=N1)C(=S)N)NC(=O)CC2=C(C=CC=C2Cl)F",
"C1CC1C2=NC(=NN2)SCC(=O)NC3=C(C=C(C=C3)F)Cl",
"C1CC1C2=NC(=NN2)SCC(=O)NC3=C(C=CC(=C3)Cl)F",
"C1CC(OC1)C2=NNC(=S)N2N=CC3=C(C=CC=C3Cl)F",
"C1CC1C2=NC(=NN2)SCC(=O)NC3=CC(=C(C=C3)F)Cl",
"C1CN(CC2=C1NC(=S)NC2=O)CC3=C(N=... | [
0.08371791243553162,
0.05855649337172508,
0.04114827513694763,
0.03821786865592003,
0.03312588855624199,
0.02964850701391697,
0.028904765844345093,
0.026210330426692963,
0.025912407785654068,
0.02575715258717537,
0.025351643562316895,
0.024916263297200203,
0.02387315407395363,
0.0221538133... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,051 | test | Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1 | [M+Cl]- | null | null | 361.00984 | 60 | null | null | 2 | 62 | 0.069501 | CN1C(=C(C=N1)C(=S)N)NC(=O)CC2=C(C=CC=C2Cl)F | 0.077097 | [
"CN1C(=C(C=N1)C(=S)N)NC(=O)CC2=C(C=CC=C2Cl)F",
"Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1",
"C1CC1C2=NC(=NN2)SCC(=O)NC3=C(C=CC(=C3)Cl)F",
"C1CC1C2=NC(=NN2)SCC(=O)NC3=C(C=C(C=C3)F)Cl",
"C=CCN1C=NN=C1SCC(=O)NC2=C(C=CC(=C2)Cl)F",
"C1CC1C2=NC(=NN2)SCC(=O)NC3=CC(=C(C=C3)F)Cl",
"C=CCN1C=NN=C1SCC(=O)NC2=C(C=C(C=... | [
0.07709730416536331,
0.06950093805789948,
0.04296702519059181,
0.042500969022512436,
0.03469604626297951,
0.03350025787949562,
0.03321176394820213,
0.02719702385365963,
0.024548601359128952,
0.021879825741052628,
0.019982777535915375,
0.01915319822728634,
0.017758086323738098,
0.0172847770... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,052 | test | Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1 | [M+H]+ | null | null | 327.04771 | 20 | null | null | 2 | 62 | 0.08462 | CN1C(=C(C=N1)C(=S)N)NC(=O)CC2=C(C=CC=C2Cl)F | 0.089748 | [
"CN1C(=C(C=N1)C(=S)N)NC(=O)CC2=C(C=CC=C2Cl)F",
"Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1",
"C1CC1C2=NC(=NN2)SCC(=O)NC3=C(C=C(C=C3)F)Cl",
"C1CC1C2=NC(=NN2)SCC(=O)NC3=C(C=CC(=C3)Cl)F",
"C1CN(CC2=C1NC(=S)NC2=O)CC3=C(N=CC(=C3)Cl)F",
"C1CN(CC2=C1NC(=S)NC2=O)CC3=C(N=CC(=C3)F)Cl",
"C1CC1C2=NC(=NN2)SCC(=O)NC3=CC... | [
0.08974753320217133,
0.0846199318766594,
0.07023032009601593,
0.06440554559230804,
0.0642729178071022,
0.062260013073682785,
0.05568080395460129,
0.05350359156727791,
0.052789777517318726,
0.05059056356549263,
0.04952064901590347,
0.049230098724365234,
0.047817207872867584,
0.0476575307548... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,053 | test | Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1 | [M+H]+ | null | null | 327.04771 | 20 | null | null | 1 | 62 | 0.085323 | Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1 | 0.085323 | [
"Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1",
"CN1C(=C(C=N1)C(=S)N)NC(=O)CC2=C(C=CC=C2Cl)F",
"C1CC1C2=NC(=NN2)SCC(=O)NC3=C(C=C(C=C3)F)Cl",
"C1CN(CC2=C1NC(=S)NC2=O)CC3=C(N=CC(=C3)Cl)F",
"C1CN(CC2=C1NC(=S)NC2=O)CC3=C(N=CC(=C3)F)Cl",
"C1CC1C2=NC(=NN2)SCC(=O)NC3=C(C=CC(=C3)Cl)F",
"C1CC(OC1)C2=NNC(=S)N2N=CC3=C(... | [
0.08532319962978363,
0.07775384187698364,
0.06362870335578918,
0.0608421191573143,
0.058657627552747726,
0.05727408826351166,
0.05296625941991806,
0.04923691228032112,
0.04810094088315964,
0.047925982624292374,
0.045652005821466446,
0.04365825653076172,
0.043423641473054886,
0.042619992047... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,054 | test | Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1 | [M+H]+ | null | null | 327.04771 | 45 | null | null | 2 | 62 | 0.094827 | CN1C(=C(C=N1)C(=S)N)NC(=O)CC2=C(C=CC=C2Cl)F | 0.099137 | [
"CN1C(=C(C=N1)C(=S)N)NC(=O)CC2=C(C=CC=C2Cl)F",
"Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1",
"C1CC1C2=NC(=NN2)SCC(=O)NC3=C(C=C(C=C3)F)Cl",
"C1CC1C2=NC(=NN2)SCC(=O)NC3=C(C=CC(=C3)Cl)F",
"C1CC1C2=NC(=NN2)SCC(=O)NC3=CC(=C(C=C3)F)Cl",
"C=CCN1C=NN=C1SCC(=O)NC2=C(C=CC(=C2)Cl)F",
"C=CCN1C=NN=C1SCC(=O)NC2=C(C=C(C=... | [
0.09913716465234756,
0.09482721984386444,
0.06890498101711273,
0.06767195463180542,
0.06745855510234833,
0.06684037297964096,
0.0652598962187767,
0.057182326912879944,
0.0570070706307888,
0.05536855384707451,
0.054000575095415115,
0.05134078115224838,
0.05072870850563049,
0.050380803644657... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,055 | test | Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1 | [M+H]+ | null | null | 327.04771 | 60 | null | null | 2 | 62 | 0.08663 | CN1C(=C(C=N1)C(=S)N)NC(=O)CC2=C(C=CC=C2Cl)F | 0.106638 | [
"CN1C(=C(C=N1)C(=S)N)NC(=O)CC2=C(C=CC=C2Cl)F",
"Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1",
"C1CC1C2=NC(=NN2)SCC(=O)NC3=C(C=C(C=C3)F)Cl",
"C1CC1C2=NC(=NN2)SCC(=O)NC3=C(C=CC(=C3)Cl)F",
"C1CC1C2=NC(=NN2)SCC(=O)NC3=CC(=C(C=C3)F)Cl",
"C=CCN1C=NN=C1SCC(=O)NC2=C(C=CC(=C2)Cl)F",
"C=CCN1C=NN=C1SCC(=O)NC2=C(C=C(C=... | [
0.10663831233978271,
0.08662953972816467,
0.07122776657342911,
0.0689183920621872,
0.06697563081979752,
0.06693927943706512,
0.06496844440698624,
0.05870229750871658,
0.058664798736572266,
0.05818741023540497,
0.055268898606300354,
0.05446478724479675,
0.05322045087814331,
0.05032381042838... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,056 | test | Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1 | [M+H]+ | null | null | 327.04771 | 20 | null | null | 1 | 62 | 0.079081 | Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1 | 0.079081 | [
"Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1",
"CN1C(=C(C=N1)C(=S)N)NC(=O)CC2=C(C=CC=C2Cl)F",
"C1CC1C2=NC(=NN2)SCC(=O)NC3=C(C=C(C=C3)F)Cl",
"C1CC(OC1)C2=NNC(=S)N2N=CC3=C(C=CC=C3Cl)F",
"C1CC1C2=NC(=NN2)SCC(=O)NC3=C(C=CC(=C3)Cl)F",
"C1CN(CC2=C1NC(=S)NC2=O)CC3=C(N=CC(=C3)Cl)F",
"C1CN(CC2=C1NC(=S)NC2=O)CC3=C(N=... | [
0.079080730676651,
0.04236231744289398,
0.03855036944150925,
0.03428029641509056,
0.034103963524103165,
0.03180861845612526,
0.02844329923391342,
0.025817563757300377,
0.024654190987348557,
0.02221863716840744,
0.021982865408062935,
0.021843554452061653,
0.021689772605895996,
0.01936492696... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,057 | test | Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1 | [M+H]+ | null | null | 327.04771 | 45 | null | null | 2 | 62 | 0.094743 | CN1C(=C(C=N1)C(=S)N)NC(=O)CC2=C(C=CC=C2Cl)F | 0.098916 | [
"CN1C(=C(C=N1)C(=S)N)NC(=O)CC2=C(C=CC=C2Cl)F",
"Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1",
"C1CC1C2=NC(=NN2)SCC(=O)NC3=C(C=C(C=C3)F)Cl",
"C1CC1C2=NC(=NN2)SCC(=O)NC3=C(C=CC(=C3)Cl)F",
"C1CC1C2=NC(=NN2)SCC(=O)NC3=CC(=C(C=C3)F)Cl",
"C=CCN1C=NN=C1SCC(=O)NC2=C(C=CC(=C2)Cl)F",
"C=CCN1C=NN=C1SCC(=O)NC2=C(C=C(C=... | [
0.09891583770513535,
0.09474295377731323,
0.06871975213289261,
0.0675303190946579,
0.06734466552734375,
0.0667799711227417,
0.06518767774105072,
0.05698881298303604,
0.05687873065471649,
0.05513840913772583,
0.05374517664313316,
0.05107609182596207,
0.05057151988148689,
0.05024098232388496... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,058 | test | Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1 | [M+H]+ | null | null | 327.04771 | 20 | null | null | 1 | 62 | 0.078981 | Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1 | 0.078981 | [
"Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1",
"CN1C(=C(C=N1)C(=S)N)NC(=O)CC2=C(C=CC=C2Cl)F",
"C1CC1C2=NC(=NN2)SCC(=O)NC3=C(C=C(C=C3)F)Cl",
"C1CC1C2=NC(=NN2)SCC(=O)NC3=C(C=CC(=C3)Cl)F",
"C1CC(OC1)C2=NNC(=S)N2N=CC3=C(C=CC=C3Cl)F",
"C1CN(CC2=C1NC(=S)NC2=O)CC3=C(N=CC(=C3)Cl)F",
"C1CN(CC2=C1NC(=S)NC2=O)CC3=C(N=... | [
0.07898056507110596,
0.04187839478254318,
0.03808549419045448,
0.03372775763273239,
0.033714115619659424,
0.03113521635532379,
0.027737172320485115,
0.025138311088085175,
0.02414177730679512,
0.02173539623618126,
0.02150203287601471,
0.021346542984247208,
0.021319424733519554,
0.0188879109... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,059 | test | Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1 | [M+H]+ | null | null | 327.04771 | 60 | null | null | 2 | 62 | 0.086553 | CN1C(=C(C=N1)C(=S)N)NC(=O)CC2=C(C=CC=C2Cl)F | 0.106457 | [
"CN1C(=C(C=N1)C(=S)N)NC(=O)CC2=C(C=CC=C2Cl)F",
"Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1",
"C1CC1C2=NC(=NN2)SCC(=O)NC3=C(C=C(C=C3)F)Cl",
"C1CC1C2=NC(=NN2)SCC(=O)NC3=C(C=CC(=C3)Cl)F",
"C=CCN1C=NN=C1SCC(=O)NC2=C(C=CC(=C2)Cl)F",
"C1CC1C2=NC(=NN2)SCC(=O)NC3=CC(=C(C=C3)F)Cl",
"C=CCN1C=NN=C1SCC(=O)NC2=C(C=C(C=... | [
0.10645702481269836,
0.08655265718698502,
0.07106532901525497,
0.06880117207765579,
0.06690725684165955,
0.06688480079174042,
0.06492079049348831,
0.05855317786335945,
0.05852031707763672,
0.05796976014971733,
0.055020980536937714,
0.05432353541254997,
0.05296291038393974,
0.05019791051745... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,060 | test | COc1c(-c2cc(=O)[nH]c(=S)n2CC(N)=O)cc(Cl)cc1 | [M-H]- | null | null | 324.02151 | 20 | null | null | 1 | 1,544 | 0.136918 | COc1c(-c2cc(=O)[nH]c(=S)n2CC(N)=O)cc(Cl)cc1 | 0.136918 | [
"COc1c(-c2cc(=O)[nH]c(=S)n2CC(N)=O)cc(Cl)cc1",
"CN1C(=O)C(C(=O)N(C1=S)C)C(=O)NC2=CC=C(C=C2)Cl",
"CCOC(=O)C1=C(C=C(C=C1)C=NN=C2NC(=O)CS2)Cl",
"C1CC1NC(=O)NC(=O)CSC2=NC3=C(O2)C=C(C=C3)Cl",
"CC(C(=O)C1=CC=C(C=C1)Cl)SC2=NC(=O)C(=O)NN2C",
"CN1C(=C(C(=O)NC1=O)C(=O)CSC2=CC=CC=C2Cl)N",
"C1=CC=C(C=C1)NC(=O)C2=CC... | [
0.13691765069961548,
0.08407019078731537,
0.07221147418022156,
0.0708165317773819,
0.0682399794459343,
0.06467713415622711,
0.06426329910755157,
0.06399135291576385,
0.06323930621147156,
0.06256233155727386,
0.06250916421413422,
0.06231014057993889,
0.06197322532534599,
0.06182367354631424... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,061 | test | COc1c(-c2cc(=O)[nH]c(=S)n2CC(N)=O)cc(Cl)cc1 | [M-H]- | null | null | 324.02151 | 60 | null | null | 1 | 1,544 | 0.137054 | COc1c(-c2cc(=O)[nH]c(=S)n2CC(N)=O)cc(Cl)cc1 | 0.137054 | [
"COc1c(-c2cc(=O)[nH]c(=S)n2CC(N)=O)cc(Cl)cc1",
"CN1C(=O)C(C(=O)N(C1=S)C)C(=O)NC2=CC=C(C=C2)Cl",
"CCOC(=O)C1=C(C=C(C=C1)C=NN=C2NC(=O)CS2)Cl",
"C1CC1NC(=O)NC(=O)CSC2=NC3=C(O2)C=C(C=C3)Cl",
"CC(C(=O)C1=CC=C(C=C1)Cl)SC2=NC(=O)C(=O)NN2C",
"CN1C(=C(C(=O)NC1=O)C(=O)CSC2=CC=CC=C2Cl)N",
"C1=CC=C(C=C1)NC(=O)C2=CC... | [
0.13705404102802277,
0.08414831757545471,
0.07230532914400101,
0.07092812657356262,
0.06840783357620239,
0.0646485835313797,
0.06438802182674408,
0.06398843973875046,
0.06321987509727478,
0.06262718886137009,
0.06252878904342651,
0.06227860599756241,
0.06210955232381821,
0.0617476031184196... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,062 | test | COc1c(-c2cc(=O)[nH]c(=S)n2CC(N)=O)cc(Cl)cc1 | [M-H]- | null | null | 324.02151 | 15 | null | null | 1 | 1,544 | 0.137697 | COc1c(-c2cc(=O)[nH]c(=S)n2CC(N)=O)cc(Cl)cc1 | 0.137697 | [
"COc1c(-c2cc(=O)[nH]c(=S)n2CC(N)=O)cc(Cl)cc1",
"CN1C(=O)C(C(=O)N(C1=S)C)C(=O)NC2=CC=C(C=C2)Cl",
"CCOC(=O)C1=C(C=C(C=C1)C=NN=C2NC(=O)CS2)Cl",
"C1CC1NC(=O)NC(=O)CSC2=NC3=C(O2)C=C(C=C3)Cl",
"CC(C(=O)C1=CC=C(C=C1)Cl)SC2=NC(=O)C(=O)NN2C",
"C1=CC=C(C=C1)NC(=O)C2=CC(=C(C=C2N)Cl)S(=O)(=O)N",
"CN1C(=C(C(=O)NC1=O... | [
0.13769671320915222,
0.08444662392139435,
0.07273668050765991,
0.0713893324136734,
0.06884460896253586,
0.06475778669118881,
0.06475629657506943,
0.06408438831567764,
0.06341284513473511,
0.062693290412426,
0.06260104477405548,
0.062487147748470306,
0.06244989484548569,
0.06210190430283546... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,063 | test | COc1c(-c2cc(=O)[nH]c(=S)n2CC(N)=O)cc(Cl)cc1 | [M-H]- | null | null | 324.02151 | 20 | null | null | 1 | 1,544 | 0.137401 | COc1c(-c2cc(=O)[nH]c(=S)n2CC(N)=O)cc(Cl)cc1 | 0.137401 | [
"COc1c(-c2cc(=O)[nH]c(=S)n2CC(N)=O)cc(Cl)cc1",
"CN1C(=O)C(C(=O)N(C1=S)C)C(=O)NC2=CC=C(C=C2)Cl",
"CCOC(=O)C1=C(C=C(C=C1)C=NN=C2NC(=O)CS2)Cl",
"C1CC1NC(=O)NC(=O)CSC2=NC3=C(O2)C=C(C=C3)Cl",
"CC(C(=O)C1=CC=C(C=C1)Cl)SC2=NC(=O)C(=O)NN2C",
"CN1C(=C(C(=O)NC1=O)C(=O)CSC2=CC=CC=C2Cl)N",
"C1=CC=C(C=C1)NC(=O)C2=CC... | [
0.13740138709545135,
0.08432771265506744,
0.07255611568689346,
0.07118579745292664,
0.06865506619215012,
0.06474914401769638,
0.06460381299257278,
0.06407108157873154,
0.06335900723934174,
0.06265100091695786,
0.062633216381073,
0.06239871680736542,
0.06232711672782898,
0.0619223453104496,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,064 | test | COc1c(-c2cc(=O)[nH]c(=S)n2CC(N)=O)cc(Cl)cc1 | [M+H]+ | null | null | 326.03607 | 20 | null | null | 1 | 1,544 | 0.1749 | COc1c(-c2cc(=O)[nH]c(=S)n2CC(N)=O)cc(Cl)cc1 | 0.1749 | [
"COc1c(-c2cc(=O)[nH]c(=S)n2CC(N)=O)cc(Cl)cc1",
"CN1C(=O)C(C(=O)N(C1=S)C)C(=O)NC2=CC=C(C=C2)Cl",
"C1CC1NC(=O)NC(=O)CSC2=NC3=C(O2)C=C(C=C3)Cl",
"CCOC(=O)C1=C(C=C(C=C1)C=NN=C2NC(=O)CS2)Cl",
"CC(C(=O)C1=CC=C(C=C1)Cl)SC2=NC(=O)C(=O)NN2C",
"CC(C(=O)N1CCNC1=O)SC2=NC3=C(O2)C=C(C=C3)Cl",
"C1C=CCN1S(=O)(=O)C2=C(N... | [
0.17489998042583466,
0.11623784899711609,
0.10666976869106293,
0.10469517111778259,
0.10361162573099136,
0.10275445878505707,
0.1000167727470398,
0.09827075898647308,
0.09732533246278763,
0.09715551882982254,
0.09709430485963821,
0.09617815911769867,
0.09545999765396118,
0.0948976352810859... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,065 | test | COc1c(-c2cc(=O)[nH]c(=S)n2CC(N)=O)cc(Cl)cc1 | [M+H]+ | null | null | 326.03607 | 20 | null | null | 1 | 1,544 | 0.158461 | COc1c(-c2cc(=O)[nH]c(=S)n2CC(N)=O)cc(Cl)cc1 | 0.158461 | [
"COc1c(-c2cc(=O)[nH]c(=S)n2CC(N)=O)cc(Cl)cc1",
"CN1C(=O)C(C(=O)N(C1=S)C)C(=O)NC2=CC=C(C=C2)Cl",
"C1CC1NC(=O)NC(=O)CSC2=NC3=C(O2)C=C(C=C3)Cl",
"CCOC(=O)C1=C(C=C(C=C1)C=NN=C2NC(=O)CS2)Cl",
"C1C(CN1C(=O)NC2=CC=CC=C2Cl)N3C(=O)CSC3=O",
"CC(C(=O)N1CCNC1=O)SC2=NC3=C(O2)C=C(C=C3)Cl",
"CC(C(=O)C1=CC=C(C=C1)Cl)SC... | [
0.15846095979213715,
0.10390114784240723,
0.09363888204097748,
0.08973378688097,
0.08878997713327408,
0.08701211214065552,
0.08683624863624573,
0.08492767065763474,
0.0837475061416626,
0.08338706940412521,
0.08314014971256256,
0.08241517096757889,
0.08240120112895966,
0.08217957615852356,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,066 | test | COc1c(-c2cc(=O)[nH]c(=S)n2CC(N)=O)cc(Cl)cc1 | [M+H]+ | null | null | 326.03607 | 60 | null | null | 1 | 1,544 | 0.137304 | COc1c(-c2cc(=O)[nH]c(=S)n2CC(N)=O)cc(Cl)cc1 | 0.137304 | [
"COc1c(-c2cc(=O)[nH]c(=S)n2CC(N)=O)cc(Cl)cc1",
"CN1C(=O)C(C(=O)N(C1=S)C)C(=O)NC2=CC=C(C=C2)Cl",
"C1C(CN1C(=O)NC2=CC=CC=C2Cl)N3C(=O)CSC3=O",
"CN1C(=C(C(=O)NC1=O)C(=O)CSC2=CC=CC=C2Cl)N",
"C1=CNC(=C1)C(=O)NNC(=O)CCC(=O)C2=CC=C(S2)Cl",
"C1=CC(=CC(=C1)Cl)CSCC(=O)NC2=CNC(=O)NC2=O",
"C1CC(N(C1)C(=O)C2=CC=C(O2)... | [
0.13730385899543762,
0.11103397607803345,
0.10445363819599152,
0.10329825431108475,
0.10078184306621552,
0.10009534657001495,
0.09814803302288055,
0.0960010290145874,
0.09493925422430038,
0.09473668038845062,
0.09375077486038208,
0.09374728053808212,
0.09345834702253342,
0.0934443101286888... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,067 | test | COc1c(-c2cc(=O)[nH]c(=S)n2CC(N)=O)cc(Cl)cc1 | [M+H]+ | null | null | 326.03607 | 15 | null | null | 1 | 1,544 | 0.144938 | COc1c(-c2cc(=O)[nH]c(=S)n2CC(N)=O)cc(Cl)cc1 | 0.144938 | [
"COc1c(-c2cc(=O)[nH]c(=S)n2CC(N)=O)cc(Cl)cc1",
"CN1C(=O)C(C(=O)N(C1=S)C)C(=O)NC2=CC=C(C=C2)Cl",
"C1CC1NC(=O)NC(=O)CSC2=NC3=C(O2)C=C(C=C3)Cl",
"CCOC(=O)C1=C(C=C(C=C1)C=NN=C2NC(=O)CS2)Cl",
"C1C(CN1C(=O)NC2=CC=CC=C2Cl)N3C(=O)CSC3=O",
"CCOC(=O)C1=NN(C(=NC(=O)C)S1)C2=CC=C(C=C2)Cl",
"CC(C(=O)N1CCNC1=O)SC2=NC3... | [
0.14493846893310547,
0.08123714476823807,
0.07496686279773712,
0.0712127834558487,
0.06534624099731445,
0.06341546773910522,
0.06339868903160095,
0.06325691938400269,
0.06287143379449844,
0.06211747229099274,
0.06201975792646408,
0.0608653649687767,
0.06027556210756302,
0.05935302004218101... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,068 | test | COc1c(-c2cc(=O)[nH]c(=S)n2CC(N)=O)cc(Cl)cc1 | [M+H]+ | null | null | 326.03607 | 20 | null | null | 1 | 1,544 | 0.152493 | COc1c(-c2cc(=O)[nH]c(=S)n2CC(N)=O)cc(Cl)cc1 | 0.152493 | [
"COc1c(-c2cc(=O)[nH]c(=S)n2CC(N)=O)cc(Cl)cc1",
"CN1C(=O)C(C(=O)N(C1=S)C)C(=O)NC2=CC=C(C=C2)Cl",
"C1CC1NC(=O)NC(=O)CSC2=NC3=C(O2)C=C(C=C3)Cl",
"CCOC(=O)C1=C(C=C(C=C1)C=NN=C2NC(=O)CS2)Cl",
"CC(C(=O)N1CCNC1=O)SC2=NC3=C(O2)C=C(C=C3)Cl",
"CCOC(=O)C1=NN(C(=NC(=O)C)S1)C2=CC=C(C=C2)Cl",
"CC(C(=O)C1=CC=C(C=C1)Cl... | [
0.1524934619665146,
0.08498339354991913,
0.07922740280628204,
0.07645685970783234,
0.0682993233203888,
0.06745410710573196,
0.06702308356761932,
0.066743865609169,
0.06614728271961212,
0.06603698432445526,
0.06519272178411484,
0.06480151414871216,
0.06417260318994522,
0.06352167576551437,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,069 | test | O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1 | [M-H]- | null | null | 324.02151 | 20 | null | null | 1 | 1,544 | 0.112274 | O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1 | 0.112274 | [
"O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1",
"CN1C(=O)C(C(=O)N(C1=S)C)C(=O)NC2=CC=C(C=C2)Cl",
"CC(C(=O)C1=CC=C(C=C1)Cl)SC2=NC(=O)C(=O)NN2C",
"C1CC1NC(=O)NC(=O)CSC2=NC3=C(O2)C=C(C=C3)Cl",
"CCOC(=O)C1=C(C=C(C=C1)C=NN=C2NC(=O)CS2)Cl",
"C1=CC=C(C=C1)NC(=O)C2=CC(=C(C=C2N)Cl)S(=O)(=O)N",
"C1C=CCN1S(=O)(=O)C... | [
0.11227350682020187,
0.11066430062055588,
0.10041378438472748,
0.09764793515205383,
0.09709659963846207,
0.0911673977971077,
0.09076690673828125,
0.09029920399188995,
0.08964908123016357,
0.08947331458330154,
0.08904127031564713,
0.08849326521158218,
0.08833044022321701,
0.0876770988106727... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,070 | test | O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1 | [M-H]- | null | null | 324.02151 | 20 | null | null | 1 | 1,544 | 0.106562 | O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1 | 0.106562 | [
"O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1",
"CN1C(=O)C(C(=O)N(C1=S)C)C(=O)NC2=CC=C(C=C2)Cl",
"C1CC1NC(=O)NC(=O)CSC2=NC3=C(O2)C=C(C=C3)Cl",
"CCOC(=O)C1=C(C=C(C=C1)C=NN=C2NC(=O)CS2)Cl",
"CC(C(=O)C1=CC=C(C=C1)Cl)SC2=NC(=O)C(=O)NN2C",
"CC(C(=O)N1CCNC1=O)SC2=NC3=C(O2)C=C(C=C3)Cl",
"C1C=CCN1S(=O)(=O)C2=C(N... | [
0.10656223446130753,
0.10149616748094559,
0.09132847189903259,
0.09034629166126251,
0.088775135576725,
0.08299475908279419,
0.08266722410917282,
0.08176063746213913,
0.08113032579421997,
0.08012530207633972,
0.0789463222026825,
0.0788612887263298,
0.0786760151386261,
0.07861991226673126,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,071 | test | O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1 | [M-H]- | null | null | 324.02151 | 60 | null | null | 1 | 1,544 | 0.118704 | O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1 | 0.118704 | [
"O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1",
"CN1C(=O)C(C(=O)N(C1=S)C)C(=O)NC2=CC=C(C=C2)Cl",
"CC(C(=O)C1=CC=C(C=C1)Cl)SC2=NC(=O)C(=O)NN2C",
"CCOC(=O)C1=C(C=C(C=C1)C=NN=C2NC(=O)CS2)Cl",
"C1CC1NC(=O)NC(=O)CSC2=NC3=C(O2)C=C(C=C3)Cl",
"CN1C(=C(C(=O)NC1=O)C(=O)CSC2=CC=CC=C2Cl)N",
"CN1C(=C(C(=O)NC1=O)C(=O)... | [
0.11870350688695908,
0.11234849691390991,
0.09885381907224655,
0.09530656039714813,
0.0949740931391716,
0.09427179396152496,
0.09109362214803696,
0.09019794315099716,
0.08976138383150101,
0.08936592936515808,
0.08907381445169449,
0.08897252380847931,
0.08840931951999664,
0.0882085859775543... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,072 | test | O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1 | [M-H]- | null | null | 324.02151 | 30 | null | null | 1 | 1,544 | 0.113424 | O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1 | 0.113424 | [
"O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1",
"CN1C(=O)C(C(=O)N(C1=S)C)C(=O)NC2=CC=C(C=C2)Cl",
"C1C(CN1C(=O)NC2=CC=CC=C2Cl)N3C(=O)CSC3=O",
"CN1C(=C(C(=O)NC1=O)C(=O)CSC2=CC=CC=C2Cl)N",
"C1CC1NC(=O)NC(=O)CSC2=NC3=C(O2)C=C(C=C3)Cl",
"CCOC(=O)C1=C(C=C(C=C1)C=NN=C2NC(=O)CS2)Cl",
"CC(C(=O)C1=CC=C(C=C1)Cl)SC2... | [
0.11342380195856094,
0.09695125371217728,
0.08301005512475967,
0.08201117068529129,
0.08155356347560883,
0.08139269798994064,
0.08038587868213654,
0.07949705421924591,
0.07848557084798813,
0.07741223275661469,
0.07668307423591614,
0.07650396227836609,
0.07619968801736832,
0.075837299227714... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,073 | test | O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1 | [M-H]- | null | null | 324.02151 | 20 | null | null | 1 | 1,544 | 0.105783 | O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1 | 0.105783 | [
"O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1",
"CN1C(=O)C(C(=O)N(C1=S)C)C(=O)NC2=CC=C(C=C2)Cl",
"CCOC(=O)C1=C(C=C(C=C1)C=NN=C2NC(=O)CS2)Cl",
"C1CC1NC(=O)NC(=O)CSC2=NC3=C(O2)C=C(C=C3)Cl",
"CC(C(=O)C1=CC=C(C=C1)Cl)SC2=NC(=O)C(=O)NN2C",
"C1C(CN1C(=O)NC2=CC=CC=C2Cl)N3C(=O)CSC3=O",
"CC(C(=O)N1CCNC1=O)SC2=NC3... | [
0.10578315705060959,
0.09119907021522522,
0.08141126483678818,
0.08130912482738495,
0.07602854073047638,
0.07530206441879272,
0.0719372034072876,
0.07046788185834885,
0.07046502828598022,
0.07043646275997162,
0.07014527171850204,
0.0699358731508255,
0.06959261745214462,
0.06958591938018799... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,074 | test | O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1 | [M-H]- | null | null | 324.02151 | 30 | null | null | 1 | 1,544 | 0.113311 | O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1 | 0.113311 | [
"O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1",
"CN1C(=O)C(C(=O)N(C1=S)C)C(=O)NC2=CC=C(C=C2)Cl",
"C1C(CN1C(=O)NC2=CC=CC=C2Cl)N3C(=O)CSC3=O",
"CN1C(=C(C(=O)NC1=O)C(=O)CSC2=CC=CC=C2Cl)N",
"C1CC1NC(=O)NC(=O)CSC2=NC3=C(O2)C=C(C=C3)Cl",
"CCOC(=O)C1=C(C=C(C=C1)C=NN=C2NC(=O)CS2)Cl",
"CC(C(=O)C1=CC=C(C=C1)Cl)SC2... | [
0.11331106722354889,
0.09627708047628403,
0.08239521086215973,
0.08135431259870529,
0.0808861032128334,
0.08072952926158905,
0.07956810295581818,
0.0789656937122345,
0.07795748859643936,
0.07675886899232864,
0.07610597461462021,
0.0759773924946785,
0.07545685023069382,
0.07514205574989319,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,075 | test | O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1 | [M-H]- | null | null | 324.02151 | 20 | null | null | 1 | 1,544 | 0.106031 | O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1 | 0.106031 | [
"O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1",
"CN1C(=O)C(C(=O)N(C1=S)C)C(=O)NC2=CC=C(C=C2)Cl",
"CCOC(=O)C1=C(C=C(C=C1)C=NN=C2NC(=O)CS2)Cl",
"C1CC1NC(=O)NC(=O)CSC2=NC3=C(O2)C=C(C=C3)Cl",
"CC(C(=O)C1=CC=C(C=C1)Cl)SC2=NC(=O)C(=O)NN2C",
"C1C(CN1C(=O)NC2=CC=CC=C2Cl)N3C(=O)CSC3=O",
"CC(C(=O)N1CCNC1=O)SC2=NC3... | [
0.10603126883506775,
0.0913902074098587,
0.08153198659420013,
0.0813913494348526,
0.07622765004634857,
0.07528959959745407,
0.07200229167938232,
0.07066269218921661,
0.07063470035791397,
0.07048866897821426,
0.0702519416809082,
0.07007095217704773,
0.0698048546910286,
0.06958744674921036,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,076 | test | O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1 | [M-H]- | null | null | 324.02151 | 60 | null | null | 1 | 1,544 | 0.116637 | O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1 | 0.116637 | [
"O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1",
"CN1C(=O)C(C(=O)N(C1=S)C)C(=O)NC2=CC=C(C=C2)Cl",
"CC(C(=O)C1=CC=C(C=C1)Cl)SC2=NC(=O)C(=O)NN2C",
"C1CC1NC(=O)NC(=O)CSC2=NC3=C(O2)C=C(C=C3)Cl",
"CCOC(=O)C1=C(C=C(C=C1)C=NN=C2NC(=O)CS2)Cl",
"CN1C(=C(C(=O)NC1=O)C(=O)CSC2=CC=CC=C2Cl)N",
"C1=CC=C(C=C1)NC(=O)C2=CC... | [
0.11663749814033508,
0.11209575831890106,
0.09889725595712662,
0.0960647463798523,
0.09566283226013184,
0.09231317043304443,
0.0897989422082901,
0.08959904313087463,
0.08836989104747772,
0.08827235549688339,
0.08818612992763519,
0.08806150406599045,
0.08784548938274384,
0.08767543733119965... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,077 | test | O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1 | [M+Cl]- | null | null | 359.99819 | 20 | null | null | 1 | 1,544 | 0.10554 | O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1 | 0.10554 | [
"O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1",
"CN1C(=O)C(C(=O)N(C1=S)C)C(=O)NC2=CC=C(C=C2)Cl",
"C1CC1NC(=O)NC(=O)CSC2=NC3=C(O2)C=C(C=C3)Cl",
"CCOC(=O)C1=C(C=C(C=C1)C=NN=C2NC(=O)CS2)Cl",
"CC(C(=O)C1=CC=C(C=C1)Cl)SC2=NC(=O)C(=O)NN2C",
"CC(C(=O)N1CCNC1=O)SC2=NC3=C(O2)C=C(C=C3)Cl",
"C1C=CCN1S(=O)(=O)C2=C(N... | [
0.10554040223360062,
0.10372113436460495,
0.09688463062047958,
0.0940791517496109,
0.09145340323448181,
0.08895739912986755,
0.08829476684331894,
0.08664116263389587,
0.08491203188896179,
0.08467647433280945,
0.08374909311532974,
0.08344884216785431,
0.08333763480186462,
0.0825277194380760... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,078 | test | O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1 | [M+Cl]- | null | null | 359.99819 | 20 | null | null | 1 | 1,544 | 0.103833 | O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1 | 0.103833 | [
"O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1",
"CN1C(=O)C(C(=O)N(C1=S)C)C(=O)NC2=CC=C(C=C2)Cl",
"C1CC1NC(=O)NC(=O)CSC2=NC3=C(O2)C=C(C=C3)Cl",
"CCOC(=O)C1=C(C=C(C=C1)C=NN=C2NC(=O)CS2)Cl",
"CC(C(=O)C1=CC=C(C=C1)Cl)SC2=NC(=O)C(=O)NN2C",
"CC(C(=O)N1CCNC1=O)SC2=NC3=C(O2)C=C(C=C3)Cl",
"C1CC1N2C(=O)NN=C2SCC3=C... | [
0.10383260250091553,
0.0990188866853714,
0.09431286156177521,
0.09228015691041946,
0.08637500554323196,
0.08561243116855621,
0.08475253731012344,
0.08468801528215408,
0.08313578367233276,
0.08287254720926285,
0.08000558614730835,
0.07969915121793747,
0.07944784313440323,
0.0792891979217529... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,079 | test | O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1 | [M+Cl]- | null | null | 359.99819 | 60 | null | null | 1 | 1,544 | 0.121194 | O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1 | 0.121194 | [
"O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1",
"CN1C(=O)C(C(=O)N(C1=S)C)C(=O)NC2=CC=C(C=C2)Cl",
"CC(C(=O)C1=CC=C(C=C1)Cl)SC2=NC(=O)C(=O)NN2C",
"CN1C(=C(C(=O)NC1=O)C(=O)CSC2=CC=CC=C2Cl)N",
"C1=CC=C2C(=C1)C(=C(S2)C(=O)NCC(=O)NCC(=O)N)Cl",
"CCOC(=O)C1=C(C=C(C=C1)C=NN=C2NC(=O)CS2)Cl",
"CN1C(=C(C(=O)NC1=O)C(... | [
0.12119359523057938,
0.11380413174629211,
0.10041891038417816,
0.09965462982654572,
0.09605017304420471,
0.0956249013543129,
0.095368392765522,
0.09530065953731537,
0.09426778554916382,
0.09241898357868195,
0.0923457220196724,
0.09194991737604141,
0.09138757735490799,
0.09116218984127045,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,080 | test | O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1 | [M+Cl]- | null | null | 359.99819 | 15 | null | null | 1 | 1,544 | 0.104947 | O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1 | 0.104947 | [
"O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1",
"CN1C(=O)C(C(=O)N(C1=S)C)C(=O)NC2=CC=C(C=C2)Cl",
"C1CC1NC(=O)NC(=O)CSC2=NC3=C(O2)C=C(C=C3)Cl",
"CCOC(=O)C1=C(C=C(C=C1)C=NN=C2NC(=O)CS2)Cl",
"CC(C(=O)N1CCNC1=O)SC2=NC3=C(O2)C=C(C=C3)Cl",
"C1CN(CC12C(=O)NC(=O)N2)C(=O)C=CC3=CC=C(S3)Cl",
"C1C(CN1C(=O)NC2=CC=CC=... | [
0.10494666546583176,
0.0833929032087326,
0.08079500496387482,
0.07801355421543121,
0.07003121823072433,
0.06872538477182388,
0.0681678056716919,
0.06773415952920914,
0.06584837287664413,
0.06564105302095413,
0.06547313928604126,
0.06530562043190002,
0.06477959454059601,
0.06470134109258652... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,081 | test | O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1 | [M+Cl]- | null | null | 359.99819 | 20 | null | null | 1 | 1,544 | 0.107462 | O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1 | 0.107462 | [
"O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1",
"CN1C(=O)C(C(=O)N(C1=S)C)C(=O)NC2=CC=C(C=C2)Cl",
"C1CC1NC(=O)NC(=O)CSC2=NC3=C(O2)C=C(C=C3)Cl",
"CCOC(=O)C1=C(C=C(C=C1)C=NN=C2NC(=O)CS2)Cl",
"C1C(CN1C(=O)NC2=CC=CC=C2Cl)N3C(=O)CSC3=O",
"C1CN(CC12C(=O)NC(=O)N2)C(=O)C=CC3=CC=C(S3)Cl",
"CC(C(=O)N1CCNC1=O)SC2=NC... | [
0.10746221989393234,
0.08278125524520874,
0.07615309208631516,
0.07471361756324768,
0.06940389424562454,
0.06569167971611023,
0.06557808816432953,
0.06458618491888046,
0.06436964124441147,
0.0642315074801445,
0.06398893892765045,
0.06374957412481308,
0.06259498000144958,
0.0624610334634780... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,082 | test | C/C(=N\NC1=NC(=O)C(CC(=O)O)S1)c1ccc(Cl)cc1 | [M-H]- | null | null | 324.02151 | 20 | null | null | 395 | 1,544 | 0.052256 | CN1C(=O)C(C(=O)N(C1=S)C)C(=O)NC2=CC=C(C=C2)Cl | 0.106023 | [
"CN1C(=O)C(C(=O)N(C1=S)C)C(=O)NC2=CC=C(C=C2)Cl",
"C1CC1NC(=O)NC(=O)CSC2=NC3=C(O2)C=C(C=C3)Cl",
"C1C=CCN1S(=O)(=O)C2=C(NC3=C2C=C(C=C3)Cl)C(=O)N",
"CC(C(=O)C1=CC=C(C=C1)Cl)SC2=NC(=O)C(=O)NN2C",
"CCOC(=O)C1=C(C=C(C=C1)C=NN=C2NC(=O)CS2)Cl",
"C1CC1N2C(=O)NN=C2SCC3=C(C=C(C=C3)C(=O)O)Cl",
"C1C(CN(C1=O)C2=C(C3=... | [
0.10602277517318726,
0.1010032594203949,
0.0972602367401123,
0.09703849256038666,
0.09692505747079849,
0.09648717939853668,
0.09442047774791718,
0.09412859380245209,
0.09321653842926025,
0.08950862288475037,
0.08810300379991531,
0.08653786778450012,
0.08635842800140381,
0.0861082524061203,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,083 | test | C/C(=N\NC1=NC(=O)C(CC(=O)O)S1)c1ccc(Cl)cc1 | [M-H]- | null | null | 324.02151 | 20 | null | null | 259 | 1,544 | 0.046015 | CN1C(=O)C(C(=O)N(C1=S)C)C(=O)NC2=CC=C(C=C2)Cl | 0.093586 | [
"CN1C(=O)C(C(=O)N(C1=S)C)C(=O)NC2=CC=C(C=C2)Cl",
"C1CC1NC(=O)NC(=O)CSC2=NC3=C(O2)C=C(C=C3)Cl",
"CCOC(=O)C1=C(C=C(C=C1)C=NN=C2NC(=O)CS2)Cl",
"CC(C(=O)C1=CC=C(C=C1)Cl)SC2=NC(=O)C(=O)NN2C",
"CC(C(=O)N1CCNC1=O)SC2=NC3=C(O2)C=C(C=C3)Cl",
"C1C(CN1C(=O)NC2=CC=CC=C2Cl)N3C(=O)CSC3=O",
"C1C=CCN1S(=O)(=O)C2=C(NC3=... | [
0.09358587116003036,
0.08526627719402313,
0.08275775611400604,
0.0796656459569931,
0.07589113712310791,
0.0757456123828888,
0.07531643658876419,
0.07320794463157654,
0.0722244456410408,
0.07222338765859604,
0.07113012671470642,
0.07105906307697296,
0.07100586593151093,
0.07075068354606628,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,084 | test | C/C(=N\NC1=NC(=O)C(CC(=O)O)S1)c1ccc(Cl)cc1 | [M-H]- | null | null | 324.02151 | 60 | null | null | 166 | 1,544 | 0.059345 | CN1C(=O)C(C(=O)N(C1=S)C)C(=O)NC2=CC=C(C=C2)Cl | 0.102242 | [
"CN1C(=O)C(C(=O)N(C1=S)C)C(=O)NC2=CC=C(C=C2)Cl",
"CC(C(=O)C1=CC=C(C=C1)Cl)SC2=NC(=O)C(=O)NN2C",
"CCOC(=O)C1=C(C=C(C=C1)C=NN=C2NC(=O)CS2)Cl",
"C1CC1NC(=O)NC(=O)CSC2=NC3=C(O2)C=C(C=C3)Cl",
"CN1C(=C(C(=O)NC1=O)C(=O)CSC2=CC=CC=C2Cl)N",
"C1C(CN1C(=O)NC2=CC=CC=C2Cl)N3C(=O)CSC3=O",
"CN1C(=C(C(=O)NC1=O)C(=O)CSC... | [
0.10224246978759766,
0.08787119388580322,
0.08612846583127975,
0.08606912195682526,
0.08441461622714996,
0.08277658373117447,
0.0811062902212143,
0.08081843703985214,
0.08008348196744919,
0.07951146364212036,
0.07950074225664139,
0.07896669209003448,
0.0788642168045044,
0.07851400971412659... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,085 | test | C/C(=N\NC1=NC(=O)C(CC(=O)O)S1)c1ccc(Cl)cc1 | [M-H]- | null | null | 324.02151 | 30 | null | null | 207 | 1,544 | 0.048718 | CN1C(=O)C(C(=O)N(C1=S)C)C(=O)NC2=CC=C(C=C2)Cl | 0.09356 | [
"CN1C(=O)C(C(=O)N(C1=S)C)C(=O)NC2=CC=C(C=C2)Cl",
"C1CC1NC(=O)NC(=O)CSC2=NC3=C(O2)C=C(C=C3)Cl",
"CCOC(=O)C1=C(C=C(C=C1)C=NN=C2NC(=O)CS2)Cl",
"CC(C(=O)C1=CC=C(C=C1)Cl)SC2=NC(=O)C(=O)NN2C",
"C1C(CN1C(=O)NC2=CC=CC=C2Cl)N3C(=O)CSC3=O",
"C1C=CCN1S(=O)(=O)C2=C(NC3=C2C=C(C=C3)Cl)C(=O)N",
"CC(C(=O)N1CCNC1=O)SC2=... | [
0.09356026351451874,
0.08333906531333923,
0.08153615891933441,
0.08019942790269852,
0.07561163604259491,
0.07395128905773163,
0.07376714050769806,
0.07358293235301971,
0.07167129963636398,
0.07113920152187347,
0.07057305425405502,
0.07046838104724884,
0.0704430639743805,
0.0698145255446434... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,086 | test | C/C(=N\NC1=NC(=O)C(CC(=O)O)S1)c1ccc(Cl)cc1 | [M-H]- | null | null | 324.02151 | 20 | null | null | 325 | 1,544 | 0.037058 | CN1C(=O)C(C(=O)N(C1=S)C)C(=O)NC2=CC=C(C=C2)Cl | 0.085886 | [
"CN1C(=O)C(C(=O)N(C1=S)C)C(=O)NC2=CC=C(C=C2)Cl",
"C1CC1NC(=O)NC(=O)CSC2=NC3=C(O2)C=C(C=C3)Cl",
"CCOC(=O)C1=C(C=C(C=C1)C=NN=C2NC(=O)CS2)Cl",
"CC(C(=O)N1CCNC1=O)SC2=NC3=C(O2)C=C(C=C3)Cl",
"CC(C(=O)C1=CC=C(C=C1)Cl)SC2=NC(=O)C(=O)NN2C",
"C1C=CCN1S(=O)(=O)C2=C(NC3=C2C=C(C=C3)Cl)C(=O)N",
"C1C(CN1C(=O)NC2=CC=C... | [
0.08588629961013794,
0.08124099671840668,
0.07812966406345367,
0.07116948068141937,
0.07083384692668915,
0.07022016495466232,
0.0701550543308258,
0.06964237987995148,
0.06747180223464966,
0.06698624789714813,
0.06666924059391022,
0.06606128811836243,
0.06549085676670074,
0.0652330070734024... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,087 | test | C/C(=N\NC1=NC(=O)C(CC(=O)O)S1)c1ccc(Cl)cc1 | [M-H]- | null | null | 324.02151 | 30 | null | null | 209 | 1,544 | 0.048313 | CN1C(=O)C(C(=O)N(C1=S)C)C(=O)NC2=CC=C(C=C2)Cl | 0.093388 | [
"CN1C(=O)C(C(=O)N(C1=S)C)C(=O)NC2=CC=C(C=C2)Cl",
"C1CC1NC(=O)NC(=O)CSC2=NC3=C(O2)C=C(C=C3)Cl",
"CCOC(=O)C1=C(C=C(C=C1)C=NN=C2NC(=O)CS2)Cl",
"CC(C(=O)C1=CC=C(C=C1)Cl)SC2=NC(=O)C(=O)NN2C",
"C1C(CN1C(=O)NC2=CC=CC=C2Cl)N3C(=O)CSC3=O",
"C1C=CCN1S(=O)(=O)C2=C(NC3=C2C=C(C=C3)Cl)C(=O)N",
"CC(C(=O)N1CCNC1=O)SC2=... | [
0.0933879092335701,
0.08331919461488724,
0.08142763376235962,
0.08001163601875305,
0.07567252218723297,
0.07400128245353699,
0.07377684861421585,
0.0734207034111023,
0.07153251767158508,
0.07096552848815918,
0.07034377008676529,
0.07031571865081787,
0.07029478996992111,
0.06975788623094559... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,088 | test | C/C(=N\NC1=NC(=O)C(CC(=O)O)S1)c1ccc(Cl)cc1 | [M-H]- | null | null | 324.02151 | 20 | null | null | 320 | 1,544 | 0.037353 | CN1C(=O)C(C(=O)N(C1=S)C)C(=O)NC2=CC=C(C=C2)Cl | 0.086066 | [
"CN1C(=O)C(C(=O)N(C1=S)C)C(=O)NC2=CC=C(C=C2)Cl",
"C1CC1NC(=O)NC(=O)CSC2=NC3=C(O2)C=C(C=C3)Cl",
"CCOC(=O)C1=C(C=C(C=C1)C=NN=C2NC(=O)CS2)Cl",
"CC(C(=O)N1CCNC1=O)SC2=NC3=C(O2)C=C(C=C3)Cl",
"CC(C(=O)C1=CC=C(C=C1)Cl)SC2=NC(=O)C(=O)NN2C",
"C1C=CCN1S(=O)(=O)C2=C(NC3=C2C=C(C=C3)Cl)C(=O)N",
"C1C(CN1C(=O)NC2=CC=C... | [
0.08606553077697754,
0.08131662011146545,
0.07824474573135376,
0.07123371958732605,
0.07101880013942719,
0.07024091482162476,
0.07015816867351532,
0.06968245655298233,
0.0674784779548645,
0.0670347735285759,
0.06668610870838165,
0.06616172194480896,
0.0656488686800003,
0.06538140773773193,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,089 | test | C/C(=N\NC1=NC(=O)C(CC(=O)O)S1)c1ccc(Cl)cc1 | [M-H]- | null | null | 324.02151 | 60 | null | null | 165 | 1,544 | 0.059349 | CN1C(=O)C(C(=O)N(C1=S)C)C(=O)NC2=CC=C(C=C2)Cl | 0.102238 | [
"CN1C(=O)C(C(=O)N(C1=S)C)C(=O)NC2=CC=C(C=C2)Cl",
"CC(C(=O)C1=CC=C(C=C1)Cl)SC2=NC(=O)C(=O)NN2C",
"CCOC(=O)C1=C(C=C(C=C1)C=NN=C2NC(=O)CS2)Cl",
"C1CC1NC(=O)NC(=O)CSC2=NC3=C(O2)C=C(C=C3)Cl",
"CN1C(=C(C(=O)NC1=O)C(=O)CSC2=CC=CC=C2Cl)N",
"C1C(CN1C(=O)NC2=CC=CC=C2Cl)N3C(=O)CSC3=O",
"CN1C(=C(C(=O)NC1=O)C(=O)CSC... | [
0.10223839432001114,
0.08786872029304504,
0.08612537384033203,
0.08606281131505966,
0.08441385626792908,
0.08277241140604019,
0.08110520243644714,
0.08081643283367157,
0.080083467066288,
0.07951129972934723,
0.07949963212013245,
0.07896336168050766,
0.07886107265949249,
0.07851202040910721... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,090 | test | C/C(=N\NC1=NC(=O)C(CC(=O)O)S1)c1ccc(Cl)cc1 | [M+H]+ | null | null | 326.03607 | 20 | null | null | 180 | 1,544 | 0.07368 | CN1C(=O)C(C(=O)N(C1=S)C)C(=O)NC2=CC=C(C=C2)Cl | 0.113777 | [
"CN1C(=O)C(C(=O)N(C1=S)C)C(=O)NC2=CC=C(C=C2)Cl",
"CN1C(=C(C(=O)NC1=O)C(=O)CSC2=CC=CC=C2Cl)N",
"C1=CC=C2C(=C1)C(=C(S2)C(=O)NCC(=O)NCC(=O)N)Cl",
"C1=CC(=CC(=C1)Cl)CSCC(=O)NC2=CNC(=O)NC2=O",
"CN1C(=C(C(=O)NC1=O)C(=O)CSC2=CC=C(C=C2)Cl)N",
"CC(C(=O)C1=CC=C(C=C1)Cl)SC2=NC(=O)C(=O)NN2C",
"C1=CNC(=C1)C(=O)NNC(=... | [
0.11377716064453125,
0.10694308578968048,
0.10377156734466553,
0.102787546813488,
0.10083141922950745,
0.10077568143606186,
0.09906487911939621,
0.09843356907367706,
0.09535299241542816,
0.0949249267578125,
0.09490364789962769,
0.09433706104755402,
0.0937667042016983,
0.09249083697795868,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,091 | test | C/C(=N\NC1=NC(=O)C(CC(=O)O)S1)c1ccc(Cl)cc1 | [M+H]+ | null | null | 326.03607 | 20 | null | null | 354 | 1,544 | 0.059594 | CN1C(=O)C(C(=O)N(C1=S)C)C(=O)NC2=CC=C(C=C2)Cl | 0.110272 | [
"CN1C(=O)C(C(=O)N(C1=S)C)C(=O)NC2=CC=C(C=C2)Cl",
"C1C(CN1C(=O)NC2=CC=CC=C2Cl)N3C(=O)CSC3=O",
"CN1C(=C(C(=O)NC1=O)C(=O)CSC2=CC=CC=C2Cl)N",
"CC(C(=O)C1=CC=C(C=C1)Cl)SC2=NC(=O)C(=O)NN2C",
"C1CC1NC(=O)NC(=O)CSC2=NC3=C(O2)C=C(C=C3)Cl",
"C1=CC(=CC(=C1)Cl)CSCC(=O)NC2=CNC(=O)NC2=O",
"CN1C(=C(C(=O)NC1=O)C(=O)CSC... | [
0.11027184873819351,
0.09766028076410294,
0.0964677482843399,
0.09545436501502991,
0.0936710461974144,
0.0918097198009491,
0.09147544205188751,
0.09102579951286316,
0.09081427752971649,
0.09074230492115021,
0.08980869501829147,
0.08963705599308014,
0.08940628170967102,
0.08910305798053741,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,092 | test | C/C(=N\NC1=NC(=O)C(CC(=O)O)S1)c1ccc(Cl)cc1 | [M+H]+ | null | null | 326.03607 | 60 | null | null | 185 | 1,544 | 0.071356 | C1=CC(=CC(=C1)Cl)CSCC(=O)NC2=CNC(=O)NC2=O | 0.112259 | [
"C1=CC(=CC(=C1)Cl)CSCC(=O)NC2=CNC(=O)NC2=O",
"CN1C(=C(C(=O)NC1=O)C(=O)CSC2=CC=CC=C2Cl)N",
"C1=CNC(=C1)C(=O)NNC(=O)CCC(=O)C2=CC=C(S2)Cl",
"CN1C(=O)C(C(=O)N(C1=S)C)C(=O)NC2=CC=C(C=C2)Cl",
"CN1C(=C(C(=O)NC1=O)C(=O)CSC2=CC=C(C=C2)Cl)N",
"C1=CC=C2C(=C1)C(=C(S2)C(=O)NCC(=O)NCC(=O)N)Cl",
"C1=CC=C(C(=C1)CSCC(=O... | [
0.11225925385951996,
0.1121319979429245,
0.10633403062820435,
0.10494726896286011,
0.10296710580587387,
0.10232160240411758,
0.09937043488025665,
0.09498712420463562,
0.09322866797447205,
0.09215569496154785,
0.09170566499233246,
0.08918498456478119,
0.08840160071849823,
0.0883517861366272... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,093 | test | C/C(=N\NC1=NC(=O)C(CC(=O)O)S1)c1ccc(Cl)cc1 | [M+H]+ | null | null | 326.03607 | 30 | null | null | 546 | 1,544 | 0.057015 | CN1C(=O)C(C(=O)N(C1=S)C)C(=O)NC2=CC=C(C=C2)Cl | 0.110105 | [
"CN1C(=O)C(C(=O)N(C1=S)C)C(=O)NC2=CC=C(C=C2)Cl",
"CN1C(=C(C(=O)NC1=O)C(=O)CSC2=CC=CC=C2Cl)N",
"C1C(CN1C(=O)NC2=CC=CC=C2Cl)N3C(=O)CSC3=O",
"C1=CNC(=C1)C(=O)NNC(=O)CCC(=O)C2=CC=C(S2)Cl",
"C1=CC(=CC(=C1)Cl)CSCC(=O)NC2=CNC(=O)NC2=O",
"C1CC(N(C1)C(=O)C2=CC=C(O2)Cl)C(=O)NC3=NC=CS3",
"CC1=C(SC(=N1)NC(=O)CN2C=C... | [
0.11010480672121048,
0.09965340048074722,
0.09896388649940491,
0.09766475856304169,
0.09644640982151031,
0.09480877220630646,
0.09362076222896576,
0.0927908718585968,
0.09278887510299683,
0.09264542162418365,
0.09217143803834915,
0.09127691388130188,
0.09104346483945847,
0.0910402610898017... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,094 | test | C/C(=N\NC1=NC(=O)C(CC(=O)O)S1)c1ccc(Cl)cc1 | [M+H]+ | null | null | 326.03607 | 20 | null | null | 516 | 1,544 | 0.029952 | CN1C(=O)C(C(=O)N(C1=S)C)C(=O)NC2=CC=C(C=C2)Cl | 0.083079 | [
"CN1C(=O)C(C(=O)N(C1=S)C)C(=O)NC2=CC=C(C=C2)Cl",
"C1C(CN1C(=O)NC2=CC=CC=C2Cl)N3C(=O)CSC3=O",
"C1CC1NC(=O)NC(=O)CSC2=NC3=C(O2)C=C(C=C3)Cl",
"C1CC(N(C1)C(=O)C2=CC=C(O2)Cl)C(=O)NC3=NC=CS3",
"C1CN(CC12C(=O)NC(=O)N2)C(=O)C=CC3=CC=C(S3)Cl",
"CCOC(=O)C1=C(C=C(C=C1)C=NN=C2NC(=O)CS2)Cl",
"C1C(CN1C(=O)NC2=CC=C(C=... | [
0.08307898044586182,
0.07999945431947708,
0.07576420903205872,
0.07233761250972748,
0.071883425116539,
0.07015152275562286,
0.07004198431968689,
0.06830713152885437,
0.06726551800966263,
0.06668702512979507,
0.06472457945346832,
0.06398269534111023,
0.06398065388202667,
0.0636901706457138,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,095 | test | O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1 | [M+H]+ | null | null | 326.03607 | 20 | null | null | 1 | 1,544 | 0.117193 | O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1 | 0.117193 | [
"O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1",
"CN1C(=O)C(C(=O)N(C1=S)C)C(=O)NC2=CC=C(C=C2)Cl",
"CC(C(=O)C1=CC=C(C=C1)Cl)SC2=NC(=O)C(=O)NN2C",
"CN1C(=C(C(=O)NC1=O)C(=O)CSC2=CC=CC=C2Cl)N",
"CCOC(=O)C1=C(C=C(C=C1)C=NN=C2NC(=O)CS2)Cl",
"C1=CC=C2C(=C1)C(=C(S2)C(=O)NCC(=O)NCC(=O)N)Cl",
"C1=CC(=CC(=C1)Cl)CSCC... | [
0.11719288676977158,
0.10053849965333939,
0.08720611780881882,
0.0864553451538086,
0.08606237918138504,
0.08573433756828308,
0.0841236263513565,
0.08303876221179962,
0.0824202299118042,
0.08233402669429779,
0.08144205808639526,
0.08025380969047546,
0.0798444077372551,
0.07956887036561966,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,096 | test | O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1 | [M+H]+ | null | null | 326.03607 | 20 | null | null | 1 | 1,544 | 0.11218 | O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1 | 0.11218 | [
"O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1",
"CN1C(=O)C(C(=O)N(C1=S)C)C(=O)NC2=CC=C(C=C2)Cl",
"CC(C(=O)C1=CC=C(C=C1)Cl)SC2=NC(=O)C(=O)NN2C",
"CN1C(=C(C(=O)NC1=O)C(=O)CSC2=CC=CC=C2Cl)N",
"C1=CC(=CC(=C1)Cl)CSCC(=O)NC2=CNC(=O)NC2=O",
"CCOC(=O)C1=C(C=C(C=C1)C=NN=C2NC(=O)CS2)Cl",
"C1=CC=C2C(=C1)C(=C(S2)C(=... | [
0.11218000203371048,
0.09454981982707977,
0.08024105429649353,
0.07981212437152863,
0.07842941582202911,
0.07778869569301605,
0.07751481235027313,
0.07724550366401672,
0.07679736614227295,
0.07640732079744339,
0.0761844739317894,
0.07455413043498993,
0.07404632866382599,
0.0738049745559692... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,097 | test | O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1 | [M+H]+ | null | null | 326.03607 | 30 | null | null | 1 | 1,544 | 0.122018 | O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1 | 0.122018 | [
"O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1",
"CN1C(=O)C(C(=O)N(C1=S)C)C(=O)NC2=CC=C(C=C2)Cl",
"C1=CC(=CC(=C1)Cl)CSCC(=O)NC2=CNC(=O)NC2=O",
"CN1C(=C(C(=O)NC1=O)C(=O)CSC2=CC=CC=C2Cl)N",
"C1=CNC(=C1)C(=O)NNC(=O)CCC(=O)C2=CC=C(S2)Cl",
"C1C(CN1C(=O)NC2=CC=CC=C2Cl)N3C(=O)CSC3=O",
"C1=CC=C(C(=C1)CSCC(=O)NC2=... | [
0.12201829999685287,
0.09788154810667038,
0.09031812101602554,
0.08999700844287872,
0.08774485439062119,
0.08521401137113571,
0.08361560106277466,
0.08338715881109238,
0.08183982968330383,
0.08004151284694672,
0.07909225672483444,
0.07812313735485077,
0.07736007869243622,
0.077299639582633... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,098 | test | O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1 | [M+H]+ | null | null | 326.03607 | 60 | null | null | 1 | 1,544 | 0.133967 | O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1 | 0.133967 | [
"O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1",
"C1=CC(=CC(=C1)Cl)CSCC(=O)NC2=CNC(=O)NC2=O",
"CN1C(=C(C(=O)NC1=O)C(=O)CSC2=CC=CC=C2Cl)N",
"C1=CNC(=C1)C(=O)NNC(=O)CCC(=O)C2=CC=C(S2)Cl",
"C1=CC=C2C(=C1)C(=C(S2)C(=O)NCC(=O)NCC(=O)N)Cl",
"CN1C(=O)C(C(=O)N(C1=S)C)C(=O)NC2=CC=C(C=C2)Cl",
"CC1=C(SC(=N1)NC(=O)CN... | [
0.13396747410297394,
0.09704934805631638,
0.09381595999002457,
0.09151771664619446,
0.08894037455320358,
0.08758757263422012,
0.08594019711017609,
0.08466586470603943,
0.08316844701766968,
0.08214207738637924,
0.07814081758260727,
0.07706288248300552,
0.07678034901618958,
0.076496370136737... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,099 | test | O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1 | [M+H]+ | null | null | 326.03607 | 20 | null | null | 1 | 1,544 | 0.105644 | O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1 | 0.105644 | [
"O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1",
"CN1C(=O)C(C(=O)N(C1=S)C)C(=O)NC2=CC=C(C=C2)Cl",
"CC(C(=O)C1=CC=C(C=C1)Cl)SC2=NC(=O)C(=O)NN2C",
"C1CC1NC(=O)NC(=O)CSC2=NC3=C(O2)C=C(C=C3)Cl",
"C1C(CN1C(=O)NC2=CC=CC=C2Cl)N3C(=O)CSC3=O",
"CCOC(=O)C1=C(C=C(C=C1)C=NN=C2NC(=O)CS2)Cl",
"CN1C(=C(C(=O)NC1=O)C(=O)C... | [
0.1056441217660904,
0.09250907599925995,
0.07822061330080032,
0.07740359008312225,
0.07697409391403198,
0.07475818693637848,
0.07464980334043503,
0.07306475937366486,
0.07285066694021225,
0.072612464427948,
0.07237278670072556,
0.07184340059757233,
0.07061081379652023,
0.06973661482334137,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,100 | test | N#Cc1cccc(CN2C(=O)CCC2C(=O)O)c1 | [M-H]- | null | null | 243.07752 | 20 | null | null | 4 | 6,772 | 0.133917 | CC1=CC(=O)C(=NN1C2=CC=CC=C2)C(=O)OC | 0.14109 | [
"CC1=CC(=O)C(=NN1C2=CC=CC=C2)C(=O)OC",
"C1CN2C(=C(C(=N2)C(=O)O)C3=CC=CC=C3)OC1",
"CC1=CC(=NN(C1=O)C2=CC=CC=C2)C(=O)OC",
"N#Cc1cccc(CN2C(=O)CCC2C(=O)O)c1",
"CC1=CC(=O)C(=NN1C2=CC=CC=C2OC)C=O",
"CC1=CC(=O)C(=NN1C2=CC(=CC=C2)OC)C=O",
"COC(=O)CC1=CC(=NN1C2=CC=CC=C2)C=O",
"CC1=CC(=O)C(=NN1C2=CC=CC=C2)OC(=O... | [
0.1410900354385376,
0.13857990503311157,
0.1342376470565796,
0.13391664624214172,
0.1334609091281891,
0.13319066166877747,
0.13245618343353271,
0.1323259025812149,
0.13193880021572113,
0.13158291578292847,
0.13098493218421936,
0.13089174032211304,
0.13079848885536194,
0.13072651624679565,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,101 | test | N#Cc1cccc(CN2C(=O)CCC2C(=O)O)c1 | [M-H]- | null | null | 243.07752 | 20 | null | null | 4 | 6,772 | 0.128946 | CC1=CC(=O)C(=NN1C2=CC=CC=C2)C(=O)OC | 0.135196 | [
"CC1=CC(=O)C(=NN1C2=CC=CC=C2)C(=O)OC",
"C1CN2C(=C(C(=N2)C(=O)O)C3=CC=CC=C3)OC1",
"CC1=CC(=NN(C1=O)C2=CC=CC=C2)C(=O)OC",
"N#Cc1cccc(CN2C(=O)CCC2C(=O)O)c1",
"CC(=NNC(=O)OC1=CC=CC=C1)C2=CC=CO2",
"CC1=CC(=O)C(=NN1C2=CC=CC=C2)OC(=O)C",
"CCOC(=O)C1=CC(=O)C(=NN1)C2=CC=CC=C2",
"CC1=CC(=O)C(=NN1C2=CC(=CC=C2)OC... | [
0.13519638776779175,
0.13058467209339142,
0.12970733642578125,
0.12894587218761444,
0.1280791461467743,
0.12634271383285522,
0.12611369788646698,
0.1258382648229599,
0.12552368640899658,
0.12529639899730682,
0.12468826770782471,
0.12417245656251907,
0.12411842495203018,
0.12383151054382324... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,102 | test | N#Cc1cccc(CN2C(=O)CCC2C(=O)O)c1 | [M-H]- | null | null | 243.07752 | 60 | null | null | 6 | 6,772 | 0.12092 | CC1=CC(=O)C(=NN1C2=CC=CC=C2)C(=O)OC | 0.126979 | [
"CC1=CC(=O)C(=NN1C2=CC=CC=C2)C(=O)OC",
"CCOC(=O)C1=CC(=O)C(=NN1)C2=CC=CC=C2",
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"CC(=NNC(=O)OC1=CC=CC=C1)C2=CC=CO2",
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"N#Cc1cccc(CN2C(=O)CCC2C(=O)O)c1",
"C1=CC(=CN=C1)C(=O)OOCCC2=CC=NC=C2",
"CC1=CC(=O)C(=NN1C2=CC=CC=C2OC)C=O... | [
0.12697890400886536,
0.12198950350284576,
0.12174921482801437,
0.12104852497577667,
0.12101898342370987,
0.12091986835002899,
0.12020311504602432,
0.12011240422725677,
0.11989002674818039,
0.11981618404388428,
0.11981277912855148,
0.11938344687223434,
0.11863724887371063,
0.118310265243053... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,103 | test | N#Cc1cccc(CN2C(=O)CCC2C(=O)O)c1 | [M-H]- | null | null | 243.07752 | 30 | null | null | 11 | 6,772 | 0.125825 | CC1=CC(=O)C(=NN1C2=CC=CC=C2)C(=O)OC | 0.136274 | [
"CC1=CC(=O)C(=NN1C2=CC=CC=C2)C(=O)OC",
"CC(=NNC(=O)OC1=CC=CC=C1)C2=CC=CO2",
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"COC1=CC=CC=C1C(=O)NN=CC2=CC=CO2",
"C1CN2C(=C(C(=N2)C(=O)O)C3=CC=CC=C3)OC1",
"CCOC(=O)C1=CC(=O)C(=NN1)C2=CC=CC=C2",
"CON=CCC(=O)C1=CC(=NO1)C2=CC=CC=C2",
"CC1=CC(=O)C(=NN1C2=CC(=CC=C2)OC)C... | [
0.13627424836158752,
0.1347661167383194,
0.1332336962223053,
0.12891416251659393,
0.12752577662467957,
0.12694613635540009,
0.12628495693206787,
0.1261746734380722,
0.12616115808486938,
0.12594833970069885,
0.12582547962665558,
0.12576065957546234,
0.12573815882205963,
0.1256454586982727,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,104 | test | N#Cc1cccc(CN2C(=O)CCC2C(=O)O)c1 | [M-H]- | null | null | 243.07752 | 20 | null | null | 3 | 6,772 | 0.132876 | CC1=CC(=O)C(=NN1C2=CC=CC=C2)C(=O)OC | 0.136359 | [
"CC1=CC(=O)C(=NN1C2=CC=CC=C2)C(=O)OC",
"C1CN2C(=C(C(=N2)C(=O)O)C3=CC=CC=C3)OC1",
"N#Cc1cccc(CN2C(=O)CCC2C(=O)O)c1",
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"CC(=NNC(=O)OC1=CC=CC=C1)C2=CC=CO2",
"CC1=C(C(=NN1C2=CC=CC=C2)C(=O)O)C(=O)C",
"C1CC2(C1)C(=O)NC(=O)N(C2=O)C3... | [
0.13635894656181335,
0.1336279660463333,
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0.13219064474105835,
0.12846744060516357,
0.12759056687355042,
0.12739160656929016,
0.1270395815372467,
0.12690138816833496,
0.1268579214811325,
0.12677660584449768,
0.12644530832767487,
0.12640759348869324,
0.1262485384941101,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,105 | test | N#Cc1cccc(CN2C(=O)CCC2C(=O)O)c1 | [M-H]- | null | null | 243.07752 | 60 | null | null | 6 | 6,772 | 0.120909 | CC1=CC(=O)C(=NN1C2=CC=CC=C2)C(=O)OC | 0.126978 | [
"CC1=CC(=O)C(=NN1C2=CC=CC=C2)C(=O)OC",
"CCOC(=O)C1=CC(=O)C(=NN1)C2=CC=CC=C2",
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"N#Cc1cccc(CN2C(=O)CCC2C(=O)O)c1",
"C1=CC(=CN=C1)C(=O)OOCCC2=CC=NC=C2",
"CC1=CC(=O)C(=NN1C2=CC=CC=C2OC)C=O... | [
0.12697790563106537,
0.12198036909103394,
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0.12105610221624374,
0.12102064490318298,
0.12090874463319778,
0.12020119279623032,
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0.11981044709682465,
0.11980447173118591,
0.11937965452671051,
0.11863365769386292,
0.118309944868087... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,106 | test | N#Cc1cccc(CN2C(=O)CCC2C(=O)O)c1 | [M-H]- | null | null | 243.07752 | 30 | null | null | 8 | 6,772 | 0.126721 | CC1=CC(=O)C(=NN1C2=CC=CC=C2)C(=O)OC | 0.136831 | [
"CC1=CC(=O)C(=NN1C2=CC=CC=C2)C(=O)OC",
"CC(=NNC(=O)OC1=CC=CC=C1)C2=CC=CO2",
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"COC1=CC=CC=C1C(=O)NN=CC2=CC=CO2",
"C1CN2C(=C(C(=N2)C(=O)O)C3=CC=CC=C3)OC1",
"CCOC(=O)C1=CC(=O)C(=NN1)C2=CC=CC=C2",
"CON=CCC(=O)C1=CC(=NO1)C2=CC=CC=C2",
"N#Cc1cccc(CN2C(=O)CCC2C(=O)O)c1",... | [
0.13683106005191803,
0.1350080370903015,
0.13371829688549042,
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0.1282167285680771,
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0.12672103941440582,
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0.12634843587875366,
0.12622545659542084,
0.12616313993930817,
0.12588900327682495,
0.12574467062950134,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,107 | test | N#Cc1cccc(CN2C(=O)CCC2C(=O)O)c1 | [M-H]- | null | null | 243.07752 | 20 | null | null | 3 | 6,772 | 0.132878 | CC1=CC(=O)C(=NN1C2=CC=CC=C2)C(=O)OC | 0.136355 | [
"CC1=CC(=O)C(=NN1C2=CC=CC=C2)C(=O)OC",
"C1CN2C(=C(C(=N2)C(=O)O)C3=CC=CC=C3)OC1",
"N#Cc1cccc(CN2C(=O)CCC2C(=O)O)c1",
"CC1=CC(=NN(C1=O)C2=CC=CC=C2)C(=O)OC",
"CC1=CC(=O)C(=NN1C2=CC=CC=C2)OC(=O)C",
"CC(=NNC(=O)OC1=CC=CC=C1)C2=CC=CO2",
"CC1=C(C(=NN1C2=CC=CC=C2)C(=O)O)C(=O)C",
"C1CC2(C1)C(=O)NC(=O)N(C2=O)C3... | [
0.1363551914691925,
0.13362491130828857,
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0.1321849226951599,
0.12846288084983826,
0.12758445739746094,
0.1273888200521469,
0.1270386129617691,
0.12690193951129913,
0.1268562525510788,
0.12677407264709473,
0.12644125521183014,
0.12640687823295593,
0.12624266743659973,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,108 | test | Cc1cc(C(=O)NCC(=O)O)nc2ccccc12 | [M-H]- | null | null | 243.07752 | 20 | null | null | 2,088 | 6,772 | 0.091836 | C1=CC(=C2C(=C1)OC(=N2)COCC3=CC=CO3)N | 0.120751 | [
"C1=CC(=C2C(=C1)OC(=N2)COCC3=CC=CO3)N",
"C1=CC=C(C=C1)OCC(=O)NN=CC2=COC=C2",
"C1=CC(=CC(=C1)N2C=CN=C2)C(=O)CCC(=O)O",
"C1CC2(C1)OC3=C(O2)C=C(C=C3)C4=NOC(=C4)N",
"C1CC2=C(C=CC(=C2)C3=NNC(=C3)C(=O)O)OC1",
"C1C(C2=CC=CC=C2O1)CN3C=CC(=N3)C(=O)O",
"CN1C(=CC(=N1)C(=O)O)C2=C3CCOC3=CC=C2",
"C1CC1C2=NOC(=C2)NC... | [
0.12075146287679672,
0.1188831701874733,
0.11883258819580078,
0.11880691349506378,
0.11811570078134537,
0.11806982755661011,
0.11785227060317993,
0.11746937036514282,
0.11736495792865753,
0.11728395521640778,
0.11718577891588211,
0.11711553484201431,
0.11706176400184631,
0.1169858351349830... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,109 | test | Cc1cc(C(=O)NCC(=O)O)nc2ccccc12 | [M-H]- | null | null | 243.07752 | 20 | null | null | 685 | 6,772 | 0.084385 | C1=CC(=C2C(=C1)OC(=N2)COCC3=CC=CO3)N | 0.109341 | [
"C1=CC(=C2C(=C1)OC(=N2)COCC3=CC=CO3)N",
"C1CC2(C1)OC3=C(O2)C=C(C=C3)C4=NOC(=C4)N",
"C1CC(=O)NC(=O)C1N2C=C3C=CC(=CC3=C2)O",
"C1OC2=C(O1)C=C(C=C2)OCC3=NC=CC(=C3)N",
"C1=CC=C(C=C1)OCC(=O)NN=CC2=COC=C2",
"C1CC1C2=NOC(=C2)NC(=O)OC3=CC=CC=C3",
"C1=CC(=CC(=C1)N2C=CN=C2)C(=O)CCC(=O)O",
"C1CN(CC2=C1C=C(C=C2)C3... | [
0.10934114456176758,
0.10385367274284363,
0.1037551611661911,
0.10354159027338028,
0.10333588719367981,
0.10314895212650299,
0.10313805937767029,
0.10312117636203766,
0.10284560918807983,
0.10239501297473907,
0.10230366885662079,
0.10221761465072632,
0.10206031799316406,
0.1015581041574478... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,110 | test | Cc1cc(C(=O)NCC(=O)O)nc2ccccc12 | [M-H]- | null | null | 243.07752 | 60 | null | null | 270 | 6,772 | 0.038933 | COC1=CC(=C(C=C1C=C(C#N)C#N)OC)OC | 0.119084 | [
"COC1=CC(=C(C=C1C=C(C#N)C#N)OC)OC",
"CC(=O)C1=CC(=CC=C1)NC=C(C#N)C(=O)OC",
"COC1=C(C=C(C=C1)C=C(C#N)C(C#N)O)OC",
"COC1=CC(=C(C=C1)C(=O)N(CC#C)CC#N)O",
"C1=CC(=CC=C1C=CC(=O)NCCC(=O)O)C#N",
"C1=CC(=CC(=C1)C(=O)CC#N)C(C(CC#N)O)O",
"C1=CC=C(C=C1)N(CCC#N)C(=O)C=CC(=O)O",
"COC1=CC(=C(C=C1)C(=C(C#N)C#N)OC)OC... | [
0.11908386647701263,
0.11368051171302795,
0.11330490559339523,
0.11305717378854752,
0.11078399419784546,
0.11006490886211395,
0.11005724966526031,
0.10993023216724396,
0.10873004794120789,
0.10780070722103119,
0.10721898078918457,
0.10708431899547577,
0.10605006664991379,
0.105793282389640... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,111 | test | Cc1cc(C(=O)NCC(=O)O)nc2ccccc12 | [M-H]- | null | null | 243.07752 | 15 | null | null | 330 | 6,772 | 0.084657 | C1=CC(=C2C(=C1)OC(=N2)COCC3=CC=CO3)N | 0.103418 | [
"C1=CC(=C2C(=C1)OC(=N2)COCC3=CC=CO3)N",
"C1CC(=O)NC(=O)C1N2C=C3C=CC(=CC3=C2)O",
"C1CC2(C1)OC3=C(O2)C=C(C=C3)C4=NOC(=C4)N",
"C1CC2=C(C1)NN(C2=O)C3=CC=C(C=C3)C(=O)O",
"C1CN(CC2=C1C=C(C=C2)C3=CON=C3)C(=O)O",
"C1CC2=C(C=CC(=C2)C3=NNC(=C3)C(=O)O)OC1",
"C1CC1C2=NOC(=C2)NC(=O)OC3=CC=CC=C3",
"CC1=NOC(=C1)C(=O... | [
0.10341826826334,
0.10168217122554779,
0.09941136837005615,
0.09933923184871674,
0.099175363779068,
0.09910860657691956,
0.09902165830135345,
0.09883350133895874,
0.09849949181079865,
0.09843093156814575,
0.09823276102542877,
0.09767495095729828,
0.09757456183433533,
0.09754911810159683,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,112 | test | Cc1cc(C(=O)NCC(=O)O)nc2ccccc12 | [M-H]- | null | null | 243.07752 | 20 | null | null | 472 | 6,772 | 0.083137 | C1=CC=C(C=C1)OCC(=O)NN=CC2=COC=C2 | 0.104159 | [
"C1=CC=C(C=C1)OCC(=O)NN=CC2=COC=C2",
"C1=CC(=C2C(=C1)OC(=N2)COCC3=CC=CO3)N",
"C1CC1C2=NOC(=C2)NC(=O)OC3=CC=CC=C3",
"CC1=NOC(=C1)C(=O)OC2CCC3=C2N=CC=C3",
"C1=CC(=CC(=C1)N2C=CN=C2)C(=O)CCC(=O)O",
"C1=CC=C(C(=C1)CC(=O)NN2C=CC=C2)C(=O)O",
"C1CC(=O)NC(=O)C1N2C=C3C=CC(=CC3=C2)O",
"C1CN2C=CN=C2C1OC(=O)OC3=CC... | [
0.10415936261415482,
0.10363997519016266,
0.10165856778621674,
0.10049578547477722,
0.09927856922149658,
0.09870268404483795,
0.09852232038974762,
0.09777040779590607,
0.09773503988981247,
0.09760428965091705,
0.09760163724422455,
0.09725341200828552,
0.09629835933446884,
0.096258610486984... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,113 | test | O=C(O)c1c2COCCn2c(-c2ccccc2)n1 | [M+H-H2O]+ | null | null | 227.08151 | 20 | null | null | 6,768 | 6,772 | -0.027683 | C=CC=C(C(C#N)C(=O)C(C#N)C(=CC=C)O)O | 0.086171 | [
"C=CC=C(C(C#N)C(=O)C(C#N)C(=CC=C)O)O",
"CC(=O)C1=CC(=CC=C1)NC=C(C#N)C(=O)OC",
"C1=CC=C(C=C1)CONC(=O)C2=CC=CNC2=O",
"COC1=CC(=C(C=C1C=C(C#N)C#N)OC)OC",
"CC(=O)C1=CC=C(C=C1)NC=C(C#N)C(=O)OC",
"COC1=CC(=C(C=C1)C(=O)N(CC#C)CC#N)O",
"CCOC=C(C#N)C(=O)NC(=O)C1=CC=CC=C1",
"COC1=CC(=CC=C1)OCC(=C(C#N)C#N)OC",
... | [
0.08617144823074341,
0.08577197045087814,
0.08376076072454453,
0.08209564536809921,
0.0808946043252945,
0.0797344446182251,
0.0785905197262764,
0.07828101515769958,
0.0773543119430542,
0.07646594196557999,
0.07578124105930328,
0.07552318274974823,
0.07533880323171616,
0.07499337941408157,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,114 | test | O=C(O)c1c2COCCn2c(-c2ccccc2)n1 | [M+H-H2O]+ | null | null | 227.08151 | 60 | null | null | 4,760 | 6,772 | 0.069422 | CC1=CC(=O)C(=NN1C2=CC=CC=C2)C(=O)OC | 0.131374 | [
"CC1=CC(=O)C(=NN1C2=CC=CC=C2)C(=O)OC",
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"CN1C(=O)C(=C2C=CC=CC=C2)C(=O)N(C1=O)C",
"CC1=CC(=C(C(=O)O1)C=NNC2=CC=CC... | [
0.13137394189834595,
0.1283774971961975,
0.1265484094619751,
0.12577307224273682,
0.12449216097593307,
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0.12267792224884033,
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0.12222450971603394,
0.12184762209653854,
0.12155322730541229,
0.12151098996400833,
0.1211634948849678,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,115 | test | O=C(O)c1c2COCCn2c(-c2ccccc2)n1 | [M+H-H2O]+ | null | null | 227.08151 | 30 | null | null | 2 | 6,772 | 0.104409 | CC1=CN(C(=O)N(C1=O)C(=O)C2=CC=CC=C2)C | 0.111221 | [
"CC1=CN(C(=O)N(C1=O)C(=O)C2=CC=CC=C2)C",
"O=C(O)c1c2COCCn2c(-c2ccccc2)n1",
"C1CC(=NO)CC1N2C(=O)C3=CC=CC=C3C2=O",
"C1CCN(CC1)C2=NC(=O)C3=C2C(=O)C(=O)C=C3",
"CC1=CC=C(C=C1)N2C(=O)C(=CNC2=O)C(=O)C",
"C1CC1C(=O)CN2C(=O)C3=CC=CC=C3C(=O)N2",
"CN1C(=O)C(=C2C=CC=CC=C2)C(=O)N(C1=O)C",
"CC1=C(C(=N)OC1(C)C2CC(=O... | [
0.11122104525566101,
0.10440914332866669,
0.10381686687469482,
0.10328906774520874,
0.10227926820516586,
0.10227516293525696,
0.10133691132068634,
0.10107440501451492,
0.10076294839382172,
0.10057969391345978,
0.09972560405731201,
0.09957052022218704,
0.0994550883769989,
0.0991886109113693... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,116 | test | O=C(O)c1c2COCCn2c(-c2ccccc2)n1 | [M+H-H2O]+ | null | null | 227.08151 | 20 | null | null | 6,772 | 6,772 | -0.095548 | C=CC=C(C(C#N)C(=O)C(C#N)C(=CC=C)O)O | 0.101038 | [
"C=CC=C(C(C#N)C(=O)C(C#N)C(=CC=C)O)O",
"CC(=O)C1=CC(=CC=C1)NC=C(C#N)C(=O)OC",
"CC(=O)C1=CC=C(C=C1)NC=C(C#N)C(=O)OC",
"COC1=CC(=C(C=C1C=C(C#N)C#N)OC)OC",
"CC(=C(C)C(=O)O)C(=O)NC1=CC=CC(=C1)C#N",
"COC1=C(C=C(C=C1)C=C(C#N)C(C#N)O)OC",
"CCOC(=O)C(C#N)C(C#N)C1=CC=C(C=C1)O",
"C1=CC=C(C=C1)N(CCC#N)C(=O)C=CC(... | [
0.10103833675384521,
0.06840676814317703,
0.0657554417848587,
0.06443734467029572,
0.06353119760751724,
0.0627940371632576,
0.06218317151069641,
0.06205730885267258,
0.06164071708917618,
0.060145799070596695,
0.05944997817277908,
0.05944300442934036,
0.05927962809801102,
0.0588012263178825... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,117 | test | O=C(O)c1c2COCCn2c(-c2ccccc2)n1 | [M+H]+ | null | null | 245.09207 | 20 | null | null | 6,518 | 6,772 | 0.075321 | C1CN2C(=C(C(=N2)C(=O)O)C3=CC=CC=C3)OC1 | 0.162258 | [
"C1CN2C(=C(C(=N2)C(=O)O)C3=CC=CC=C3)OC1",
"C1CN(C2=C1C=CC(=C2)C(=O)O)CC3=CC=NO3",
"C1C(C(=O)C2=C(O1)C=CC(=C2)O)CN3C=CN=C3",
"C1CN2C(=C(C=N2)C3=CC=C(C=C3)C(=O)O)OC1",
"C1COC2=C(O1)C(=NN2CC3=CC=CC=C3)C=O",
"C1C(NC2=C(O1)C=CC(=C2)C(=O)O)C3=CNC=C3",
"CC1=C(C=NN1C)C2=C3C(=CC(=C2)C=O)OCO3",
"CC1=NNC(=O)C(=C... | [
0.1622583121061325,
0.15914085507392883,
0.15548095107078552,
0.15421605110168457,
0.1540372371673584,
0.1539575755596161,
0.15366940200328827,
0.152754008769989,
0.15261594951152802,
0.15248651802539825,
0.1524798572063446,
0.152216374874115,
0.15198887884616852,
0.15196660161018372,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,118 | test | O=C(O)c1c2COCCn2c(-c2ccccc2)n1 | [M+H]+ | null | null | 245.09207 | 20 | null | null | 6,308 | 6,772 | 0.093146 | CC1C2=C(CO1)C3=C(C=CC(=C3)C(=O)O)N=C2N | 0.188993 | [
"CC1C2=C(CO1)C3=C(C=CC(=C3)C(=O)O)N=C2N",
"C1CC2(C1)C3=C(NC2=O)N=CC(=C3)C=CC(=O)O",
"COC1=CC(=C2C(=C1)C=C3N2C=CNC3=O)OC",
"C1CC2(C1)OC3=C(O2)C=C(C=C3)C4=CC(=NO4)N",
"CC1=C2C(=CC=C1)C3=C(CO2)C(=NN3C)C(=O)O",
"C1CN2C=NC=C2C3=C(C=CC(=C3)C(=O)O)OC1",
"C1CC2(C1)OC3=C(O2)C=C(C=C3)C4=NOC(=C4)N",
"CN1C2=C(C=C... | [
0.1889926791191101,
0.18824568390846252,
0.1857527196407318,
0.18574051558971405,
0.18517722189426422,
0.18454599380493164,
0.18410290777683258,
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0.18345244228839874,
0.1830139309167862,
0.18264806270599365,
0.18264618515968323,
0.18168896436691284,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,119 | test | O=C(O)c1c2COCCn2c(-c2ccccc2)n1 | [M+H]+ | null | null | 245.09207 | 60 | null | null | 6,471 | 6,772 | 0.066268 | C1CN2C(=C(C(=N2)C(=O)O)C3=CC=CC=C3)OC1 | 0.151021 | [
"C1CN2C(=C(C(=N2)C(=O)O)C3=CC=CC=C3)OC1",
"C1CN(C2=C1C=CC(=C2)C(=O)O)CC3=CC=NO3",
"C1CN(C2=C1C=C(C=C2)C(=O)O)CC3=CC=NO3",
"C1COC2=C(O1)C(=NN2CC3=CC=CC=C3)C=O",
"C1CN2C(=C(C=N2)C3=CC=C(C=C3)C(=O)O)OC1",
"C1CN2C(=C(C=N2)OC(=O)C3=CC=CC=C3)OC1",
"C1C2=CC=CC=C2CN1CC3=CC(=NO3)C(=O)O",
"C1C(C(=O)C2=C(O1)C=CC... | [
0.1510213017463684,
0.1477120816707611,
0.1421976089477539,
0.14211970567703247,
0.1409488320350647,
0.1406598836183548,
0.14038783311843872,
0.14036601781845093,
0.13991238176822662,
0.13978062570095062,
0.13936680555343628,
0.13934698700904846,
0.1393130123615265,
0.13902589678764343,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,120 | test | O=C(O)c1c2COCCn2c(-c2ccccc2)n1 | [M+H]+ | null | null | 245.09207 | 20 | null | null | 767 | 6,772 | 0.049035 | C1C(NC(=O)C=C2C=CC=C3C2C1=CN3)C(=O)O | 0.072934 | [
"C1C(NC(=O)C=C2C=CC=C3C2C1=CN3)C(=O)O",
"CC(=O)C1CCN2N1C(=O)C3=CC=CC=C3C2=O",
"C1C(C1N2C(=O)CC(=O)NC2=O)C3=CC=CC=C3",
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"CC1CCC(=O)N1N2C(=O)C3=CC=CC=C3C2=O",
"CC(=O)C1CCC2N1C(=O)C3=C(C2=O)C=CN=C3",
"C1CC(=O)NC(=O)C1N2C=C3C=CC(=CC3=C2)O",
"C1CC(=O)NC(=O)C1C2C3=CC=C... | [
0.072934091091156,
0.07219593226909637,
0.07182525098323822,
0.07170435041189194,
0.07085654139518738,
0.0703594908118248,
0.07004161924123764,
0.06981898844242096,
0.06892002373933792,
0.06875775009393692,
0.0686182901263237,
0.06816276907920837,
0.06814812123775482,
0.06813530623912811,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,121 | test | O=C(O)c1c2COCCn2c(-c2ccccc2)n1 | [M+H]+ | null | null | 245.09207 | 60 | null | null | 6,466 | 6,772 | 0.063783 | C1CN2C(=C(C(=N2)C(=O)O)C3=CC=CC=C3)OC1 | 0.146077 | [
"C1CN2C(=C(C(=N2)C(=O)O)C3=CC=CC=C3)OC1",
"C1CN(C2=C1C=CC(=C2)C(=O)O)CC3=CC=NO3",
"C1CN(C2=C1C=C(C=C2)C(=O)O)CC3=CC=NO3",
"C1COC2=C(O1)C(=NN2CC3=CC=CC=C3)C=O",
"C1C2=CC=CC=C2CN1CC3=CC(=NO3)C(=O)O",
"C1CN2C(=C(C=N2)OC(=O)C3=CC=CC=C3)OC1",
"CC1=NNC(=O)C(=C1)CC2=C3C(=CC=C2)OCO3",
"C1CN2C(=C(C=N2)C3=CC=C(... | [
0.1460765153169632,
0.14537224173545837,
0.14015647768974304,
0.1385306417942047,
0.13772258162498474,
0.13623544573783875,
0.13549725711345673,
0.13539616763591766,
0.13532258570194244,
0.13520826399326324,
0.13518859446048737,
0.1351589560508728,
0.1350124478340149,
0.13494044542312622,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,122 | test | O=C(O)c1c2COCCn2c(-c2ccccc2)n1 | [M+H]+ | null | null | 245.09207 | 20 | null | null | 806 | 6,772 | 0.038866 | C1CC(C2=CC=CC=C2C1)N3C(=O)C(=O)NC3=O | 0.063131 | [
"C1CC(C2=CC=CC=C2C1)N3C(=O)C(=O)NC3=O",
"C1C(NC(=O)C=C2C=CC=C3C2C1=CN3)C(=O)O",
"C1CC(=O)NC(=O)C1N2C=C3C=CC(=CC3=C2)O",
"CC(=O)C1CCN2N1C(=O)C3=CC=CC=C3C2=O",
"C1C(C1N2C(=O)CC(=O)NC2=O)C3=CC=CC=C3",
"COC(=O)C1=CC2=C(C=C1)C(=O)N3CCCC3=N2",
"C1C=CN2C1C(=O)N(C3=CC=CC=C3C2)C(=O)O",
"C1CCC2=C(C1)C=CC=C2N3C(... | [
0.06313078105449677,
0.06242958828806877,
0.06213914230465889,
0.06165999546647072,
0.06144462525844574,
0.06041723117232323,
0.05985776707530022,
0.05979686975479126,
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0.05945340543985367,
0.05920321121811867,
0.05883277207612991,
0.0583590567111969,
0.0583301819860935... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,123 | test | O=C(O)c1c2COCCn2c(-c2ccccc2)n1 | [M+Na]+ | null | null | 267.07401 | 20 | null | null | 3,090 | 6,772 | 0.005936 | COC1=CC(=C(C=C1C=C(C#N)C#N)OC)OC | 0.097195 | [
"COC1=CC(=C(C=C1C=C(C#N)C#N)OC)OC",
"COC1=C(C=C(C=C1)C=C(C#N)C(C#N)O)OC",
"C1=CC(=CC(=C1)C(=O)CC#N)C(C(CC#N)O)O",
"COC1=CC(=C(C=C1)C(=O)N(CC#C)CC#N)O",
"CC1=CC=C(C=C1)C(=O)CC(=O)NC(=O)CC#N",
"C1=CC=C(C(=C1)C(C(CC#N)O)O)C(=O)CC#N",
"COC1=CC(=C(C=C1)C#N)NC(CC#C)C(=O)O",
"COC1=C(C(=C(C=C1)C=C(C#N)C#N)OC)... | [
0.0971953347325325,
0.09632349014282227,
0.09369119256734848,
0.09121093153953552,
0.08842254430055618,
0.08837144076824188,
0.08830595016479492,
0.08794600516557693,
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0.08740220963954926,
0.08693757653236389,
0.08561423420906067,
0.08426619321107864,
0.0842048823833465... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,124 | test | O=C(O)c1c2COCCn2c(-c2ccccc2)n1 | [M+Na]+ | null | null | 267.07401 | 20 | null | null | 4,889 | 6,772 | -0.013154 | COC1=CC(=C(C=C1C=C(C#N)C#N)OC)OC | 0.096012 | [
"COC1=CC(=C(C=C1C=C(C#N)C#N)OC)OC",
"COC1=C(C=C(C=C1)C=C(C#N)C(C#N)O)OC",
"C1=CC(=CC(=C1)C(=O)CC#N)C(C(CC#N)O)O",
"COC1=CC(=C(C=C1)C(=O)N(CC#C)CC#N)O",
"CC1=CC=C(C=C1)C(=O)CC(=O)NC(=O)CC#N",
"COC1=CC(=C(C=C1)C(=C(C#N)C#N)OC)OC",
"COC1=CC(=C(C=C1)C#N)NC(CC#C)C(=O)O",
"CC(=O)C1=CC=C(C=C1)NC=C(C#N)C(=O)O... | [
0.09601180255413055,
0.09463022649288177,
0.0921454131603241,
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0.08699652552604675,
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0.08680662512779236,
0.08624570071697235,
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0.08583205938339233,
0.08566206693649292,
0.08525088429450989,
0.08416154235601425,
0.08393776416778564... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,125 | test | O=C(O)c1c2COCCn2c(-c2ccccc2)n1 | [M+Na]+ | null | null | 267.07401 | 60 | null | null | 406 | 6,772 | -0.032418 | C=CC=C(C(C#N)C(=O)C(C#N)C(=CC=C)O)O | 0.011848 | [
"C=CC=C(C(C#N)C(=O)C(C#N)C(=CC=C)O)O",
"[HH].C1=CN=CC=C1COC(=O)C2=CC3=C(N2)C=CO3",
"COC1=C(C=CC(=C1)C=C(C#N)C#N)OCCO",
"COCCN1C=C(C2=CC=CC(=C21)C#N)C(=O)O",
"CCOC(=O)C=C(C)C1=CC=CC2=NC(=O)N=C21",
"CC#CN1CC(C(=O)C2=CC=CC=C21)(C(=O)N)O",
"COC1=C(C=CC(=C1)C=CC=C(C#N)C(=O)N)O",
"CC(=O)NC(=CC=CC1=CC(=C(C=C... | [
0.01184774562716484,
0.006903190165758133,
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-0.00685077672824... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,126 | test | O=C(O)c1c2COCCn2c(-c2ccccc2)n1 | [M+Na]+ | null | null | 267.07401 | 30 | null | null | 1,030 | 6,772 | 0.046758 | COC1=CC(=C(C=C1C=C(C#N)C#N)OC)OC | 0.101331 | [
"COC1=CC(=C(C=C1C=C(C#N)C#N)OC)OC",
"COC1=CC(=C(C=C1)C(=O)N(CC#C)CC#N)O",
"COC1=C(C=C(C=C1)C=C(C#N)C(C#N)O)OC",
"CC1=CC=C(C=C1)C(=O)CC(=O)NC(=O)CC#N",
"COC1=CC(=C(C=C1)C#N)NC(CC#C)C(=O)O",
"COC1=C(C(=C(C=C1)C=C(C#N)C#N)OC)OC",
"CN(C)C(=O)C(=CC1=CC=C(C=C1)C(=O)O)C#N",
"COC1=C(C=CC(=C1)C=C(C#N)C#N)OCCO"... | [
0.10133133083581924,
0.10103174299001694,
0.09622067213058472,
0.09309746325016022,
0.09303924441337585,
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0.09044452011585236,
0.09022995084524155,
0.09008713066577911,
0.08985398709774017... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,127 | test | O=C(O)c1c2COCCn2c(-c2ccccc2)n1 | [M+Na]+ | null | null | 267.07401 | 20 | null | null | 2,102 | 6,772 | -0.007704 | C1=CC(=CC(=C1)C(=O)CC#N)C(C(CC#N)O)O | 0.061746 | [
"C1=CC(=CC(=C1)C(=O)CC#N)C(C(CC#N)O)O",
"COC1=C(C=C(C=C1)C=C(C#N)C(C#N)O)OC",
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"COC1=CC(=C(C=C1)C(=O)N(CC#C)CC#N)O",
"COC1=CC(=C(C=C1)C#N)NC(CC#C)C(=O)O",
"CC1=CC=C(C=C1)C(=O)CC(=O)NC(=O)CC#N",
"C1=CC(=CC=C1C(C(CC#N)O)O)C(=O)CC#N",
"C1=CC=C(C(=C1)C(C(CC#N)O)O)C(=O)CC... | [
0.06174594908952713,
0.060938719660043716,
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0.052689362317323685,
0.052639834582805634,
0.05133724957704544,
0.051111105... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,128 | test | N#Cc1cccc(CN2C(=O)CCC2C(=O)O)c1 | [M+H]+ | null | null | 245.09207 | 20 | null | null | 746 | 6,772 | 0.121829 | CC1=CC(=O)C(=NN1C2=CC=CC=C2OC)C=O | 0.151359 | [
"CC1=CC(=O)C(=NN1C2=CC=CC=C2OC)C=O",
"CC1=CC(=O)C(=NN1C2=CC=CC=C2)C(=O)OC",
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"C1=CC(=CN=C1)C(=O)OOCCC2=CC=NC=C2",
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"CC(=NNC(=O)OC1=CC=CC=C1)C2=CC=CO2",
"CC(=O)C1=CC(=NNC1=O)C2=CC=CC=C2OC",
"CC1=CC(=NN1C2=CC=CC=C2C=O)C(=O)OC",
... | [
0.15135902166366577,
0.14973172545433044,
0.14947772026062012,
0.14839449524879456,
0.14806315302848816,
0.14685744047164917,
0.1459399163722992,
0.14517807960510254,
0.14393764734268188,
0.14380821585655212,
0.14369376003742218,
0.1434483826160431,
0.1432109773159027,
0.14266756176948547,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,129 | test | N#Cc1cccc(CN2C(=O)CCC2C(=O)O)c1 | [M+H]+ | null | null | 245.09207 | 20 | null | null | 598 | 6,772 | 0.115753 | CC1=CC(=O)C(=NN1C2=CC=CC=C2)C(=O)OC | 0.14149 | [
"CC1=CC(=O)C(=NN1C2=CC=CC=C2)C(=O)OC",
"CC(=NNC(=O)OC1=CC=CC=C1)C2=CC=CO2",
"COC1=CC=CC=C1C(=O)NN=CC2=CC=CO2",
"CC1=CC(=NN(C1=O)C2=CC=CC=C2)C(=O)OC",
"CC1=CC(=O)C(=NN1C2=CC=CC=C2OC)C=O",
"CC1=CC(=O)C(=NN1C2=CC(=CC=C2)OC)C=O",
"COC1=CC=CC(=C1)C(=O)NN=CC2=COC=C2",
"COC1=CC(=NC=C1)NC(=O)OC2=CC=CC=C2",
... | [
0.14148961007595062,
0.1412382423877716,
0.13922393321990967,
0.13907556235790253,
0.13867884874343872,
0.13841155171394348,
0.13780105113983154,
0.13769911229610443,
0.136250302195549,
0.1361117660999298,
0.13586725294589996,
0.13579650223255157,
0.13552600145339966,
0.1353607028722763,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,130 | test | N#Cc1cccc(CN2C(=O)CCC2C(=O)O)c1 | [M+H]+ | null | null | 245.09207 | 60 | null | null | 310 | 6,772 | 0.111862 | CC(=NNC(=O)OC1=CC=CC=C1)C2=CC=CO2 | 0.139018 | [
"CC(=NNC(=O)OC1=CC=CC=C1)C2=CC=CO2",
"CC1=CC(=O)C(=NN1C2=CC=CC=C2)C(=O)OC",
"CC1=CC(=NN(C1=O)C2=CC=CC=C2)C(=O)OC",
"COC1=CC=CC=C1C(=O)NN=CC2=CC=CO2",
"C1=CC(=CN=C1)C(=O)OOCCC2=CC=NC=C2",
"COC1=CC(=NC=C1)NC(=O)OC2=CC=CC=C2",
"CC1=C(C=CO1)C(=O)NN=CC=CC2=CC=CO2",
"CC1=CC(=O)C(=NN1C2=CC(=CC=C2)OC)C=O",
... | [
0.1390184760093689,
0.13543491065502167,
0.134898379445076,
0.13376283645629883,
0.13295820355415344,
0.132417693734169,
0.1310640275478363,
0.13033919036388397,
0.13027037680149078,
0.12972654402256012,
0.12900187075138092,
0.1289115846157074,
0.1287568062543869,
0.12857094407081604,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,131 | test | N#Cc1cccc(CN2C(=O)CCC2C(=O)O)c1 | [M+H]+ | null | null | 245.09207 | 30 | null | null | 15 | 6,772 | 0.12564 | CC1=CC(=O)C(=NN1C2=CC=CC=C2)C(=O)OC | 0.13648 | [
"CC1=CC(=O)C(=NN1C2=CC=CC=C2)C(=O)OC",
"CC(=NNC(=O)OC1=CC=CC=C1)C2=CC=CO2",
"CC1=CC(=NN(C1=O)C2=CC=CC=C2)C(=O)OC",
"COC1=CC=CC=C1C(=O)NN=CC2=CC=CO2",
"C1CN2C(=C(C(=N2)C(=O)O)C3=CC=CC=C3)OC1",
"CCOC(=O)C1=CC(=O)C(=NN1)C2=CC=CC=C2",
"CC1=CC(=O)C(=NN1C2=CC(=CC=C2)OC)C=O",
"CON=CCC(=O)C1=CC(=NO1)C2=CC=CC=... | [
0.13648006319999695,
0.13479840755462646,
0.13344202935695648,
0.12832258641719818,
0.1275063157081604,
0.12698641419410706,
0.12669683992862701,
0.12654556334018707,
0.12614096701145172,
0.1261395812034607,
0.12608057260513306,
0.12586572766304016,
0.125713512301445,
0.12565693259239197,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,132 | test | N#Cc1cccc(CN2C(=O)CCC2C(=O)O)c1 | [M+H]+ | null | null | 245.09207 | 20 | null | null | 11 | 6,772 | 0.12127 | CC1=CC(=O)C(=NN1C2=CC=CC=C2)C(=O)OC | 0.131503 | [
"CC1=CC(=O)C(=NN1C2=CC=CC=C2)C(=O)OC",
"C1CN2C(=C(C(=N2)C(=O)O)C3=CC=CC=C3)OC1",
"CC1=CC(=NN(C1=O)C2=CC=CC=C2)C(=O)OC",
"CC(=NNC(=O)OC1=CC=CC=C1)C2=CC=CO2",
"CC1=CC(=O)C(=NN1C2=CC(=CC=C2)OC)C=O",
"CC1=CC(=O)C(=NN1C2=CC=CC=C2OC)C=O",
"COC1=CC=CC=C1C(=O)NN=CC2=CC=CO2",
"CC1=CC(=O)C(=NN1C2=CC=CC=C2)OC(=O... | [
0.13150334358215332,
0.12731799483299255,
0.12710611522197723,
0.12674948573112488,
0.12381190061569214,
0.12302824854850769,
0.12277635931968689,
0.12248896062374115,
0.12167473137378693,
0.12140507996082306,
0.12127049267292023,
0.12125435471534729,
0.12108220160007477,
0.121055267751216... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,133 | test | Cc1cc(C(=O)NCC(=O)O)nc2ccccc12 | [M+H]+ | null | null | 245.09207 | 20 | null | null | 6,143 | 6,772 | 0.092115 | C1CN(C2=C1C=CC(=C2)C(=O)O)CC3=CC=NO3 | 0.163524 | [
"C1CN(C2=C1C=CC(=C2)C(=O)O)CC3=CC=NO3",
"COC1=CC=CC=C1C(=O)NN=CC2=COC=C2",
"C1CN(C2=C1C=C(C=C2)C(=O)O)CC3=CC=NO3",
"CC1=NNC(=O)C(=C1)CC2=C3C(=CC=C2)OCO3",
"C1=CC(=NC(=C1)C(=O)O)COCC2=CN=CC=C2",
"C1C(O1)CN2C(=NOC2=O)C=CC3=CC=CC=C3",
"COC1=CC=CC(=C1)C(=O)NN=CC2=COC=C2",
"C1COC2=C(O1)C(=NN2CC3=CC=CC=C3)C... | [
0.16352412104606628,
0.15667974948883057,
0.15628820657730103,
0.15622815489768982,
0.15616510808467865,
0.1560450792312622,
0.1555997133255005,
0.15432587265968323,
0.1541745960712433,
0.15414488315582275,
0.1539202332496643,
0.15365642309188843,
0.1535978764295578,
0.15353384613990784,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,134 | test | Cc1cc(C(=O)NCC(=O)O)nc2ccccc12 | [M+H]+ | null | null | 245.09207 | 20 | null | null | 4,533 | 6,772 | 0.088601 | C1CN(C2=C1C=CC(=C2)C(=O)O)CC3=CC=NO3 | 0.134292 | [
"C1CN(C2=C1C=CC(=C2)C(=O)O)CC3=CC=NO3",
"C1=CC(=NC(=C1)C(=O)O)COCC2=CN=CC=C2",
"COC1=CC=CC=C1C(=O)NN=CC2=COC=C2",
"C1=CC=C(C=C1)OCC(=O)NN=CC2=COC=C2",
"COC1=CC=CC(=C1)C(=O)NN=CC2=COC=C2",
"C1C(O1)CN2C(=NOC2=O)C=CC3=CC=CC=C3",
"C1CN2C(=C(C(=N2)C(=O)O)C3=CC=CC=C3)OC1",
"C1C(C2=CC=CC=C2O1)CN3C=CC(=N3)C(=... | [
0.1342921108007431,
0.13137097656726837,
0.13011130690574646,
0.12997083365917206,
0.12973293662071228,
0.12961110472679138,
0.12924343347549438,
0.1292262077331543,
0.12902595102787018,
0.12888973951339722,
0.12886007130146027,
0.1274547576904297,
0.12706947326660156,
0.12684547901153564,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,135 | test | Cc1cc(C(=O)NCC(=O)O)nc2ccccc12 | [M+H]+ | null | null | 245.09207 | 60 | null | null | 2,976 | 6,772 | 0.094639 | CC(=NNC(=O)OC1=CC=CC=C1)C2=CC=CO2 | 0.138469 | [
"CC(=NNC(=O)OC1=CC=CC=C1)C2=CC=CO2",
"CC1=CC(=O)C(=NN1C2=CC=CC=C2)C(=O)OC",
"CC1=CC(=NN(C1=O)C2=CC=CC=C2)C(=O)OC",
"COC1=CC=CC=C1C(=O)NN=CC2=CC=CO2",
"COC1=CC(=NC=C1)NC(=O)OC2=CC=CC=C2",
"CC(=CC1=CC=CO1)C=NNC(=O)C2=CC=CO2",
"C1CN2C(=C(C(=N2)C(=O)O)C3=CC=CC=C3)OC1",
"C1CN(C2=C1C=CC(=C2)C(=O)O)CC3=CC=NO... | [
0.13846945762634277,
0.13728736340999603,
0.13653883337974548,
0.13342973589897156,
0.13296839594841003,
0.13238584995269775,
0.1313832402229309,
0.13107982277870178,
0.1305210292339325,
0.1302938163280487,
0.12987872958183289,
0.1298542022705078,
0.12959516048431396,
0.12949641048908234,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,136 | test | Cc1cc(C(=O)NCC(=O)O)nc2ccccc12 | [M+H]+ | null | null | 245.09207 | 30 | null | null | 1,489 | 6,772 | 0.114623 | C1CN(C2=C1C=CC(=C2)C(=O)O)CC3=CC=NO3 | 0.13834 | [
"C1CN(C2=C1C=CC(=C2)C(=O)O)CC3=CC=NO3",
"C1C(C2=CC=CC=C2O1)CN3C=CC(=N3)C(=O)O",
"COC1=NC(=NC(=C1)C(=O)OC)C2=CC=CC=C2",
"C1CC2=C(C=CC(=C2)C3=NNC(=C3)C(=O)O)OC1",
"C1CC(=O)NC(=O)C1N2C=C3C=CC(=CC3=C2)O",
"C1=CC(=NC(=C1)C(=O)O)COCC2=CN=CC=C2",
"C1C(O1)CN2C(=NOC2=O)C=CC3=CC=CC=C3",
"C1CC2C(=NN(C2=O)C3=CC=C... | [
0.13834044337272644,
0.13817551732063293,
0.13796404004096985,
0.13730256259441376,
0.1369694024324417,
0.1365816295146942,
0.13544237613677979,
0.1353769302368164,
0.13529731333255768,
0.13499876856803894,
0.13499216735363007,
0.13487260043621063,
0.1346909999847412,
0.13468478620052338,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,137 | test | Cc1cc(C(=O)NCC(=O)O)nc2ccccc12 | [M+H]+ | null | null | 245.09207 | 20 | null | null | 23 | 6,772 | 0.084236 | C1CC(=O)NC(=O)C1N2C=C3C=CC(=CC3=C2)O | 0.094295 | [
"C1CC(=O)NC(=O)C1N2C=C3C=CC(=CC3=C2)O",
"C1CC2=C(C1)NN(C2=O)C3=CC=C(C=C3)C(=O)O",
"COC1=C(C=C2C(=C1)CC3=C2NC(=O)N=C3)OC",
"COC1=C(C=C2C(=C1)CC3C2=CC(=O)N=N3)OC",
"C1CC(=O)NC(=O)C1C2=COC3=C2C=CC(=C3)N",
"COC1=C2C(=CC(=C1)C(=O)O)C=C(N=N2)C3CC3",
"C1C(NC(=O)C=C2C=CC=C3C2C1=CN3)C(=O)O",
"C1=CC(=CN=C1)NC(=... | [
0.09429465234279633,
0.09105011820793152,
0.08914396166801453,
0.0890188068151474,
0.08832342177629471,
0.08797181397676468,
0.08692556619644165,
0.08688133955001831,
0.08684228360652924,
0.08682391792535782,
0.08673340827226639,
0.08630432188510895,
0.08576985448598862,
0.0853042304515838... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,138 | test | Cc1cc(C(=O)NCC(=O)O)nc2ccccc12 | [M+H]+ | null | null | 245.09207 | 60 | null | null | 2,912 | 6,772 | 0.09415 | CC(=NNC(=O)OC1=CC=CC=C1)C2=CC=CO2 | 0.137935 | [
"CC(=NNC(=O)OC1=CC=CC=C1)C2=CC=CO2",
"CC1=CC(=O)C(=NN1C2=CC=CC=C2)C(=O)OC",
"CC1=CC(=NN(C1=O)C2=CC=CC=C2)C(=O)OC",
"COC1=CC=CC=C1C(=O)NN=CC2=CC=CO2",
"COC1=CC(=NC=C1)NC(=O)OC2=CC=CC=C2",
"CC(=CC1=CC=CO1)C=NNC(=O)C2=CC=CO2",
"C1CN2C(=C(C(=N2)C(=O)O)C3=CC=CC=C3)OC1",
"C1CN(C2=C1C=CC(=C2)C(=O)O)CC3=CC=NO... | [
0.13793466985225677,
0.13640253245830536,
0.13576820492744446,
0.13280397653579712,
0.1323627084493637,
0.13165538012981415,
0.13037270307540894,
0.1302192509174347,
0.12986475229263306,
0.1295212209224701,
0.1292073130607605,
0.12901964783668518,
0.1287597417831421,
0.12875202298164368,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,139 | test | Cc1cc(C(=O)NCC(=O)O)nc2ccccc12 | [M+H]+ | null | null | 245.09207 | 30 | null | null | 1,384 | 6,772 | 0.113681 | C1CN(C2=C1C=CC(=C2)C(=O)O)CC3=CC=NO3 | 0.13669 | [
"C1CN(C2=C1C=CC(=C2)C(=O)O)CC3=CC=NO3",
"COC1=NC(=NC(=C1)C(=O)OC)C2=CC=CC=C2",
"C1C(C2=CC=CC=C2O1)CN3C=CC(=N3)C(=O)O",
"C1CC2=C(C=CC(=C2)C3=NNC(=C3)C(=O)O)OC1",
"C1CC(=O)NC(=O)C1N2C=C3C=CC(=CC3=C2)O",
"C1=CC(=NC(=C1)C(=O)O)COCC2=CN=CC=C2",
"C1C(O1)CN2C(=NOC2=O)C=CC3=CC=CC=C3",
"CN1C(=CC(=N1)C(=O)O)C2=... | [
0.13669031858444214,
0.1366218626499176,
0.1363999843597412,
0.13563132286071777,
0.13537883758544922,
0.13530980050563812,
0.1339186728000641,
0.13375672698020935,
0.1337369978427887,
0.13363683223724365,
0.13343212008476257,
0.13329043984413147,
0.133170485496521,
0.1330898553133011,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,140 | test | Cc1cc(C(=O)NCC(=O)O)nc2ccccc12 | [M+H]+ | null | null | 245.09207 | 20 | null | null | 17 | 6,772 | 0.083433 | C1CC(=O)NC(=O)C1N2C=C3C=CC(=CC3=C2)O | 0.092989 | [
"C1CC(=O)NC(=O)C1N2C=C3C=CC(=CC3=C2)O",
"C1CC2=C(C1)NN(C2=O)C3=CC=C(C=C3)C(=O)O",
"COC1=C(C=C2C(=C1)CC3=C2NC(=O)N=C3)OC",
"COC1=C(C=C2C(=C1)CC3C2=CC(=O)N=N3)OC",
"C1CC(=O)NC(=O)C1C2=COC3=C2C=CC(=C3)N",
"COC1=C2C(=CC(=C1)C(=O)O)C=C(N=N2)C3CC3",
"C1OC2=C(O1)C=C(C=C2)CCC(=O)N3C=CN=C3",
"C1=CC(=CN=C1)NC(=... | [
0.09298864006996155,
0.08979083597660065,
0.08758049458265305,
0.08747789263725281,
0.08656620234251022,
0.08653925359249115,
0.0858553871512413,
0.08540530502796173,
0.08536624908447266,
0.08508788049221039,
0.0850195363163948,
0.08495387434959412,
0.08426989614963531,
0.08396582305431366... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,141 | test | O=C(Cn1cnnn1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CS[C@H]12 | [M+H]+ | null | null | 441.02164 | 20 | null | null | 1 | 5 | 0.153456 | O=C(Cn1cnnn1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CS[C@H]12 | 0.153456 | [
"O=C(Cn1cnnn1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CS[C@H]12",
"C1=C(C(N2C(S1)C(C2=O)NC(=O)CN3C=NN=N3)C(=O)O)CSC4=NN=CS4",
"C1C(=C(N2C(S1)C(C2=O)NC(=O)CN3C=NN=N3)C(=O)O)CSC4=NN=CS4",
"CC1=NN=C(S1)SC2=C(N3C(C(C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)O",
"CC(=O)NC1(C(=C(N2C(S1)C(C2=O)N3C=NN=N3)C(=O)O)SC4=NN=CS4)C"
] | [
0.15345600247383118,
0.15042643249034882,
0.1388147920370102,
0.12905043363571167,
0.1272382140159607
] | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,142 | test | O=C(Cn1cnnn1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CS[C@H]12 | [M+H]+ | null | null | 441.02164 | 20 | null | null | 2 | 5 | 0.161319 | C1=C(C(N2C(S1)C(C2=O)NC(=O)CN3C=NN=N3)C(=O)O)CSC4=NN=CS4 | 0.162154 | [
"C1=C(C(N2C(S1)C(C2=O)NC(=O)CN3C=NN=N3)C(=O)O)CSC4=NN=CS4",
"O=C(Cn1cnnn1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CS[C@H]12",
"C1C(=C(N2C(S1)C(C2=O)NC(=O)CN3C=NN=N3)C(=O)O)CSC4=NN=CS4",
"CC(=O)NC1(C(=C(N2C(S1)C(C2=O)N3C=NN=N3)C(=O)O)SC4=NN=CS4)C",
"CC1=NN=C(S1)SC2=C(N3C(C(C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)O"
] | [
0.16215384006500244,
0.16131947934627533,
0.1515006273984909,
0.14258164167404175,
0.13967451453208923
] | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,143 | test | O=C(Cn1cnnn1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CS[C@H]12 | [M+H]+ | null | null | 441.02164 | 60 | null | null | 1 | 5 | 0.064546 | O=C(Cn1cnnn1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CS[C@H]12 | 0.064546 | [
"O=C(Cn1cnnn1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CS[C@H]12",
"C1C(=C(N2C(S1)C(C2=O)NC(=O)CN3C=NN=N3)C(=O)O)CSC4=NN=CS4",
"C1=C(C(N2C(S1)C(C2=O)NC(=O)CN3C=NN=N3)C(=O)O)CSC4=NN=CS4",
"CC(=O)NC1(C(=C(N2C(S1)C(C2=O)N3C=NN=N3)C(=O)O)SC4=NN=CS4)C",
"CC1=NN=C(S1)SC2=C(N3C(C(C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)O"
] | [
0.06454631686210632,
0.032809190452098846,
0.02918008714914322,
0.01337677426636219,
-0.0030611762776970863
] | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,144 | test | O=C(Cn1cnnn1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CS[C@H]12 | [M+H]+ | null | null | 441.02164 | 15 | null | null | 1 | 5 | 0.123246 | O=C(Cn1cnnn1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CS[C@H]12 | 0.123246 | [
"O=C(Cn1cnnn1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CS[C@H]12",
"C1=C(C(N2C(S1)C(C2=O)NC(=O)CN3C=NN=N3)C(=O)O)CSC4=NN=CS4",
"C1C(=C(N2C(S1)C(C2=O)NC(=O)CN3C=NN=N3)C(=O)O)CSC4=NN=CS4",
"CC1=NN=C(S1)SC2=C(N3C(C(C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)O",
"CC(=O)NC1(C(=C(N2C(S1)C(C2=O)N3C=NN=N3)C(=O)O)SC4=NN=CS4)C"
] | [
0.12324617803096771,
0.10983370989561081,
0.09480707347393036,
0.09284210950136185,
0.08034073561429977
] | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,145 | test | O=C(Cn1cnnn1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CS[C@H]12 | [M+H]+ | null | null | 441.02164 | 20 | null | null | 1 | 5 | 0.145947 | O=C(Cn1cnnn1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CS[C@H]12 | 0.145947 | [
"O=C(Cn1cnnn1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CS[C@H]12",
"C1=C(C(N2C(S1)C(C2=O)NC(=O)CN3C=NN=N3)C(=O)O)CSC4=NN=CS4",
"C1C(=C(N2C(S1)C(C2=O)NC(=O)CN3C=NN=N3)C(=O)O)CSC4=NN=CS4",
"CC1=NN=C(S1)SC2=C(N3C(C(C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)O",
"CC(=O)NC1(C(=C(N2C(S1)C(C2=O)N3C=NN=N3)C(=O)O)SC4=NN=CS4)C"
] | [
0.14594732224941254,
0.13806219398975372,
0.12659141421318054,
0.11674841493368149,
0.11365491151809692
] | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,146 | test | CC(=O)N(Cc1c(Br)ccc(F)c1)c1cn(C)nc1 | [M+H]+ | null | null | 326.02988 | 20 | null | null | 6 | 1,218 | 0.072197 | CCN1C(=C(C(=N1)C)Br)CC(=O)C2=C(C=NC=C2)F | 0.085713 | [
"CCN1C(=C(C(=N1)C)Br)CC(=O)C2=C(C=NC=C2)F",
"CN1C(=O)C(=C(C=N1)NCCC2=CC=C(C=C2)F)Br",
"CCN1C(=O)C(=C(C=N1)NCC2=CC=C(C=C2)F)Br",
"C1CC1N(CCC#N)C(=O)C2=CC(=C(C=C2Br)F)N",
"CCN1C(=C(C(=N1)C)Br)CC(=O)C2=C(C=CC=N2)F",
"CC(=O)N(Cc1c(Br)ccc(F)c1)c1cn(C)nc1",
"CCN1C=C(C(=N1)CNC(=O)C2=CC=C(C=C2)F)Br",
"CC(C)CN... | [
0.0857134535908699,
0.08155399560928345,
0.07871370762586594,
0.07708057761192322,
0.0766371414065361,
0.0721973180770874,
0.07090198993682861,
0.07009286433458328,
0.06989721953868866,
0.06900075078010559,
0.06688588112592697,
0.0667494386434555,
0.06478828191757202,
0.06457218527793884,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
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