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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
502,747 | test | COC(=O)c1sccc1NC(=O)CSc1nnnn1C | [M+H]+ | null | null | 314.03761 | 30 | null | null | 2 | 148 | 0.105105 | CN1C(=NC(=O)C(=O)N1)SCC2=C(SC=C2)C(=O)NN | 0.105747 | [
"CN1C(=NC(=O)C(=O)N1)SCC2=C(SC=C2)C(=O)NN",
"COC(=O)c1sccc1NC(=O)CSc1nnnn1C",
"CN1C(=NC(=O)C(=O)N1)SCC2=CC=C(S2)C(=O)NN",
"C1=CN(C(=S)NC1=O)CNOCC2=CNC(=S)NC2=O",
"CC1C(=O)N=C(S1)NC(=O)CSC2=NC(=O)CC(=N2)N",
"C1=CSC(=C1)CN2C(=NN=N2)SCC(=O)NCC(=O)O",
"CC1=NN=C(S1)SCC(=O)C2=C(N(C(=O)NC2=O)C)N",
"CC1=NN=C(... | [
0.10574717819690704,
0.10510514676570892,
0.08550375699996948,
0.08361660689115524,
0.08086024969816208,
0.07812592387199402,
0.0767301470041275,
0.07294508069753647,
0.07282398641109467,
0.07061738520860672,
0.07053352147340775,
0.0702010840177536,
0.06737962365150452,
0.0662722960114479,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,748 | test | COC(=O)c1sccc1NC(=O)CSc1nnnn1C | [M+H]+ | null | null | 314.03761 | 20 | null | null | 1 | 148 | 0.106123 | COC(=O)c1sccc1NC(=O)CSc1nnnn1C | 0.106123 | [
"COC(=O)c1sccc1NC(=O)CSc1nnnn1C",
"CN1C(=NC(=O)C(=O)N1)SCC2=C(SC=C2)C(=O)NN",
"CN1C(=NC(=O)C(=O)N1)SCC2=CC=C(S2)C(=O)NN",
"C1=CN(C(=S)NC1=O)CNOCC2=CNC(=S)NC2=O",
"CC1C(=O)N=C(S1)NC(=O)CSC2=NC(=O)CC(=N2)N",
"C1=CSC(=C1)CN2C(=NN=N2)SCC(=O)NCC(=O)O",
"CC1=NN=C(S1)SCC(=O)C2=C(N(C(=O)NC2=O)C)N",
"CC1=NN=C(... | [
0.10612289607524872,
0.10542334616184235,
0.08635695278644562,
0.08512454479932785,
0.08142712712287903,
0.07758120447397232,
0.07662636786699295,
0.0761851817369461,
0.07511411607265472,
0.07075183838605881,
0.0707220733165741,
0.06902777403593063,
0.06807845830917358,
0.06702306866645813... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,749 | test | COC(=O)c1sccc1NC(=O)CSc1nnnn1C | [M+H]+ | null | null | 314.03761 | 20 | null | null | 1 | 148 | 0.106111 | COC(=O)c1sccc1NC(=O)CSc1nnnn1C | 0.106111 | [
"COC(=O)c1sccc1NC(=O)CSc1nnnn1C",
"CN1C(=NC(=O)C(=O)N1)SCC2=C(SC=C2)C(=O)NN",
"CN1C(=NC(=O)C(=O)N1)SCC2=CC=C(S2)C(=O)NN",
"C1=CN(C(=S)NC1=O)CNOCC2=CNC(=S)NC2=O",
"CC1C(=O)N=C(S1)NC(=O)CSC2=NC(=O)CC(=N2)N",
"C1=CSC(=C1)CN2C(=NN=N2)SCC(=O)NCC(=O)O",
"CC1=NN=C(S1)SCC(=O)C2=C(N(C(=O)NC2=O)C)N",
"CC1=NN=C(... | [
0.10611116886138916,
0.10537220537662506,
0.0863252729177475,
0.08513323217630386,
0.08138608187437057,
0.077519990503788,
0.07657121866941452,
0.0761730745434761,
0.07509559392929077,
0.07069385796785355,
0.07067812979221344,
0.06900893151760101,
0.0680520310997963,
0.06700719892978668,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,750 | test | Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 | [M-H]- | null | null | 359.99491 | 20 | null | null | 1 | 21 | 0.105065 | Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 | 0.105065 | [
"Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1",
"C1CN(CCC1C(=O)O)C(=O)CN2C(=NC(=N2)[N+](=O)[O-])Br",
"C1=NC2(C(=O)NC(=N)N=C2N1C3C(C(C(O3)CO)O)O)Br",
"C1=NC2=C(C(=N)N1O)N=C(N2C3C(C(C(O3)CO)O)O)Br",
"C1=NC(=N)C2=NC(N(C2=N1)C3C(C(C(O3)CO)O)O)(O)Br",
"C(C1C(C(C(O1)N2C(=C3C(=N2)C(=NNC3=O)N)Br)O... | [
0.1050654798746109,
0.10146279633045197,
0.07306239008903503,
0.07244974374771118,
0.066580630838871,
0.06391671299934387,
0.06322028487920761,
0.06215427815914154,
0.05987924337387085,
0.05815521255135536,
0.05639941990375519,
0.05329635739326477,
0.052854690700769424,
0.05233370140194893... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,751 | test | Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 | [M-H]- | null | null | 359.99491 | 20 | null | null | 1 | 21 | 0.114668 | Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 | 0.114668 | [
"Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1",
"C1CN(CCC1C(=O)O)C(=O)CN2C(=NC(=N2)[N+](=O)[O-])Br",
"C1=NC2(C(=O)NC(=N)N=C2N1C3C(C(C(O3)CO)O)O)Br",
"CC1(C2N(C3CC(C(O3)C(O2)O)N=[N+]=[N-])C(=O)NC1=O)Br",
"C1=NC2=C(C(=N)N1O)N=C(N2C3C(C(C(O3)CO)O)O)Br",
"C(C1C(C(C(O1)N2C3=NC(=N)NC(=O)C3N=C2Br... | [
0.11466839909553528,
0.09473470598459244,
0.08533021062612534,
0.08244454115629196,
0.0806051716208458,
0.07680042088031769,
0.07645238190889359,
0.07013826072216034,
0.06843303889036179,
0.06843298673629761,
0.06634962558746338,
0.06221764534711838,
0.06127835810184479,
0.0609689131379127... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,752 | test | Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 | [M-H]- | null | null | 359.99491 | 60 | null | null | 1 | 21 | 0.110834 | Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 | 0.110834 | [
"Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1",
"C1CN(CCC1C(=O)O)C(=O)CN2C(=NC(=N2)[N+](=O)[O-])Br",
"C1=NC2(C(=O)NC(=N)N=C2N1C3C(C(C(O3)CO)O)O)Br",
"C1=NC2=C(C(=N)N1O)N=C(N2C3C(C(C(O3)CO)O)O)Br",
"C1=NC(=N)C2=NC(N(C2=N1)C3C(C(C(O3)CO)O)O)(O)Br",
"CC1(C2N(C3CC(C(O3)C(O2)O)N=[N+]=[N-])C(=O)... | [
0.11083430051803589,
0.1018463522195816,
0.07910893112421036,
0.07779198884963989,
0.07226688414812088,
0.07135100662708282,
0.06892585009336472,
0.06697011739015579,
0.0648636594414711,
0.06333540380001068,
0.06024019420146942,
0.05898630991578102,
0.057639867067337036,
0.0572527684271335... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,753 | test | Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 | [M-H]- | null | null | 359.99491 | 30 | null | null | 1 | 21 | 0.104522 | Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 | 0.104522 | [
"Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1",
"C1CN(CCC1C(=O)O)C(=O)CN2C(=NC(=N2)[N+](=O)[O-])Br",
"C1=NC2(C(=O)NC(=N)N=C2N1C3C(C(C(O3)CO)O)O)Br",
"CC1(C2N(C3CC(C(O3)C(O2)O)N=[N+]=[N-])C(=O)NC1=O)Br",
"C1=NC2=C(C(=N)N1O)N=C(N2C3C(C(C(O3)CO)O)O)Br",
"C1=NC(=N)C2=NC(N(C2=N1)C3C(C(C(O3)CO)O... | [
0.10452226549386978,
0.08767987787723541,
0.07426910102367401,
0.07341393828392029,
0.07010553777217865,
0.06599663197994232,
0.06570187211036682,
0.059989746659994125,
0.05928899347782135,
0.057401370257139206,
0.05554868280887604,
0.05115590989589691,
0.051012229174375534,
0.048980981111... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,754 | test | Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 | [M-H]- | null | null | 359.99491 | 20 | null | null | 1 | 21 | 0.108341 | Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 | 0.108341 | [
"Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1",
"CC1(C2N(C3CC(C(O3)C(O2)O)N=[N+]=[N-])C(=O)NC1=O)Br",
"C1CN(CCC1C(=O)O)C(=O)CN2C(=NC(=N2)[N+](=O)[O-])Br",
"C1=NC2(C(=O)NC(=N)N=C2N1C3C(C(C(O3)CO)O)O)Br",
"C(C1C(C(C(O1)N2C3=NC(=N)NC(=O)C3N=C2Br)O)O)O",
"C1=NC2=C(C(=N)N1O)N=C(N2C3C(C(C(O3)CO)... | [
0.10834113508462906,
0.08385725319385529,
0.08377616852521896,
0.08035419881343842,
0.07310057431459427,
0.07283777743577957,
0.07013280689716339,
0.06574419140815735,
0.06304177641868591,
0.06261755526065826,
0.06254071742296219,
0.05876413732767105,
0.05529680475592613,
0.051716588437557... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,755 | test | Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 | [M+H]+ | null | null | 362.00946 | 20 | null | null | 1 | 21 | 0.124746 | Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 | 0.124746 | [
"Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1",
"C1CN(CCC1C(=O)O)C(=O)CN2C(=NC(=N2)[N+](=O)[O-])Br",
"C1=NC2(C(=O)NC(=N)N=C2N1C3C(C(C(O3)CO)O)O)Br",
"CC1(C2N(C3CC(C(O3)C(O2)O)N=[N+]=[N-])C(=O)NC1=O)Br",
"C1=NC2=C(C(=N)N1O)N=C(N2C3C(C(C(O3)CO)O)O)Br",
"C(C1C(C(C(O1)N2C3=NC(=N)NC(=O)C3N=C2Br... | [
0.12474587559700012,
0.10227179527282715,
0.09610773622989655,
0.09144728630781174,
0.08988007158041,
0.08706093579530716,
0.08640842884778976,
0.08001323789358139,
0.07904310524463654,
0.07847188413143158,
0.07564026117324829,
0.07274864614009857,
0.07256370782852173,
0.07086478173732758,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,756 | test | Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 | [M+H]+ | null | null | 362.00946 | 20 | null | null | 1 | 21 | 0.120647 | Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 | 0.120647 | [
"Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1",
"C1CN(CCC1C(=O)O)C(=O)CN2C(=NC(=N2)[N+](=O)[O-])Br",
"CC1(C2N(C3CC(C(O3)C(O2)O)N=[N+]=[N-])C(=O)NC1=O)Br",
"C1=NC2(C(=O)NC(=N)N=C2N1C3C(C(C(O3)CO)O)O)Br",
"C1=NC2=C(C(=N)N1O)N=C(N2C3C(C(C(O3)CO)O)O)Br",
"C(C1C(C(C(O1)N2C3=NC(=N)NC(=O)C3N=C2Br... | [
0.12064726650714874,
0.0957261323928833,
0.09263036400079727,
0.09241443872451782,
0.08512112498283386,
0.08419154584407806,
0.08233578503131866,
0.07689153403043747,
0.07516701519489288,
0.07484135776758194,
0.07264041900634766,
0.06961160153150558,
0.06729643046855927,
0.0649277046322822... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,757 | test | Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 | [M+H]+ | null | null | 362.00946 | 60 | null | null | 1 | 21 | 0.120566 | Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 | 0.120566 | [
"Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1",
"C1CN(CCC1C(=O)O)C(=O)CN2C(=NC(=N2)[N+](=O)[O-])Br",
"C1=NC2(C(=O)NC(=N)N=C2N1C3C(C(C(O3)CO)O)O)Br",
"CC1(C2N(C3CC(C(O3)C(O2)O)N=[N+]=[N-])C(=O)NC1=O)Br",
"C1=NC2=C(C(=N)N1O)N=C(N2C3C(C(C(O3)CO)O)O)Br",
"C(C1C(C(C(O1)N2C3=NC(=N)NC(=O)C3N=C2Br... | [
0.12056563049554825,
0.09763657301664352,
0.09140919148921967,
0.09075479954481125,
0.08539588004350662,
0.08272771537303925,
0.08209925889968872,
0.07596232742071152,
0.07492959499359131,
0.0741937905550003,
0.07121646404266357,
0.06805094331502914,
0.06722629070281982,
0.0649283751845359... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,758 | test | Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 | [M+H]+ | null | null | 362.00946 | 30 | null | null | 1 | 21 | 0.108658 | Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 | 0.108658 | [
"Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1",
"C1CN(CCC1C(=O)O)C(=O)CN2C(=NC(=N2)[N+](=O)[O-])Br",
"CC1(C2N(C3CC(C(O3)C(O2)O)N=[N+]=[N-])C(=O)NC1=O)Br",
"C1=NC2(C(=O)NC(=N)N=C2N1C3C(C(C(O3)CO)O)O)Br",
"C1=NC2=C(C(=N)N1O)N=C(N2C3C(C(C(O3)CO)O)O)Br",
"C(C1C(C(C(O1)N2C3=NC(=N)NC(=O)C3N=C2Br... | [
0.10865791887044907,
0.09146564453840256,
0.0802597850561142,
0.07923530787229538,
0.07279454916715622,
0.07058204710483551,
0.06986036896705627,
0.06643509119749069,
0.0655883327126503,
0.062197618186473846,
0.05960385501384735,
0.05584624409675598,
0.055449165403842926,
0.051835320889949... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,759 | test | Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 | [M+H]+ | null | null | 362.00946 | 20 | null | null | 1 | 21 | 0.107967 | Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 | 0.107967 | [
"Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1",
"C1CN(CCC1C(=O)O)C(=O)CN2C(=NC(=N2)[N+](=O)[O-])Br",
"CC1(C2N(C3CC(C(O3)C(O2)O)N=[N+]=[N-])C(=O)NC1=O)Br",
"C1=NC2(C(=O)NC(=N)N=C2N1C3C(C(C(O3)CO)O)O)Br",
"C1=NC2=C(C(=N)N1O)N=C(N2C3C(C(C(O3)CO)O)O)Br",
"C(C1C(C(C(O1)N2C3=NC(=N)NC(=O)C3N=C2Br... | [
0.10796744376420975,
0.09089767932891846,
0.0798092633485794,
0.07858707755804062,
0.07214447110891342,
0.07000678032636642,
0.06920689344406128,
0.06579997390508652,
0.06502656638622284,
0.06157626211643219,
0.05909077450633049,
0.05526063218712807,
0.0547834075987339,
0.05113811045885086... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,760 | test | O=S(=O)(Nc1cc(O)c(Cl)cc1Cl)N1CCOCC1 | [M-H]- | null | null | 324.98221 | 20 | null | null | 5 | 148 | 0.120919 | CS(=O)(=O)CC1(CC1)CN2C(=O)C(=C(C(=O)N2)Cl)Cl | 0.139406 | [
"CS(=O)(=O)CC1(CC1)CN2C(=O)C(=C(C(=O)N2)Cl)Cl",
"C1COCCN1S(=O)(=O)NC2=CC(=C(C=C2Cl)Cl)O",
"CNS(=O)(=O)NCC1COC2=CC(=C(C=C2O1)Cl)Cl",
"C1CC(CC1C#N)S(=O)(=O)Cl.C1CC(=O)N(C1=O)Cl",
"O=S(=O)(Nc1cc(O)c(Cl)cc1Cl)N1CCOCC1",
"C1C(CO1)S(=O)(=O)NCCOC2=C(C=C(C=N2)Cl)Cl",
"C1COCCN1S(=O)(=O)NC2=CC(=C(C(=C2)Cl)O)Cl",
... | [
0.13940586149692535,
0.13240748643875122,
0.12338113784790039,
0.12259188294410706,
0.12091909348964691,
0.12026632577180862,
0.10689375549554825,
0.10492543876171112,
0.10148890316486359,
0.09981419891119003,
0.09758972376585007,
0.09518039226531982,
0.09367677569389343,
0.088999219238758... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,761 | test | O=S(=O)(Nc1cc(O)c(Cl)cc1Cl)N1CCOCC1 | [M-H]- | null | null | 324.98221 | 20 | null | null | 2 | 148 | 0.115654 | CS(=O)(=O)CC1(CC1)CN2C(=O)C(=C(C(=O)N2)Cl)Cl | 0.125238 | [
"CS(=O)(=O)CC1(CC1)CN2C(=O)C(=C(C(=O)N2)Cl)Cl",
"O=S(=O)(Nc1cc(O)c(Cl)cc1Cl)N1CCOCC1",
"C1COCCN1S(=O)(=O)NC2=CC(=C(C=C2Cl)Cl)O",
"C1C(CO1)S(=O)(=O)NCCOC2=C(C=C(C=N2)Cl)Cl",
"CNS(=O)(=O)NCC1COC2=CC(=C(C=C2O1)Cl)Cl",
"C1CC(CC1C#N)S(=O)(=O)Cl.C1CC(=O)N(C1=O)Cl",
"CCOC(=O)CN1C(=C(C(=N1)C2CC2)S(=O)(=O)Cl)Cl"... | [
0.12523847818374634,
0.11565406620502472,
0.11350409686565399,
0.10724800825119019,
0.10541249811649323,
0.10188434273004532,
0.09316898137331009,
0.08595297485589981,
0.08541674166917801,
0.08086690306663513,
0.08036230504512787,
0.077858105301857,
0.07526636123657227,
0.07379280030727386... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,762 | test | O=S(=O)(Nc1cc(O)c(Cl)cc1Cl)N1CCOCC1 | [M-H]- | null | null | 324.98221 | 60 | null | null | 3 | 148 | 0.118332 | CS(=O)(=O)CC1(CC1)CN2C(=O)C(=C(C(=O)N2)Cl)Cl | 0.136877 | [
"CS(=O)(=O)CC1(CC1)CN2C(=O)C(=C(C(=O)N2)Cl)Cl",
"C1COCCN1S(=O)(=O)NC2=CC(=C(C=C2Cl)Cl)O",
"O=S(=O)(Nc1cc(O)c(Cl)cc1Cl)N1CCOCC1",
"C1CC(CC1C#N)S(=O)(=O)Cl.C1CC(=O)N(C1=O)Cl",
"CNS(=O)(=O)NCC1COC2=CC(=C(C=C2O1)Cl)Cl",
"C1C(CO1)S(=O)(=O)NCCOC2=C(C=C(C=N2)Cl)Cl",
"C1COCCN1S(=O)(=O)NC2=CC(=C(C(=C2)Cl)O)Cl",
... | [
0.13687700033187866,
0.12493547797203064,
0.11833221465349197,
0.11711302399635315,
0.11488400399684906,
0.11264683306217194,
0.09945186972618103,
0.0994257852435112,
0.09313526004552841,
0.09310886263847351,
0.0890723392367363,
0.08708319813013077,
0.08655624836683273,
0.08386562019586563... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,763 | test | O=S(=O)(Nc1cc(O)c(Cl)cc1Cl)N1CCOCC1 | [M-H]- | null | null | 324.98221 | 20 | null | null | 2 | 148 | 0.111295 | CS(=O)(=O)CC1(CC1)CN2C(=O)C(=C(C(=O)N2)Cl)Cl | 0.112236 | [
"CS(=O)(=O)CC1(CC1)CN2C(=O)C(=C(C(=O)N2)Cl)Cl",
"O=S(=O)(Nc1cc(O)c(Cl)cc1Cl)N1CCOCC1",
"C1COCCN1S(=O)(=O)NC2=CC(=C(C=C2Cl)Cl)O",
"C1C(CO1)S(=O)(=O)NCCOC2=C(C=C(C=N2)Cl)Cl",
"CNS(=O)(=O)NCC1COC2=CC(=C(C=C2O1)Cl)Cl",
"CCOC(=O)CN1C(=C(C(=N1)C2CC2)S(=O)(=O)Cl)Cl",
"C1CCC(C1)C2=NN(C(=C2S(=O)(=O)Cl)Cl)CC(=O)O... | [
0.11223594099283218,
0.11129538714885712,
0.09694111347198486,
0.09522572159767151,
0.09348871558904648,
0.08515512198209763,
0.08050473034381866,
0.08039271831512451,
0.0698571726679802,
0.06905604898929596,
0.06861387938261032,
0.06524738669395447,
0.06523293256759644,
0.0648753494024276... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,764 | test | O=S(=O)(Nc1cc(O)c(Cl)cc1Cl)N1CCOCC1 | [M-H]- | null | null | 324.98221 | 45 | null | null | 3 | 148 | 0.113906 | CS(=O)(=O)CC1(CC1)CN2C(=O)C(=C(C(=O)N2)Cl)Cl | 0.130046 | [
"CS(=O)(=O)CC1(CC1)CN2C(=O)C(=C(C(=O)N2)Cl)Cl",
"C1COCCN1S(=O)(=O)NC2=CC(=C(C=C2Cl)Cl)O",
"O=S(=O)(Nc1cc(O)c(Cl)cc1Cl)N1CCOCC1",
"C1CC(CC1C#N)S(=O)(=O)Cl.C1CC(=O)N(C1=O)Cl",
"C1C(CO1)S(=O)(=O)NCCOC2=C(C=C(C=N2)Cl)Cl",
"CNS(=O)(=O)NCC1COC2=CC(=C(C=C2O1)Cl)Cl",
"CCOC(=O)CN1C(=C(C(=N1)C2CC2)S(=O)(=O)Cl)Cl"... | [
0.13004644215106964,
0.11830312758684158,
0.11390602588653564,
0.11243227124214172,
0.10954713821411133,
0.10656729340553284,
0.09322632104158401,
0.0903167799115181,
0.08328992873430252,
0.08306855708360672,
0.08296041190624237,
0.08107274770736694,
0.08044810593128204,
0.0782625451683998... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,765 | test | O=S(=O)(Nc1cc(O)c(Cl)cc1Cl)N1CCOCC1 | [M-H]- | null | null | 324.98221 | 60 | null | null | 3 | 148 | 0.118086 | CS(=O)(=O)CC1(CC1)CN2C(=O)C(=C(C(=O)N2)Cl)Cl | 0.136753 | [
"CS(=O)(=O)CC1(CC1)CN2C(=O)C(=C(C(=O)N2)Cl)Cl",
"C1COCCN1S(=O)(=O)NC2=CC(=C(C=C2Cl)Cl)O",
"O=S(=O)(Nc1cc(O)c(Cl)cc1Cl)N1CCOCC1",
"C1CC(CC1C#N)S(=O)(=O)Cl.C1CC(=O)N(C1=O)Cl",
"CNS(=O)(=O)NCC1COC2=CC(=C(C=C2O1)Cl)Cl",
"C1C(CO1)S(=O)(=O)NCCOC2=C(C=C(C=N2)Cl)Cl",
"CCOC(=O)CN1C(=C(C(=N1)C2CC2)S(=O)(=O)Cl)Cl"... | [
0.13675305247306824,
0.12441068887710571,
0.1180855929851532,
0.11667260527610779,
0.11445838958024979,
0.11213158071041107,
0.09914885461330414,
0.09910036623477936,
0.09300551563501358,
0.09286930412054062,
0.08868672698736191,
0.08656176924705505,
0.08631814271211624,
0.0837340429425239... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,766 | test | O=S(=O)(Nc1cc(O)c(Cl)cc1Cl)N1CCOCC1 | [M-H]- | null | null | 324.98221 | 20 | null | null | 2 | 148 | 0.111274 | CS(=O)(=O)CC1(CC1)CN2C(=O)C(=C(C(=O)N2)Cl)Cl | 0.112202 | [
"CS(=O)(=O)CC1(CC1)CN2C(=O)C(=C(C(=O)N2)Cl)Cl",
"O=S(=O)(Nc1cc(O)c(Cl)cc1Cl)N1CCOCC1",
"C1COCCN1S(=O)(=O)NC2=CC(=C(C=C2Cl)Cl)O",
"C1C(CO1)S(=O)(=O)NCCOC2=C(C=C(C=N2)Cl)Cl",
"CNS(=O)(=O)NCC1COC2=CC(=C(C=C2O1)Cl)Cl",
"CCOC(=O)CN1C(=C(C(=N1)C2CC2)S(=O)(=O)Cl)Cl",
"C1CCC(C1)C2=NN(C(=C2S(=O)(=O)Cl)Cl)CC(=O)O... | [
0.11220216006040573,
0.11127428710460663,
0.0968426838517189,
0.09514360129833221,
0.09341263771057129,
0.08510985970497131,
0.08043649047613144,
0.08029443025588989,
0.0697745606303215,
0.06901012361049652,
0.06855135411024094,
0.06516768783330917,
0.06515353918075562,
0.06479828804731369... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,767 | test | O=S(=O)(Nc1cc(O)c(Cl)cc1Cl)N1CCOCC1 | [M-H]- | null | null | 324.98221 | 45 | null | null | 3 | 148 | 0.113865 | CS(=O)(=O)CC1(CC1)CN2C(=O)C(=C(C(=O)N2)Cl)Cl | 0.129414 | [
"CS(=O)(=O)CC1(CC1)CN2C(=O)C(=C(C(=O)N2)Cl)Cl",
"C1COCCN1S(=O)(=O)NC2=CC(=C(C=C2Cl)Cl)O",
"O=S(=O)(Nc1cc(O)c(Cl)cc1Cl)N1CCOCC1",
"C1CC(CC1C#N)S(=O)(=O)Cl.C1CC(=O)N(C1=O)Cl",
"C1C(CO1)S(=O)(=O)NCCOC2=C(C=C(C=N2)Cl)Cl",
"CNS(=O)(=O)NCC1COC2=CC(=C(C=C2O1)Cl)Cl",
"CCOC(=O)CN1C(=C(C(=N1)C2CC2)S(=O)(=O)Cl)Cl"... | [
0.1294141411781311,
0.1165270209312439,
0.11386525630950928,
0.11007950454950333,
0.10793040692806244,
0.10527556389570236,
0.09241405129432678,
0.08871400356292725,
0.08229796588420868,
0.08213197439908981,
0.08209620416164398,
0.07891412824392319,
0.07876554131507874,
0.07642997056245804... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,768 | test | NC1CN(c2nc3ccccc3[nH]2)C1 | [M+H]+ | null | null | 189.11347 | 20 | null | null | 1,909 | 4,955 | 0.098308 | CN1C=CC(=N1)N(C)C2=CN=CC=C2 | 0.13572 | [
"CN1C=CC(=N1)N(C)C2=CN=CC=C2",
"C1CN2C=CN=C2C1NN3C=CC=C3",
"CC1=NN(C=C1)C2=CN=CC(=C2)NC",
"C1C(N2C(=NC3=CC=CC=C32)CN1)N",
"CN1C2=C(C=N1)C3=C(CC2)C=NN3C",
"CN1C(=CC=N1)N(C)C2=CN=CC=C2",
"CC1=NN(C=C1)CC2=NC=CC(=C2)N",
"C1CN(C1)C2=C(C=C3C=NNC3=C2)N",
"CC1=C(C=CC(=N1)NN2C=CC=C2)N",
"CC1=C(C(=NN1C)N)C2... | [
0.1357204169034958,
0.13335496187210083,
0.13220970332622528,
0.13111408054828644,
0.1295447051525116,
0.12954366207122803,
0.12943938374519348,
0.12908318638801575,
0.1288529932498932,
0.12870830297470093,
0.12851756811141968,
0.1284579187631607,
0.12836869060993195,
0.12827631831169128,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,769 | test | NC1CN(c2nc3ccccc3[nH]2)C1 | [M+H]+ | null | null | 189.11347 | 20 | null | null | 1,661 | 4,955 | 0.091203 | C1CN2C=CN=C2C1NN3C=CC=C3 | 0.12733 | [
"C1CN2C=CN=C2C1NN3C=CC=C3",
"CN1C=CC(=N1)N(C)C2=CN=CC=C2",
"CC1=NN(C=C1)C2=CN=CC(=C2)NC",
"C1C(N2C(=NC3=CC=CC=C32)CN1)N",
"CN1C(=CC=N1)N(C)C2=CN=CC=C2",
"CC1=NN(C=C1)CC2=NC=CC(=C2)N",
"C1CN(C1)C2=C(C=C3C=NNC3=C2)N",
"CC1=C(C=CC(=N1)NN2C=CC=C2)N",
"CN1C2=C(C=N1)C3=C(CC2)C=NN3C",
"CC1=CC(=CC(=C1)N)C... | [
0.12732979655265808,
0.12661518156528473,
0.12281561642885208,
0.1217581033706665,
0.1203322783112526,
0.11996431648731232,
0.11978013813495636,
0.11977773904800415,
0.11964936554431915,
0.11954774707555771,
0.11936943978071213,
0.1193651556968689,
0.11931858956813812,
0.11925683915615082,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,770 | test | NC1CN(c2nc3ccccc3[nH]2)C1 | [M+H]+ | null | null | 189.11347 | 60 | null | null | 156 | 4,955 | 0.141528 | CNC1=NC(=NN1C)C2=CC=CC=C2 | 0.159516 | [
"CNC1=NC(=NN1C)C2=CC=CC=C2",
"CNC1=CC(=NN1C)C2=CN=CC=C2",
"CNC1=CC(=NN1C)C2=CC=NC=C2",
"C1CN(C(=N1)N)N=CC2=CC=CC=C2",
"C1CC(=NC1)NN=CC2=CC=NC=C2",
"CNC1=NN(C=C1)CC2=CC=NC=C2",
"C1=CC(NC=C1)N=NC2C=CC=CN2",
"CNCC1=NN(C=C1)C2=CN=CC=C2",
"C1CN(N=C1)C(=NC2=CC=CC=C2)N",
"CC(=C)CN1C(=C(N=N1)C#N)C2CC2",
... | [
0.15951550006866455,
0.15893109142780304,
0.15827080607414246,
0.1555173695087433,
0.15307942032814026,
0.15281306207180023,
0.15269401669502258,
0.15255442261695862,
0.1512373387813568,
0.15078100562095642,
0.15044766664505005,
0.15043649077415466,
0.15037734806537628,
0.15018408000469208... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,771 | test | NC1CN(c2nc3ccccc3[nH]2)C1 | [M+H]+ | null | null | 189.11347 | 30 | null | null | 1,237 | 4,955 | 0.084664 | CN1C=CC(=N1)N(C)C2=CN=CC=C2 | 0.112588 | [
"CN1C=CC(=N1)N(C)C2=CN=CC=C2",
"C1=CC=C(C=C1)NN2C=C(C(=C2)N)N",
"CC1=C(C(=C(C=C1)N)C)N2C=NN=C2",
"CC1=C(C=CC(=N1)NN2C=CC=C2)N",
"CC1=NN(C=C1)C2=CN=CC(=C2)NC",
"CC(C1=NC=CN=C1)NN2C=CC=C2",
"C1CN2C=CN=C2C1NN3C=CC=C3",
"C1CCC2=C(C1)C(=NN3C2=NC=C3)N",
"CC(C1=CC(=CC=C1)N)N2C=NN=C2",
"CC1=NN(C=C1)CC2=NC... | [
0.11258808523416519,
0.1125589907169342,
0.11106182634830475,
0.1104496419429779,
0.11018450558185577,
0.11002472043037415,
0.10998374223709106,
0.10912005603313446,
0.10822205990552902,
0.10791800916194916,
0.10786318778991699,
0.10771133750677109,
0.10768251121044159,
0.1075081154704094,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,772 | test | NC1CN(c2nc3ccccc3[nH]2)C1 | [M+H]+ | null | null | 189.11347 | 20 | null | null | 907 | 4,955 | 0.048641 | C1CN2C=CN=C2C1NN3C=CC=C3 | 0.08415 | [
"C1CN2C=CN=C2C1NN3C=CC=C3",
"C1CN2C=NN=C2C3=CC(CC=C31)N",
"C1=CC=C(C=C1)NN2C=C(C(=C2)N)N",
"C1=CC(=C(C2=C(C=CC(=C21)N)N)N)N",
"C1CC2=C(CNN2)C3=NC=CC(=C31)N",
"C1CCC2=C(C1)C=NC3=NNC(=C23)N",
"CC1=C(C=CC(=N1)NN2C=CC=C2)N",
"C1CCC2=C(C1)C(=NN3C2=NC=C3)N",
"CN1C=CC(=N1)N(C)C2=CN=CC=C2",
"CC1=C(C(=C(C=... | [
0.08415042608976364,
0.08337652683258057,
0.07834535837173462,
0.07832928001880646,
0.07802461832761765,
0.07576097548007965,
0.07465918362140656,
0.07454574853181839,
0.07448287308216095,
0.07408623397350311,
0.07402004301548004,
0.07360051572322845,
0.0730343610048294,
0.0729418918490409... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,773 | test | NC1CN(c2nc3ccccc3[nH]2)C1 | [M+H]+ | null | null | 189.11347 | 60 | null | null | 155 | 4,955 | 0.141258 | CNC1=NC(=NN1C)C2=CC=CC=C2 | 0.159086 | [
"CNC1=NC(=NN1C)C2=CC=CC=C2",
"CNC1=CC(=NN1C)C2=CN=CC=C2",
"CNC1=CC(=NN1C)C2=CC=NC=C2",
"C1CN(C(=N1)N)N=CC2=CC=CC=C2",
"C1CC(=NC1)NN=CC2=CC=NC=C2",
"CNC1=NN(C=C1)CC2=CC=NC=C2",
"C1=CC(NC=C1)N=NC2C=CC=CN2",
"CNCC1=NN(C=C1)C2=CN=CC=C2",
"C1CN(N=C1)C(=NC2=CC=CC=C2)N",
"CC(=C)CN1C(=C(N=N1)C#N)C2CC2",
... | [
0.15908552706241608,
0.15848574042320251,
0.1578454077243805,
0.15509389340877533,
0.15265831351280212,
0.1524127721786499,
0.15231767296791077,
0.15212127566337585,
0.15089908242225647,
0.15052932500839233,
0.15008077025413513,
0.15000316500663757,
0.1500026136636734,
0.14977222681045532,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,774 | test | NC1CN(c2nc3ccccc3[nH]2)C1 | [M+H]+ | null | null | 189.11347 | 30 | null | null | 1,227 | 4,955 | 0.084624 | CN1C=CC(=N1)N(C)C2=CN=CC=C2 | 0.112391 | [
"CN1C=CC(=N1)N(C)C2=CN=CC=C2",
"C1=CC=C(C=C1)NN2C=C(C(=C2)N)N",
"CC1=C(C(=C(C=C1)N)C)N2C=NN=C2",
"CC1=C(C=CC(=N1)NN2C=CC=C2)N",
"CC1=NN(C=C1)C2=CN=CC(=C2)NC",
"CC(C1=NC=CN=C1)NN2C=CC=C2",
"C1CN2C=CN=C2C1NN3C=CC=C3",
"C1CCC2=C(C1)C(=NN3C2=NC=C3)N",
"CC(C1=CC(=CC=C1)N)N2C=NN=C2",
"CC1=NN(C=C1)CC2=NC... | [
0.11239065229892731,
0.1122468039393425,
0.11088171601295471,
0.11013735085725784,
0.10997685045003891,
0.10989415645599365,
0.10958512127399445,
0.10893134772777557,
0.10813776403665543,
0.10780568420886993,
0.10771234333515167,
0.10753868520259857,
0.10749436914920807,
0.1073878780007362... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,775 | test | NC1CN(c2nc3ccccc3[nH]2)C1 | [M+H]+ | null | null | 189.11347 | 20 | null | null | 888 | 4,955 | 0.048259 | C1CN2C=CN=C2C1NN3C=CC=C3 | 0.083496 | [
"C1CN2C=CN=C2C1NN3C=CC=C3",
"C1CN2C=NN=C2C3=CC(CC=C31)N",
"C1=CC(=C(C2=C(C=CC(=C21)N)N)N)N",
"C1=CC=C(C=C1)NN2C=C(C(=C2)N)N",
"C1CC2=C(CNN2)C3=NC=CC(=C31)N",
"C1CCC2=C(C1)C=NC3=NNC(=C23)N",
"C1CCC2=C(C1)C(=NN3C2=NC=C3)N",
"CN1C=CC(=N1)N(C)C2=CN=CC=C2",
"CC1=C(C=CC(=N1)NN2C=CC=C2)N",
"CC1=C(C(=C(C=... | [
0.08349558711051941,
0.0827910453081131,
0.0775761529803276,
0.07754985988140106,
0.07745441794395447,
0.07517970353364944,
0.07391707599163055,
0.07387660443782806,
0.07387413829565048,
0.07351744920015335,
0.07337507605552673,
0.07300698012113571,
0.07239881902933121,
0.07233764976263046... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,776 | test | OC[C@H]1O[C@@H](n2cnc3c2[nH]cnc3=S)[C@H](O)[C@@H]1O | [M-H]- | null | null | 283.05065 | 20 | null | null | 526 | 657 | 0.067767 | CN1C2=C(C(=O)NC1=O)NC(=N2)CSCCC(=O)O | 0.149142 | [
"CN1C2=C(C(=O)NC1=O)NC(=N2)CSCCC(=O)O",
"CC1=NN(C2=C1C=C(C=N2)S(=O)(=O)NCC(=O)O)C",
"CC1=C(OC(=N1)CN2C(=O)NN=C2SCC(=O)O)C",
"CN1C2=C(C(=O)N(C1=O)C)NC(=N2)SCCC(=O)O",
"CC1=C(SC(=N1)C)C2(C(=O)NC(=O)N2)CNC(=O)O",
"CC1=C(C(=NO1)C)CN2C(=O)NN=C2SCC(=O)O",
"CC1=NN(C2=C1C=C(C=N2)NS(=O)(=O)CC(=O)O)C",
"CNS(=O)... | [
0.14914202690124512,
0.14088474214076996,
0.13693606853485107,
0.13440561294555664,
0.1343846619129181,
0.1310175657272339,
0.12917010486125946,
0.12841446697711945,
0.1282493770122528,
0.12818412482738495,
0.12760011851787567,
0.1273343861103058,
0.127080038189888,
0.12680301070213318,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,777 | test | OC[C@H]1O[C@@H](n2cnc3c2[nH]cnc3=S)[C@H](O)[C@@H]1O | [M-H]- | null | null | 283.05065 | 20 | null | null | 369 | 657 | 0.063651 | CN1C2=C(C(=O)NC1=O)NC(=N2)CSCCC(=O)O | 0.127143 | [
"CN1C2=C(C(=O)NC1=O)NC(=N2)CSCCC(=O)O",
"CC1=C(SC(=N1)C)C2(C(=O)NC(=O)N2)CNC(=O)O",
"CC1=NN(C2=C1C=C(C=N2)S(=O)(=O)NCC(=O)O)C",
"CC1=C(N=C(S1)C)C2(C(=O)NC(=O)N2)CNC(=O)O",
"CN1C2=C(C(=O)N(C1=O)C)NC(=N2)SCCC(=O)O",
"CC1=C(OC(=N1)CN2C(=O)NN=C2SCC(=O)O)C",
"CC(C)(C)OC(=O)C1=CN(N=N1)C2C(=O)NC(=O)S2",
"CC(... | [
0.1271425485610962,
0.11744735389947891,
0.1159730926156044,
0.11534811556339264,
0.11458032578229904,
0.11438056826591492,
0.11349299550056458,
0.11028703302145004,
0.10877050459384918,
0.10845518112182617,
0.1081412136554718,
0.10806704312562943,
0.10790830105543137,
0.10661813616752625,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,778 | test | OC[C@H]1O[C@@H](n2cnc3c2[nH]cnc3=S)[C@H](O)[C@@H]1O | [M-H]- | null | null | 283.05065 | 60 | null | null | 529 | 657 | 0.065403 | CN1C2=C(C(=O)NC1=O)NC(=N2)CSCCC(=O)O | 0.147508 | [
"CN1C2=C(C(=O)NC1=O)NC(=N2)CSCCC(=O)O",
"CC1=C(SC(=N1)C)C2(C(=O)NC(=O)N2)CNC(=O)O",
"CC1=CN=C(S1)NC(=O)NCCN2C(=O)COC2=O",
"CC1=NN(C2=C1C=C(C=N2)S(=O)(=O)NCC(=O)O)C",
"CN1C2=C(C(=O)N(C1=O)C)NC(=N2)SCCC(=O)O",
"CNC1=C(C=NC=C1)S(=O)(=O)N2CC(=O)NC(=O)C2",
"CC1=C(OC(=N1)CN2C(=O)NN=C2SCC(=O)O)C",
"CN1C=C(C=... | [
0.14750836789608002,
0.13626474142074585,
0.13132283091545105,
0.1312158703804016,
0.13095304369926453,
0.12992435693740845,
0.12932834029197693,
0.12902337312698364,
0.1270647495985031,
0.12655915319919586,
0.1264626532793045,
0.12613673508167267,
0.12512119114398956,
0.12418200075626373,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,779 | test | OC[C@H]1O[C@@H](n2cnc3c2[nH]cnc3=S)[C@H](O)[C@@H]1O | [M-H]- | null | null | 283.05065 | 20 | null | null | 232 | 657 | 0.049194 | CC(C)(C)OC(=O)C1=CN(N=N1)C2C(=O)NC(=O)S2 | 0.095466 | [
"CC(C)(C)OC(=O)C1=CN(N=N1)C2C(=O)NC(=O)S2",
"CC1=C(N=C(S1)C)C2(C(=O)NC(=O)N2)CNC(=O)O",
"CN1C2=C(C(=O)NC1=O)NC(=N2)CSCCC(=O)O",
"CC(C(=O)O)N1C2=C(NC1=S)N(C(=O)N(C2=O)C)C",
"CC1=NN(C2=C1C=C(C=N2)S(=O)(=O)NCC(=O)O)C",
"CC1=C(OC(=N1)CN2C(=O)NN=C2SCC(=O)O)C",
"CC1=C(SC(=N1)C)C2(C(=O)NC(=O)N2)CNC(=O)O",
"C... | [
0.09546612203121185,
0.09118404984474182,
0.09085088968276978,
0.08786714822053909,
0.08569815754890442,
0.08428955078125,
0.08338247239589691,
0.08326400816440582,
0.083219513297081,
0.08290150761604309,
0.08246705681085587,
0.08143655210733414,
0.0813651755452156,
0.08097420632839203,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,780 | test | OC[C@H]1O[C@@H](n2cnc3c2[nH]cnc3=S)[C@H](O)[C@@H]1O | [M-H]- | null | null | 283.05065 | 45 | null | null | 450 | 657 | 0.064585 | CN1C2=C(C(=O)NC1=O)NC(=N2)CSCCC(=O)O | 0.137319 | [
"CN1C2=C(C(=O)NC1=O)NC(=N2)CSCCC(=O)O",
"CC1=C(SC(=N1)C)C2(C(=O)NC(=O)N2)CNC(=O)O",
"CC1=CN=C(S1)NC(=O)NCCN2C(=O)COC2=O",
"CN1C2=C(C(=O)N(C1=O)C)NC(=N2)SCCC(=O)O",
"CN1C=C(C=N1)C(C(=O)O)NC(=O)C2CSC(=O)N2",
"CC1=C(N=C(S1)C)C2(C(=O)NC(=O)N2)CNC(=O)O",
"CNC1=C(C=NC=C1)S(=O)(=O)N2CC(=O)NC(=O)C2",
"CC1=NN(... | [
0.1373194307088852,
0.1297564059495926,
0.12188385426998138,
0.12132725864648819,
0.11998871713876724,
0.11921565979719162,
0.11849050968885422,
0.11840728670358658,
0.11829014122486115,
0.11678420007228851,
0.11577943712472916,
0.11334563791751862,
0.1130850613117218,
0.11280380189418793,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,781 | test | OC[C@H]1O[C@@H](n2cnc3c2[nH]cnc3=S)[C@H](O)[C@@H]1O | [M+H]+ | null | null | 285.0652 | 20 | null | null | 519 | 657 | 0.072163 | CN1C2=C(C(=O)NC1=O)NC(=N2)CSCCC(=O)O | 0.151882 | [
"CN1C2=C(C(=O)NC1=O)NC(=N2)CSCCC(=O)O",
"CC1=C(OC(=N1)CN2C(=O)NN=C2SCC(=O)O)C",
"CC1=NN(C2=C1C=C(C=N2)S(=O)(=O)NCC(=O)O)C",
"CC1=C(C(=NO1)C)CN2C(=O)NN=C2SCC(=O)O",
"CN1C2=C(C(=O)N(C1=O)C)NC(=N2)SCCC(=O)O",
"CC1=NN(C2=C1C=C(C=N2)NS(=O)(=O)CC(=O)O)C",
"CS(=O)(=O)NCCN1C2=C(C=C(C=C2)C(=O)O)N=N1",
"C1=CNC=... | [
0.15188175439834595,
0.1473914086818695,
0.1472318023443222,
0.14334626495838165,
0.13980118930339813,
0.13567228615283966,
0.1356387436389923,
0.13501445949077606,
0.1349703073501587,
0.13371528685092926,
0.1335359662771225,
0.13345757126808167,
0.13322792947292328,
0.13322734832763672,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,782 | test | OC[C@H]1O[C@@H](n2cnc3c2[nH]cnc3=S)[C@H](O)[C@@H]1O | [M+H]+ | null | null | 285.0652 | 20 | null | null | 422 | 657 | 0.076774 | CN1C2=C(C(=O)NC1=O)NC(=N2)CSCCC(=O)O | 0.145605 | [
"CN1C2=C(C(=O)NC1=O)NC(=N2)CSCCC(=O)O",
"CC1=C(OC(=N1)CN2C(=O)NN=C2SCC(=O)O)C",
"CC1=NN(C2=C1C=C(C=N2)S(=O)(=O)NCC(=O)O)C",
"CC1=C(SC(=N1)C)C2(C(=O)NC(=O)N2)CNC(=O)O",
"CN1C2=C(C(=O)N(C1=O)C)NC(=N2)SCCC(=O)O",
"CC1=C(C(=NO1)C)CN2C(=O)NN=C2SCC(=O)O",
"CC1=CN=C(S1)NC(=O)NCCN2C(=O)COC2=O",
"CC1=C(N=C(S1)... | [
0.14560456573963165,
0.1346447467803955,
0.1341586858034134,
0.13299916684627533,
0.13238412141799927,
0.13131074607372284,
0.12840288877487183,
0.127843976020813,
0.12743984162807465,
0.12737421691417694,
0.12681008875370026,
0.12644243240356445,
0.1248118057847023,
0.12448927760124207,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,783 | test | OC[C@H]1O[C@@H](n2cnc3c2[nH]cnc3=S)[C@H](O)[C@@H]1O | [M+H]+ | null | null | 285.0652 | 60 | null | null | 432 | 657 | 0.077277 | CN1C2=C(C(=O)NC1=O)NC(=N2)CSCCC(=O)O | 0.148059 | [
"CN1C2=C(C(=O)NC1=O)NC(=N2)CSCCC(=O)O",
"CC1=C(OC(=N1)CN2C(=O)NN=C2SCC(=O)O)C",
"CC1=NN(C2=C1C=C(C=N2)S(=O)(=O)NCC(=O)O)C",
"CC1=C(C(=NO1)C)CN2C(=O)NN=C2SCC(=O)O",
"CN1C2=C(C(=O)N(C1=O)C)NC(=N2)SCCC(=O)O",
"CC1=C(SC(=N1)C)C2(C(=O)NC(=O)N2)CNC(=O)O",
"CC1=NN(C2=C1C=C(C=N2)NS(=O)(=O)CC(=O)O)C",
"CC1=CN=... | [
0.1480591595172882,
0.1392756700515747,
0.1389589160680771,
0.13575804233551025,
0.13522586226463318,
0.13373038172721863,
0.1308341920375824,
0.1298333704471588,
0.12963902950286865,
0.1292409896850586,
0.12858633697032928,
0.1285811811685562,
0.1282220184803009,
0.12791195511817932,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,784 | test | OC[C@H]1O[C@@H](n2cnc3c2[nH]cnc3=S)[C@H](O)[C@@H]1O | [M+H]+ | null | null | 285.0652 | 15 | null | null | 414 | 657 | 0.059754 | CN1C2=C(C(=O)NC1=O)NC(=N2)CSCCC(=O)O | 0.125617 | [
"CN1C2=C(C(=O)NC1=O)NC(=N2)CSCCC(=O)O",
"CC1=C(SC(=N1)C)C2(C(=O)NC(=O)N2)CNC(=O)O",
"CC1=CN=C(S1)NC(=O)NCCN2C(=O)COC2=O",
"CN1C=C(C=N1)C(C(=O)O)NC(=O)C2CSC(=O)N2",
"CN1C2=C(C(=O)N(C1=O)C)NC(=N2)SCCC(=O)O",
"CNC1=C(C=NC=C1)S(=O)(=O)N2CC(=O)NC(=O)C2",
"CC1=C(N=C(S1)C)C2(C(=O)NC(=O)N2)CNC(=O)O",
"CC(=O)O... | [
0.12561704218387604,
0.11836525052785873,
0.11256115883588791,
0.11238063871860504,
0.11138913780450821,
0.11017636954784393,
0.1096004992723465,
0.10776185989379883,
0.10752851516008377,
0.10704288631677628,
0.10668185353279114,
0.1065639927983284,
0.10483747720718384,
0.10424487292766571... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,785 | test | OC[C@H]1O[C@@H](n2cnc3c2[nH]cnc3=S)[C@H](O)[C@@H]1O | [M+H]+ | null | null | 285.0652 | 20 | null | null | 411 | 657 | 0.060523 | CN1C2=C(C(=O)NC1=O)NC(=N2)CSCCC(=O)O | 0.126339 | [
"CN1C2=C(C(=O)NC1=O)NC(=N2)CSCCC(=O)O",
"CC1=C(SC(=N1)C)C2(C(=O)NC(=O)N2)CNC(=O)O",
"CC1=CN=C(S1)NC(=O)NCCN2C(=O)COC2=O",
"CN1C=C(C=N1)C(C(=O)O)NC(=O)C2CSC(=O)N2",
"CN1C2=C(C(=O)N(C1=O)C)NC(=N2)SCCC(=O)O",
"CNC1=C(C=NC=C1)S(=O)(=O)N2CC(=O)NC(=O)C2",
"CC1=C(N=C(S1)C)C2(C(=O)NC(=O)N2)CNC(=O)O",
"CC1=C(O... | [
0.126338928937912,
0.11896796524524689,
0.11317236721515656,
0.1128896027803421,
0.11212918162345886,
0.11078843474388123,
0.11034005135297775,
0.10842931270599365,
0.10840923339128494,
0.10767203569412231,
0.10747765004634857,
0.10747094452381134,
0.10547848045825958,
0.10515733808279037,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,786 | test | CCCOC(=O)c1ccc(O)cc1 | [M-H]- | null | null | 179.07137 | 20 | null | null | 1,323 | 4,010 | 0.085016 | OCCCc1cccc2c1OCO2 | 0.138402 | [
"OCCCc1cccc2c1OCO2",
"CC(C)(OOC=O)c1ccccc1",
"CCOCOc1cccc(C=O)c1",
"O=C(O)OCCCc1ccccc1",
"CCCc1cccc(C(=O)OO)c1",
"CC(=O)CCc1ccccc1OO",
"O=COCCCc1ccccc1O",
"C=C(O)CCc1ccc(O)c(O)c1",
"CCCOCOc1cccc2c1O2",
"CCC(=O)OOc1cccc(C)c1",
"O=Cc1cccc(OCCCO)c1",
"C=CCC(=O)OCc1ccc(C)o1",
"Oc1cccc(OCCC2CO2)c... | [
0.1384020298719406,
0.13199511170387268,
0.12698164582252502,
0.1233663484454155,
0.12287946790456772,
0.12028782814741135,
0.12025561928749084,
0.11966810375452042,
0.11953987181186676,
0.11852853745222092,
0.1182127296924591,
0.11797339469194412,
0.11753106862306595,
0.11747099459171295,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,787 | test | CCCOC(=O)c1ccc(O)cc1 | [M-H]- | null | null | 179.07137 | 20 | null | null | 1,281 | 4,010 | 0.091048 | OCCCc1cccc2c1OCO2 | 0.142971 | [
"OCCCc1cccc2c1OCO2",
"CC(C)(OOC=O)c1ccccc1",
"CCOCOc1cccc(C=O)c1",
"CCCc1cccc(C(=O)OO)c1",
"O=C(O)OCCCc1ccccc1",
"CC(=O)CCc1ccccc1OO",
"CCC(=O)OOc1cccc(C)c1",
"CCCOCOc1cccc2c1O2",
"C=C(O)CCc1ccc(O)c(O)c1",
"O=COCCCc1ccccc1O",
"O=Cc1cccc(OCCCO)c1",
"CC(C)c1ccccc1C(=O)OO",
"O=CC(O)CCc1cccc(O)c... | [
0.14297060668468475,
0.13766378164291382,
0.13179956376552582,
0.12796460092067719,
0.12778688967227936,
0.12521325051784515,
0.12515884637832642,
0.12476681172847748,
0.12475985288619995,
0.12455347180366516,
0.12396368384361267,
0.1238688975572586,
0.12373533844947815,
0.1236138194799423... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,788 | test | CCCOC(=O)c1ccc(O)cc1 | [M-H]- | null | null | 179.07137 | 60 | null | null | 1,474 | 4,010 | 0.031335 | OCCCc1cccc2c1OCO2 | 0.094197 | [
"OCCCc1cccc2c1OCO2",
"CC(C)(OOC=O)c1ccccc1",
"OCCCc1ccc2c(c1)COO2",
"O=C(O)OCCCc1ccccc1",
"O=Cc1ccc(C2CCCCO2)o1",
"Cc1cccc(OCC2OC2O)c1",
"CCCOCOc1cccc2c1O2",
"CCCc1cccc(C(=O)OO)c1",
"COCc1ccc(C(C)=O)c(O)c1",
"O=COCCCc1ccccc1O",
"CCOCOc1cccc(C=O)c1",
"CC(=O)CCc1ccccc1OO",
"OC1COCC(O)c2cccc1c2... | [
0.094196617603302,
0.07925267517566681,
0.07864544540643692,
0.07584551721811295,
0.07504531741142273,
0.07381977140903473,
0.07285040616989136,
0.07282733917236328,
0.07259252667427063,
0.0716971755027771,
0.0705789178609848,
0.07030585408210754,
0.0701579600572586,
0.06989136338233948,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,789 | test | CCCOC(=O)c1ccc(O)cc1 | [M-H]- | null | null | 179.07137 | 30 | null | null | 1,182 | 4,010 | 0.110093 | OCCCc1cccc2c1OCO2 | 0.162302 | [
"OCCCc1cccc2c1OCO2",
"CC(C)(OOC=O)c1ccccc1",
"CCOCOc1cccc(C=O)c1",
"CCC(=O)OOc1cccc(C)c1",
"CC(=O)CCc1ccccc1OO",
"CCCc1cccc(C(=O)OO)c1",
"CCCOCOc1cccc2c1O2",
"O=Cc1cccc(OCCCO)c1",
"COCOCC(=O)c1ccccc1",
"CC(C)c1ccccc1C(=O)OO",
"O=Cc1cccc(COCCO)c1",
"O=C(O)OCCCc1ccccc1",
"CCCc1ccccc1C(=O)OO",
... | [
0.16230197250843048,
0.15715095400810242,
0.15272527933120728,
0.148088276386261,
0.146572083234787,
0.14526188373565674,
0.1445678174495697,
0.14373573660850525,
0.14311540126800537,
0.1429952085018158,
0.1426757276058197,
0.14211149513721466,
0.14170825481414795,
0.14150694012641907,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,790 | test | CCCOC(=O)c1ccc(O)cc1 | [M-H]- | null | null | 179.07137 | 20 | null | null | 1,296 | 4,010 | 0.085098 | OCCCc1cccc2c1OCO2 | 0.134256 | [
"OCCCc1cccc2c1OCO2",
"CC(C)(OOC=O)c1ccccc1",
"CCOCOc1cccc(C=O)c1",
"O=C(O)OCCCc1ccccc1",
"CCCc1cccc(C(=O)OO)c1",
"C=C(O)CCc1ccc(O)c(O)c1",
"O=COCCCc1ccccc1O",
"O=CC(O)CCc1cccc(O)c1",
"Oc1cccc(OCCC2CO2)c1",
"CC(C)c1ccccc1C(=O)OO",
"C=CCC(=O)OCc1ccc(C)o1",
"O=Cc1cccc(OCCCO)c1",
"CCC(=O)OOc1ccc... | [
0.1342560350894928,
0.13090668618679047,
0.1228371411561966,
0.12255194783210754,
0.12194819748401642,
0.12012241780757904,
0.11917228996753693,
0.11835883557796478,
0.11766848713159561,
0.11740235239267349,
0.11734910309314728,
0.11711137741804123,
0.11705753207206726,
0.11698312312364578... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,791 | test | CC(=O)c1cc(CCO)c(O)cc1 | [M-H]- | null | null | 179.07137 | 20 | null | null | 2,526 | 4,011 | 0.108904 | COc1ccc(O)cc1OC1CC1 | 0.165102 | [
"COc1ccc(O)cc1OC1CC1",
"C=CC(=O)OC1C2C=CC(C2)C1O",
"CC(=O)O.c1ccc2c(c1)CCO2",
"CC1(C)OCc2ccc(O)cc2O1",
"CC(C(=O)O)(c1ccco1)C1CC1",
"COC(C(=O)c1ccoc1)C1CC1",
"C=CC(=O)OC1CC2CC1C1OC21",
"COc1cc(O)ccc1OC1CC1",
"C.CC(=O)c1ccc2c(c1)OCO2",
"CC1(C)OCc2c(O)cccc2O1",
"COc1ccc(C2CO2)cc1OC",
"C=O.CCc1ccc... | [
0.16510158777236938,
0.1646331548690796,
0.16429343819618225,
0.16383208334445953,
0.16319897770881653,
0.16314348578453064,
0.16257216036319733,
0.16211386024951935,
0.16199298202991486,
0.16179096698760986,
0.16164077818393707,
0.16135713458061218,
0.16093802452087402,
0.1608801782131195... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,792 | test | CC(=O)c1cc(CCO)c(O)cc1 | [M-H]- | null | null | 179.07137 | 20 | null | null | 2,291 | 4,011 | 0.091783 | CC1(C)OCc2ccc(O)cc2O1 | 0.154277 | [
"CC1(C)OCc2ccc(O)cc2O1",
"CC1(C)OCc2c(O)cccc2O1",
"O=CC(C(=O)O)C1CC2C=CC1C2",
"O=C1CC(=O)C2(CCCC2)C(=O)C1",
"C=CC(=O)OC1C2C=CC(C2)C1O",
"Cc1ccc(C2OCCO2)c(O)c1",
"COc1cccc(C2CO2)c1OC",
"C=C(O)OC(=O)C1CC2C=CC1C2",
"COc1ccc(C2CO2)cc1OC",
"CC(=O)O.c1ccc2c(c1)CCO2",
"CC12CCC(C1)C1C(=O)OC(=O)C12",
"... | [
0.15427663922309875,
0.15292206406593323,
0.15131261944770813,
0.14900216460227966,
0.14885738492012024,
0.14880597591400146,
0.14861753582954407,
0.14816990494728088,
0.147939071059227,
0.14781183004379272,
0.14740197360515594,
0.14687010645866394,
0.1468617469072342,
0.14636777341365814,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,793 | test | CC(=O)c1cc(CCO)c(O)cc1 | [M-H]- | null | null | 179.07137 | 60 | null | null | 2,516 | 4,011 | 0.126794 | COc1ccc(O)cc1OC1CC1 | 0.181069 | [
"COc1ccc(O)cc1OC1CC1",
"COc1cc(O)ccc1OC1CC1",
"C=CC(OCC1CO1)c1ccco1",
"COc1ccccc1OC1(C)CO1",
"C.CC(=O)c1ccc2c(c1)OCO2",
"C=CC(=O)OC1CC2CC1C1OC21",
"C=CC(=O)OC1C2C=CC(C2)C1O",
"COC(C(=O)c1ccoc1)C1CC1",
"OCCc1ccc2c(c1)C(O)OC2",
"Cc1cc(O)ccc1OCC1CO1",
"COC(C(=O)c1ccco1)C1CC1",
"OCC1COc2cccc(O)c2C... | [
0.18106885254383087,
0.18001216650009155,
0.17781004309654236,
0.1770600825548172,
0.17553894221782684,
0.17545077204704285,
0.1750079095363617,
0.17473453283309937,
0.17449645698070526,
0.17442859709262848,
0.17334577441215515,
0.17220044136047363,
0.17166823148727417,
0.17128261923789978... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,794 | test | CC(=O)c1cc(CCO)c(O)cc1 | [M-H]- | null | null | 179.07137 | 30 | null | null | 2,154 | 4,011 | 0.084667 | CC1(C)OCc2c(O)cccc2O1 | 0.151291 | [
"CC1(C)OCc2c(O)cccc2O1",
"O=C1CC(=O)C2(CCCC2)C(=O)C1",
"CC1(C)OCc2ccc(O)cc2O1",
"CC1(C)Oc2c(O)cccc2C1O",
"Cc1ccc(C2OCCO2)c(O)c1",
"O=CC(C(=O)O)C1CC2C=CC1C2",
"CC12CCC(C1)C1C(=O)OC(=O)C12",
"C=O.CCc1ccc2c(c1)OCO2",
"CC(C(=O)O)(c1ccco1)C1CC1",
"O=C(Cc1ccoc1)C(O)C1CC1",
"O=C(Cc1ccco1)C(O)C1CC1",
... | [
0.15129078924655914,
0.15002019703388214,
0.1487734466791153,
0.14749982953071594,
0.14749044179916382,
0.14606735110282898,
0.14602257311344147,
0.14566875994205475,
0.1437889188528061,
0.1429334580898285,
0.14229276776313782,
0.1418766975402832,
0.1417844593524933,
0.1414271891117096,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,795 | test | CC(=O)c1cc(CCO)c(O)cc1 | [M-H]- | null | null | 179.07137 | 20 | null | null | 1,774 | 4,011 | 0.044916 | CC1(C)Oc2c(O)cccc2C1O | 0.11587 | [
"CC1(C)Oc2c(O)cccc2C1O",
"O=C1CC(=O)C2(CCCC2)C(=O)C1",
"CC1(C)OCc2c(O)cccc2O1",
"CC1(C)OCc2ccc(O)cc2O1",
"Cc1cc(O)c2c(c1)OC(C)(C)O2",
"Cc1ccc(C2OCCO2)c(O)c1",
"CC(=O)O.c1ccc(C2CO2)cc1",
"COc1c(O)ccc(C2CO2)c1C",
"CC(=O)C1(c2ccc(C)o2)COC1",
"Cc1cc(C2(O)CC2)c(O)cc1O",
"O=CC(C(=O)O)C1CC2C=CC1C2",
... | [
0.11586982756853104,
0.11464454978704453,
0.11460492014884949,
0.11299632489681244,
0.11142952740192413,
0.11129476875066757,
0.11039789021015167,
0.10979333519935608,
0.10910305380821228,
0.10901176184415817,
0.10840202122926712,
0.10803554207086563,
0.10769548267126083,
0.107511579990386... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,796 | test | CCc1cc(O)c(C)c(O)c1C=O | [M-H]- | null | null | 179.07137 | 20 | null | null | 1,275 | 4,010 | 0.043807 | COC1=C2C(=O)CC2C(OC)C=C1 | 0.12091 | [
"COC1=C2C(=O)CC2C(OC)C=C1",
"CCc1c(C2CCCO2)c(=O)c1=O",
"Cc1cc2c(o1)C(C(=O)O)C(C)C2",
"CC(=O)C1C2OC3C(C(C)=O)C3C21",
"CC1CC2(CC3C=CC2O3)C(=O)O1",
"[H]C1CC(O)(c2ccc(O)cc2O)C1",
"Cc1oc2c(c1C)C(=O)CC(O)C2",
"CCC1(O)C2C=C3C(=O)C3(C2)C1O",
"Cc1cc(O)c2c(c1)OC(C)(C)O2",
"COC(=O)C1=C(OC)C2C=CC1C2",
"C=O.... | [
0.12091019749641418,
0.11015984416007996,
0.10930009186267853,
0.10729291290044785,
0.10713958740234375,
0.1065153107047081,
0.10616838186979294,
0.1061190515756607,
0.10594154894351959,
0.10587874054908752,
0.10534676164388657,
0.10523238778114319,
0.1051437258720398,
0.10491973161697388,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,797 | test | CCc1cc(O)c(C)c(O)c1C=O | [M-H]- | null | null | 179.07137 | 20 | null | null | 1,303 | 4,010 | 0.033074 | COC1=C2C(=O)CC2C(OC)C=C1 | 0.112618 | [
"COC1=C2C(=O)CC2C(OC)C=C1",
"Cc1cc2c(o1)C(C(=O)O)C(C)C2",
"CCc1c(C2CCCO2)c(=O)c1=O",
"CCC1(O)C2C=C3C(=O)C3(C2)C1O",
"[H]C1CC(O)(c2ccc(O)cc2O)C1",
"Cc1coc2c1C(=O)C(O)C(C)C2",
"CC1(O)C2C=C3C(=O)C3(C2)C1(C)O",
"CC(=O)C1C2OC3C(C(C)=O)C3C21",
"CC1CC2(CC3C=CC2O3)C(=O)O1",
"Cc1coc(=O)c2c1C(O)CC2C",
"Cc... | [
0.11261820048093796,
0.10727901756763458,
0.10418154299259186,
0.10390515625476837,
0.1038123369216919,
0.10364364832639694,
0.10354140400886536,
0.1033504456281662,
0.10309454798698425,
0.10302919149398804,
0.10226219892501831,
0.10104016214609146,
0.10084184259176254,
0.10077835619449615... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,798 | test | CCc1cc(O)c(C)c(O)c1C=O | [M-H]- | null | null | 179.07137 | 60 | null | null | 225 | 4,010 | 0.03571 | OCCCc1cccc2c1OCO2 | 0.080119 | [
"OCCCc1cccc2c1OCO2",
"Cc1cccc(OCC2OC2O)c1",
"C=O.c1ccc(OCC2CO2)cc1",
"CC(C)(C)c1cc(O)c2c(c1O)O2",
"CC(C)(C)c1c2cc(O)c(O)c1O2",
"OC1COCC(O)c2cccc1c2",
"CCc1c(C2CCCO2)c(=O)c1=O",
"Cc1cc(CO)c(CO)cc1C=O",
"COCc1ccc(C(C)=O)c(O)c1",
"CCCCOc1ccc(O)c2c1O2",
"COc1cc(C)c(C(C)=O)c(O)c1",
"CC1CCC(C(=O)c2c... | [
0.08011914044618607,
0.0678834393620491,
0.06777419149875641,
0.06732920557260513,
0.06691955775022507,
0.06491381675004959,
0.059934817254543304,
0.058555375784635544,
0.058291662484407425,
0.058224160224199295,
0.05675259605050087,
0.05657084286212921,
0.055807240307331085,
0.05568295344... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,799 | test | CCc1cc(O)c(C)c(O)c1C=O | [M-H]- | null | null | 179.07137 | 20 | null | null | 1,477 | 4,010 | 0.02608 | O=C1COC(O)C2C3C=CC(C3)C12 | 0.0934 | [
"O=C1COC(O)C2C3C=CC(C3)C12",
"O=C1OC(=O)C2C3CCCCC3C12",
"CCc1oc2c(c1C)OC(=O)C2C",
"O=C(O)C1C(=O)C2C3CCC(C3)C12",
"CCC(O)C(=O)O.c1cc2ccc1=2",
"O=C1CC(=O)C2(CCCC2)C(=O)C1",
"O=C1C=C(C(=O)O)C2(CCCC2)C1",
"Cc1cc2c(o1)C(C(=O)O)C(C)C2",
"O=C1CC(C2=CCCCC2)C(=O)O1",
"COC12CC=C(CC1)C(=O)CC2=O",
"O=c1cc(O... | [
0.09339973330497742,
0.09337492287158966,
0.08879470080137253,
0.08807533979415894,
0.08707791566848755,
0.08698181807994843,
0.08571264892816544,
0.08568523824214935,
0.08482757210731506,
0.08391545712947845,
0.0838019922375679,
0.08315946906805038,
0.08286501467227936,
0.0825458094477653... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,800 | test | CCc1cc(O)c(C)c(O)c1C=O | [M-H]- | null | null | 179.07137 | 45 | null | null | 1,735 | 4,010 | 0.090693 | COC(=O)C1=C(OC)C2C=CC1C2 | 0.135529 | [
"COC(=O)C1=C(OC)C2C=CC1C2",
"COc1cccc(C2CO2)c1OC",
"O=CC(C(=O)O)C1CC2C=CC1C2",
"CC1(C)OCc2ccc(O)cc2O1",
"C=C(O)OC(=O)C1CC2C=CC1C2",
"C=CC(=O)OC1C2C=CC(C2)C1O",
"C=CC(=O)C12CCC(CC1)OC2=O",
"COc1ccc(C2CO2)cc1OC",
"OCCc1ccc2c(c1)C(O)OC2",
"CC1(C)OCc2c(O)cccc2O1",
"OCC(O)c1ccc(C2CO2)cc1",
"COc1cc2... | [
0.13552895188331604,
0.13457512855529785,
0.1343819946050644,
0.13420343399047852,
0.13395677506923676,
0.13313522934913635,
0.1326652318239212,
0.13252884149551392,
0.13231012225151062,
0.13150687515735626,
0.1311819702386856,
0.13067173957824707,
0.13037967681884766,
0.1303051859140396,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,801 | test | CCc1cc(O)c(C)c(O)c1C=O | [M-H]- | null | null | 179.07137 | 60 | null | null | 221 | 4,010 | 0.033526 | OCCCc1cccc2c1OCO2 | 0.07737 | [
"OCCCc1cccc2c1OCO2",
"C=O.c1ccc(OCC2CO2)cc1",
"CC(C)(C)c1c2cc(O)c(O)c1O2",
"CC(C)(C)c1cc(O)c2c(c1O)O2",
"Cc1cccc(OCC2OC2O)c1",
"OC1COCC(O)c2cccc1c2",
"CCc1c(C2CCCO2)c(=O)c1=O",
"CCCCOc1ccc(O)c2c1O2",
"COCc1ccc(C(C)=O)c(O)c1",
"Cc1cc(CO)c(CO)cc1C=O",
"COc1cc(C)c(C(C)=O)c(O)c1",
"CC1CCC(C(=O)c2c... | [
0.07737008482217789,
0.06650304794311523,
0.06649409979581833,
0.06639695167541504,
0.0657564252614975,
0.0629599541425705,
0.05824295058846474,
0.05728815868496895,
0.05675195902585983,
0.056416381150484085,
0.05566048249602318,
0.05465436354279518,
0.054388366639614105,
0.054037258028984... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,802 | test | CCc1cc(O)c(C)c(O)c1C=O | [M-H]- | null | null | 179.07137 | 20 | null | null | 1,487 | 4,010 | 0.025835 | O=C1OC(=O)C2C3CCCCC3C12 | 0.093628 | [
"O=C1OC(=O)C2C3CCCCC3C12",
"O=C1COC(O)C2C3C=CC(C3)C12",
"CCc1oc2c(c1C)OC(=O)C2C",
"O=C(O)C1C(=O)C2C3CCC(C3)C12",
"O=C1CC(=O)C2(CCCC2)C(=O)C1",
"CCC(O)C(=O)O.c1cc2ccc1=2",
"O=C1C=C(C(=O)O)C2(CCCC2)C1",
"Cc1cc2c(o1)C(C(=O)O)C(C)C2",
"O=C1CC(C2=CCCCC2)C(=O)O1",
"O=c1cc(O)cc(C2CCCC2)o1",
"COC12CC=C(... | [
0.0936279147863388,
0.09269125759601593,
0.08797536045312881,
0.0879429280757904,
0.08673391491174698,
0.0863347202539444,
0.08513857424259186,
0.08479727804660797,
0.08471257984638214,
0.08392477035522461,
0.08315236866474152,
0.08313074707984924,
0.08206546306610107,
0.08187814801931381,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,803 | test | CCc1cc(O)c(C)c(O)c1C=O | [M-H]- | null | null | 179.07137 | 45 | null | null | 1,694 | 4,010 | 0.090406 | COC(=O)C1=C(OC)C2C=CC1C2 | 0.135161 | [
"COC(=O)C1=C(OC)C2C=CC1C2",
"COc1cccc(C2CO2)c1OC",
"O=CC(C(=O)O)C1CC2C=CC1C2",
"CC1(C)OCc2ccc(O)cc2O1",
"C=C(O)OC(=O)C1CC2C=CC1C2",
"C=CC(=O)OC1C2C=CC(C2)C1O",
"C=CC(=O)C12CCC(CC1)OC2=O",
"OCCc1ccc2c(c1)C(O)OC2",
"COc1ccc(C2CO2)cc1OC",
"CC1(C)OCc2c(O)cccc2O1",
"OCC(O)c1ccc(C2CO2)cc1",
"COc1cc2... | [
0.13516122102737427,
0.13401460647583008,
0.13394971191883087,
0.13389216363430023,
0.1336546689271927,
0.13252054154872894,
0.13207074999809265,
0.1317935436964035,
0.13178643584251404,
0.13121670484542847,
0.13101908564567566,
0.1300969123840332,
0.1300380825996399,
0.12979209423065186,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,804 | test | CC(=O)c1cc(CCO)c(O)cc1 | [M+H]+ | null | null | 181.08592 | 20 | null | null | 1,813 | 4,011 | 0.135694 | OCCCc1cccc2c1OCO2 | 0.197095 | [
"OCCCc1cccc2c1OCO2",
"CCC(=O)OOc1cccc(C)c1",
"COOC(C=O)Cc1ccccc1",
"CCOCOc1cccc(C=O)c1",
"CCc1ccccc1C(=O)OOC",
"CC(C)(OOC=O)c1ccccc1",
"OCCOOC=Cc1ccccc1",
"CCC(=O)OOc1ccccc1C",
"COCOCC(=O)c1ccccc1",
"O=CCOCOCc1ccccc1",
"COOC(=O)CCc1ccccc1",
"COCOCc1cccc(C=O)c1",
"CCOCOC(=O)c1ccccc1",
"Cc1c... | [
0.1970951408147812,
0.19297483563423157,
0.18974292278289795,
0.18873852491378784,
0.18589681386947632,
0.1858830600976944,
0.18555358052253723,
0.1853446364402771,
0.18522068858146667,
0.18465951085090637,
0.1842944175004959,
0.18389081954956055,
0.1838151514530182,
0.18377327919006348,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,805 | test | CC(=O)c1cc(CCO)c(O)cc1 | [M+H]+ | null | null | 181.08592 | 20 | null | null | 1,794 | 4,011 | 0.135186 | OCCCc1cccc2c1OCO2 | 0.195471 | [
"OCCCc1cccc2c1OCO2",
"CCC(=O)OOc1cccc(C)c1",
"COOC(C=O)Cc1ccccc1",
"CCOCOc1cccc(C=O)c1",
"CC(C)(OOC=O)c1ccccc1",
"OCCOOC=Cc1ccccc1",
"COCOCC(=O)c1ccccc1",
"O=CCOCOCc1ccccc1",
"CCc1ccccc1C(=O)OOC",
"COOC(=O)CCc1ccccc1",
"CCC(=O)OOc1ccccc1C",
"COCOCc1cccc(C=O)c1",
"CCOCOC(=O)c1ccccc1",
"O=Cc... | [
0.19547149538993835,
0.19265678524971008,
0.1896454393863678,
0.1884554922580719,
0.18634527921676636,
0.18604086339473724,
0.18513339757919312,
0.18506401777267456,
0.18485209345817566,
0.18463627994060516,
0.18446043133735657,
0.18417274951934814,
0.18374082446098328,
0.18361040949821472... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,806 | test | CC(=O)c1cc(CCO)c(O)cc1 | [M+H]+ | null | null | 181.08592 | 15 | null | null | 1,770 | 4,011 | 0.134354 | OCCCc1cccc2c1OCO2 | 0.19424 | [
"OCCCc1cccc2c1OCO2",
"CCC(=O)OOc1cccc(C)c1",
"COOC(C=O)Cc1ccccc1",
"CCOCOc1cccc(C=O)c1",
"CC(C)(OOC=O)c1ccccc1",
"OCCOOC=Cc1ccccc1",
"O=CCOCOCc1ccccc1",
"COCOCC(=O)c1ccccc1",
"COOC(=O)CCc1ccccc1",
"COCOCc1cccc(C=O)c1",
"CCc1ccccc1C(=O)OOC",
"CCC(=O)OOc1ccccc1C",
"CCOCOC(=O)c1ccccc1",
"O=Cc... | [
0.19424012303352356,
0.19151689112186432,
0.18859273195266724,
0.18762758374214172,
0.18574246764183044,
0.18562911450862885,
0.1844470202922821,
0.1844022274017334,
0.18392175436019897,
0.18377646803855896,
0.18340910971164703,
0.18310025334358215,
0.18303954601287842,
0.18284741044044495... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,807 | test | CC(=O)c1cc(CCO)c(O)cc1 | [M+H]+ | null | null | 181.08592 | 20 | null | null | 1,816 | 4,011 | 0.133787 | OCCCc1cccc2c1OCO2 | 0.1955 | [
"OCCCc1cccc2c1OCO2",
"CCC(=O)OOc1cccc(C)c1",
"COOC(C=O)Cc1ccccc1",
"CCOCOc1cccc(C=O)c1",
"OCCOOC=Cc1ccccc1",
"CC(C)(OOC=O)c1ccccc1",
"CCc1ccccc1C(=O)OOC",
"COCOCC(=O)c1ccccc1",
"O=CCOCOCc1ccccc1",
"CCC(=O)OOc1ccccc1C",
"COOC(=O)CCc1ccccc1",
"CCOCOC(=O)c1ccccc1",
"COCOCc1cccc(C=O)c1",
"CCOO... | [
0.19550031423568726,
0.19158512353897095,
0.18909677863121033,
0.18767079710960388,
0.1850566864013672,
0.1849805861711502,
0.18453030288219452,
0.18443992733955383,
0.18422143161296844,
0.18383049964904785,
0.18365609645843506,
0.18294629454612732,
0.1827724426984787,
0.18255406618118286,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,808 | test | O=C(O)C1(c2cccs2)CCOCC1 | [M-H]- | null | null | 211.04344 | 20 | null | null | 261 | 1,871 | 0.103649 | CC1(C2=C(CCO1)SC(=C2)C(=O)O)C | 0.144808 | [
"CC1(C2=C(CCO1)SC(=C2)C(=O)O)C",
"CC1CC2=C(C1=CC(=C2)S(=O)(=O)O)C",
"C1CC(S(=O)(=O)C2=CC=CC=C2C1)O",
"CC1CC2=C(CO1)SC(=C2C(=O)O)C",
"C1CC(OC1)CSC2=CC=C(O2)C=O",
"C1CC(OC1)COC2=CC=C(S2)C=O",
"C1COCCC1SC2=CC=C(O2)C=O",
"C1CC=C(C(=O)C1)C2=CCS(=O)(=O)C2",
"CC1C(CCO1)SC2=CC=C(O2)C=O",
"CC1CC=C2CS(=O)(=... | [
0.14480790495872498,
0.13895446062088013,
0.13354139029979706,
0.13352903723716736,
0.13310085237026215,
0.1330813616514206,
0.1328965425491333,
0.13221831619739532,
0.13188283145427704,
0.13156896829605103,
0.13049107789993286,
0.12936975061893463,
0.12850378453731537,
0.1284479796886444,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,809 | test | O=C(O)C1(c2cccs2)CCOCC1 | [M-H]- | null | null | 211.04344 | 20 | null | null | 192 | 1,871 | 0.101645 | CC1(C2=C(CCO1)SC(=C2)C(=O)O)C | 0.137651 | [
"CC1(C2=C(CCO1)SC(=C2)C(=O)O)C",
"CC1CC2=C(C1=CC(=C2)S(=O)(=O)O)C",
"C1CC(S(=O)(=O)C2=CC=CC=C2C1)O",
"C1CC=C(C(=O)C1)C2=CCS(=O)(=O)C2",
"CC1CC2=C(CO1)SC(=C2C(=O)O)C",
"C1CC(S(=O)(=O)C1)OC2=CC=CC=C2",
"C1CC(COC1)C2=C(SC=C2)C(=O)O",
"C1CC(OC1)S(=O)(=O)C2=CC=CC=C2",
"C1COCCC1SC2=CC=C(O2)C=O",
"CC1(CC... | [
0.137650728225708,
0.1307796835899353,
0.12680017948150635,
0.1265316605567932,
0.12606312334537506,
0.12516836822032928,
0.12469041347503662,
0.1232636570930481,
0.12295740842819214,
0.12266658991575241,
0.12239807099103928,
0.12222100794315338,
0.12221424281597137,
0.12176882475614548,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,810 | test | O=C(O)C1(c2cccs2)CCOCC1 | [M-H]- | null | null | 211.04344 | 60 | null | null | 43 | 1,871 | 0.123095 | CC1(C2=C(CCO1)SC(=C2)C(=O)O)C | 0.142246 | [
"CC1(C2=C(CCO1)SC(=C2)C(=O)O)C",
"C1CC(OC1)S(=O)(=O)C2=CC=CC=C2",
"C1CSCC(O1)C(=O)CC2=COC=C2",
"C1CC(S(=O)(=O)C1)OC2=CC=CC=C2",
"CC1CC2=C(CO1)SC(=C2C(=O)O)C",
"C1CC(COC1)C2=C(SC=C2)C(=O)O",
"C1CS(=O)(=O)C(O1)CC2=CC=CC=C2",
"C1CCC(C1)C2=CC(=C(S2)C(=O)O)O",
"C1C(CS(=O)(=O)O1)CC2=CC=CC=C2",
"CC1=CC(=... | [
0.1422460526227951,
0.13570386171340942,
0.1355237066745758,
0.13519470393657684,
0.1344897598028183,
0.13309548795223236,
0.13173668086528778,
0.13069118559360504,
0.1305742710828781,
0.12944813072681427,
0.12913379073143005,
0.12837697565555573,
0.12825602293014526,
0.12820640206336975,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,811 | test | O=C(O)C1(c2cccs2)CCOCC1 | [M-H]- | null | null | 211.04344 | 15 | null | null | 92 | 1,871 | 0.098009 | CC1(C2=C(CCO1)SC(=C2)C(=O)O)C | 0.122832 | [
"CC1(C2=C(CCO1)SC(=C2)C(=O)O)C",
"CC1CC2=C(C1=CC(=C2)S(=O)(=O)O)C",
"C1CC=C(C(=O)C1)C2=CCS(=O)(=O)C2",
"C1CC(S(=O)(=O)C2=CC=CC=C2C1)O",
"C1CC(S(=O)(=O)C1)OC2=CC=CC=C2",
"CC1CC=C2CS(=O)(=O)CC(=O)C2=C1",
"CC.C1C(=O)C2=CC=CC=C2S1(=O)=O",
"CC1CC2=C(CO1)SC(=C2C(=O)O)C",
"C1COCCC1SC2=CC=C(O2)C=O",
"CSC1... | [
0.12283212691545486,
0.11910966038703918,
0.1178407222032547,
0.11452364176511765,
0.11328618973493576,
0.11274995654821396,
0.11202358454465866,
0.11151988804340363,
0.11094515025615692,
0.11075934022665024,
0.11072305589914322,
0.10964438319206238,
0.10963934659957886,
0.1094398275017738... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,812 | test | O=C(O)C1(c2cccs2)CCOCC1 | [M-H]- | null | null | 211.04344 | 20 | null | null | 49 | 1,871 | 0.100484 | CC1(C2=C(CCO1)SC(=C2)C(=O)O)C | 0.121285 | [
"CC1(C2=C(CCO1)SC(=C2)C(=O)O)C",
"CC1CC2=C(C1=CC(=C2)S(=O)(=O)O)C",
"C1CC=C(C(=O)C1)C2=CCS(=O)(=O)C2",
"C1CC(S(=O)(=O)C2=CC=CC=C2C1)O",
"C1CC(S(=O)(=O)C1)OC2=CC=CC=C2",
"CC1CC=C2CS(=O)(=O)CC(=O)C2=C1",
"CC.C1C(=O)C2=CC=CC=C2S1(=O)=O",
"CC1CC2=C(CO1)SC(=C2C(=O)O)C",
"C1COCCC1SC2=CC=C(O2)C=O",
"C1CC... | [
0.12128464877605438,
0.1171492412686348,
0.11704948544502258,
0.11276359111070633,
0.11210530251264572,
0.11200310289859772,
0.11077122390270233,
0.11026152968406677,
0.10970079898834229,
0.10928104817867279,
0.10920600593090057,
0.10911621153354645,
0.10895781219005585,
0.1078997030854225... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,813 | test | CC(C)(C)C(=O)NS(=O)(=O)c1ncc(Br)cc1 | [M-H]- | null | null | 318.97575 | 20 | null | null | 34 | 774 | 0.100641 | CNCC1=CC(=C(O1)Br)S(=O)(=O)N(C)CC#C | 0.136082 | [
"CNCC1=CC(=C(O1)Br)S(=O)(=O)N(C)CC#C",
"C=COCCCNS(=O)(=O)C1=CC(=CN=C1)Br",
"CC1=CC=C(C=C1)S(=O)(=O)N(CCCBr)N=O",
"CN1C(=C(C=N1)Br)C(=O)C2CCCCS2(=O)=O",
"CCN(CC#C)S(=O)(=O)C1=C(OC(=C1)CN)Br",
"C1=C(SC(=C1)[N+](=O)[O-])C(=O)NCCCCCBr",
"C1COCCN1S(=O)(=O)NC2=CC=CC=C2Br",
"C1COCCN1NS(=O)(=O)C2=CC=CC=C2Br",... | [
0.1360815167427063,
0.12944601476192474,
0.12406347692012787,
0.12393613159656525,
0.11965600401163101,
0.11830350756645203,
0.11762800812721252,
0.11530500650405884,
0.1145365983247757,
0.1125200167298317,
0.11245681345462799,
0.1123892143368721,
0.11169608682394028,
0.1100136861205101,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,814 | test | CC(C)(C)C(=O)NS(=O)(=O)c1ncc(Br)cc1 | [M-H]- | null | null | 318.97575 | 20 | null | null | 32 | 774 | 0.097783 | CNCC1=CC(=C(O1)Br)S(=O)(=O)N(C)CC#C | 0.130133 | [
"CNCC1=CC(=C(O1)Br)S(=O)(=O)N(C)CC#C",
"CN1C(=C(C=N1)Br)C(=O)C2CCCCS2(=O)=O",
"C=COCCCNS(=O)(=O)C1=CC(=CN=C1)Br",
"C1COCCN1S(=O)(=O)NC2=CC=CC=C2Br",
"CC(=O)C1(CCS(=O)(=O)CC1)N2C=C(C=N2)Br",
"CCN(CC#C)S(=O)(=O)C1=C(OC(=C1)CN)Br",
"CC1=CC=C(C=C1)S(=O)(=O)N(CCCBr)N=O",
"COC1=C(C=NC=C1S(=O)(=O)N2CCCC2)Br"... | [
0.13013270497322083,
0.12274307012557983,
0.1217208206653595,
0.11554871499538422,
0.11456923931837082,
0.11427874863147736,
0.11414778232574463,
0.11354249715805054,
0.11247391253709793,
0.11226250231266022,
0.1111503541469574,
0.10981397330760956,
0.10955435037612915,
0.10800333321094513... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,815 | test | CC(C)(C)C(=O)NS(=O)(=O)c1ncc(Br)cc1 | [M-H]- | null | null | 318.97575 | 60 | null | null | 37 | 774 | 0.102436 | CNCC1=CC(=C(O1)Br)S(=O)(=O)N(C)CC#C | 0.139113 | [
"CNCC1=CC(=C(O1)Br)S(=O)(=O)N(C)CC#C",
"C=COCCCNS(=O)(=O)C1=CC(=CN=C1)Br",
"CC1=CC=C(C=C1)S(=O)(=O)N(CCCBr)N=O",
"CN1C(=C(C=N1)Br)C(=O)C2CCCCS2(=O)=O",
"CCN(CC#C)S(=O)(=O)C1=C(OC(=C1)CN)Br",
"C1=C(SC(=C1)[N+](=O)[O-])C(=O)NCCCCCBr",
"C1COCCN1S(=O)(=O)NC2=CC=CC=C2Br",
"C1COCCN1NS(=O)(=O)C2=CC=CC=C2Br",... | [
0.13911332190036774,
0.1323690265417099,
0.12688374519348145,
0.1254424750804901,
0.12270326167345047,
0.12135100364685059,
0.11941897869110107,
0.11708183586597443,
0.11606056243181229,
0.11413160711526871,
0.11410427838563919,
0.11353252083063126,
0.1134754866361618,
0.11203465610742569,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,816 | test | CC(C)(C)C(=O)NS(=O)(=O)c1ncc(Br)cc1 | [M-H]- | null | null | 318.97575 | 30 | null | null | 34 | 774 | 0.08906 | CNCC1=CC(=C(O1)Br)S(=O)(=O)N(C)CC#C | 0.116052 | [
"CNCC1=CC(=C(O1)Br)S(=O)(=O)N(C)CC#C",
"CN1C(=C(C=N1)Br)C(=O)C2CCCCS2(=O)=O",
"CC(=O)C1(CCS(=O)(=O)CC1)N2C=C(C=N2)Br",
"COC1=C(C=NC=C1S(=O)(=O)N2CCCC2)Br",
"C=COCCCNS(=O)(=O)C1=CC(=CN=C1)Br",
"C1COCCN1S(=O)(=O)NC2=CC=CC=C2Br",
"CCN1C=C(C=C1C(=O)N2CCCS2(=O)=O)Br",
"C1COCCN1NS(=O)(=O)C2=CC=CC=C2Br",
"... | [
0.11605159938335419,
0.1157783642411232,
0.11081996560096741,
0.10908323526382446,
0.1090015396475792,
0.10873786360025406,
0.10657667368650436,
0.1051223948597908,
0.10464213043451309,
0.1028326079249382,
0.10256224125623703,
0.10072488337755203,
0.09999393671751022,
0.09981977939605713,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,817 | test | CC(C)(C)C(=O)NS(=O)(=O)c1ncc(Br)cc1 | [M-H]- | null | null | 318.97575 | 20 | null | null | 35 | 774 | 0.087753 | CN1C(=C(C=N1)Br)C(=O)C2CCCCS2(=O)=O | 0.115239 | [
"CN1C(=C(C=N1)Br)C(=O)C2CCCCS2(=O)=O",
"CNCC1=CC(=C(O1)Br)S(=O)(=O)N(C)CC#C",
"CC(=O)C1(CCS(=O)(=O)CC1)N2C=C(C=N2)Br",
"COC1=C(C=NC=C1S(=O)(=O)N2CCCC2)Br",
"C1COCCN1S(=O)(=O)NC2=CC=CC=C2Br",
"C=COCCCNS(=O)(=O)C1=CC(=CN=C1)Br",
"CCN1C=C(C=C1C(=O)N2CCCS2(=O)=O)Br",
"C1COCCC1S(=O)(=O)NC2=C(C=CC=N2)Br",
... | [
0.11523899435997009,
0.11321587860584259,
0.11051606386899948,
0.10886672139167786,
0.10700146108865738,
0.1051991730928421,
0.10503917187452316,
0.10405309498310089,
0.10337884724140167,
0.10114314407110214,
0.100094273686409,
0.099665068089962,
0.09829027950763702,
0.09798060357570648,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,818 | test | C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O | [M-H]- | null | null | 259.07357 | 20 | null | null | 107 | 141 | 0.044168 | CC1C(OC(C1O)N2C=C(C(=O)NC2=O)F)CO | 0.101635 | [
"CC1C(OC(C1O)N2C=C(C(=O)NC2=O)F)CO",
"CN1C(=O)C=CN(C1=O)C2C(C(C(O2)CO)F)O",
"CC1C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)OC",
"CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CF)O)O",
"CC1C(C(C(O1)N2C=C(C(=O)N(C2=O)C)F)O)O",
"CC(C1C(C(C(O1)N2C=CC(=O)NC2=O)F)O)O",
"CC1(C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)O)C",
"CC1C(C(C(O1)CN2C=C(C(=O)NC... | [
0.10163545608520508,
0.09433722496032715,
0.0934256762266159,
0.09286390990018845,
0.09188750386238098,
0.09077951312065125,
0.09054569900035858,
0.08973876386880875,
0.08937724679708481,
0.08916990458965302,
0.08847318589687347,
0.0867888405919075,
0.08675821125507355,
0.08560611307621002... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,819 | test | C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O | [M-H]- | null | null | 259.07357 | 20 | null | null | 108 | 141 | 0.036726 | CC1C(OC(C1O)N2C=C(C(=O)NC2=O)F)CO | 0.100015 | [
"CC1C(OC(C1O)N2C=C(C(=O)NC2=O)F)CO",
"CC1C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)OC",
"CN1C(=O)C=CN(C1=O)C2C(C(C(O2)CO)F)O",
"CC(C1C(C(C(O1)N2C=CC(=O)NC2=O)F)O)O",
"CC1C(C(C(O1)N2C=C(C(=O)N(C2=O)C)F)O)O",
"CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CF)O)O",
"CC1(C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)O)C",
"C1C(C(C(O1)N2C(=O)C=CNC2=O... | [
0.10001478344202042,
0.09106074273586273,
0.0908576175570488,
0.08966026455163956,
0.0888369232416153,
0.08816520869731903,
0.08803775161504745,
0.08745162189006805,
0.08730977028608322,
0.0870901495218277,
0.08484993875026703,
0.084235779941082,
0.08346080780029297,
0.08287426084280014,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,820 | test | C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O | [M-H]- | null | null | 259.07357 | 60 | null | null | 108 | 141 | 0.048471 | CC1C(OC(C1O)N2C=C(C(=O)NC2=O)F)CO | 0.1071 | [
"CC1C(OC(C1O)N2C=C(C(=O)NC2=O)F)CO",
"CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CF)O)O",
"CC1C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)OC",
"CN1C(=O)C=CN(C1=O)C2C(C(C(O2)CO)F)O",
"CC1C(C(C(O1)N2C=C(C(=O)N(C2=O)C)F)O)O",
"CC1(C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)O)C",
"CC(C1C(C(C(O1)N2C=CC(=O)NC2=O)F)O)O",
"CC1C(C(C(O1)CN2C=C(C(=O)NC... | [
0.10709986835718155,
0.09985971450805664,
0.09962321072816849,
0.0992610901594162,
0.09856554865837097,
0.09670403599739075,
0.0964536964893341,
0.09534800797700882,
0.09441119432449341,
0.0933389812707901,
0.09279012680053711,
0.09209532290697098,
0.09155410528182983,
0.09132058173418045,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,821 | test | C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O | [M-H]- | null | null | 259.07357 | 15 | null | null | 108 | 141 | 0.026464 | CC1C(OC(C1O)N2C=C(C(=O)NC2=O)F)CO | 0.090836 | [
"CC1C(OC(C1O)N2C=C(C(=O)NC2=O)F)CO",
"CC1C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)OC",
"CC(C1C(C(C(O1)N2C=CC(=O)NC2=O)F)O)O",
"CC1(C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)O)C",
"CN1C(=O)C=CN(C1=O)C2C(C(C(O2)CO)F)O",
"CC1C(C(C(O1)N2C=C(C(=O)N(C2=O)C)F)O)O",
"C1C(C(C(O1)N2C(=O)C=CNC2=O)F)(CCO)O",
"CC1C(C(C(O1)CN2C=C(C(=O)NC... | [
0.09083609282970428,
0.08057993650436401,
0.07933443039655685,
0.07818230986595154,
0.07806354761123657,
0.07789558172225952,
0.07724647223949432,
0.07691904157400131,
0.07628481835126877,
0.07539232075214386,
0.07425107806921005,
0.07412214577198029,
0.07220196723937988,
0.070856206119060... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,822 | test | C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O | [M-H]- | null | null | 259.07357 | 20 | null | null | 109 | 141 | 0.035277 | CC1C(OC(C1O)N2C=C(C(=O)NC2=O)F)CO | 0.101304 | [
"CC1C(OC(C1O)N2C=C(C(=O)NC2=O)F)CO",
"CC1C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)OC",
"C1C(C(C(O1)N2C(=O)C=CNC2=O)F)(CCO)O",
"C1C(C(C(O1)CCO)N2C=C(C(=O)NC2=O)F)O",
"CC1C(C(C(O1)N2C=C(C(=O)N(C2=O)C)F)O)O",
"CC1C(C(C(O1)CN2C=C(C(=O)NC2=O)F)O)O",
"CCC1C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)O",
"CC1(C(C(C(O1)N2C=C(C(=O)NC2=... | [
0.10130419582128525,
0.09045926481485367,
0.08871927857398987,
0.08743201196193695,
0.08718407154083252,
0.08629339933395386,
0.08588156849145889,
0.08587195724248886,
0.08548866212368011,
0.08396327495574951,
0.08063829690217972,
0.08056951314210892,
0.08029882609844208,
0.080238200724124... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,823 | test | C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O | [M+Cl]- | null | null | 295.05025 | 20 | null | null | 106 | 141 | 0.00361 | CC(C1C(C(C(O1)N2C=CC(=O)NC2=O)F)O)O | 0.085037 | [
"CC(C1C(C(C(O1)N2C=CC(=O)NC2=O)F)O)O",
"CC1C(OC(C1O)N2C=C(C(=O)NC2=O)F)CO",
"CN1C(=O)C=CN(C1=O)C2C(C(C(O2)CO)F)O",
"CC1C(C(C(O1)N2C=C(C(=O)N(C2=O)C)F)O)O",
"CC1C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)OC",
"CC1(C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)O)C",
"CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CF)O)O",
"CC1CN(C(=O)NC1=O)C2=C(C(C(... | [
0.08503654599189758,
0.0837237685918808,
0.07715214043855667,
0.075421042740345,
0.07518963515758514,
0.07441817969083786,
0.07340826094150543,
0.07304584234952927,
0.07259639352560043,
0.07113306224346161,
0.07092121243476868,
0.07032950967550278,
0.06966757774353027,
0.06959594786167145,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,824 | test | C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O | [M+Cl]- | null | null | 295.05025 | 20 | null | null | 106 | 141 | -0.010023 | CC(C1C(C(C(O1)N2C=CC(=O)NC2=O)F)O)O | 0.073578 | [
"CC(C1C(C(C(O1)N2C=CC(=O)NC2=O)F)O)O",
"CC1C(OC(C1O)N2C=C(C(=O)NC2=O)F)CO",
"CN1C(=O)C=CN(C1=O)C2C(C(C(O2)CO)F)O",
"CC1C(C(C(O1)N2C=C(C(=O)N(C2=O)C)F)O)O",
"CC1(C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)O)C",
"CC1CN(C(=O)NC1=O)C2=C(C(C(O2)CO)O)F",
"CC1(C(C(OC1N2C=CC(=O)NC2=O)CF)O)O",
"CC1C(C(C(O1)N2C=C(C(=O)NC2=O... | [
0.07357761263847351,
0.07041721045970917,
0.0635925680398941,
0.06166471540927887,
0.06138746440410614,
0.06112033128738403,
0.06098631024360657,
0.06097837910056114,
0.05923154577612877,
0.05888580158352852,
0.058870766311883926,
0.05818771943449974,
0.057550735771656036,
0.05749646574258... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,825 | test | C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O | [M+Cl]- | null | null | 295.05025 | 60 | null | null | 110 | 141 | 0.047301 | CC1C(OC(C1O)N2C=C(C(=O)NC2=O)F)CO | 0.130397 | [
"CC1C(OC(C1O)N2C=C(C(=O)NC2=O)F)CO",
"CC1C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)OC",
"CC1C(C(C(O1)N2C=C(C(=O)N(C2=O)C)F)O)O",
"C1C(C(C(O1)N2C(=O)C=CNC2=O)F)(CCO)O",
"CC1C(C(C(O1)CN2C=C(C(=O)NC2=O)F)O)O",
"CCC1C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)O",
"C1C(C(C(O1)CCO)N2C=C(C(=O)NC2=O)F)O",
"CC1(C(C(C(O1)N2C=C(C(=O)NC2=... | [
0.13039734959602356,
0.12046195566654205,
0.11736904084682465,
0.11608550697565079,
0.11562295258045197,
0.11538513749837875,
0.11519332975149155,
0.11193789541721344,
0.110158272087574,
0.10873646289110184,
0.10861950367689133,
0.10836070030927658,
0.1082858145236969,
0.10821903496980667,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,826 | test | C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O | [M+Cl]- | null | null | 295.05025 | 15 | null | null | 107 | 141 | -0.018642 | CC(C1C(C(C(O1)N2C=CC(=O)NC2=O)F)O)O | 0.060124 | [
"CC(C1C(C(C(O1)N2C=CC(=O)NC2=O)F)O)O",
"CC1C(OC(C1O)N2C=C(C(=O)NC2=O)F)CO",
"CC1(C(C(OC1N2C=CC(=O)NC2=O)CF)O)O",
"CC1(C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)O)C",
"CC1C(C(C(O1)N2C=C(C(=O)N(C2=O)C)F)O)O",
"CC1CN(C(=O)NC1=O)C2=C(C(C(O2)CO)O)F",
"CN1C(=O)C=CN(C1=O)C2C(C(C(O2)CO)F)O",
"CC1C(C(C(O1)N2C=C(C(=O)NC2=O... | [
0.06012416630983353,
0.059061966836452484,
0.05096573010087013,
0.04975071921944618,
0.04957014322280884,
0.04930755868554115,
0.04921342059969902,
0.04831032454967499,
0.04714898765087128,
0.046688929200172424,
0.04478771612048149,
0.04467592388391495,
0.04421031102538109,
0.0440334938466... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,827 | test | C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O | [M+Cl]- | null | null | 295.05025 | 20 | null | null | 106 | 141 | -0.017892 | CC(C1C(C(C(O1)N2C=CC(=O)NC2=O)F)O)O | 0.06635 | [
"CC(C1C(C(C(O1)N2C=CC(=O)NC2=O)F)O)O",
"CC1C(OC(C1O)N2C=C(C(=O)NC2=O)F)CO",
"CC1(C(C(OC1N2C=CC(=O)NC2=O)CF)O)O",
"CC1(C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)O)C",
"C1C(C(OC1N2C=C(C3C(O3)NC2=O)F)CO)O",
"CC1C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)OC",
"CC1C(C(C(O1)N2C=C(C(=O)N(C2=O)C)F)O)O",
"CC1CN(C(=O)NC1=O)C2=C(C(C(O2)... | [
0.06634984910488129,
0.06323356926441193,
0.0564168244600296,
0.054554909467697144,
0.05425314977765083,
0.0536668486893177,
0.05341053381562233,
0.05330595374107361,
0.0521777905523777,
0.05199887976050377,
0.051988691091537476,
0.05143515020608902,
0.04993467032909393,
0.0497993379831314... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,828 | test | C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O | [M+FA]- | null | null | 305.07905 | 20 | null | null | 106 | 141 | 0.017686 | CC(C1C(C(C(O1)N2C=CC(=O)NC2=O)F)O)O | 0.09606 | [
"CC(C1C(C(C(O1)N2C=CC(=O)NC2=O)F)O)O",
"CC1C(OC(C1O)N2C=C(C(=O)NC2=O)F)CO",
"CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CF)O)O",
"CN1C(=O)C=CN(C1=O)C2C(C(C(O2)CO)F)O",
"CC1C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)OC",
"CC1C(C(C(O1)N2C=C(C(=O)N(C2=O)C)F)O)O",
"CC1(C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)O)C",
"CC1C(C(C(O1)CN2C=C(C(=O)NC... | [
0.09606008976697922,
0.09535380452871323,
0.0889282375574112,
0.08857008814811707,
0.08829731494188309,
0.08788662403821945,
0.08692651987075806,
0.08497760444879532,
0.08466200530529022,
0.08439444750547409,
0.08424298465251923,
0.0831114649772644,
0.08190514147281647,
0.08186135441064835... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,829 | test | C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O | [M+FA]- | null | null | 305.07905 | 20 | null | null | 104 | 141 | 0.006298 | CC(C1C(C(C(O1)N2C=CC(=O)NC2=O)F)O)O | 0.084131 | [
"CC(C1C(C(C(O1)N2C=CC(=O)NC2=O)F)O)O",
"CC1C(OC(C1O)N2C=C(C(=O)NC2=O)F)CO",
"CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CF)O)O",
"CN1C(=O)C=CN(C1=O)C2C(C(C(O2)CO)F)O",
"C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)CF)O",
"C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)CF",
"CC1(C(C(OC1N2C=CC(=O)NC2=O)CF)O)O",
"CC1(C(C(C(O1)N2C=C(C(=O)NC2=O)F)... | [
0.08413109183311462,
0.07917581498622894,
0.0770348533987999,
0.07402218878269196,
0.07394775748252869,
0.07387231290340424,
0.07314951717853546,
0.07282331585884094,
0.07241380959749222,
0.07207007706165314,
0.07148544490337372,
0.06995739042758942,
0.06955699622631073,
0.0690655857324600... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,830 | test | C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O | [M+FA]- | null | null | 305.07905 | 60 | null | null | 107 | 141 | 0.037983 | CC1C(OC(C1O)N2C=C(C(=O)NC2=O)F)CO | 0.105306 | [
"CC1C(OC(C1O)N2C=C(C(=O)NC2=O)F)CO",
"CC1C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)OC",
"CC(C1C(C(C(O1)N2C=CC(=O)NC2=O)F)O)O",
"CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CF)O)O",
"CC1C(C(C(O1)N2C=C(C(=O)N(C2=O)C)F)O)O",
"CN1C(=O)C=CN(C1=O)C2C(C(C(O2)CO)F)O",
"CC1(C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)O)C",
"CC1C(C(C(O1)CN2C=C(C(=O)NC... | [
0.10530561208724976,
0.0977640375494957,
0.09768510609865189,
0.0975533053278923,
0.09734857082366943,
0.09559769928455353,
0.09551993757486343,
0.09347092360258102,
0.09068503975868225,
0.09031491726636887,
0.08909904211759567,
0.08847268670797348,
0.08797429502010345,
0.08782710134983063... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,831 | test | C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O | [M+FA]- | null | null | 305.07905 | 15 | null | null | 106 | 141 | -0.01708 | CC(C1C(C(C(O1)N2C=CC(=O)NC2=O)F)O)O | 0.063244 | [
"CC(C1C(C(C(O1)N2C=CC(=O)NC2=O)F)O)O",
"CC1C(OC(C1O)N2C=C(C(=O)NC2=O)F)CO",
"CC1(C(C(OC1N2C=CC(=O)NC2=O)CF)O)O",
"CC1(C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)O)C",
"CC1C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)OC",
"CC1C(C(C(O1)N2C=C(C(=O)N(C2=O)C)F)O)O",
"CC1CN(C(=O)NC1=O)C2=C(C(C(O2)CO)O)F",
"CC1C(C(C(O1)CN2C=C(C(=O)NC2=... | [
0.06324398517608643,
0.060557421296834946,
0.05383482575416565,
0.05219194293022156,
0.05143493041396141,
0.050285737961530685,
0.05014719441533089,
0.049003466963768005,
0.048723429441452026,
0.048385508358478546,
0.048259127885103226,
0.04817674681544304,
0.04771462827920914,
0.047545503... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,832 | test | C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O | [M+FA]- | null | null | 305.07905 | 20 | null | null | 106 | 141 | -0.009492 | CC(C1C(C(C(O1)N2C=CC(=O)NC2=O)F)O)O | 0.071256 | [
"CC(C1C(C(C(O1)N2C=CC(=O)NC2=O)F)O)O",
"CC1C(OC(C1O)N2C=C(C(=O)NC2=O)F)CO",
"CC1(C(C(OC1N2C=CC(=O)NC2=O)CF)O)O",
"CC1(C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)O)C",
"CC1C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)OC",
"CC1C(C(C(O1)N2C=C(C(=O)N(C2=O)C)F)O)O",
"CC1CN(C(=O)NC1=O)C2=C(C(C(O2)CO)O)F",
"CC1C(C(C(O1)CN2C=C(C(=O)NC2=... | [
0.07125584781169891,
0.06950516998767853,
0.06240636482834816,
0.061149295419454575,
0.0604458749294281,
0.05972720682621002,
0.05884106084704399,
0.05819280818104744,
0.0579352006316185,
0.0571257621049881,
0.05701041594147682,
0.056209273636341095,
0.0560167171061039,
0.05563489347696304... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,833 | test | Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O | [M+FA]- | null | null | 305.07905 | 20 | null | null | 1 | 141 | 0.093388 | Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O | 0.093388 | [
"Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O",
"CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CF)O)O",
"CC(C1C(C(C(O1)N2C=CC(=O)NC2=O)F)O)O",
"CC1C(OC(C1O)N2C=C(C(=O)NC2=O)F)CO",
"CN1C(=O)C=CN(C1=O)C2C(C(C(O2)CO)F)O",
"CC1(C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)O)C",
"C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)CF)O",
"CC1(C(C(OC1... | [
0.0933883860707283,
0.07746366411447525,
0.07489773631095886,
0.07355786859989166,
0.0693117156624794,
0.0687955990433693,
0.06863848119974136,
0.06793612986803055,
0.06783447414636612,
0.06728465855121613,
0.06719387322664261,
0.06688080728054047,
0.06344703584909439,
0.06328669935464859,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,834 | test | Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O | [M+FA]- | null | null | 305.07905 | 20 | null | null | 1 | 141 | 0.080864 | Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O | 0.080864 | [
"Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O",
"CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CF)O)O",
"CC(C1C(C(C(O1)N2C=CC(=O)NC2=O)F)O)O",
"C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)CF)O",
"CC1(C(C(OC1N2C=CC(=O)NC2=O)CF)O)O",
"C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)CF",
"CC1C(OC(C1O)N2C=C(C(=O)NC2=O)F)CO",
"CN1C(=O)C=CN(C1... | [
0.0808640867471695,
0.06921131908893585,
0.06686066091060638,
0.06173126399517059,
0.06097293272614479,
0.06084587052464485,
0.06038094311952591,
0.059402018785476685,
0.057966746389865875,
0.05782540515065193,
0.05581105500459671,
0.0554654598236084,
0.05492100864648819,
0.054699596017599... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,835 | test | Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O | [M+FA]- | null | null | 305.07905 | 60 | null | null | 1 | 141 | 0.086741 | Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O | 0.086741 | [
"Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O",
"CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CF)O)O",
"CC(C1C(C(C(O1)N2C=CC(=O)NC2=O)F)O)O",
"CC1C(OC(C1O)N2C=C(C(=O)NC2=O)F)CO",
"C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)CF)O",
"CN1C(=O)C=CN(C1=O)C2C(C(C(O2)CO)F)O",
"CC1(C(C(OC1N2C=CC(=O)NC2=O)CF)O)O",
"CC1(C(C(C(O1)N2... | [
0.08674050867557526,
0.07320819795131683,
0.06586094200611115,
0.06398206949234009,
0.0612681582570076,
0.06125616282224655,
0.061157748103141785,
0.06115080043673515,
0.06029372662305832,
0.059951916337013245,
0.05920247733592987,
0.05806110054254532,
0.055281348526477814,
0.0543101206421... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,836 | test | Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O | [M+FA]- | null | null | 305.07905 | 15 | null | null | 1 | 141 | 0.066964 | Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O | 0.066964 | [
"Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O",
"CC(C1C(C(C(O1)N2C=CC(=O)NC2=O)F)O)O",
"CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CF)O)O",
"CC1(C(C(OC1N2C=CC(=O)NC2=O)CF)O)O",
"C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)CF)O",
"C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)CF",
"CC1C(OC(C1O)N2C=C(C(=O)NC2=O)F)CO",
"CC1=CCN2CC1N(C2... | [
0.06696425378322601,
0.05772385373711586,
0.0574178546667099,
0.052477143704891205,
0.0515485480427742,
0.051330000162124634,
0.04923791438341141,
0.048233579844236374,
0.04809202998876572,
0.04757044464349747,
0.0471600741147995,
0.046215396374464035,
0.04534837231040001,
0.04506390914320... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,837 | test | Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O | [M+FA]- | null | null | 305.07905 | 20 | null | null | 1 | 141 | 0.080111 | Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O | 0.080111 | [
"Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O",
"CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CF)O)O",
"CC(C1C(C(C(O1)N2C=CC(=O)NC2=O)F)O)O",
"CC1C(OC(C1O)N2C=C(C(=O)NC2=O)F)CO",
"CC1(C(C(OC1N2C=CC(=O)NC2=O)CF)O)O",
"CN1C(=O)C=CN(C1=O)C2C(C(C(O2)CO)F)O",
"CC1(C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)O)C",
"C1=CN(C(=O)NC... | [
0.08011148869991302,
0.06497486680746078,
0.06473644822835922,
0.06189487874507904,
0.05838249251246452,
0.05806511640548706,
0.05738501623272896,
0.056949861347675323,
0.05679818242788315,
0.05669454485177994,
0.055170007050037384,
0.05461197346448898,
0.05253813415765762,
0.0517473518848... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,838 | test | Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O | [M+FA]- | null | null | 305.07905 | 20 | null | null | 1 | 141 | 0.088439 | Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O | 0.088439 | [
"Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O",
"CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CF)O)O",
"CC(C1C(C(C(O1)N2C=CC(=O)NC2=O)F)O)O",
"CC1C(OC(C1O)N2C=C(C(=O)NC2=O)F)CO",
"C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)CF)O",
"CC1(C(C(OC1N2C=CC(=O)NC2=O)CF)O)O",
"C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)CF",
"CC1(C(C(C(O1)N2... | [
0.08843907713890076,
0.07540905475616455,
0.07163428515195847,
0.06706809252500534,
0.0657830759882927,
0.06558708846569061,
0.06506402045488358,
0.06422916054725647,
0.06398925185203552,
0.06322712451219559,
0.062097497284412384,
0.06118449941277504,
0.059867192059755325,
0.05787153169512... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,839 | test | Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O | [M+FA]- | null | null | 305.07905 | 20 | null | null | 1 | 141 | 0.080132 | Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O | 0.080132 | [
"Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O",
"CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CF)O)O",
"CC(C1C(C(C(O1)N2C=CC(=O)NC2=O)F)O)O",
"C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)CF)O",
"CC1(C(C(OC1N2C=CC(=O)NC2=O)CF)O)O",
"C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)CF",
"CC1C(OC(C1O)N2C=C(C(=O)NC2=O)F)CO",
"CN1C(=O)C=CN(C1... | [
0.08013205230236053,
0.06973934173583984,
0.06661072373390198,
0.06166106462478638,
0.06117325276136398,
0.060818783938884735,
0.059067051857709885,
0.05817340686917305,
0.05735691636800766,
0.057279396802186966,
0.05583200231194496,
0.05473899841308594,
0.05461375042796135,
0.053673110902... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,840 | test | Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O | [M+FA]- | null | null | 305.07905 | 60 | null | null | 1 | 141 | 0.084143 | Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O | 0.084143 | [
"Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O",
"CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CF)O)O",
"CC(C1C(C(C(O1)N2C=CC(=O)NC2=O)F)O)O",
"CC1C(OC(C1O)N2C=C(C(=O)NC2=O)F)CO",
"C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)CF)O",
"CC1(C(C(OC1N2C=CC(=O)NC2=O)CF)O)O",
"C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)CF",
"CC1(C(C(C(O1)N2... | [
0.08414250612258911,
0.07167243957519531,
0.06348331272602081,
0.06013733148574829,
0.05993203818798065,
0.05941097438335419,
0.058781884610652924,
0.05818994715809822,
0.058150697499513626,
0.05750051885843277,
0.055773116648197174,
0.0545048713684082,
0.053184136748313904,
0.052156917750... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,841 | test | Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O | [M+FA]- | null | null | 305.07905 | 15 | null | null | 1 | 141 | 0.071796 | Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O | 0.071796 | [
"Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O",
"CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CF)O)O",
"CC(C1C(C(C(O1)N2C=CC(=O)NC2=O)F)O)O",
"CC1(C(C(OC1N2C=CC(=O)NC2=O)CF)O)O",
"C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)CF)O",
"C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)CF",
"CC1C(OC(C1O)N2C=C(C(=O)NC2=O)F)CO",
"CC1=CCN2CC1N(C2... | [
0.07179621607065201,
0.06342656910419464,
0.06245041266083717,
0.057359740138053894,
0.056679271161556244,
0.05629942938685417,
0.053061239421367645,
0.05224708467721939,
0.05218286067247391,
0.0518372468650341,
0.051648177206516266,
0.049706246703863144,
0.04921175539493561,
0.04856511205... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,842 | test | Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O | [M+FA]- | null | null | 305.07905 | 20 | null | null | 1 | 141 | 0.083637 | Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O | 0.083637 | [
"Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O",
"CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CF)O)O",
"CC(C1C(C(C(O1)N2C=CC(=O)NC2=O)F)O)O",
"CC1C(OC(C1O)N2C=C(C(=O)NC2=O)F)CO",
"CC1(C(C(OC1N2C=CC(=O)NC2=O)CF)O)O",
"CN1C(=O)C=CN(C1=O)C2C(C(C(O2)CO)F)O",
"C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)CF)O",
"CC1(C(C(C(O1)N2... | [
0.0836368277668953,
0.0700111985206604,
0.06901039183139801,
0.06496439129114151,
0.06276512145996094,
0.06150558963418007,
0.06136050820350647,
0.061145685613155365,
0.06113924831151962,
0.060237810015678406,
0.05925833433866501,
0.05843276530504227,
0.056519195437431335,
0.05526332929730... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,843 | test | C[C@@]1(F)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O | [M-H]- | null | null | 259.07357 | 30 | null | null | 10 | 141 | 0.083784 | CC1C(OC(C1O)N2C=C(C(=O)NC2=O)F)CO | 0.09589 | [
"CC1C(OC(C1O)N2C=C(C(=O)NC2=O)F)CO",
"CCC1C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)O",
"C1C(C(C(O1)N2C(=O)C=CNC2=O)F)(CCO)O",
"CC1C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)OC",
"COC1(CCOC1)CN2C(=C(C(=O)NC2=O)F)O",
"C1C(C(C(O1)CCO)N2C=C(C(=O)NC2=O)F)O",
"CN1C(=O)C=CN(C1=O)C2C(C(C(O2)CO)F)O",
"CC(=O)OCCOCCN1C=C(C(=O)NC1=O)F",... | [
0.09588972479104996,
0.08766596019268036,
0.08749612420797348,
0.0866129994392395,
0.08639591932296753,
0.08625518530607224,
0.08528006076812744,
0.08490245789289474,
0.08389643579721451,
0.08378439396619797,
0.08288264274597168,
0.08258885145187378,
0.0824967473745346,
0.08077145367860794... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,844 | test | C[C@@]1(F)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O | [M-H]- | null | null | 259.07357 | 30 | null | null | 10 | 141 | 0.089342 | CC1C(OC(C1O)N2C=C(C(=O)NC2=O)F)CO | 0.1032 | [
"CC1C(OC(C1O)N2C=C(C(=O)NC2=O)F)CO",
"CC(=O)OCCOCCN1C=C(C(=O)NC1=O)F",
"C1C(C(C(O1)N2C(=O)C=CNC2=O)F)(CCO)O",
"COC1(CCOC1)CN2C(=C(C(=O)NC2=O)F)O",
"CCC1C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)O",
"COOCC1CC(C(O1)N2C=CC(=O)NC2=O)F",
"C1C(C(C(O1)CCO)N2C=C(C(=O)NC2=O)F)O",
"CC1C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)OC",
"... | [
0.10319998115301132,
0.10262387990951538,
0.0969150960445404,
0.09665769338607788,
0.09555581957101822,
0.0955030545592308,
0.09529075026512146,
0.09309099614620209,
0.08954966068267822,
0.0893421545624733,
0.08902303129434586,
0.08900795131921768,
0.08892474323511124,
0.08866145461797714,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,845 | test | C[C@@]1(F)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O | [M-H]- | null | null | 259.07357 | 60 | null | null | 15 | 141 | 0.089654 | CC1C(OC(C1O)N2C=C(C(=O)NC2=O)F)CO | 0.103643 | [
"CC1C(OC(C1O)N2C=C(C(=O)NC2=O)F)CO",
"CC(=O)OCCOCCN1C=C(C(=O)NC1=O)F",
"COC1(CCOC1)CN2C(=C(C(=O)NC2=O)F)O",
"COOCC1CC(C(O1)N2C=CC(=O)NC2=O)F",
"CCC1C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)O",
"C1C(C(C(O1)N2C(=O)C=CNC2=O)F)(CCO)O",
"C1C(C(C(O1)CCO)N2C=C(C(=O)NC2=O)F)O",
"CC1C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)OC",
"... | [
0.10364263504743576,
0.1033637672662735,
0.09813699126243591,
0.09712973237037659,
0.09701044857501984,
0.09648048877716064,
0.09481868892908096,
0.09467756748199463,
0.09169287234544754,
0.09159903228282928,
0.09108287841081619,
0.0905364602804184,
0.08994384109973907,
0.0896640196442604,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
502,846 | test | C[C@@]1(F)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O | [M-H]- | null | null | 259.07357 | 20 | null | null | 9 | 141 | 0.086346 | CC1C(OC(C1O)N2C=C(C(=O)NC2=O)F)CO | 0.10063 | [
"CC1C(OC(C1O)N2C=C(C(=O)NC2=O)F)CO",
"C1C(C(C(O1)N2C(=O)C=CNC2=O)F)(CCO)O",
"CC(=O)OCCOCCN1C=C(C(=O)NC1=O)F",
"C1C(C(C(O1)CCO)N2C=C(C(=O)NC2=O)F)O",
"CCC1C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)O",
"COC1(CCOC1)CN2C(=C(C(=O)NC2=O)F)O",
"CC1C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)OC",
"COOCC1CC(C(O1)N2C=CC(=O)NC2=O)F",
"... | [
0.10063014924526215,
0.09325861930847168,
0.09306555986404419,
0.09196896851062775,
0.09148188680410385,
0.09112535417079926,
0.08988964557647705,
0.08663588762283325,
0.08634580671787262,
0.08547637611627579,
0.08522790670394897,
0.08508007973432541,
0.084808848798275,
0.08452299982309341... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
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