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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
506,447 | test | O=C(O)c1cc(Oc2c(F)cc(F)cc2)ncc1 | [M-H]- | null | null | 250.03212 | 30 | null | null | 1 | 209 | 0.077645 | O=C(O)c1cc(Oc2c(F)cc(F)cc2)ncc1 | 0.077645 | [
"O=C(O)c1cc(Oc2c(F)cc(F)cc2)ncc1",
"C1=CC(=C(C=C1F)F)C(=O)C2=CNC(=C2)C(=O)O",
"C1=C(C=C(C=C1F)F)C(=O)C2=CNC(=C2)C(=O)O",
"C1=CC(=C(C=C1NC(=O)C2=COC(=O)C=C2)F)F",
"C1=CC(=C(C=C1F)F)C2=CC(=CNC2=O)C(=O)O",
"C1=CN(C(=O)C(=C1)C(=O)O)C2=C(C=C(C=C2)F)F",
"C1=CC(=C(C=C1F)C2=CC(=CNC2=O)C(=O)O)F",
"C=CN1C=C(C(=... | [
0.07764478027820587,
0.07697536796331406,
0.07453514635562897,
0.07333686947822571,
0.07138467580080032,
0.07060278207063675,
0.06974775344133377,
0.0697021335363388,
0.06946416944265366,
0.0692661851644516,
0.0681299939751625,
0.06726741790771484,
0.06686217337846756,
0.06668040156364441,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,448 | test | O=C(O)c1cc(Oc2c(F)cc(F)cc2)ncc1 | [M-H]- | null | null | 250.03212 | 60 | null | null | 10 | 209 | 0.073115 | C1=CC(=C(C=C1F)F)C(=O)C2=CNC(=C2)C(=O)O | 0.083072 | [
"C1=CC(=C(C=C1F)F)C(=O)C2=CNC(=C2)C(=O)O",
"C1=CC(=C(C=C1NC(=O)C2=COC(=O)C=C2)F)F",
"C1=C(C=C(C=C1F)F)C(=O)C2=CNC(=C2)C(=O)O",
"C1=CC(=C(C=C1F)F)C2=CC(=CNC2=O)C(=O)O",
"C1=CC(=C(C(=C1)F)NC(=O)C2=COC(=O)C=C2)F",
"C1=C(C=C(C=C1F)F)C2=CC(=CNC2=O)C(=O)O",
"C1=CC(=C(C=C1F)F)NC(=O)C2=COC(=O)C=C2",
"C1=CN(C(... | [
0.08307193219661713,
0.08016427606344223,
0.07871095836162567,
0.07724079489707947,
0.07633370906114578,
0.07516178488731384,
0.07514350861310959,
0.07484769821166992,
0.0745273008942604,
0.07311461865901947,
0.07240627706050873,
0.07150528579950333,
0.07133802771568298,
0.0712909400463104... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,449 | test | O=C(O)c1cc(Oc2c(F)cc(F)cc2)ncc1 | [M-H]- | null | null | 250.03212 | 15 | null | null | 1 | 209 | 0.111557 | O=C(O)c1cc(Oc2c(F)cc(F)cc2)ncc1 | 0.111557 | [
"O=C(O)c1cc(Oc2c(F)cc(F)cc2)ncc1",
"C=CN1C=C(C(=O)C2=C1C=C(C=C2F)F)C(=O)O",
"C1=CC=C2C(=C1)C=CN=C2C(=O)C(C(=O)O)(F)F",
"CC1N2C=C(C(=O)C3=CC(=C(C(=C32)O1)F)F)C=O",
"C=CN1C=C(C(=O)C2=CC(=C(C=C21)F)F)C(=O)O",
"C=CN1C2=CC(=C(C=C2C(=O)C=C1C(=O)O)F)F",
"C1CN2C=C(C(=O)C3=CC(=C(C1=C32)F)F)C(=O)O",
"C1C2=C(C(=... | [
0.11155713349580765,
0.08690723031759262,
0.0742051973938942,
0.07023303210735321,
0.07012909650802612,
0.06791696697473526,
0.06702045351266861,
0.06192340329289436,
0.06134085729718208,
0.06124158576130867,
0.05903616547584534,
0.057944778352975845,
0.0572252981364727,
0.0563039071857929... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,450 | test | O=C(O)c1cc(Oc2c(F)cc(F)cc2)ncc1 | [M-H]- | null | null | 250.03212 | 20 | null | null | 1 | 209 | 0.101449 | O=C(O)c1cc(Oc2c(F)cc(F)cc2)ncc1 | 0.101449 | [
"O=C(O)c1cc(Oc2c(F)cc(F)cc2)ncc1",
"C=CN1C=C(C(=O)C2=C1C=C(C=C2F)F)C(=O)O",
"C=CN1C=C(C(=O)C2=CC(=C(C=C21)F)F)C(=O)O",
"C1=CC=C2C(=C1)C=CN=C2C(=O)C(C(=O)O)(F)F",
"C1=C(C=C(C=C1F)F)C(=O)C2=CNC(=C2)C(=O)O",
"CC1N2C=C(C(=O)C3=CC(=C(C(=C32)O1)F)F)C=O",
"C1=CN(C(=O)C(=C1)C(=O)O)C2=C(C=C(C=C2)F)F",
"C1=CC(=... | [
0.10144918411970139,
0.08214724808931351,
0.0730467215180397,
0.07270985841751099,
0.07096324861049652,
0.07048533111810684,
0.06909626722335815,
0.06892517954111099,
0.06877189874649048,
0.06842127442359924,
0.06801112741231918,
0.06768371909856796,
0.06693053245544434,
0.0666848719120025... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,451 | test | O=C(O)c1cc(Oc2c(F)cc(F)cc2)ncc1 | [M-H]- | null | null | 250.03212 | 60 | null | null | 10 | 209 | 0.073088 | C1=CC(=C(C=C1F)F)C(=O)C2=CNC(=C2)C(=O)O | 0.08304 | [
"C1=CC(=C(C=C1F)F)C(=O)C2=CNC(=C2)C(=O)O",
"C1=CC(=C(C=C1NC(=O)C2=COC(=O)C=C2)F)F",
"C1=C(C=C(C=C1F)F)C(=O)C2=CNC(=C2)C(=O)O",
"C1=CC(=C(C=C1F)F)C2=CC(=CNC2=O)C(=O)O",
"C1=CC(=C(C(=C1)F)NC(=O)C2=COC(=O)C=C2)F",
"C1=CC(=C(C=C1F)F)NC(=O)C2=COC(=O)C=C2",
"C1=C(C=C(C=C1F)F)C2=CC(=CNC2=O)C(=O)O",
"C1=CN(C(... | [
0.08304011821746826,
0.08013916015625,
0.07866931706666946,
0.07719746232032776,
0.07631225883960724,
0.07512456923723221,
0.07511898875236511,
0.07482226192951202,
0.07447966188192368,
0.07308756560087204,
0.07236531376838684,
0.07148749381303787,
0.07129359245300293,
0.07125303149223328,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,452 | test | O=C(O)c1cc(Oc2c(F)cc(F)cc2)ncc1 | [M-H]- | null | null | 250.03212 | 20 | null | null | 1 | 209 | 0.101446 | O=C(O)c1cc(Oc2c(F)cc(F)cc2)ncc1 | 0.101446 | [
"O=C(O)c1cc(Oc2c(F)cc(F)cc2)ncc1",
"C=CN1C=C(C(=O)C2=C1C=C(C=C2F)F)C(=O)O",
"C=CN1C=C(C(=O)C2=CC(=C(C=C21)F)F)C(=O)O",
"C1=CC=C2C(=C1)C=CN=C2C(=O)C(C(=O)O)(F)F",
"C1=C(C=C(C=C1F)F)C(=O)C2=CNC(=C2)C(=O)O",
"CC1N2C=C(C(=O)C3=CC(=C(C(=C32)O1)F)F)C=O",
"C1=CN(C(=O)C(=C1)C(=O)O)C2=C(C=C(C=C2)F)F",
"C1=CC(=... | [
0.10144583135843277,
0.08214028179645538,
0.07303912192583084,
0.07270709425210953,
0.07096515595912933,
0.07048492878675461,
0.06909757107496262,
0.06892288476228714,
0.06877464056015015,
0.06842625886201859,
0.0680115818977356,
0.06768117100000381,
0.06693116575479507,
0.0666849389672279... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,453 | test | O=C(O)c1cc(Oc2c(F)cc(F)cc2)ncc1 | [M+H]+ | null | null | 252.04668 | 20 | null | null | 1 | 209 | 0.123494 | O=C(O)c1cc(Oc2c(F)cc(F)cc2)ncc1 | 0.123494 | [
"O=C(O)c1cc(Oc2c(F)cc(F)cc2)ncc1",
"C=CN1C=C(C(=O)C2=C1C=C(C=C2F)F)C(=O)O",
"C=CN1C2=CC(=C(C=C2C(=O)C=C1C(=O)O)F)F",
"C1COC2=C3N1C=C(C(=O)C3=CC(=C2F)F)C=O",
"C1=CC=C2C(=C1)C=CN=C2C(=O)C(C(=O)O)(F)F",
"CC1N2C=C(C(=O)C3=CC(=C(C(=C32)O1)F)F)C=O",
"C1=CC2=C(C=C1N3C=CC(=C3)C=O)OC(O2)(F)F",
"C1CN2C=C(C(=O)C... | [
0.12349434196949005,
0.10898537933826447,
0.10678170621395111,
0.0978989526629448,
0.09768719971179962,
0.0898212194442749,
0.08594267815351486,
0.08040468394756317,
0.08028221130371094,
0.07977928966283798,
0.07656411081552505,
0.0757344514131546,
0.07527825236320496,
0.07441280782222748,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,454 | test | O=C(O)c1cc(Oc2c(F)cc(F)cc2)ncc1 | [M+H]+ | null | null | 252.04668 | 20 | null | null | 1 | 209 | 0.123265 | O=C(O)c1cc(Oc2c(F)cc(F)cc2)ncc1 | 0.123265 | [
"O=C(O)c1cc(Oc2c(F)cc(F)cc2)ncc1",
"C=CN1C=C(C(=O)C2=C1C=C(C=C2F)F)C(=O)O",
"C=CN1C2=CC(=C(C=C2C(=O)C=C1C(=O)O)F)F",
"C1COC2=C3N1C=C(C(=O)C3=CC(=C2F)F)C=O",
"C1=CC=C2C(=C1)C=CN=C2C(=O)C(C(=O)O)(F)F",
"CC1N2C=C(C(=O)C3=CC(=C(C(=C32)O1)F)F)C=O",
"C1=CC2=C(C=C1N3C=CC(=C3)C=O)OC(O2)(F)F",
"C1CN2C=C(C(=O)C... | [
0.1232646182179451,
0.10793771594762802,
0.10550102591514587,
0.09663449227809906,
0.09652980417013168,
0.0886688306927681,
0.08482729643583298,
0.0793689638376236,
0.07905974984169006,
0.0786118432879448,
0.0755288153886795,
0.07447484880685806,
0.07392893731594086,
0.07306773215532303,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,455 | test | O=C(O)c1cc(Oc2c(F)cc(F)cc2)ncc1 | [M+H]+ | null | null | 252.04668 | 60 | null | null | 3 | 209 | 0.113506 | C=CN1C=C(C(=O)C2=C1C=C(C=C2F)F)C(=O)O | 0.118799 | [
"C=CN1C=C(C(=O)C2=C1C=C(C=C2F)F)C(=O)O",
"C=CN1C2=CC(=C(C=C2C(=O)C=C1C(=O)O)F)F",
"O=C(O)c1cc(Oc2c(F)cc(F)cc2)ncc1",
"C1=CC=C2C(=C1)C=CN=C2C(=O)C(C(=O)O)(F)F",
"C1COC2=C3N1C=C(C(=O)C3=CC(=C2F)F)C=O",
"CC1N2C=C(C(=O)C3=CC(=C(C(=C32)O1)F)F)C=O",
"C=CN1C2=C(C(=CC=C2)F)C(=O)C(=C1F)C(=O)O",
"C1=CC2=C(C=C1N... | [
0.11879871040582657,
0.11856764554977417,
0.11350563168525696,
0.10490924119949341,
0.10427013784646988,
0.09672052413225174,
0.0929826945066452,
0.09008783102035522,
0.08890122920274734,
0.08807026594877243,
0.08740551024675369,
0.08739207684993744,
0.08621436357498169,
0.0856866985559463... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,456 | test | O=C(O)c1cc(Oc2c(F)cc(F)cc2)ncc1 | [M+H]+ | null | null | 252.04668 | 20 | null | null | 1 | 209 | 0.132103 | O=C(O)c1cc(Oc2c(F)cc(F)cc2)ncc1 | 0.132103 | [
"O=C(O)c1cc(Oc2c(F)cc(F)cc2)ncc1",
"C=CN1C=C(C(=O)C2=C1C=C(C=C2F)F)C(=O)O",
"C=CN1C2=CC(=C(C=C2C(=O)C=C1C(=O)O)F)F",
"C1=CC=C2C(=C1)C=CN=C2C(=O)C(C(=O)O)(F)F",
"CC1N2C=C(C(=O)C3=CC(=C(C(=C32)O1)F)F)C=O",
"C1=CC2=C(C=C1N3C=CC(=C3)C=O)OC(O2)(F)F",
"C1COC2=C3N1C=C(C(=O)C3=CC(=C2F)F)C=O",
"C1C2=C(C(=O)CO1... | [
0.13210344314575195,
0.0941547155380249,
0.08542987704277039,
0.08078203350305557,
0.07205639034509659,
0.07114192098379135,
0.06771465390920639,
0.0649232342839241,
0.06377546489238739,
0.0624699667096138,
0.059520769864320755,
0.059305451810359955,
0.057291191071271896,
0.056966919451951... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,457 | test | O=C(O)c1cc(Oc2c(F)cc(F)cc2)ncc1 | [M+H]+ | null | null | 252.04668 | 45 | null | null | 1 | 209 | 0.124622 | O=C(O)c1cc(Oc2c(F)cc(F)cc2)ncc1 | 0.124622 | [
"O=C(O)c1cc(Oc2c(F)cc(F)cc2)ncc1",
"C=CN1C=C(C(=O)C2=C1C=C(C=C2F)F)C(=O)O",
"C=CN1C2=CC(=C(C=C2C(=O)C=C1C(=O)O)F)F",
"C1=CC=C2C(=C1)C=CN=C2C(=O)C(C(=O)O)(F)F",
"CC1N2C=C(C(=O)C3=CC(=C(C(=C32)O1)F)F)C=O",
"C=CN1C2=C(C(=CC=C2)F)C(=O)C(=C1F)C(=O)O",
"C1COC2=C3N1C=C(C(=O)C3=CC(=C2F)F)C=O",
"C=CC1=C2C(=CC(... | [
0.12462221831083298,
0.12426868826150894,
0.12244543433189392,
0.10815905034542084,
0.09966771304607391,
0.09884603321552277,
0.09533044695854187,
0.09433767944574356,
0.09428297728300095,
0.09328460693359375,
0.09310178458690643,
0.09306694567203522,
0.09247470647096634,
0.092348858714103... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,458 | test | O=C(O)c1cc(Oc2c(F)cc(F)cc2)ncc1 | [M+H]+ | null | null | 252.04668 | 60 | null | null | 2 | 209 | 0.114191 | C=CN1C=C(C(=O)C2=C1C=C(C=C2F)F)C(=O)O | 0.115083 | [
"C=CN1C=C(C(=O)C2=C1C=C(C=C2F)F)C(=O)O",
"O=C(O)c1cc(Oc2c(F)cc(F)cc2)ncc1",
"C=CN1C2=CC(=C(C=C2C(=O)C=C1C(=O)O)F)F",
"C1=CC=C2C(=C1)C=CN=C2C(=O)C(C(=O)O)(F)F",
"C1COC2=C3N1C=C(C(=O)C3=CC(=C2F)F)C=O",
"CC1N2C=C(C(=O)C3=CC(=C(C(=C32)O1)F)F)C=O",
"C=CN1C2=C(C(=CC=C2)F)C(=O)C(=C1F)C(=O)O",
"C1CC1(C#N)C(=O... | [
0.11508295685052872,
0.11419054120779037,
0.11230353266000748,
0.0980549305677414,
0.09027514606714249,
0.08944620937108994,
0.0885181576013565,
0.08344671875238419,
0.08169854432344437,
0.08157435059547424,
0.08056040853261948,
0.08024808764457703,
0.08020240068435669,
0.07934442907571793... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,459 | test | O=C(O)c1cc(Oc2c(F)cc(F)cc2)ncc1 | [M+H]+ | null | null | 252.04668 | 20 | null | null | 1 | 209 | 0.130918 | O=C(O)c1cc(Oc2c(F)cc(F)cc2)ncc1 | 0.130918 | [
"O=C(O)c1cc(Oc2c(F)cc(F)cc2)ncc1",
"C=CN1C=C(C(=O)C2=C1C=C(C=C2F)F)C(=O)O",
"C=CN1C2=CC(=C(C=C2C(=O)C=C1C(=O)O)F)F",
"C1=CC=C2C(=C1)C=CN=C2C(=O)C(C(=O)O)(F)F",
"CC1N2C=C(C(=O)C3=CC(=C(C(=C32)O1)F)F)C=O",
"C1=CC2=C(C=C1N3C=CC(=C3)C=O)OC(O2)(F)F",
"C1COC2=C3N1C=C(C(=O)C3=CC(=C2F)F)C=O",
"C1C2=C(C(=O)CO1... | [
0.13091786205768585,
0.09233839809894562,
0.0830693170428276,
0.07833307236433029,
0.06965888291597366,
0.06853180378675461,
0.06392020732164383,
0.0625603199005127,
0.06154405698180199,
0.06072663143277168,
0.05768749862909317,
0.05665742605924606,
0.055151376873254776,
0.0550134256482124... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,460 | test | O=S(=O)(c1cccc(C(F)(F)F)c1)c1ncc(O)cc1 | [M-H]- | null | null | 302.01042 | 20 | null | null | 44 | 273 | 0.096547 | C1=CC=C(C=C1)CN2C(=C(SC2=O)C(=O)O)C(F)(F)F | 0.138238 | [
"C1=CC=C(C=C1)CN2C(=C(SC2=O)C(=O)O)C(F)(F)F",
"C1=CC=C2C=C(C=CC2=C1)C(=O)NS(=O)(=O)C(F)(F)F",
"C1=CC=C2C(=C1)C=CC=C2C(=O)NS(=O)(=O)C(F)(F)F",
"C1C(=O)NC2=C(S1)C=CC(=C2)C(=O)CC(=O)C(F)(F)F",
"C1=CC(=C2C=C(SC2=C1)CNC(=O)C(F)(F)F)C(=O)O",
"C1=CC(=O)N(C(=C1)C(F)(F)F)CC2=C(SC=C2)C(=O)O",
"C1=CC(=CC2=C1C=CN=C... | [
0.13823765516281128,
0.13758814334869385,
0.1349174529314041,
0.13128319382667542,
0.11899888515472412,
0.11636213213205338,
0.11587270349264145,
0.11398100107908249,
0.11321190744638443,
0.1113647073507309,
0.11088840663433075,
0.11068303138017654,
0.11041278392076492,
0.10997118800878525... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,461 | test | O=S(=O)(c1cccc(C(F)(F)F)c1)c1ncc(O)cc1 | [M-H]- | null | null | 302.01042 | 20 | null | null | 19 | 273 | 0.099196 | C1=CC=C(C=C1)CN2C(=C(SC2=O)C(=O)O)C(F)(F)F | 0.135387 | [
"C1=CC=C(C=C1)CN2C(=C(SC2=O)C(=O)O)C(F)(F)F",
"C1=CC=C2C=C(C=CC2=C1)C(=O)NS(=O)(=O)C(F)(F)F",
"C1=CC=C2C(=C1)C=CC=C2C(=O)NS(=O)(=O)C(F)(F)F",
"C1C(=O)NC2=C(S1)C=CC(=C2)C(=O)CC(=O)C(F)(F)F",
"C1=CC(=C2C=C(SC2=C1)CNC(=O)C(F)(F)F)C(=O)O",
"C1=CC(=CC=C1C=C2C(=O)NC(=O)S2)OCC(F)(F)F",
"COC1=C2C(=CC=C1)SC(=N2)... | [
0.13538718223571777,
0.13065065443515778,
0.12675955891609192,
0.11748351156711578,
0.11060422658920288,
0.10799697041511536,
0.10566702485084534,
0.1055309996008873,
0.10482114553451538,
0.10474509000778198,
0.10463297367095947,
0.10345742106437683,
0.10339053720235825,
0.1020041033625602... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,462 | test | O=S(=O)(c1cccc(C(F)(F)F)c1)c1ncc(O)cc1 | [M-H]- | null | null | 302.01042 | 60 | null | null | 117 | 273 | 0.062383 | C1=CC=C(C=C1)CN2C(=C(SC2=O)C(=O)O)C(F)(F)F | 0.111788 | [
"C1=CC=C(C=C1)CN2C(=C(SC2=O)C(=O)O)C(F)(F)F",
"C1=CC(=CC(=C1)SCOC(=O)C2=NOC=C2)C(F)(F)F",
"C1=CC(=CC=C1CN2C(=CSC2=O)C(F)(F)F)C(=O)O",
"C1=CC(=CC=C1C(F)(F)F)SCOC(=O)C2=NOC=C2",
"COC1=C2C(=CC=C1)SC(=N2)C(=O)CC(=O)C(F)(F)F",
"CCN1C(=O)C(=CC2=C(C(=C(C=C2F)F)O)F)SC1=O",
"C1=CC=C2C(=C1)C=CC=C2C(=O)NS(=O)(=O)C... | [
0.11178845912218094,
0.09249509125947952,
0.08897827565670013,
0.08777674287557602,
0.0868670642375946,
0.08680380880832672,
0.0844845399260521,
0.0835687667131424,
0.08198965340852737,
0.08106566965579987,
0.08088085800409317,
0.08057976514101028,
0.08052462339401245,
0.08020966500043869,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,463 | test | O=S(=O)(c1cccc(C(F)(F)F)c1)c1ncc(O)cc1 | [M-H]- | null | null | 302.01042 | 20 | null | null | 6 | 273 | 0.094861 | C1=CC=C2C=C(C=CC2=C1)C(=O)NS(=O)(=O)C(F)(F)F | 0.120725 | [
"C1=CC=C2C=C(C=CC2=C1)C(=O)NS(=O)(=O)C(F)(F)F",
"C1=CC=C2C(=C1)C=CC=C2C(=O)NS(=O)(=O)C(F)(F)F",
"C1=CC=C(C=C1)CN2C(=C(SC2=O)C(=O)O)C(F)(F)F",
"C1C(=O)NC2=C(S1)C=CC(=C2)C(=O)CC(=O)C(F)(F)F",
"C1=CC(=C2C=C(SC2=C1)CNC(=O)C(F)(F)F)C(=O)O",
"O=S(=O)(c1cccc(C(F)(F)F)c1)c1ncc(O)cc1",
"COC(=O)C1=C(C2=CC=CC=C2S1... | [
0.12072528153657913,
0.11324053257703781,
0.11026102304458618,
0.10162857174873352,
0.0969543308019638,
0.09486072510480881,
0.09458821266889572,
0.0940684899687767,
0.09262631088495255,
0.09213856607675552,
0.09026393294334412,
0.09020823240280151,
0.08857797086238861,
0.0885377824306488,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,464 | test | O=S(=O)(c1cccc(C(F)(F)F)c1)c1ncc(O)cc1 | [M-H]- | null | null | 302.01042 | 45 | null | null | 80 | 273 | 0.069994 | C1=CC=C(C=C1)CN2C(=C(SC2=O)C(=O)O)C(F)(F)F | 0.118788 | [
"C1=CC=C(C=C1)CN2C(=C(SC2=O)C(=O)O)C(F)(F)F",
"C1=CC=C2C(=C1)C=CC=C2C(=O)NS(=O)(=O)C(F)(F)F",
"C1=CC=C2C=C(C=CC2=C1)C(=O)NS(=O)(=O)C(F)(F)F",
"C1C(=O)NC2=C(S1)C=CC(=C2)C(=O)CC(=O)C(F)(F)F",
"CCN1C(=O)C(=CC2=C(C(=C(C=C2F)F)O)F)SC1=O",
"COC1=C2C(=CC=C1)SC(=N2)C(=O)CC(=O)C(F)(F)F",
"C1=CC(=CC=C1CN2C(=CSC2=... | [
0.11878766864538193,
0.0973469465970993,
0.0945446565747261,
0.09246104955673218,
0.09153936058282852,
0.09109843522310257,
0.0896068662405014,
0.08919335901737213,
0.08838830143213272,
0.08760322630405426,
0.08747944980859756,
0.08599632978439331,
0.08392395824193954,
0.08384453505277634,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,465 | test | O=S(=O)(c1cccc(C(F)(F)F)c1)c1ncc(O)cc1 | [M-H]- | null | null | 302.01042 | 60 | null | null | 116 | 273 | 0.061689 | C1=CC=C(C=C1)CN2C(=C(SC2=O)C(=O)O)C(F)(F)F | 0.110701 | [
"C1=CC=C(C=C1)CN2C(=C(SC2=O)C(=O)O)C(F)(F)F",
"C1=CC(=CC(=C1)SCOC(=O)C2=NOC=C2)C(F)(F)F",
"C1=CC(=CC=C1CN2C(=CSC2=O)C(F)(F)F)C(=O)O",
"C1=CC(=CC=C1C(F)(F)F)SCOC(=O)C2=NOC=C2",
"COC1=C2C(=CC=C1)SC(=N2)C(=O)CC(=O)C(F)(F)F",
"CCN1C(=O)C(=CC2=C(C(=C(C=C2F)F)O)F)SC1=O",
"C1=CC=C2C(=C1)C=CC=C2C(=O)NS(=O)(=O)C... | [
0.11070124804973602,
0.09229403734207153,
0.08819565176963806,
0.08765538036823273,
0.08593873679637909,
0.08590394258499146,
0.08308687806129456,
0.08266977965831757,
0.08108417689800262,
0.08011078834533691,
0.07978195697069168,
0.07964486628770828,
0.07945427298545837,
0.079127810895442... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,466 | test | O=S(=O)(c1cccc(C(F)(F)F)c1)c1ncc(O)cc1 | [M-H]- | null | null | 302.01042 | 20 | null | null | 6 | 273 | 0.094841 | C1=CC=C2C=C(C=CC2=C1)C(=O)NS(=O)(=O)C(F)(F)F | 0.120724 | [
"C1=CC=C2C=C(C=CC2=C1)C(=O)NS(=O)(=O)C(F)(F)F",
"C1=CC=C2C(=C1)C=CC=C2C(=O)NS(=O)(=O)C(F)(F)F",
"C1=CC=C(C=C1)CN2C(=C(SC2=O)C(=O)O)C(F)(F)F",
"C1C(=O)NC2=C(S1)C=CC(=C2)C(=O)CC(=O)C(F)(F)F",
"C1=CC(=C2C=C(SC2=C1)CNC(=O)C(F)(F)F)C(=O)O",
"O=S(=O)(c1cccc(C(F)(F)F)c1)c1ncc(O)cc1",
"COC(=O)C1=C(C2=CC=CC=C2S1... | [
0.12072412669658661,
0.1132424920797348,
0.11023923009634018,
0.10163750499486923,
0.09694156795740128,
0.09484120458364487,
0.09460295736789703,
0.09406943619251251,
0.09263670444488525,
0.09214608371257782,
0.09027241915464401,
0.09021557867527008,
0.08858811110258102,
0.0885385870933532... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,467 | test | O=S(=O)(c1cccc(C(F)(F)F)c1)c1ncc(O)cc1 | [M-H]- | null | null | 302.01042 | 45 | null | null | 80 | 273 | 0.068604 | C1=CC=C(C=C1)CN2C(=C(SC2=O)C(=O)O)C(F)(F)F | 0.117361 | [
"C1=CC=C(C=C1)CN2C(=C(SC2=O)C(=O)O)C(F)(F)F",
"C1=CC=C2C(=C1)C=CC=C2C(=O)NS(=O)(=O)C(F)(F)F",
"C1=CC=C2C=C(C=CC2=C1)C(=O)NS(=O)(=O)C(F)(F)F",
"CCN1C(=O)C(=CC2=C(C(=C(C=C2F)F)O)F)SC1=O",
"C1C(=O)NC2=C(S1)C=CC(=C2)C(=O)CC(=O)C(F)(F)F",
"COC1=C2C(=CC=C1)SC(=N2)C(=O)CC(=O)C(F)(F)F",
"C1=CC(=CC=C1CN2C(=CSC2=... | [
0.11736134439706802,
0.09502913057804108,
0.09209226071834564,
0.09047496318817139,
0.08998390287160873,
0.08960986137390137,
0.08874715864658356,
0.087729312479496,
0.08671589195728302,
0.08613387495279312,
0.08574241399765015,
0.08448906242847443,
0.08397971838712692,
0.08257533609867096... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,468 | test | O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)cn1 | [M-H]- | null | null | 302.01042 | 20 | null | null | 21 | 273 | 0.104479 | C1=CC=C2C=C(C=CC2=C1)C(=O)NS(=O)(=O)C(F)(F)F | 0.134005 | [
"C1=CC=C2C=C(C=CC2=C1)C(=O)NS(=O)(=O)C(F)(F)F",
"C1=CC=C2C(=C1)C=CC=C2C(=O)NS(=O)(=O)C(F)(F)F",
"C1=CC=C(C=C1)CN2C(=C(SC2=O)C(=O)O)C(F)(F)F",
"C1C(=O)NC2=C(S1)C=CC(=C2)C(=O)CC(=O)C(F)(F)F",
"C1=CC(=CC2=C1C=CN=C2C=O)CS(=O)(=O)C(F)(F)F",
"C1=CC(=C2C=C(SC2=C1)CNC(=O)C(F)(F)F)C(=O)O",
"C1=CC(=O)N(C(=C1)C(F)... | [
0.1340046226978302,
0.13048872351646423,
0.12705615162849426,
0.1254449188709259,
0.11551851779222488,
0.11346103996038437,
0.11125440150499344,
0.11111706495285034,
0.1101105809211731,
0.10899409651756287,
0.10863536596298218,
0.10844340920448303,
0.10705551505088806,
0.10594957321882248,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,469 | test | O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)cn1 | [M-H]- | null | null | 302.01042 | 20 | null | null | 9 | 273 | 0.110784 | C1=CC=C2C=C(C=CC2=C1)C(=O)NS(=O)(=O)C(F)(F)F | 0.136484 | [
"C1=CC=C2C=C(C=CC2=C1)C(=O)NS(=O)(=O)C(F)(F)F",
"C1=CC=C2C(=C1)C=CC=C2C(=O)NS(=O)(=O)C(F)(F)F",
"C1=CC=C(C=C1)CN2C(=C(SC2=O)C(=O)O)C(F)(F)F",
"C1C(=O)NC2=C(S1)C=CC(=C2)C(=O)CC(=O)C(F)(F)F",
"C1=CC(=C2C=C(SC2=C1)CNC(=O)C(F)(F)F)C(=O)O",
"C1=CC(=CC2=C1C=CN=C2C=O)CS(=O)(=O)C(F)(F)F",
"C1=CC(=O)N(C(=C1)C(F)... | [
0.13648375868797302,
0.13134510815143585,
0.13111555576324463,
0.12404311448335648,
0.11644402146339417,
0.11416536569595337,
0.11124759912490845,
0.11080706864595413,
0.11078403145074844,
0.11054094135761261,
0.10968317836523056,
0.10880614072084427,
0.1076834574341774,
0.1072368696331977... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,470 | test | O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)cn1 | [M-H]- | null | null | 302.01042 | 45 | null | null | 54 | 273 | 0.077426 | C1=CC=C(C=C1)CN2C(=C(SC2=O)C(=O)O)C(F)(F)F | 0.124091 | [
"C1=CC=C(C=C1)CN2C(=C(SC2=O)C(=O)O)C(F)(F)F",
"C1=CC=C2C(=C1)C=CC=C2C(=O)NS(=O)(=O)C(F)(F)F",
"C1=CC=C2C=C(C=CC2=C1)C(=O)NS(=O)(=O)C(F)(F)F",
"C1C(=O)NC2=C(S1)C=CC(=C2)C(=O)CC(=O)C(F)(F)F",
"COC(=O)C=C1C(=O)NC2=C(S1)C=CC(=C2)C(F)(F)F",
"COC1=C2C(=CC=C1)SC(=N2)C(=O)CC(=O)C(F)(F)F",
"C1=CC(=C2C=C(SC2=C1)C... | [
0.12409093230962753,
0.11321088671684265,
0.1117696762084961,
0.10994357615709305,
0.09776607155799866,
0.09696442633867264,
0.09591546654701233,
0.09591064602136612,
0.09577968716621399,
0.09522538632154465,
0.09521979838609695,
0.09470315277576447,
0.09367074072360992,
0.093276247382164,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,471 | test | O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)cn1 | [M-H]- | null | null | 302.01042 | 60 | null | null | 203 | 273 | 0.060333 | C1=CC=C(C=C1)CN2C(=C(SC2=O)C(=O)O)C(F)(F)F | 0.12402 | [
"C1=CC=C(C=C1)CN2C(=C(SC2=O)C(=O)O)C(F)(F)F",
"C1=CC=C2C(=C1)C=CC=C2C(=O)NS(=O)(=O)C(F)(F)F",
"C1=CC(=CC=C1CN2C(=CSC2=O)C(F)(F)F)C(=O)O",
"CCN1C(=O)C(=CC2=C(C(=C(C=C2F)F)O)F)SC1=O",
"COC1=C2C(=CC=C1)SC(=N2)C(=O)CC(=O)C(F)(F)F",
"C1=CC=C2C=C(C=CC2=C1)C(=O)NS(=O)(=O)C(F)(F)F",
"C1C(=O)NC2=C(S1)C=CC(=C2)C(... | [
0.12401968240737915,
0.10173963010311127,
0.09908077865839005,
0.09896930307149887,
0.09895183145999908,
0.09824517369270325,
0.09755615144968033,
0.09631164371967316,
0.09494280815124512,
0.09481215476989746,
0.09479474276304245,
0.09402012825012207,
0.09277165681123734,
0.092370226979255... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,472 | test | O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)cn1 | [M-H]- | null | null | 302.01042 | 20 | null | null | 3 | 273 | 0.114955 | C1=CC=C2C=C(C=CC2=C1)C(=O)NS(=O)(=O)C(F)(F)F | 0.123438 | [
"C1=CC=C2C=C(C=CC2=C1)C(=O)NS(=O)(=O)C(F)(F)F",
"C1=CC=C2C(=C1)C=CC=C2C(=O)NS(=O)(=O)C(F)(F)F",
"O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)cn1",
"C1=CC=C(C=C1)CN2C(=C(SC2=O)C(=O)O)C(F)(F)F",
"C1C(=O)NC2=C(S1)C=CC(=C2)C(=O)CC(=O)C(F)(F)F",
"C1=CC(=C2C=C(SC2=C1)CNC(=O)C(F)(F)F)C(=O)O",
"COC(=O)C1=C(C2=CC=CC=C2S1... | [
0.12343759834766388,
0.1155509352684021,
0.11495495587587357,
0.11333461105823517,
0.10253214091062546,
0.09967683255672455,
0.0967378318309784,
0.09664969891309738,
0.09473419189453125,
0.094004787504673,
0.09289766103029251,
0.09224531054496765,
0.09141068905591965,
0.0907963439822197,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,473 | test | O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)cn1 | [M-H]- | null | null | 302.01042 | 45 | null | null | 60 | 273 | 0.076787 | C1=CC=C(C=C1)CN2C(=C(SC2=O)C(=O)O)C(F)(F)F | 0.124905 | [
"C1=CC=C(C=C1)CN2C(=C(SC2=O)C(=O)O)C(F)(F)F",
"C1=CC=C2C(=C1)C=CC=C2C(=O)NS(=O)(=O)C(F)(F)F",
"C1=CC=C2C=C(C=CC2=C1)C(=O)NS(=O)(=O)C(F)(F)F",
"C1C(=O)NC2=C(S1)C=CC(=C2)C(=O)CC(=O)C(F)(F)F",
"COC(=O)C=C1C(=O)NC2=C(S1)C=CC(=C2)C(F)(F)F",
"COC1=C2C(=CC=C1)SC(=N2)C(=O)CC(=O)C(F)(F)F",
"C1CC2=C(C=CC(=C2)C#N)... | [
0.12490466982126236,
0.11431445181369781,
0.11252374947071075,
0.11142829060554504,
0.09930621087551117,
0.0986238420009613,
0.09793281555175781,
0.09783796966075897,
0.0971960723400116,
0.0969427227973938,
0.09691465646028519,
0.09634339809417725,
0.09519967436790466,
0.09519858658313751,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,474 | test | O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)cn1 | [M-H]- | null | null | 302.01042 | 60 | null | null | 216 | 273 | 0.05929 | C1=CC=C(C=C1)CN2C(=C(SC2=O)C(=O)O)C(F)(F)F | 0.124378 | [
"C1=CC=C(C=C1)CN2C(=C(SC2=O)C(=O)O)C(F)(F)F",
"C1=CC=C2C(=C1)C=CC=C2C(=O)NS(=O)(=O)C(F)(F)F",
"C1=CC(=CC=C1CN2C(=CSC2=O)C(F)(F)F)C(=O)O",
"CCN1C(=O)C(=CC2=C(C(=C(C=C2F)F)O)F)SC1=O",
"COC1=C2C(=CC=C1)SC(=N2)C(=O)CC(=O)C(F)(F)F",
"C1C(=O)NC2=C(S1)C=CC(=C2)C(=O)CC(=O)C(F)(F)F",
"C1=CC=C2C=C(C=CC2=C1)C(=O)N... | [
0.12437781691551208,
0.1026499941945076,
0.10072780400514603,
0.10042068362236023,
0.10040275752544403,
0.09901312738656998,
0.09878323972225189,
0.09831090271472931,
0.09687432646751404,
0.09671563655138016,
0.09621091932058334,
0.0948486477136612,
0.09484609216451645,
0.09440191090106964... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,475 | test | O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)cn1 | [M-H]- | null | null | 302.01042 | 20 | null | null | 3 | 273 | 0.114977 | C1=CC=C2C=C(C=CC2=C1)C(=O)NS(=O)(=O)C(F)(F)F | 0.12349 | [
"C1=CC=C2C=C(C=CC2=C1)C(=O)NS(=O)(=O)C(F)(F)F",
"C1=CC=C2C(=C1)C=CC=C2C(=O)NS(=O)(=O)C(F)(F)F",
"O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)cn1",
"C1=CC=C(C=C1)CN2C(=C(SC2=O)C(=O)O)C(F)(F)F",
"C1C(=O)NC2=C(S1)C=CC(=C2)C(=O)CC(=O)C(F)(F)F",
"C1=CC(=C2C=C(SC2=C1)CNC(=O)C(F)(F)F)C(=O)O",
"COC(=O)C1=C(C2=CC=CC=C2S1... | [
0.12348994612693787,
0.11561737209558487,
0.11497694253921509,
0.11338266730308533,
0.10258613526821136,
0.099737249314785,
0.09678211063146591,
0.096690334379673,
0.094813272356987,
0.09403864294290543,
0.09292642027139664,
0.09229125827550888,
0.09144099056720734,
0.09084329009056091,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,476 | test | O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)cn1 | [M+H]+ | null | null | 304.02497 | 20 | null | null | 38 | 273 | 0.09316 | C1=CC=C(C=C1)CN2C(=C(SC2=O)C(=O)O)C(F)(F)F | 0.131736 | [
"C1=CC=C(C=C1)CN2C(=C(SC2=O)C(=O)O)C(F)(F)F",
"C1=CC=C2C=C(C=CC2=C1)C(=O)NS(=O)(=O)C(F)(F)F",
"C1=CC=C2C(=C1)C=CC=C2C(=O)NS(=O)(=O)C(F)(F)F",
"C1C(=O)NC2=C(S1)C=CC(=C2)C(=O)CC(=O)C(F)(F)F",
"C1=CC(=C2C=C(SC2=C1)CNC(=O)C(F)(F)F)C(=O)O",
"C1=CC(=CC2=C1C=CN=C2C=O)CS(=O)(=O)C(F)(F)F",
"C1=CC(=O)N(C(=C1)C(F)... | [
0.1317363828420639,
0.12758326530456543,
0.12745460867881775,
0.12411785125732422,
0.11015739291906357,
0.10743881016969681,
0.1070244312286377,
0.10698307305574417,
0.10514412075281143,
0.1044803112745285,
0.10446007549762726,
0.10428833216428757,
0.1042061448097229,
0.10344187915325165,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,477 | test | O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)cn1 | [M+H]+ | null | null | 304.02497 | 20 | null | null | 17 | 273 | 0.093792 | C1=CC=C(C=C1)CN2C(=C(SC2=O)C(=O)O)C(F)(F)F | 0.128769 | [
"C1=CC=C(C=C1)CN2C(=C(SC2=O)C(=O)O)C(F)(F)F",
"C1=CC=C2C=C(C=CC2=C1)C(=O)NS(=O)(=O)C(F)(F)F",
"C1=CC=C2C(=C1)C=CC=C2C(=O)NS(=O)(=O)C(F)(F)F",
"C1C(=O)NC2=C(S1)C=CC(=C2)C(=O)CC(=O)C(F)(F)F",
"C1=CC(=C2C=C(SC2=C1)CNC(=O)C(F)(F)F)C(=O)O",
"COC(=O)C=C1C(=O)NC2=C(S1)C=CC(=C2)C(F)(F)F",
"C1=CC(=CC=C1C=C2C(=O)... | [
0.12876872718334198,
0.1219371035695076,
0.1207076832652092,
0.1142415702342987,
0.10179507732391357,
0.1000714898109436,
0.09933565557003021,
0.09678695350885391,
0.0967635065317154,
0.09663296490907669,
0.09645779430866241,
0.09497347474098206,
0.09495308250188828,
0.09447602927684784,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,478 | test | O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)cn1 | [M+H]+ | null | null | 304.02497 | 45 | null | null | 234 | 273 | 0.026052 | C1=CC=C(C=C1)CN2C(=C(SC2=O)C(=O)O)C(F)(F)F | 0.088639 | [
"C1=CC=C(C=C1)CN2C(=C(SC2=O)C(=O)O)C(F)(F)F",
"C1=CC(=CC(=C1)SCOC(=O)C2=NOC=C2)C(F)(F)F",
"C1=CC(=CC=C1C(F)(F)F)SCOC(=O)C2=NOC=C2",
"C1=CC(=CC=C1CN2C(=CSC2=O)C(F)(F)F)C(=O)O",
"C1=CC(=CC=C1C(F)(F)F)S(=O)(=O)N2C=CC(=C2)C=O",
"C1=CC(=C(C=C1NS(=O)(=O)C2=CC(=C(C=C2)F)F)F)O",
"C1=CC(=CC(=C1)OCC2=NSC(=C2)C(=O... | [
0.08863886445760727,
0.0884723961353302,
0.08651920408010483,
0.0749816820025444,
0.07404333353042603,
0.07151536643505096,
0.07149339467287064,
0.07117855548858643,
0.0701824352145195,
0.0699014961719513,
0.06830965727567673,
0.06830048561096191,
0.06828334182500839,
0.06817088276147842,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,479 | test | O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)cn1 | [M+H]+ | null | null | 304.02497 | 60 | null | null | 240 | 273 | 0.031596 | C1=CC=C(C=C1)CN2C(=C(SC2=O)C(=O)O)C(F)(F)F | 0.096553 | [
"C1=CC=C(C=C1)CN2C(=C(SC2=O)C(=O)O)C(F)(F)F",
"C1=CC(=CC(=C1)SCOC(=O)C2=NOC=C2)C(F)(F)F",
"C1=CC(=CC=C1C(F)(F)F)SCOC(=O)C2=NOC=C2",
"C1=CC(=CC=C1CN2C(=CSC2=O)C(F)(F)F)C(=O)O",
"C1=CC(=CC=C1C(F)(F)F)S(=O)(=O)N2C=CC(=C2)C=O",
"C1=CN(C(=C1)C=O)S(=O)(=O)C2=CC=C(C=C2)C(F)(F)F",
"C1CC2=C(C=CC(=C2)C#N)C(=C1)OS... | [
0.0965527594089508,
0.0882849171757698,
0.08607985824346542,
0.08135970681905746,
0.0800342708826065,
0.07729144394397736,
0.07685070484876633,
0.07647791504859924,
0.07643935829401016,
0.07578184455633163,
0.07503076642751694,
0.07461459934711456,
0.07430119812488556,
0.0742308497428894,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,480 | test | O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)cn1 | [M+H]+ | null | null | 304.02497 | 20 | null | null | 4 | 273 | 0.105249 | C1=CC=C2C=C(C=CC2=C1)C(=O)NS(=O)(=O)C(F)(F)F | 0.116552 | [
"C1=CC=C2C=C(C=CC2=C1)C(=O)NS(=O)(=O)C(F)(F)F",
"C1=CC=C2C(=C1)C=CC=C2C(=O)NS(=O)(=O)C(F)(F)F",
"C1=CC=C(C=C1)CN2C(=C(SC2=O)C(=O)O)C(F)(F)F",
"O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)cn1",
"C1C(=O)NC2=C(S1)C=CC(=C2)C(=O)CC(=O)C(F)(F)F",
"C1=CC(=C2C=C(SC2=C1)CNC(=O)C(F)(F)F)C(=O)O",
"C1=CC(=CC=C1C=C2C(=O)NC(=... | [
0.11655241996049881,
0.11060056835412979,
0.10969090461730957,
0.10524935275316238,
0.10125663876533508,
0.09299071133136749,
0.08996441215276718,
0.08831596374511719,
0.08790335804224014,
0.08746244013309479,
0.08663994073867798,
0.08622145652770996,
0.08454304933547974,
0.083933442831039... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,481 | test | Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1 | [M-H]- | null | null | 286.99378 | 20 | null | null | 5 | 822 | 0.050006 | C1=CC(=C(C=C1CBr)C#N)N(CC#N)CC#N | 0.086513 | [
"C1=CC(=C(C=C1CBr)C#N)N(CC#N)CC#N",
"CC1C=C(C(C(C1(C#N)C#N)(C#N)C#N)C)Br",
"CCC1C=C(CC(C1(C#N)C#N)(C#N)C#N)Br",
"C1=CC(=C(C=C1C#N)C#CCCN=[N+]=[N-])CBr",
"Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1",
"C=C(CC(C#N)C#N)N=NC1=CC=C(C=C1)Br",
"C=C(CNC1=C(N=NC2=CC=CC=C21)C#N)Br",
"C=CCN1C(=C(N=N1)C#N)C2=CC=C(C=C2)Br",
... | [
0.08651310205459595,
0.07537046819925308,
0.0716366395354271,
0.06470626592636108,
0.050005607306957245,
0.045400701463222504,
0.04353971406817436,
0.04079113155603409,
0.04031788185238838,
0.0397891066968441,
0.03924112394452095,
0.03786010295152664,
0.03636839613318443,
0.031871724873781... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,482 | test | Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1 | [M-H]- | null | null | 286.99378 | 20 | null | null | 8 | 822 | 0.049596 | C1=CC(=C(C=C1CBr)C#N)N(CC#N)CC#N | 0.094106 | [
"C1=CC(=C(C=C1CBr)C#N)N(CC#N)CC#N",
"CC1C=C(C(C(C1(C#N)C#N)(C#N)C#N)C)Br",
"CCC1C=C(CC(C1(C#N)C#N)(C#N)C#N)Br",
"C1=CC(=C(C=C1C#N)C#CCCN=[N+]=[N-])CBr",
"C=C(CC(C#N)C#N)N=NC1=CC=C(C=C1)Br",
"C1=CC(=CC=C1C2=NC(=C(C=C2)C#N)NN)Br",
"C=CCN1C(=C(N=N1)C#N)C2=CC=C(C=C2)Br",
"Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1"... | [
0.09410623461008072,
0.07957378029823303,
0.07657411694526672,
0.06914886087179184,
0.05009904131293297,
0.04995105415582657,
0.04984496533870697,
0.049595531076192856,
0.049495793879032135,
0.04826020821928978,
0.04685007035732269,
0.04540414363145828,
0.04514113441109657,
0.0433311834931... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,483 | test | Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1 | [M-H]- | null | null | 286.99378 | 45 | null | null | 201 | 822 | 0.039325 | C1=CC(=C(C=C1CBr)C#N)N(CC#N)CC#N | 0.117825 | [
"C1=CC(=C(C=C1CBr)C#N)N(CC#N)CC#N",
"CCC1C=C(CC(C1(C#N)C#N)(C#N)C#N)Br",
"CC1C=C(C(C(C1(C#N)C#N)(C#N)C#N)C)Br",
"C1=CC(=C(C=C1C#N)C#CCCN=[N+]=[N-])CBr",
"C1=CC(=CC(=C1)Br)C2=NC(=C(C=C2)C#N)NN",
"C1=CC(=C(C(=C1)Br)C#N)NCC2=NN=CC=C2",
"C1=CC(=CC=C1C2=NC(=C(C=C2)C#N)NN)Br",
"C=CCN1C(=C(N=N1)C#N)C2=CC=C(C... | [
0.11782508343458176,
0.09917894005775452,
0.09755636006593704,
0.08689120411872864,
0.082028329372406,
0.08103938400745392,
0.0799562931060791,
0.07985059916973114,
0.0778307318687439,
0.07472310960292816,
0.0740726888179779,
0.07381874322891235,
0.07203958183526993,
0.07153653353452682,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,484 | test | Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1 | [M-H]- | null | null | 286.99378 | 60 | null | null | 234 | 822 | 0.031417 | C1=CC(=C(C=C1CBr)C#N)N(CC#N)CC#N | 0.123774 | [
"C1=CC(=C(C=C1CBr)C#N)N(CC#N)CC#N",
"CCC1C=C(CC(C1(C#N)C#N)(C#N)C#N)Br",
"CC1C=C(C(C(C1(C#N)C#N)(C#N)C#N)C)Br",
"C1=CC(=C(C=C1C#N)C#CCCN=[N+]=[N-])CBr",
"C1=CC(=CC(=C1)Br)C2=NC(=C(C=C2)C#N)NN",
"C1=CC(=C(C(=C1)Br)C#N)NCC2=NN=CC=C2",
"C=C(CC(C#N)C#N)N=NC1=CC=C(C=C1)Br",
"C=CCN1C(=C(N=N1)C#N)C2=CC=C(C=C... | [
0.12377426028251648,
0.10569804161787033,
0.10476665198802948,
0.09249980002641678,
0.0801471397280693,
0.07910379767417908,
0.07884320616722107,
0.07820425182580948,
0.07813245803117752,
0.0779888704419136,
0.0755029246211052,
0.07337162643671036,
0.0724603533744812,
0.07211506366729736,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,485 | test | Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1 | [M-H]- | null | null | 286.99378 | 20 | null | null | 1 | 822 | 0.061315 | Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1 | 0.061315 | [
"Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1",
"C1=CC(=C(C=C1CBr)C#N)N(CC#N)CC#N",
"CC1C=C(C(C(C1(C#N)C#N)(C#N)C#N)C)Br",
"CCC1C=C(CC(C1(C#N)C#N)(C#N)C#N)Br",
"C1=CC(=C(C=C1C#N)C#CCCN=[N+]=[N-])CBr",
"C=C(CNC1=C(N=NC2=CC=CC=C21)C#N)Br",
"C1=CC(=CC=C1C2=NC(=C(C=C2)C#N)NN)Br",
"C=CCN1C(=C(N=N1)C#N)C2=CC=C(C=C2)Br"... | [
0.061314988881349564,
0.05014491826295853,
0.0394006222486496,
0.03425561264157295,
0.03279281035065651,
0.022826720029115677,
0.015221573412418365,
0.01426546648144722,
0.012820016592741013,
0.012511378154158592,
0.01157519780099392,
0.011082420125603676,
0.006509046070277691,
0.005144019... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,486 | test | Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1 | [M+H]+ | null | null | 289.00833 | 20 | null | null | 1 | 822 | 0.096762 | Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1 | 0.096762 | [
"Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1",
"CC1=C(N2C(=N1)C(=CC=N2)C3=CC=NC=C3)Br",
"CC1=C(N2C(=N1)C=CC(=N2)C3=CC=NC=C3)Br",
"CC1=C(N2C(=N1)C=CC(=N2)C3=CC=CC=N3)Br",
"CC1=NN2C(=CC=NC2=C1Br)C3=CC=NC=C3",
"CNC1=NC=C2C=C3C=CC=C(C3=NC2=N1)Br",
"C1=CC=C2C(=C1)C=C(C(=N2)N3C=NC=N3)CBr",
"C1=CC2=C(C=CC(=C2)C3=NC(=NN... | [
0.09676207602024078,
0.07500554621219635,
0.07215388119220734,
0.07157295942306519,
0.07055368274450302,
0.06936231255531311,
0.06865343451499939,
0.06846177577972412,
0.0683806836605072,
0.06740731745958328,
0.0673207938671112,
0.06648419052362442,
0.06597515195608139,
0.06577350199222565... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,487 | test | Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1 | [M+H]+ | null | null | 289.00833 | 20 | null | null | 1 | 822 | 0.080446 | Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1 | 0.080446 | [
"Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1",
"CNC1=NC=C2C=C3C=CC=C(C3=NC2=N1)Br",
"CC1=NN2C(=CC=NC2=C1Br)C3=CC=NC=C3",
"CC1=NN2C=C(N=C(C2=N1)C3=CC=CC=C3)Br",
"CC1=NN=C2N1C3=C(CC2)C(=C(C=C3)Br)C#N",
"C1CC1C2=NN=C3N2C4=C(C=CC(=C4)Br)N=C3",
"CC1=NN2C(=CC=NC2=C1Br)C3=CC=CC=N3",
"CC1=NN2C(=CC=NC2=N1)C3=CC=C(C=C3)Br... | [
0.08044597506523132,
0.032116055488586426,
0.03157341480255127,
0.03150307759642601,
0.030893605202436447,
0.03069194406270981,
0.03001438081264496,
0.028567500412464142,
0.028448227792978287,
0.027269843965768814,
0.02691432647407055,
0.026858661323785782,
0.026524938642978668,
0.02619984... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,488 | test | Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1 | [M+H]+ | null | null | 289.00833 | 45 | null | null | 11 | 822 | 0.073499 | CC1=C(N2C(=N1)C(=CC=N2)C3=CC=NC=C3)Br | 0.079188 | [
"CC1=C(N2C(=N1)C(=CC=N2)C3=CC=NC=C3)Br",
"CC1=C(N2C(=N1)C=CC(=N2)C3=CC=CC=N3)Br",
"CC1=C(N2C(=N1)C=CC(=N2)C3=CN=CC=C3)Br",
"CC1=C(N2C(=N1)C=CC(=N2)C3=CC=NC=C3)Br",
"C1=CC=C(C(=C1)C2=C(N3C(=CC=N3)N=C2)N)Br",
"C1=CC(=CC(=C1)Br)C2=C(N3C(=CC=N3)N=C2)N",
"C1=CC2=C(C=CC(=C2)C3=NC(=NN3)N)C(=C1)Br",
"C1=CC=C2... | [
0.07918785512447357,
0.07820940017700195,
0.0781216025352478,
0.07726958394050598,
0.07697713375091553,
0.07632844895124435,
0.07588188350200653,
0.0751667469739914,
0.07501398026943207,
0.07392403483390808,
0.07349880039691925,
0.07337593287229538,
0.0733402669429779,
0.07259257882833481,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,489 | test | Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1 | [M+H]+ | null | null | 289.00833 | 60 | null | null | 143 | 822 | 0.049759 | C1=CC=C2C(=C1)C=NN2C3=NC=C(C=N3)CBr | 0.068648 | [
"C1=CC=C2C(=C1)C=NN2C3=NC=C(C=N3)CBr",
"C1=CC2=C(C(=C1)N3C=C(N=N3)CBr)N=CC=C2",
"CC1=C(N2C(=N1)C(=CC=N2)C3=CC=NC=C3)Br",
"C1=CC=C2C(=C1)N=NN2C3=NC=C(C=C3)CBr",
"C1=CC=C2C(=C1)N=C(N2C3=CC=CC=N3)NBr",
"C1=CC(=CC(=C1)Br)N2C=NC=C2C3=NC=CN3",
"C1=CC=C2C(=C1)C=C(C(=N2)N3C=NC=N3)CBr",
"C1=CC=C2C(=C1)N=CN2C3=... | [
0.06864812970161438,
0.065349280834198,
0.06522868573665619,
0.06458506733179092,
0.06394500285387039,
0.06390165537595749,
0.06369125843048096,
0.06337207555770874,
0.06297745555639267,
0.06289099901914597,
0.06271393597126007,
0.06227961182594299,
0.062075138092041016,
0.0613940805196762... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,490 | test | Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1 | [M+H]+ | null | null | 289.00833 | 20 | null | null | 1 | 822 | 0.074842 | Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1 | 0.074842 | [
"Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1",
"C1=CC(=C(C=C1CBr)C#N)N(CC#N)CC#N",
"CC1C=C(C(C(C1(C#N)C#N)(C#N)C#N)C)Br",
"CCC1C=C(CC(C1(C#N)C#N)(C#N)C#N)Br",
"C1=CC(=C(C=C1C#N)C#CCCN=[N+]=[N-])CBr",
"C=C(CNC1=C(N=NC2=CC=CC=C21)C#N)Br",
"C1=CC(=CC=C1C2=NC(=C(C=C2)C#N)NN)Br",
"C=CCN1C(=C(N=N1)C#N)C2=CC=C(C=C2)Br"... | [
0.07484222203493118,
0.04314304515719414,
0.0335686169564724,
0.028697915375232697,
0.028472883626818657,
0.02480270341038704,
0.021176191046833992,
0.02006547339260578,
0.018731996417045593,
0.018530137836933136,
0.018169259652495384,
0.01483694463968277,
0.013408372178673744,
0.013392355... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,491 | test | Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1 | [M+H]+ | null | null | 289.00833 | 45 | null | null | 11 | 822 | 0.073455 | CC1=C(N2C(=N1)C(=CC=N2)C3=CC=NC=C3)Br | 0.079194 | [
"CC1=C(N2C(=N1)C(=CC=N2)C3=CC=NC=C3)Br",
"CC1=C(N2C(=N1)C=CC(=N2)C3=CC=CC=N3)Br",
"CC1=C(N2C(=N1)C=CC(=N2)C3=CN=CC=C3)Br",
"CC1=C(N2C(=N1)C=CC(=N2)C3=CC=NC=C3)Br",
"C1=CC=C(C(=C1)C2=C(N3C(=CC=N3)N=C2)N)Br",
"C1=CC(=CC(=C1)Br)C2=C(N3C(=CC=N3)N=C2)N",
"C1=CC2=C(C=CC(=C2)C3=NC(=NN3)N)C(=C1)Br",
"C1=CC=C2... | [
0.07919389754533768,
0.07821951061487198,
0.07813502103090286,
0.07728005945682526,
0.07700086385011673,
0.07635575532913208,
0.07588861882686615,
0.07519363611936569,
0.07503076642751694,
0.0739331841468811,
0.0734550952911377,
0.07338700443506241,
0.07336724549531937,
0.0726284384727478,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,492 | test | Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1 | [M+H]+ | null | null | 289.00833 | 60 | null | null | 138 | 822 | 0.049852 | C1=CC=C2C(=C1)C=NN2C3=NC=C(C=N3)CBr | 0.068622 | [
"C1=CC=C2C(=C1)C=NN2C3=NC=C(C=N3)CBr",
"C1=CC2=C(C(=C1)N3C=C(N=N3)CBr)N=CC=C2",
"CC1=C(N2C(=N1)C(=CC=N2)C3=CC=NC=C3)Br",
"C1=CC=C2C(=C1)N=NN2C3=NC=C(C=C3)CBr",
"C1=CC=C2C(=C1)N=C(N2C3=CC=CC=N3)NBr",
"C1=CC(=CC(=C1)Br)N2C=NC=C2C3=NC=CN3",
"C1=CC=C2C(=C1)C=C(C(=N2)N3C=NC=N3)CBr",
"C1=CC=C2C(=C1)N=CN2C3=... | [
0.06862165033817291,
0.06531602144241333,
0.06522851437330246,
0.06456100195646286,
0.06390967965126038,
0.0638480857014656,
0.06369082629680634,
0.06334999203681946,
0.06297124922275543,
0.06285730004310608,
0.06270114332437515,
0.0622650608420372,
0.06206826865673065,
0.0613672100007534,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,493 | test | Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1 | [M+H]+ | null | null | 289.00833 | 20 | null | null | 1 | 822 | 0.074829 | Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1 | 0.074829 | [
"Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1",
"C1=CC(=C(C=C1CBr)C#N)N(CC#N)CC#N",
"CC1C=C(C(C(C1(C#N)C#N)(C#N)C#N)C)Br",
"CCC1C=C(CC(C1(C#N)C#N)(C#N)C#N)Br",
"C1=CC(=C(C=C1C#N)C#CCCN=[N+]=[N-])CBr",
"C=C(CNC1=C(N=NC2=CC=CC=C21)C#N)Br",
"C1=CC(=CC=C1C2=NC(=C(C=C2)C#N)NN)Br",
"C=CCN1C(=C(N=N1)C#N)C2=CC=C(C=C2)Br"... | [
0.07482857257127762,
0.043169423937797546,
0.03359241783618927,
0.028720084577798843,
0.02849593199789524,
0.024811752140522003,
0.021182356402277946,
0.020071567967534065,
0.018739134073257446,
0.01853448897600174,
0.01817423850297928,
0.014832912012934685,
0.01340347807854414,
0.01338901... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,494 | test | Cn1cc(Br)c(C(=O)Nc2nc3ccccc3s2)n1 | [M+H]+ | null | null | 336.97532 | 20 | null | null | 1 | 254 | 0.076513 | Cn1cc(Br)c(C(=O)Nc2nc3ccccc3s2)n1 | 0.076513 | [
"Cn1cc(Br)c(C(=O)Nc2nc3ccccc3s2)n1",
"C1=CC=C(C=C1)CSC2=NN3C(=CNC(=O)C3=N2)Br",
"C1=CC=C(C(=C1)C(=O)NC(=S)NC2=NC=CC=N2)Br",
"C1=CC=C(C(=C1)CSC2=NC(=O)NC3=C2NC=N3)Br",
"C1CC1N2C(=O)NN=C2SC3=C(C=CC(=C3)Br)C#N",
"C1CC1N2C(=O)NN=C2SC3=C(C=C(C=C3)Br)C#N",
"C1=CC2=NC=NN2C=C1CNC(=O)C3=CC=C(S3)Br",
"C1CC1N2C(... | [
0.07651292532682419,
0.06313271820545197,
0.06202143430709839,
0.060714852064847946,
0.059928685426712036,
0.05898851528763771,
0.056121669709682465,
0.055756013840436935,
0.05431089922785759,
0.05415131524205208,
0.05345119163393974,
0.05292729288339615,
0.05276354029774666,
0.05183086916... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,495 | test | Cn1cc(Br)c(C(=O)Nc2nc3ccccc3s2)n1 | [M+H]+ | null | null | 336.97532 | 20 | null | null | 1 | 254 | 0.078791 | Cn1cc(Br)c(C(=O)Nc2nc3ccccc3s2)n1 | 0.078791 | [
"Cn1cc(Br)c(C(=O)Nc2nc3ccccc3s2)n1",
"C1=CC=C(C(=C1)C(=O)NC(=S)NC2=NC=CC=N2)Br",
"C1=CC=C(C=C1)CSC2=NN3C(=CNC(=O)C3=N2)Br",
"C1=CC=C(C(=C1)CSC2=NC(=O)NC3=C2NC=N3)Br",
"C1CC1N2C(=O)NN=C2SC3=C(C=CC(=C3)Br)C#N",
"CC1=C(C(=O)N2C(=N1)SC(=N2)NC3=CC=CC=C3)Br",
"C1CC1N2C(=O)NN=C2SC3=C(C=C(C=C3)Br)C#N",
"C1=CC... | [
0.07879069447517395,
0.05860451981425285,
0.058010656386613846,
0.05600876361131668,
0.051673244684934616,
0.049650486558675766,
0.049641940742731094,
0.04954250901937485,
0.049497105181217194,
0.048746258020401,
0.047597773373126984,
0.04683855175971985,
0.046436432749032974,
0.0460432395... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,496 | test | Cn1cc(Br)c(C(=O)Nc2nc3ccccc3s2)n1 | [M+H]+ | null | null | 336.97532 | 60 | null | null | 1 | 254 | 0.078298 | Cn1cc(Br)c(C(=O)Nc2nc3ccccc3s2)n1 | 0.078298 | [
"Cn1cc(Br)c(C(=O)Nc2nc3ccccc3s2)n1",
"C1=CC=C(C(=C1)C(=O)NC(=S)NC2=NC=CC=N2)Br",
"C1=CC=C(C=C1)CSC2=NN3C(=CNC(=O)C3=N2)Br",
"CSC1=NNC(=C1C#N)NC(=O)C2=CC=CC=C2Br",
"C1=CC=C(C(=C1)CSC2=NC(=O)NC3=C2NC=N3)Br",
"C1=CC(=C(C=C1Br)NC(=O)C2=NC=CN=C2)C(=S)N",
"CC1=C(C(=O)N2C(=N1)SC(=N2)NC3=CC=CC=C3)Br",
"C1=CC2... | [
0.07829753309488297,
0.05909448862075806,
0.05803530663251877,
0.054108038544654846,
0.0519428551197052,
0.05076240375638008,
0.048669442534446716,
0.04865240305662155,
0.04864438250660896,
0.04786818474531174,
0.047187287360429764,
0.04593311622738838,
0.044880613684654236,
0.044729236513... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,497 | test | Cn1cc(Br)c(C(=O)Nc2nc3ccccc3s2)n1 | [M+H]+ | null | null | 336.97532 | 30 | null | null | 1 | 254 | 0.074007 | Cn1cc(Br)c(C(=O)Nc2nc3ccccc3s2)n1 | 0.074007 | [
"Cn1cc(Br)c(C(=O)Nc2nc3ccccc3s2)n1",
"C1=CC=C(C(=C1)C(=O)NC(=S)NC2=NC=CC=N2)Br",
"C1=CC=C(C=C1)CSC2=NN3C(=CNC(=O)C3=N2)Br",
"C1=CC=C(C(=C1)CSC2=NC(=O)NC3=C2NC=N3)Br",
"C1CC1N2C(=O)NN=C2SC3=C(C=CC(=C3)Br)C#N",
"CSC1=NNC(=C1C#N)NC(=O)C2=CC=CC=C2Br",
"C1=CC2=NC=NN2C=C1CNC(=O)C3=CC=C(S3)Br",
"C1=CC(=C(C=C... | [
0.07400722801685333,
0.05774062126874924,
0.056661807000637054,
0.05282864719629288,
0.04865836352109909,
0.04762232303619385,
0.04747838154435158,
0.047390587627887726,
0.047110408544540405,
0.04671254754066467,
0.046532317996025085,
0.04644525796175003,
0.04410621523857117,
0.04303519055... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,498 | test | Cn1cc(Br)c(C(=O)Nc2nc3ccccc3s2)n1 | [M+H]+ | null | null | 336.97532 | 20 | null | null | 1 | 254 | 0.075151 | Cn1cc(Br)c(C(=O)Nc2nc3ccccc3s2)n1 | 0.075151 | [
"Cn1cc(Br)c(C(=O)Nc2nc3ccccc3s2)n1",
"C1=CC=C(C(=C1)CSC2=NC(=O)NC3=C2NC=N3)Br",
"C1=CC=C(C(=C1)C(=O)NC(=S)NC2=NC=CC=N2)Br",
"C1=CC=C(C=C1)CSC2=NN3C(=CNC(=O)C3=N2)Br",
"C1CC1N2C(=O)NN=C2SC3=C(C=CC(=C3)Br)C#N",
"C1CC1N2C(=O)NN=C2SC3=C(C=C(C=C3)Br)C#N",
"C1=CC(=CC=C1CSC2=NC(=O)NC3=C2NC=N3)Br",
"CC1=C(C(=... | [
0.07515144348144531,
0.05740141123533249,
0.05703356862068176,
0.05686226859688759,
0.05225985124707222,
0.05073288455605507,
0.0494251549243927,
0.04860562086105347,
0.04810348153114319,
0.0478949174284935,
0.04746318235993385,
0.04720330610871315,
0.046356528997421265,
0.0453001186251640... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,499 | test | Cn1cc(Br)c(C(=O)Nc2nc3ccccc3s2)n1 | [M+H]+ | null | null | 336.97532 | 30 | null | null | 1 | 254 | 0.074088 | Cn1cc(Br)c(C(=O)Nc2nc3ccccc3s2)n1 | 0.074088 | [
"Cn1cc(Br)c(C(=O)Nc2nc3ccccc3s2)n1",
"C1=CC=C(C(=C1)C(=O)NC(=S)NC2=NC=CC=N2)Br",
"C1=CC=C(C=C1)CSC2=NN3C(=CNC(=O)C3=N2)Br",
"C1=CC=C(C(=C1)CSC2=NC(=O)NC3=C2NC=N3)Br",
"C1CC1N2C(=O)NN=C2SC3=C(C=CC(=C3)Br)C#N",
"CSC1=NNC(=C1C#N)NC(=O)C2=CC=CC=C2Br",
"C1=CC2=NC=NN2C=C1CNC(=O)C3=CC=C(S3)Br",
"C1=CC(=C(C=C... | [
0.0740877315402031,
0.057639360427856445,
0.056589942425489426,
0.05269855260848999,
0.048513785004615784,
0.0476548969745636,
0.04730929806828499,
0.04725313186645508,
0.04703774303197861,
0.04650616645812988,
0.04644250497221947,
0.04638814553618431,
0.04397673159837723,
0.04281438514590... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,500 | test | Cn1cc(Br)c(C(=O)Nc2nc3ccccc3s2)n1 | [M+H]+ | null | null | 336.97532 | 60 | null | null | 1 | 254 | 0.078305 | Cn1cc(Br)c(C(=O)Nc2nc3ccccc3s2)n1 | 0.078305 | [
"Cn1cc(Br)c(C(=O)Nc2nc3ccccc3s2)n1",
"C1=CC=C(C(=C1)C(=O)NC(=S)NC2=NC=CC=N2)Br",
"C1=CC=C(C=C1)CSC2=NN3C(=CNC(=O)C3=N2)Br",
"CSC1=NNC(=C1C#N)NC(=O)C2=CC=CC=C2Br",
"C1=CC=C(C(=C1)CSC2=NC(=O)NC3=C2NC=N3)Br",
"C1=CC(=C(C=C1Br)NC(=O)C2=NC=CN=C2)C(=S)N",
"CC1=C(C(=O)N2C(=N1)SC(=N2)NC3=CC=CC=C3)Br",
"C1=CC2... | [
0.07830454409122467,
0.059095390141010284,
0.058035071939229965,
0.05410674586892128,
0.05194688215851784,
0.05075925216078758,
0.04867289215326309,
0.04865408316254616,
0.048646796494722366,
0.047871239483356476,
0.0471905842423439,
0.045935530215501785,
0.04488446190953255,
0.04472589492... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,501 | test | Cn1cc(Br)c(C(=O)Nc2nc3ccccc3s2)n1 | [M+H]+ | null | null | 336.97532 | 20 | null | null | 1 | 254 | 0.075287 | Cn1cc(Br)c(C(=O)Nc2nc3ccccc3s2)n1 | 0.075287 | [
"Cn1cc(Br)c(C(=O)Nc2nc3ccccc3s2)n1",
"C1=CC=C(C(=C1)CSC2=NC(=O)NC3=C2NC=N3)Br",
"C1=CC=C(C(=C1)C(=O)NC(=S)NC2=NC=CC=N2)Br",
"C1=CC=C(C=C1)CSC2=NN3C(=CNC(=O)C3=N2)Br",
"C1CC1N2C(=O)NN=C2SC3=C(C=CC(=C3)Br)C#N",
"C1CC1N2C(=O)NN=C2SC3=C(C=C(C=C3)Br)C#N",
"C1=CC(=CC=C1CSC2=NC(=O)NC3=C2NC=N3)Br",
"CC1=C(C(=... | [
0.07528653740882874,
0.05724719911813736,
0.056922681629657745,
0.05678302049636841,
0.0520821176469326,
0.05047426372766495,
0.04932358115911484,
0.04853121191263199,
0.04790126532316208,
0.0478387176990509,
0.04718497395515442,
0.04696005955338478,
0.04620598629117012,
0.0450817085802555... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,502 | test | Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O | [M-H]- | null | null | 285.02479 | 20 | null | null | 1 | 155 | 0.09914 | Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O | 0.09914 | [
"Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O",
"C1=CC=C(C=C1)C2=C(NC(=O)N(C2=O)CC(F)F)Cl",
"CC1=CC(=O)C(C(=O)N1C)C2=NC(=C(C=C2F)Cl)F",
"CC1=CC(=O)N(C(=O)N1C(F)F)C2=CC=C(C=C2)Cl",
"CC(C1=CC=CC=C1F)N2C(=O)C(=C(NC2=O)Cl)F",
"COC1=NC2=CC=CC=C2C(=C1C(=O)C(F)(F)Cl)N",
"C1=CN=C2C=C(C(=CC2=C1Cl)C(=O)N)OCC(F)F",
"C1=CC... | [
0.09914000332355499,
0.06970811635255814,
0.05297807976603508,
0.050961241126060486,
0.04989985376596451,
0.049246955662965775,
0.048960164189338684,
0.047794409096241,
0.04710003733634949,
0.04187130182981491,
0.041784901171922684,
0.041646506637334824,
0.04035481438040733,
0.040349576622... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,503 | test | Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O | [M-H]- | null | null | 285.02479 | 20 | null | null | 1 | 155 | 0.08681 | Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O | 0.08681 | [
"Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O",
"C1=CC=C(C=C1)C2=C(NC(=O)N(C2=O)CC(F)F)Cl",
"COC1=NC2=CC=CC=C2C(=C1C(=O)C(F)(F)Cl)N",
"C1=CC=C(C(=C1)C2=C(NC(=O)N(C2=O)CCF)Cl)F",
"C#CCC(C(=O)N)NC(=O)C1=C(C(=C(C=C1)F)Cl)F",
"CC1=CC(=O)N(C(=O)N1C(F)F)C2=CC=C(C=C2)Cl",
"C1=CN=C2C=C(C(=CC2=C1Cl)C(=O)N)OCC(F)F",
"CC1... | [
0.08680953085422516,
0.05245070531964302,
0.03546462953090668,
0.033676087856292725,
0.033621080219745636,
0.03304014727473259,
0.030794747173786163,
0.029377955943346024,
0.029358763247728348,
0.027303198352456093,
0.02706531621515751,
0.026890385895967484,
0.0262629222124815,
0.024033069... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,504 | test | Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O | [M-H]- | null | null | 285.02479 | 60 | null | null | 1 | 155 | 0.06426 | Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O | 0.06426 | [
"Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O",
"C1=CC=C(C=C1)C2=C(NC(=O)N(C2=O)CC(F)F)Cl",
"C#CCC(C(=O)N)NC(=O)C1=C(C(=C(C=C1)F)Cl)F",
"CN(C1=CC=CC=C1)C(=O)C(=C(C(F)(F)Cl)O)C#N",
"CCCC(=C(C1=CC(=C(C=C1[N+](=O)[O-])F)F)Cl)C#N",
"COC1=NC2=CC=CC=C2C(=C1C(=O)C(F)(F)Cl)N",
"C1=CC=C(C(=C1)C2=C(NC(=O)N(C2=O)CCF)Cl)F",
... | [
0.06426040083169937,
0.03245589882135391,
0.03197841718792915,
0.026664279401302338,
0.024235591292381287,
0.02138112485408783,
0.01759212091565132,
0.013285430148243904,
0.012190595269203186,
0.012037348002195358,
0.01158593874424696,
0.009874999523162842,
0.008172672241926193,
0.00784760... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,505 | test | Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O | [M-H]- | null | null | 285.02479 | 15 | null | null | 1 | 155 | 0.123579 | Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O | 0.123579 | [
"Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O",
"C1=CC=C(C=C1)C2=C(NC(=O)N(C2=O)CC(F)F)Cl",
"CC1=CC(=O)N(C(=O)N1C(F)F)C2=CC=C(C=C2)Cl",
"CC(C1=CC=CC=C1F)N2C(=O)C(=C(NC2=O)Cl)F",
"C1=CC=C(C(=C1)CCN2C(=O)C(=C(NC2=O)Cl)F)F",
"CC1=CC(=O)C(C(=O)N1C)C2=NC(=C(C=C2F)Cl)F",
"C1=CC(=CC(=C1)F)CCN2C(=O)C(=C(NC2=O)Cl)F",
"C... | [
0.12357945740222931,
0.0961180105805397,
0.0818558856844902,
0.07939790934324265,
0.07631490379571915,
0.07383811473846436,
0.07360426336526871,
0.07017073780298233,
0.06925886124372482,
0.06902600824832916,
0.06644235551357269,
0.06622859090566635,
0.06594064831733704,
0.064784474670887,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,506 | test | Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O | [M-H]- | null | null | 285.02479 | 20 | null | null | 1 | 155 | 0.125298 | Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O | 0.125298 | [
"Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O",
"C1=CC=C(C=C1)C2=C(NC(=O)N(C2=O)CC(F)F)Cl",
"CC1=CC(=O)N(C(=O)N1C(F)F)C2=CC=C(C=C2)Cl",
"CC(C1=CC=CC=C1F)N2C(=O)C(=C(NC2=O)Cl)F",
"C1=CC=C(C(=C1)CCN2C(=O)C(=C(NC2=O)Cl)F)F",
"CC1=CC(=O)C(C(=O)N1C)C2=NC(=C(C=C2F)Cl)F",
"C1=CC(=CC(=C1)F)CCN2C(=O)C(=C(NC2=O)Cl)F",
"C... | [
0.12529848515987396,
0.10087224841117859,
0.08623028546571732,
0.08411911129951477,
0.08044525235891342,
0.07898302376270294,
0.0786861851811409,
0.07407750934362411,
0.07383917272090912,
0.0735614001750946,
0.07196474820375443,
0.07041076570749283,
0.07040885835886002,
0.07035816460847855... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,507 | test | Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O | [M-H]- | null | null | 285.02479 | 60 | null | null | 1 | 155 | 0.064491 | Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O | 0.064491 | [
"Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O",
"C1=CC=C(C=C1)C2=C(NC(=O)N(C2=O)CC(F)F)Cl",
"C#CCC(C(=O)N)NC(=O)C1=C(C(=C(C=C1)F)Cl)F",
"CN(C1=CC=CC=C1)C(=O)C(=C(C(F)(F)Cl)O)C#N",
"CCCC(=C(C1=CC(=C(C=C1[N+](=O)[O-])F)F)Cl)C#N",
"COC1=NC2=CC=CC=C2C(=C1C(=O)C(F)(F)Cl)N",
"C1=CC=C(C(=C1)C2=C(NC(=O)N(C2=O)CCF)Cl)F",
... | [
0.06449148803949356,
0.03219424560666084,
0.03160417079925537,
0.02641347236931324,
0.02414855733513832,
0.021444648504257202,
0.017521580681204796,
0.01297918800264597,
0.011999710462987423,
0.011965342797338963,
0.011791234835982323,
0.00981046725064516,
0.008377442136406898,
0.007853751... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,508 | test | Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O | [M-H]- | null | null | 285.02479 | 15 | null | null | 1 | 155 | 0.124912 | Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O | 0.124912 | [
"Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O",
"C1=CC=C(C=C1)C2=C(NC(=O)N(C2=O)CC(F)F)Cl",
"CC1=CC(=O)N(C(=O)N1C(F)F)C2=CC=C(C=C2)Cl",
"CC(C1=CC=CC=C1F)N2C(=O)C(=C(NC2=O)Cl)F",
"C1=CC=C(C(=C1)CCN2C(=O)C(=C(NC2=O)Cl)F)F",
"CC1=CC(=O)C(C(=O)N1C)C2=NC(=C(C=C2F)Cl)F",
"C1=CC(=CC(=C1)F)CCN2C(=O)C(=C(NC2=O)Cl)F",
"C... | [
0.12491179257631302,
0.0961579754948616,
0.08207419514656067,
0.07928293943405151,
0.07604321092367172,
0.07371839135885239,
0.07324855774641037,
0.07023045420646667,
0.06909988820552826,
0.06892824918031693,
0.06621817499399185,
0.06597953289747238,
0.06586728245019913,
0.0646591335535049... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,509 | test | Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O | [M-H]- | null | null | 285.02479 | 20 | null | null | 1 | 155 | 0.12526 | Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O | 0.12526 | [
"Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O",
"C1=CC=C(C=C1)C2=C(NC(=O)N(C2=O)CC(F)F)Cl",
"CC1=CC(=O)N(C(=O)N1C(F)F)C2=CC=C(C=C2)Cl",
"CC(C1=CC=CC=C1F)N2C(=O)C(=C(NC2=O)Cl)F",
"C1=CC=C(C(=C1)CCN2C(=O)C(=C(NC2=O)Cl)F)F",
"CC1=CC(=O)C(C(=O)N1C)C2=NC(=C(C=C2F)Cl)F",
"C1=CC(=CC(=C1)F)CCN2C(=O)C(=C(NC2=O)Cl)F",
"C... | [
0.1252600997686386,
0.10088413208723068,
0.08622642606496811,
0.08413220196962357,
0.08045832067728043,
0.07899795472621918,
0.07870477437973022,
0.07408947497606277,
0.0738501325249672,
0.07356005907058716,
0.0719873383641243,
0.07042369991540909,
0.07041876763105392,
0.07036949694156647,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,510 | test | Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O | [M-H]- | null | null | 285.02479 | 20 | null | null | 1 | 155 | 0.119392 | Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O | 0.119392 | [
"Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O",
"C1=CC=C(C=C1)C2=C(NC(=O)N(C2=O)CC(F)F)Cl",
"CC(C1=CC=CC=C1F)N2C(=O)C(=C(NC2=O)Cl)F",
"CC1=CC(=O)C(C(=O)N1C)C2=NC(=C(C=C2F)Cl)F",
"CC1=CC(=O)N(C(=O)N1C(F)F)C2=CC=C(C=C2)Cl",
"C1=CC(=CC(=C1)F)CCN2C(=O)C(=C(NC2=O)Cl)F",
"C1=CC=C(C(=C1)CCN2C(=O)C(=C(NC2=O)Cl)F)F",
... | [
0.11939185857772827,
0.09505821764469147,
0.07830651849508286,
0.07777201384305954,
0.07638426125049591,
0.07138174772262573,
0.07096822559833527,
0.07080067694187164,
0.0693814754486084,
0.06817619502544403,
0.06717504560947418,
0.06593409180641174,
0.06591017544269562,
0.0658538937568664... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,511 | test | Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O | [M-H]- | null | null | 285.02479 | 20 | null | null | 1 | 155 | 0.103639 | Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O | 0.103639 | [
"Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O",
"C1=CC=C(C=C1)C2=C(NC(=O)N(C2=O)CC(F)F)Cl",
"CC1=CC(=O)N(C(=O)N1C(F)F)C2=CC=C(C=C2)Cl",
"C1=CC=C(C(=C1)C2=C(NC(=O)N(C2=O)CCF)Cl)F",
"COC1=NC2=CC=CC=C2C(=C1C(=O)C(F)(F)Cl)N",
"CC(C1=CC=CC=C1F)N2C(=O)C(=C(NC2=O)Cl)F",
"CC1=CC(=O)C(C(=O)N1C)C2=NC(=C(C=C2F)Cl)F",
"C... | [
0.10363868623971939,
0.06818634271621704,
0.04918737709522247,
0.04545104503631592,
0.04544143006205559,
0.043870117515325546,
0.04288414493203163,
0.04199681058526039,
0.04136281460523605,
0.039189502596855164,
0.037709541618824005,
0.03760337084531784,
0.036221057176589966,
0.03594241663... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,512 | test | Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O | [M-H]- | null | null | 285.02479 | 60 | null | null | 1 | 155 | 0.068088 | Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O | 0.068088 | [
"Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O",
"C#CCC(C(=O)N)NC(=O)C1=C(C(=C(C=C1)F)Cl)F",
"C1=CC=C(C=C1)C2=C(NC(=O)N(C2=O)CC(F)F)Cl",
"CN(C1=CC=CC=C1)C(=O)C(=C(C(F)(F)Cl)O)C#N",
"CCCC(=C(C1=CC(=C(C=C1[N+](=O)[O-])F)F)Cl)C#N",
"COC1=NC2=CC=CC=C2C(=C1C(=O)C(F)(F)Cl)N",
"C1=CC=C(C(=C1)C2=C(NC(=O)N(C2=O)CCF)Cl)F"... | [
0.06808788329362869,
0.034162044525146484,
0.032884981483221054,
0.028689194470643997,
0.02621649205684662,
0.021548060700297356,
0.018283948302268982,
0.014252368360757828,
0.012289505451917648,
0.01221675518900156,
0.011820124462246895,
0.010401417501270771,
0.00936003029346466,
0.008391... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,513 | test | Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O | [M-H]- | null | null | 285.02479 | 15 | null | null | 1 | 155 | 0.121937 | Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O | 0.121937 | [
"Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O",
"C1=CC=C(C=C1)C2=C(NC(=O)N(C2=O)CC(F)F)Cl",
"CC1=CC(=O)N(C(=O)N1C(F)F)C2=CC=C(C=C2)Cl",
"CC(C1=CC=CC=C1F)N2C(=O)C(=C(NC2=O)Cl)F",
"C1=CC=C(C(=C1)CCN2C(=O)C(=C(NC2=O)Cl)F)F",
"C1=CC(=CC(=C1)F)CCN2C(=O)C(=C(NC2=O)Cl)F",
"CC1=CC(=O)C(C(=O)N1C)C2=NC(=C(C=C2F)Cl)F",
... | [
0.12193681299686432,
0.09895092248916626,
0.08347474783658981,
0.08005280047655106,
0.07779547572135925,
0.07567285746335983,
0.07298530638217926,
0.07053089141845703,
0.06933492422103882,
0.06889023631811142,
0.06838564574718475,
0.06617149710655212,
0.06601865589618683,
0.065754048526287... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,514 | test | Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O | [M-H]- | null | null | 285.02479 | 20 | null | null | 1 | 155 | 0.125247 | Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O | 0.125247 | [
"Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O",
"C1=CC=C(C=C1)C2=C(NC(=O)N(C2=O)CC(F)F)Cl",
"CC1=CC(=O)N(C(=O)N1C(F)F)C2=CC=C(C=C2)Cl",
"CC(C1=CC=CC=C1F)N2C(=O)C(=C(NC2=O)Cl)F",
"C1=CC=C(C(=C1)CCN2C(=O)C(=C(NC2=O)Cl)F)F",
"C1=CC(=CC(=C1)F)CCN2C(=O)C(=C(NC2=O)Cl)F",
"CC1=CC(=O)C(C(=O)N1C)C2=NC(=C(C=C2F)Cl)F",
... | [
0.1252468228340149,
0.10292217880487442,
0.08748651295900345,
0.08460748940706253,
0.0819234773516655,
0.08018999546766281,
0.0774514451622963,
0.07477972656488419,
0.07381922006607056,
0.07276605814695358,
0.07274084538221359,
0.07083464413881302,
0.07032012939453125,
0.06968618929386139,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,515 | test | Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O | [M-H]- | null | null | 285.02479 | 60 | null | null | 1 | 155 | 0.068407 | Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O | 0.068407 | [
"Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O",
"C#CCC(C(=O)N)NC(=O)C1=C(C(=C(C=C1)F)Cl)F",
"C1=CC=C(C=C1)C2=C(NC(=O)N(C2=O)CC(F)F)Cl",
"CN(C1=CC=CC=C1)C(=O)C(=C(C(F)(F)Cl)O)C#N",
"CCCC(=C(C1=CC(=C(C=C1[N+](=O)[O-])F)F)Cl)C#N",
"COC1=NC2=CC=CC=C2C(=C1C(=O)C(F)(F)Cl)N",
"C1=CC=C(C(=C1)C2=C(NC(=O)N(C2=O)CCF)Cl)F"... | [
0.06840749830007553,
0.03376114368438721,
0.03264288231730461,
0.02840733341872692,
0.02608609013259411,
0.02161245420575142,
0.018209019675850868,
0.013953807763755322,
0.012155719101428986,
0.012120284140110016,
0.012012217193841934,
0.010337483137845993,
0.009495717473328114,
0.00835534... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,516 | test | Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O | [M-H]- | null | null | 285.02479 | 15 | null | null | 1 | 155 | 0.121469 | Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O | 0.121469 | [
"Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O",
"C1=CC=C(C=C1)C2=C(NC(=O)N(C2=O)CC(F)F)Cl",
"CC1=CC(=O)N(C(=O)N1C(F)F)C2=CC=C(C=C2)Cl",
"CC(C1=CC=CC=C1F)N2C(=O)C(=C(NC2=O)Cl)F",
"C1=CC=C(C(=C1)CCN2C(=O)C(=C(NC2=O)Cl)F)F",
"C1=CC(=CC(=C1)F)CCN2C(=O)C(=C(NC2=O)Cl)F",
"CC1=CC(=O)C(C(=O)N1C)C2=NC(=C(C=C2F)Cl)F",
... | [
0.12146861851215363,
0.09868977963924408,
0.08322896808385849,
0.07980872690677643,
0.07765787839889526,
0.07549940049648285,
0.07266116142272949,
0.07034175097942352,
0.06909535825252533,
0.0686255395412445,
0.06806981563568115,
0.06591930985450745,
0.06575549393892288,
0.0655887722969055... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,517 | test | Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O | [M-H]- | null | null | 285.02479 | 20 | null | null | 1 | 155 | 0.12653 | Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O | 0.12653 | [
"Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O",
"C1=CC=C(C=C1)C2=C(NC(=O)N(C2=O)CC(F)F)Cl",
"CC1=CC(=O)N(C(=O)N1C(F)F)C2=CC=C(C=C2)Cl",
"CC(C1=CC=CC=C1F)N2C(=O)C(=C(NC2=O)Cl)F",
"C1=CC=C(C(=C1)CCN2C(=O)C(=C(NC2=O)Cl)F)F",
"C1=CC(=CC(=C1)F)CCN2C(=O)C(=C(NC2=O)Cl)F",
"CC1=CC(=O)C(C(=O)N1C)C2=NC(=C(C=C2F)Cl)F",
... | [
0.1265300065279007,
0.10296589881181717,
0.08773189783096313,
0.084467314183712,
0.08160517364740372,
0.07977140694856644,
0.07730510830879211,
0.07458536326885223,
0.07369441539049149,
0.07280491292476654,
0.07248885184526443,
0.07067421823740005,
0.07022422552108765,
0.06953383982181549,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,518 | test | Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O | [M+H]+ | null | null | 287.03934 | 20 | null | null | 1 | 155 | 0.144847 | Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O | 0.144847 | [
"Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O",
"CC1=CC(=O)C(C(=O)N1C)C2=NC(=C(C=C2F)Cl)F",
"C1=CC=C(C=C1)C2=C(NC(=O)N(C2=O)CC(F)F)Cl",
"C1=CN=C2C=C(C(=CC2=C1Cl)C(=O)N)OCC(F)F",
"CC(C1=CC=CC=C1F)N2C(=O)C(=C(NC2=O)Cl)F",
"CC1=CC(=O)N(C(=O)N1C)C2=C(C=C(C=C2F)Cl)F",
"CC1=CC(=O)N(C(=O)N1C(F)F)C2=CC=C(C=C2)Cl",
"C... | [
0.1448473185300827,
0.09099744260311127,
0.08605554699897766,
0.08452828228473663,
0.07848018407821655,
0.07742353528738022,
0.07635609805583954,
0.07413071393966675,
0.07380867004394531,
0.07317210733890533,
0.07163703441619873,
0.07067175209522247,
0.07059374451637268,
0.0690998062491417... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,519 | test | Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O | [M+H]+ | null | null | 287.03934 | 20 | null | null | 1 | 155 | 0.132449 | Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O | 0.132449 | [
"Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O",
"CC1=CC(=O)C(C(=O)N1C)C2=NC(=C(C=C2F)Cl)F",
"C1=CC=C(C=C1)C2=C(NC(=O)N(C2=O)CC(F)F)Cl",
"C1=CN=C2C=C(C(=CC2=C1Cl)C(=O)N)OCC(F)F",
"CC1=CC(=O)N(C(=O)N1C)C2=C(C=C(C=C2F)Cl)F",
"COC1=NC2=CC=CC=C2C(=C1C(=O)C(F)(F)Cl)N",
"CC(C1=CC=CC=C1F)N2C(=O)C(=C(NC2=O)Cl)F",
"CC1... | [
0.13244937360286713,
0.07584382593631744,
0.07481737434864044,
0.07096339017152786,
0.06640087813138962,
0.06409912556409836,
0.06398014724254608,
0.06101692467927933,
0.06023773178458214,
0.05821375176310539,
0.05739150196313858,
0.05640769749879837,
0.05430862680077553,
0.054264985024929... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,520 | test | Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O | [M+H]+ | null | null | 287.03934 | 60 | null | null | 7 | 155 | 0.078057 | CC1=CC(=O)C(C(=O)N1C)C2=NC(=C(C=C2F)Cl)F | 0.086265 | [
"CC1=CC(=O)C(C(=O)N1C)C2=NC(=C(C=C2F)Cl)F",
"CC(C1=CC=CC=C1F)N2C(=O)C(=C(NC2=O)Cl)F",
"C1=CC(=CC(=C1)F)CCN2C(=O)C(=C(NC2=O)Cl)F",
"C1=CC=C(C=C1)C2=C(NC(=O)N(C2=O)CC(F)F)Cl",
"C1=CC=C(C(=C1)CCN2C(=O)C(=C(NC2=O)Cl)F)F",
"CN1C(=C(C=N1)OC)C(=O)C2=CC(=C(C=C2F)Cl)F",
"Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O",
... | [
0.08626504242420197,
0.08604462444782257,
0.0832795724272728,
0.08202512562274933,
0.08157618343830109,
0.08091147243976593,
0.07805658131837845,
0.0772966668009758,
0.0763225257396698,
0.07532966136932373,
0.07261665165424347,
0.07170310616493225,
0.07149535417556763,
0.06992476433515549,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,521 | test | Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O | [M+H]+ | null | null | 287.03934 | 20 | null | null | 1 | 155 | 0.088421 | Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O | 0.088421 | [
"Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O",
"C1=CC=C(C=C1)C2=C(NC(=O)N(C2=O)CC(F)F)Cl",
"CC(C1=CC=CC=C1F)N2C(=O)C(=C(NC2=O)Cl)F",
"CC1=CC(=O)N(C(=O)N1C)C2=C(C=C(C=C2F)Cl)F",
"CC1=CC(=O)N(C(=O)N1C(F)F)C2=CC=C(C=C2)Cl",
"CC1=CC(=O)C(C(=O)N1C)C2=NC(=C(C=C2F)Cl)F",
"C1=CC=C(C(=C1)CCN2C(=O)C(=C(NC2=O)Cl)F)F",
... | [
0.08842134475708008,
0.054462533444166183,
0.038578055799007416,
0.03814968094229698,
0.03789784014225006,
0.03673088923096657,
0.03613625839352608,
0.03369227424263954,
0.032682355493307114,
0.031596697866916656,
0.029838088899850845,
0.027789385989308357,
0.027048874646425247,
0.02669085... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,522 | test | Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O | [M+H]+ | null | null | 287.03934 | 45 | null | null | 1 | 155 | 0.110808 | Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O | 0.110808 | [
"Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O",
"C1=CC=C(C=C1)C2=C(NC(=O)N(C2=O)CC(F)F)Cl",
"CC1=CC(=O)C(C(=O)N1C)C2=NC(=C(C=C2F)Cl)F",
"CC(C1=CC=CC=C1F)N2C(=O)C(=C(NC2=O)Cl)F",
"CC1=CC(=O)N(C(=O)N1C(F)F)C2=CC=C(C=C2)Cl",
"C1=C(C=C(C=C1F)F)CCN2C(=O)C=C(NC2=O)Cl",
"CC1=CC(=O)N(C(=O)N1C)C2=C(C=C(C=C2F)Cl)F",
"C... | [
0.1108076199889183,
0.08056840300559998,
0.07548130303621292,
0.07077497243881226,
0.06579647958278656,
0.06406054645776749,
0.06359530985355377,
0.062346361577510834,
0.06220925971865654,
0.061974991112947464,
0.06045352295041084,
0.06007927656173706,
0.05801266059279442,
0.05716957151889... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,523 | test | Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O | [M+H]+ | null | null | 287.03934 | 60 | null | null | 7 | 155 | 0.078756 | CC(C1=CC=CC=C1F)N2C(=O)C(=C(NC2=O)Cl)F | 0.08611 | [
"CC(C1=CC=CC=C1F)N2C(=O)C(=C(NC2=O)Cl)F",
"CC1=CC(=O)C(C(=O)N1C)C2=NC(=C(C=C2F)Cl)F",
"C1=CC(=CC(=C1)F)CCN2C(=O)C(=C(NC2=O)Cl)F",
"C1=CC=C(C=C1)C2=C(NC(=O)N(C2=O)CC(F)F)Cl",
"C1=CC=C(C(=C1)CCN2C(=O)C(=C(NC2=O)Cl)F)F",
"CN1C(=C(C=N1)OC)C(=O)C2=CC(=C(C=C2F)Cl)F",
"Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O",
... | [
0.08611010015010834,
0.08607735484838486,
0.08327189832925797,
0.08216185122728348,
0.08168899267911911,
0.08058974146842957,
0.07875644415616989,
0.07739810645580292,
0.07646641880273819,
0.07514959573745728,
0.07261037826538086,
0.07181490957736969,
0.07151161879301071,
0.070323899388313... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,524 | test | Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O | [M+H]+ | null | null | 287.03934 | 20 | null | null | 1 | 155 | 0.089946 | Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O | 0.089946 | [
"Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O",
"C1=CC=C(C=C1)C2=C(NC(=O)N(C2=O)CC(F)F)Cl",
"CC(C1=CC=CC=C1F)N2C(=O)C(=C(NC2=O)Cl)F",
"CC1=CC(=O)N(C(=O)N1C(F)F)C2=CC=C(C=C2)Cl",
"CC1=CC(=O)N(C(=O)N1C)C2=C(C=C(C=C2F)Cl)F",
"CC1=CC(=O)C(C(=O)N1C)C2=NC(=C(C=C2F)Cl)F",
"C1=CC=C(C(=C1)CCN2C(=O)C(=C(NC2=O)Cl)F)F",
... | [
0.08994555473327637,
0.05438825488090515,
0.03823165223002434,
0.03816524147987366,
0.03798737749457359,
0.03619573637843132,
0.03565405681729317,
0.03331920877099037,
0.031982503831386566,
0.030902236700057983,
0.02886585146188736,
0.027472857385873795,
0.026162108406424522,
0.02616207301... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,525 | test | Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O | [M+H]+ | null | null | 287.03934 | 45 | null | null | 1 | 155 | 0.111161 | Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O | 0.111161 | [
"Cc1nn(-c2cc(Cl)ccc2)c(C(F)F)c1C(=O)O",
"C1=CC=C(C=C1)C2=C(NC(=O)N(C2=O)CC(F)F)Cl",
"CC1=CC(=O)C(C(=O)N1C)C2=NC(=C(C=C2F)Cl)F",
"CC(C1=CC=CC=C1F)N2C(=O)C(=C(NC2=O)Cl)F",
"CC1=CC(=O)N(C(=O)N1C(F)F)C2=CC=C(C=C2)Cl",
"C1=C(C=C(C=C1F)F)CCN2C(=O)C=C(NC2=O)Cl",
"CC1=CC(=O)N(C(=O)N1C)C2=C(C=C(C=C2F)Cl)F",
"C... | [
0.11116108298301697,
0.08039715886116028,
0.07499611377716064,
0.07044395059347153,
0.06577905267477036,
0.06364960223436356,
0.0633876845240593,
0.06209523230791092,
0.06183464452624321,
0.06152362748980522,
0.060134030878543854,
0.05971667915582657,
0.05774318426847458,
0.056865870952606... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,526 | test | Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O | [M+H]+ | null | null | 287.03934 | 20 | null | null | 1 | 155 | 0.140684 | Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O | 0.140684 | [
"Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O",
"CC1=CC(=O)C(C(=O)N1C)C2=NC(=C(C=C2F)Cl)F",
"C1=CN=C2C=C(C(=CC2=C1Cl)C(=O)N)OCC(F)F",
"C1=CC=C(C=C1)C2=C(NC(=O)N(C2=O)CC(F)F)Cl",
"C1=CC2=C(C=CC(=C2N=C1)NC(=O)CCl)OC(F)F",
"CC1=CC(=O)N(C(=O)N1C)C2=C(C=C(C=C2F)Cl)F",
"COC1=NC2=CC=CC=C2C(=C1C(=O)C(F)(F)Cl)N",
"COC1=... | [
0.14068356156349182,
0.09490521252155304,
0.09291573613882065,
0.08208294957876205,
0.0805583968758583,
0.08010479062795639,
0.07912900298833847,
0.07780266553163528,
0.07719726860523224,
0.07702867686748505,
0.07403754442930222,
0.07328788936138153,
0.07288858294487,
0.07288118451833725,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,527 | test | Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O | [M+H]+ | null | null | 287.03934 | 20 | null | null | 1 | 155 | 0.138078 | Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O | 0.138078 | [
"Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O",
"CC1=CC(=O)C(C(=O)N1C)C2=NC(=C(C=C2F)Cl)F",
"C1=CN=C2C=C(C(=CC2=C1Cl)C(=O)N)OCC(F)F",
"C1=CC=C(C=C1)C2=C(NC(=O)N(C2=O)CC(F)F)Cl",
"CC1=CC(=O)N(C(=O)N1C)C2=C(C=C(C=C2F)Cl)F",
"COC1=NC2=CC=CC=C2C(=C1C(=O)C(F)(F)Cl)N",
"COC1=CC=C(C=C1)N2C(=CN=C2C(F)(F)Cl)C=O",
"CC(C1... | [
0.13807769119739532,
0.08448001742362976,
0.0831877738237381,
0.07700064778327942,
0.07474987208843231,
0.07305730134248734,
0.06974269449710846,
0.06877439469099045,
0.06692378968000412,
0.06691689044237137,
0.06648969650268555,
0.06574521958827972,
0.06471996754407883,
0.0626189336180687... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,528 | test | Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O | [M+H]+ | null | null | 287.03934 | 60 | null | null | 2 | 155 | 0.11376 | CC1=CC(=O)C(C(=O)N1C)C2=NC(=C(C=C2F)Cl)F | 0.114046 | [
"CC1=CC(=O)C(C(=O)N1C)C2=NC(=C(C=C2F)Cl)F",
"Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O",
"C1=CC2=C(C=CC(=C2N=C1)NC(=O)CCl)OC(F)F",
"C1=CN=C2C=C(C(=CC2=C1Cl)C(=O)N)OCC(F)F",
"CC(C1=CC=CC=C1F)N2C(=O)C(=C(NC2=O)Cl)F",
"CN1C(=C(C=N1)OC)C(=O)C2=CC(=C(C=C2F)Cl)F",
"CC1=C(C=C(C=C1)N2C(=C(C=N2)C(=O)O)C(F)F)Cl",
"C1=... | [
0.11404569447040558,
0.1137600988149643,
0.10232459753751755,
0.10001092404127121,
0.0974266454577446,
0.09541144967079163,
0.0930228903889656,
0.09039005637168884,
0.09011249244213104,
0.08925175666809082,
0.08872472494840622,
0.08794160932302475,
0.08537865430116653,
0.08487692475318909,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,529 | test | Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O | [M+H]+ | null | null | 287.03934 | 20 | null | null | 1 | 155 | 0.083182 | Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O | 0.083182 | [
"Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O",
"C1=CC=C(C=C1)C2=C(NC(=O)N(C2=O)CC(F)F)Cl",
"CC1=CC(=O)N(C(=O)N1C(F)F)C2=CC=C(C=C2)Cl",
"CC1=CC(=O)N(C(=O)N1C)C2=C(C=C(C=C2F)Cl)F",
"CC(C1=CC=CC=C1F)N2C(=O)C(=C(NC2=O)Cl)F",
"C1=CC=C(C(=C1)CCN2C(=O)C(=C(NC2=O)Cl)F)F",
"CC1=CC(=O)C(C(=O)N1C)C2=NC(=C(C=C2F)Cl)F",
"C... | [
0.08318161219358444,
0.053527284413576126,
0.03780408576130867,
0.03776337578892708,
0.03762013465166092,
0.03543590009212494,
0.034815214574337006,
0.03276549279689789,
0.031164515763521194,
0.030300213024020195,
0.029158052057027817,
0.02657628431916237,
0.02606021985411644,
0.0254450142... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,530 | test | Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O | [M+H]+ | null | null | 287.03934 | 45 | null | null | 1 | 155 | 0.122906 | Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O | 0.122906 | [
"Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O",
"CC1=CC(=O)C(C(=O)N1C)C2=NC(=C(C=C2F)Cl)F",
"C1=CC=C(C=C1)C2=C(NC(=O)N(C2=O)CC(F)F)Cl",
"C1=CN=C2C=C(C(=CC2=C1Cl)C(=O)N)OCC(F)F",
"CC(C1=CC=CC=C1F)N2C(=O)C(=C(NC2=O)Cl)F",
"CC1=CC(=O)N(C(=O)N1C)C2=C(C=C(C=C2F)Cl)F",
"C1=CC2=C(C=CC(=C2N=C1)NC(=O)CCl)OC(F)F",
"CC1=C... | [
0.12290626019239426,
0.0899759978055954,
0.08226365596055984,
0.08130140602588654,
0.07559021562337875,
0.07410922646522522,
0.07306432723999023,
0.0722060576081276,
0.07186737656593323,
0.07163365930318832,
0.0681728795170784,
0.06764034926891327,
0.06646890938282013,
0.0663478821516037,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,531 | test | Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O | [M+H]+ | null | null | 287.03934 | 60 | null | null | 2 | 155 | 0.113635 | CC1=CC(=O)C(C(=O)N1C)C2=NC(=C(C=C2F)Cl)F | 0.113836 | [
"CC1=CC(=O)C(C(=O)N1C)C2=NC(=C(C=C2F)Cl)F",
"Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O",
"C1=CC2=C(C=CC(=C2N=C1)NC(=O)CCl)OC(F)F",
"C1=CN=C2C=C(C(=CC2=C1Cl)C(=O)N)OCC(F)F",
"CC(C1=CC=CC=C1F)N2C(=O)C(=C(NC2=O)Cl)F",
"CN1C(=C(C=N1)OC)C(=O)C2=CC(=C(C=C2F)Cl)F",
"CC1=C(C=C(C=C1)N2C(=C(C=N2)C(=O)O)C(F)F)Cl",
"C1=... | [
0.11383599787950516,
0.11363543570041656,
0.10225814580917358,
0.09974484890699387,
0.09728037565946579,
0.09523756057024002,
0.09289397299289703,
0.09018830955028534,
0.08994118869304657,
0.08914216607809067,
0.08855700492858887,
0.08777545392513275,
0.08528385311365128,
0.084743387997150... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,532 | test | Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O | [M+H]+ | null | null | 287.03934 | 20 | null | null | 1 | 155 | 0.083769 | Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O | 0.083769 | [
"Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O",
"C1=CC=C(C=C1)C2=C(NC(=O)N(C2=O)CC(F)F)Cl",
"CC1=CC(=O)N(C(=O)N1C(F)F)C2=CC=C(C=C2)Cl",
"CC1=CC(=O)N(C(=O)N1C)C2=C(C=C(C=C2F)Cl)F",
"CC(C1=CC=CC=C1F)N2C(=O)C(=C(NC2=O)Cl)F",
"C1=CC=C(C(=C1)CCN2C(=O)C(=C(NC2=O)Cl)F)F",
"CC1=CC(=O)C(C(=O)N1C)C2=NC(=C(C=C2F)Cl)F",
"C... | [
0.08376944810152054,
0.053542230278253555,
0.03790421038866043,
0.037768904119729996,
0.037557728588581085,
0.03531619906425476,
0.03473637253046036,
0.03273583576083183,
0.0310317724943161,
0.030137423425912857,
0.028936423361301422,
0.026529746130108833,
0.025876028463244438,
0.025346625... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,533 | test | Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O | [M+H]+ | null | null | 287.03934 | 45 | null | null | 1 | 155 | 0.123107 | Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O | 0.123107 | [
"Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O",
"CC1=CC(=O)C(C(=O)N1C)C2=NC(=C(C=C2F)Cl)F",
"C1=CC=C(C=C1)C2=C(NC(=O)N(C2=O)CC(F)F)Cl",
"C1=CN=C2C=C(C(=CC2=C1Cl)C(=O)N)OCC(F)F",
"CC(C1=CC=CC=C1F)N2C(=O)C(=C(NC2=O)Cl)F",
"CC1=CC(=O)N(C(=O)N1C)C2=C(C=C(C=C2F)Cl)F",
"C1=CC2=C(C=CC(=C2N=C1)NC(=O)CCl)OC(F)F",
"CC1=C... | [
0.12310707569122314,
0.08982017636299133,
0.08209796994924545,
0.081181101500988,
0.07541289925575256,
0.07403304427862167,
0.07307538390159607,
0.07212451100349426,
0.07170329988002777,
0.07157741487026215,
0.06801369041204453,
0.06753996014595032,
0.06631363928318024,
0.06627687811851501... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,534 | test | Cc1nnc2sc(COc3ccccc3Cl)nn2c1=O | [M+H]+ | null | null | 309.02075 | 20 | null | null | 24 | 475 | 0.059721 | C1=CC2=C(C=C(N=C2C=C1Cl)C=NNC(=S)N)C(=O)O | 0.085026 | [
"C1=CC2=C(C=C(N=C2C=C1Cl)C=NNC(=S)N)C(=O)O",
"CN1C(=O)C2=CC=CN(C2=NC1=O)CC3=CN=C(S3)Cl",
"CS(=O)(=O)C1=C(N2C(=NC=N2)N=C1)C3=CC=C(C=C3)Cl",
"C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=CC=C2Cl",
"COC(=O)CC1=NN2C(=CC=NC2=N1)C3=CC=C(S3)Cl",
"C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=C(C=C2)Cl",
"CN1C(=O)C2=C(NC1=S)N=C(N2O)C3=CC... | [
0.08502573519945145,
0.08394981920719147,
0.08376987278461456,
0.07605920732021332,
0.07598259299993515,
0.07291870564222336,
0.07288600504398346,
0.07160770893096924,
0.07079945504665375,
0.07037465274333954,
0.07010932266712189,
0.07005687057971954,
0.06994879245758057,
0.069009602069854... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,535 | test | Cc1nnc2sc(COc3ccccc3Cl)nn2c1=O | [M+H]+ | null | null | 309.02075 | 20 | null | null | 19 | 475 | 0.06361 | CN1C(=O)C2=CC=CN(C2=NC1=O)CC3=CN=C(S3)Cl | 0.086813 | [
"CN1C(=O)C2=CC=CN(C2=NC1=O)CC3=CN=C(S3)Cl",
"C1=CC2=C(C=C(N=C2C=C1Cl)C=NNC(=S)N)C(=O)O",
"CS(=O)(=O)C1=C(N2C(=NC=N2)N=C1)C3=CC=C(C=C3)Cl",
"COC(=O)CC1=NN2C(=CC=NC2=N1)C3=CC=C(S3)Cl",
"C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=CC=C2Cl",
"C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=C(C=C2)Cl",
"CN1C(=O)C2=C(NC1=S)N=C(N2O)C3=CC... | [
0.086812824010849,
0.08659706264734268,
0.08515757322311401,
0.07868966460227966,
0.07812966406345367,
0.07464687526226044,
0.07380475103855133,
0.0735192596912384,
0.07345050573348999,
0.07330328226089478,
0.07328920066356659,
0.0729147419333458,
0.07195912301540375,
0.07098615169525146,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,536 | test | Cc1nnc2sc(COc3ccccc3Cl)nn2c1=O | [M+H]+ | null | null | 309.02075 | 60 | null | null | 36 | 475 | 0.04451 | C1=CC2=C(C=C(N=C2C=C1Cl)C=NNC(=S)N)C(=O)O | 0.074297 | [
"C1=CC2=C(C=C(N=C2C=C1Cl)C=NNC(=S)N)C(=O)O",
"CS(=O)(=O)C1=C(N2C(=NC=N2)N=C1)C3=CC=C(C=C3)Cl",
"CN1C(=O)C2=CC=CN(C2=NC1=O)CC3=CN=C(S3)Cl",
"C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=CC=C2Cl",
"C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=C(C=C2)Cl",
"CN1C=C(C(=N1)C=C(C#N)S(=O)(=O)C2=CC=CC=N2)Cl",
"CN1C(=O)C2=C(NC1=S)N=C(N2O)C... | [
0.0742974728345871,
0.07262735813856125,
0.07020270079374313,
0.0680440217256546,
0.06555362045764923,
0.06283493340015411,
0.0625096932053566,
0.06227345019578934,
0.058747030794620514,
0.058735527098178864,
0.0585162527859211,
0.058068957179784775,
0.058036163449287415,
0.058020558208227... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,537 | test | Cc1nnc2sc(COc3ccccc3Cl)nn2c1=O | [M+H]+ | null | null | 309.02075 | 30 | null | null | 3 | 475 | 0.092961 | CN1C(=O)C2=CC=CN(C2=NC1=O)CC3=CN=C(S3)Cl | 0.099958 | [
"CN1C(=O)C2=CC=CN(C2=NC1=O)CC3=CN=C(S3)Cl",
"C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=CC=C2Cl",
"Cc1nnc2sc(COc3ccccc3Cl)nn2c1=O",
"C1=CC2=C(C=C(N=C2C=C1Cl)C=NNC(=S)N)C(=O)O",
"COC(=O)CC1=NN2C(=CC=NC2=N1)C3=CC=C(S3)Cl",
"CS(=O)(=O)C1=NC(=C(C(=N1)N)C#N)C2=CC=CC=C2Cl",
"C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=C(C=C2)Cl",
... | [
0.09995799511671066,
0.09476415812969208,
0.0929606705904007,
0.09164608269929886,
0.09058614075183868,
0.08931626379489899,
0.08893319964408875,
0.08866484463214874,
0.08838701248168945,
0.08644493669271469,
0.08619704842567444,
0.08365264534950256,
0.08248163759708405,
0.0813374519348144... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,538 | test | Cc1nnc2sc(COc3ccccc3Cl)nn2c1=O | [M+H]+ | null | null | 309.02075 | 20 | null | null | 6 | 475 | 0.072721 | CN1C(=O)C2=CC=CN(C2=NC1=O)CC3=CN=C(S3)Cl | 0.084822 | [
"CN1C(=O)C2=CC=CN(C2=NC1=O)CC3=CN=C(S3)Cl",
"C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=CC=C2Cl",
"C1=CC2=C(C=C(N=C2C=C1Cl)C=NNC(=S)N)C(=O)O",
"COC(=O)CC1=NN2C(=CC=NC2=N1)C3=CC=C(S3)Cl",
"C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=C(C=C2)Cl",
"Cc1nnc2sc(COc3ccccc3Cl)nn2c1=O",
"CS(=O)(=O)C1=NC(=C(C(=N1)N)C#N)C2=CC=CC=C2Cl",
... | [
0.08482164144515991,
0.07884174585342407,
0.0764976218342781,
0.07404725253582001,
0.07368484884500504,
0.07272060215473175,
0.07229691743850708,
0.07215358316898346,
0.07189669460058212,
0.07185884565114975,
0.07030872255563736,
0.06900468468666077,
0.06706041097640991,
0.0656407251954078... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,539 | test | O=S(=O)(Nc1cccn2ncnc12)c1ccccc1Cl | [M-H]- | null | null | 307.0062 | 20 | null | null | 43 | 475 | 0.034957 | C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=CC=C2Cl | 0.064192 | [
"C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=CC=C2Cl",
"CN1C(=O)C2=CC=CN(C2=NC1=O)CC3=CN=C(S3)Cl",
"C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=C(C=C2)Cl",
"C1=CC2=C(C=C(N=C2C=C1Cl)C=NNC(=S)N)C(=O)O",
"CN1C(=NC(=O)C(=O)N1)SCC2=C(C=C(C=C2)C#N)Cl",
"CC1=NC(=CC(=O)N1CC2=NC3=C(C(=O)N2)SC=C3)Cl",
"CS(=O)(=O)C1=C(N2C(=NC=N2)N=C1)C3=... | [
0.0641917884349823,
0.06289026141166687,
0.06196814402937889,
0.054530031979084015,
0.05358421429991722,
0.05312280356884003,
0.052299678325653076,
0.05079327151179314,
0.04942328482866287,
0.047874901443719864,
0.04786258935928345,
0.04668082669377327,
0.045973457396030426,
0.045663714408... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,540 | test | O=S(=O)(Nc1cccn2ncnc12)c1ccccc1Cl | [M-H]- | null | null | 307.0062 | 20 | null | null | 33 | 475 | 0.037125 | C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=CC=C2Cl | 0.065525 | [
"C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=CC=C2Cl",
"CN1C(=O)C2=CC=CN(C2=NC1=O)CC3=CN=C(S3)Cl",
"C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=C(C=C2)Cl",
"C1=CC2=C(C=C(N=C2C=C1Cl)C=NNC(=S)N)C(=O)O",
"CS(=O)(=O)C1=C(N2C(=NC=N2)N=C1)C3=CC=C(C=C3)Cl",
"CN1C(=NC(=O)C(=O)N1)SCC2=C(C=C(C=C2)C#N)Cl",
"CC1=NC(=CC(=O)N1CC2=NC3=C(C(=O... | [
0.06552483141422272,
0.06465750932693481,
0.06302770972251892,
0.05886438488960266,
0.05576970428228378,
0.05475401505827904,
0.05310006067156792,
0.05238594859838486,
0.051563166081905365,
0.04910867661237717,
0.048893608152866364,
0.04877045005559921,
0.048429135233163834,
0.048004135489... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,541 | test | O=S(=O)(Nc1cccn2ncnc12)c1ccccc1Cl | [M-H]- | null | null | 307.0062 | 45 | null | null | 83 | 475 | 0.03143 | C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=CC=C2Cl | 0.065309 | [
"C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=CC=C2Cl",
"C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=C(C=C2)Cl",
"CN1C(=NC(=O)C(=O)N1)SCC2=C(C=C(C=C2)C#N)Cl",
"C1=CC(=C(C=C1Cl)NC(=O)C2=NNC(=O)C=C2)C(=S)N",
"C1=CC(=C(C=C1C(=S)N)Cl)NC(=O)C2=NNC(=O)C=C2",
"C1=CC(=C(C=C1C(=S)N)NC(=O)C2=NNC(=O)C=C2)Cl",
"CN1C(=O)C2=CC=CN(C2=NC1=O)CC... | [
0.0653085708618164,
0.0623440146446228,
0.05850905552506447,
0.05551968514919281,
0.055084384977817535,
0.05484369769692421,
0.05423921346664429,
0.05152497440576553,
0.051372699439525604,
0.05082615464925766,
0.0487215556204319,
0.04769778996706009,
0.04714672639966011,
0.0456433594226837... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,542 | test | O=S(=O)(Nc1cccn2ncnc12)c1ccccc1Cl | [M-H]- | null | null | 307.0062 | 60 | null | null | 120 | 475 | 0.018543 | C1=CC(=C(C=C1C(=S)N)NC(=O)C2=NNC(=O)C=C2)Cl | 0.053363 | [
"C1=CC(=C(C=C1C(=S)N)NC(=O)C2=NNC(=O)C=C2)Cl",
"C1=CC(=C(C=C1C(=S)N)Cl)NC(=O)C2=NNC(=O)C=C2",
"C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=CC=C2Cl",
"C1=CC(=NN=C1)CNS(=O)(=O)C2=CC(=C(C=C2)C#N)Cl",
"C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=C(C=C2)Cl",
"C1=CC(=CC=C1C=NNC(=O)C2=CNC(=S)NC2=O)Cl",
"C1=CC(=C(C=C1Cl)NC(=O)C2=NNC(=... | [
0.053363196551799774,
0.05235332250595093,
0.0444897897541523,
0.0430399551987648,
0.04197607934474945,
0.04186565801501274,
0.04133448004722595,
0.03921245411038399,
0.03843188285827637,
0.03684235364198685,
0.03549240157008171,
0.03545611351728439,
0.035250723361968994,
0.034984402358531... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,543 | test | O=S(=O)(Nc1cccn2ncnc12)c1ccccc1Cl | [M-H]- | null | null | 307.0062 | 20 | null | null | 11 | 475 | 0.042937 | CN1C(=O)C2=CC=CN(C2=NC1=O)CC3=CN=C(S3)Cl | 0.05848 | [
"CN1C(=O)C2=CC=CN(C2=NC1=O)CC3=CN=C(S3)Cl",
"C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=CC=C2Cl",
"C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=C(C=C2)Cl",
"C1=CC2=C(C=C(N=C2C=C1Cl)C=NNC(=S)N)C(=O)O",
"CN1C(=NC(=O)C(=O)N1)SCC2=C(C=C(C=C2)C#N)Cl",
"COC(=O)CC1=NN2C(=CC=NC2=N1)C3=CC=C(S3)Cl",
"CS(=O)(=O)C1=C(N2C(=NC=N2)N=C1)C3=CC... | [
0.0584796704351902,
0.05761831998825073,
0.05401025339961052,
0.0512126162648201,
0.04764094203710556,
0.04744325205683708,
0.04742676764726639,
0.04686193913221359,
0.04377882182598114,
0.0434517003595829,
0.04293657839298248,
0.04234467074275017,
0.04228172451257706,
0.0415773019194603,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,544 | test | O=S(=O)(Nc1cccn2ncnc12)c1ccccc1Cl | [M-H]- | null | null | 307.0062 | 20 | null | null | 11 | 475 | 0.042997 | CN1C(=O)C2=CC=CN(C2=NC1=O)CC3=CN=C(S3)Cl | 0.058366 | [
"CN1C(=O)C2=CC=CN(C2=NC1=O)CC3=CN=C(S3)Cl",
"C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=CC=C2Cl",
"C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=C(C=C2)Cl",
"C1=CC2=C(C=C(N=C2C=C1Cl)C=NNC(=S)N)C(=O)O",
"COC(=O)CC1=NN2C(=CC=NC2=N1)C3=CC=C(S3)Cl",
"CS(=O)(=O)C1=C(N2C(=NC=N2)N=C1)C3=CC=C(C=C3)Cl",
"CN1C(=NC(=O)C(=O)N1)SCC2=C(C=C(C... | [
0.05836563557386398,
0.05727294832468033,
0.05367986485362053,
0.050901420414447784,
0.04733027145266533,
0.04723268002271652,
0.04720677435398102,
0.046753086149692535,
0.04365812614560127,
0.043359458446502686,
0.042997390031814575,
0.042143575847148895,
0.04195766523480415,
0.0411139316... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,545 | test | O=S(=O)(Nc1cccn2ncnc12)c1ccccc1Cl | [M-H]- | null | null | 307.0062 | 60 | null | null | 119 | 475 | 0.018579 | C1=CC(=C(C=C1C(=S)N)NC(=O)C2=NNC(=O)C=C2)Cl | 0.053395 | [
"C1=CC(=C(C=C1C(=S)N)NC(=O)C2=NNC(=O)C=C2)Cl",
"C1=CC(=C(C=C1C(=S)N)Cl)NC(=O)C2=NNC(=O)C=C2",
"C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=CC=C2Cl",
"C1=CC(=NN=C1)CNS(=O)(=O)C2=CC(=C(C=C2)C#N)Cl",
"C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=C(C=C2)Cl",
"C1=CC(=CC=C1C=NNC(=O)C2=CNC(=S)NC2=O)Cl",
"C1=CC(=C(C=C1Cl)NC(=O)C2=NNC(=... | [
0.05339507758617401,
0.0523817278444767,
0.04456588625907898,
0.04308868944644928,
0.04204925522208214,
0.04191335290670395,
0.041385531425476074,
0.039276521652936935,
0.03847477585077286,
0.03688434883952141,
0.03552263602614403,
0.0354887992143631,
0.03528708592057228,
0.035019438713788... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,546 | test | O=S(=O)(Nc1cccn2ncnc12)c1ccccc1Cl | [M-H]- | null | null | 307.0062 | 45 | null | null | 74 | 475 | 0.031551 | C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=CC=C2Cl | 0.063661 | [
"C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=CC=C2Cl",
"C=C1C(=O)N=C(N=N1)SCC(=O)NC2=CC=C(C=C2)Cl",
"CN1C(=NC(=O)C(=O)N1)SCC2=C(C=C(C=C2)C#N)Cl",
"C1=CC(=C(C=C1Cl)NC(=O)C2=NNC(=O)C=C2)C(=S)N",
"C1=CC(=C(C=C1C(=S)N)Cl)NC(=O)C2=NNC(=O)C=C2",
"CN1C(=O)C2=CC=CN(C2=NC1=O)CC3=CN=C(S3)Cl",
"C1=CC(=C(C=C1C(=S)N)NC(=O)C2=NN... | [
0.06366127729415894,
0.06082519143819809,
0.056367162615060806,
0.05394540727138519,
0.05386705696582794,
0.0536411814391613,
0.05338544771075249,
0.050115279853343964,
0.04993871971964836,
0.04914837330579758,
0.04654812440276146,
0.0461091510951519,
0.04555946961045265,
0.043844658881425... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
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