sample_idx int64 503k 560k | fold stringclasses 1
value | smiles stringlengths 11 317 | adduct stringclasses 11
values | precursor_type null | ionmode null | precursor_mz float64 115 1.47k | collision_energy float64 15 75 | instrument_type null | spectrum_id null | rank int64 1 31.5k | n_candidates int64 2 31.5k | gt_score float64 -0.36 0.72 | top1_smiles stringlengths 8 317 | top1_score float64 -0.31 0.74 | top_candidates listlengths 2 50 | top_scores listlengths 2 50 | method stringclasses 4
values | display_name stringclasses 4
values | score_semantics stringclasses 1
value | zero_spectrum_embedding int64 0 0 ⌀ | tie_break_rule stringclasses 1
value | n_top_score_ties int64 1 3 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
507,347 | test | O=S(=O)(NC[C@H](O)Cc1ccccc1)c1ccc(Cl)s1 | [M-H]- | null | null | 330.00309 | 30 | null | null | 8 | 388 | 0.086134 | C1COCCN1C(=S)SCC(=O)C2=C(C=CC(=C2)Cl)O | 0.100847 | [
"C1COCCN1C(=S)SCC(=O)C2=C(C=CC(=C2)Cl)O",
"C1C(C=CS1(=O)=O)NC(=O)CSCC2=CC=CC=C2Cl",
"C1=CC=C(C=C1)CC(CO)C2=C(SC(=C2)Cl)S(=O)(=O)N",
"CC(C(=O)N1CSCC1C(=O)O)SC2=CC=C(C=C2)Cl",
"CC1=C(C=CC=C1S(=O)(=O)NCC2=CC=C(S2)Cl)CO",
"CCCSC=C(C(C#N)S(=O)(=O)C1=CC=C(C=C1)Cl)O",
"C1C(C=CC1NC(=O)CSCC2=CC=C(S2)Cl)C(=O)O",
... | [
0.10084745287895203,
0.09936653822660446,
0.09902806580066681,
0.09415274858474731,
0.09114719927310944,
0.09064839035272598,
0.08742369711399078,
0.08613356202840805,
0.08575379848480225,
0.08557391911745071,
0.08447962999343872,
0.08416403830051422,
0.08279817551374435,
0.082646690309047... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,348 | test | O=S(=O)(NC[C@H](O)Cc1ccccc1)c1ccc(Cl)s1 | [M-H]- | null | null | 330.00309 | 20 | null | null | 12 | 388 | 0.07375 | CC(C(=O)N1CSCC1C(=O)O)SC2=CC=C(C=C2)Cl | 0.094177 | [
"CC(C(=O)N1CSCC1C(=O)O)SC2=CC=C(C=C2)Cl",
"C1C(C=CS1(=O)=O)NC(=O)CSCC2=CC=CC=C2Cl",
"C1COCCN1C(=S)SCC(=O)C2=C(C=CC(=C2)Cl)O",
"C1=CC=C(C=C1)CC(CO)C2=C(SC(=C2)Cl)S(=O)(=O)N",
"CCOC(=O)C1(CSC(=S)N1CC2=CC=C(C=C2)Cl)O",
"CC1=C(C=CC=C1S(=O)(=O)NCC2=CC=C(S2)Cl)CO",
"C1CC(CS(=O)(=O)C1)CSC2=NC3=C(O2)C=C(C=C3)Cl... | [
0.09417687356472015,
0.09069646149873734,
0.08878155797719955,
0.08855386823415756,
0.0838007777929306,
0.08204258978366852,
0.0801786482334137,
0.07957036793231964,
0.07931454479694366,
0.07793231308460236,
0.0747055932879448,
0.07374969124794006,
0.07360483705997467,
0.0722210705280304,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,349 | test | O=S(=O)(NC[C@H](O)Cc1ccccc1)c1ccc(Cl)s1 | [M-H]- | null | null | 330.00309 | 60 | null | null | 18 | 388 | 0.099151 | C1C(=O)N(C(=O)S1)CCOCCSC2=CC=CC=C2Cl | 0.117031 | [
"C1C(=O)N(C(=O)S1)CCOCCSC2=CC=CC=C2Cl",
"C1COCCN1C(=S)SCC(=O)C2=C(C=CC(=C2)Cl)O",
"C1C(C=CS1(=O)=O)NC(=O)CSCC2=CC=CC=C2Cl",
"CCCSC=C(C(C#N)S(=O)(=O)C1=CC=C(C=C1)Cl)O",
"CC1=CSC=C1CNS(=O)(=O)C2=CC(=C(C=C2)Cl)CO",
"CC1=CSC(=N1)CS(=O)(=O)CC2=CC(=C(C=C2)OC)Cl",
"C1=CC(=CC=C1CO)CS(=O)(=O)NCC2=CC=C(S2)Cl",
... | [
0.11703082919120789,
0.11122556030750275,
0.11005648225545883,
0.10821786522865295,
0.10593103617429733,
0.10511640459299088,
0.10442031174898148,
0.10404127836227417,
0.10373571515083313,
0.10306967049837112,
0.10223625600337982,
0.10181401669979095,
0.10102997720241547,
0.100822255015373... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,350 | test | O=S(=O)(NC[C@H](O)Cc1ccccc1)c1ccc(Cl)s1 | [M-H]- | null | null | 330.00309 | 30 | null | null | 8 | 388 | 0.086231 | C1COCCN1C(=S)SCC(=O)C2=C(C=CC(=C2)Cl)O | 0.100904 | [
"C1COCCN1C(=S)SCC(=O)C2=C(C=CC(=C2)Cl)O",
"C1C(C=CS1(=O)=O)NC(=O)CSCC2=CC=CC=C2Cl",
"C1=CC=C(C=C1)CC(CO)C2=C(SC(=C2)Cl)S(=O)(=O)N",
"CC(C(=O)N1CSCC1C(=O)O)SC2=CC=C(C=C2)Cl",
"CC1=C(C=CC=C1S(=O)(=O)NCC2=CC=C(S2)Cl)CO",
"CCCSC=C(C(C#N)S(=O)(=O)C1=CC=C(C=C1)Cl)O",
"C1C(C=CC1NC(=O)CSCC2=CC=C(S2)Cl)C(=O)O",
... | [
0.10090431571006775,
0.09942689538002014,
0.09911931306123734,
0.09417207539081573,
0.09120383113622665,
0.09078287333250046,
0.0874866247177124,
0.08623147010803223,
0.08578595519065857,
0.08570937067270279,
0.08456967771053314,
0.08420585840940475,
0.08286866545677185,
0.0827026218175888... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,351 | test | O=S(=O)(NC[C@H](O)Cc1ccccc1)c1ccc(Cl)s1 | [M-H]- | null | null | 330.00309 | 20 | null | null | 12 | 388 | 0.073793 | CC(C(=O)N1CSCC1C(=O)O)SC2=CC=C(C=C2)Cl | 0.094187 | [
"CC(C(=O)N1CSCC1C(=O)O)SC2=CC=C(C=C2)Cl",
"C1C(C=CS1(=O)=O)NC(=O)CSCC2=CC=CC=C2Cl",
"C1COCCN1C(=S)SCC(=O)C2=C(C=CC(=C2)Cl)O",
"C1=CC=C(C=C1)CC(CO)C2=C(SC(=C2)Cl)S(=O)(=O)N",
"CCOC(=O)C1(CSC(=S)N1CC2=CC=C(C=C2)Cl)O",
"CC1=C(C=CC=C1S(=O)(=O)NCC2=CC=C(S2)Cl)CO",
"C1CC(CS(=O)(=O)C1)CSC2=NC3=C(O2)C=C(C=C3)Cl... | [
0.094187431037426,
0.09072412550449371,
0.08880780637264252,
0.08859244734048843,
0.08381591737270355,
0.08206905424594879,
0.08018174022436142,
0.0795895978808403,
0.07934296131134033,
0.07794976979494095,
0.07473035156726837,
0.07379338145256042,
0.07361742109060287,
0.07223761081695557,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,352 | test | O=S(=O)(NC[C@H](O)Cc1ccccc1)c1ccc(Cl)s1 | [M+Cl]- | null | null | 365.97976 | 20 | null | null | 14 | 388 | 0.090803 | C1COCCN1C(=S)SCC(=O)C2=C(C=CC(=C2)Cl)O | 0.109472 | [
"C1COCCN1C(=S)SCC(=O)C2=C(C=CC(=C2)Cl)O",
"C1C(C=CS1(=O)=O)NC(=O)CSCC2=CC=CC=C2Cl",
"CC(C(=O)N1CSCC1C(=O)O)SC2=CC=C(C=C2)Cl",
"C1=CC=C(C=C1)CC(CO)C2=C(SC(=C2)Cl)S(=O)(=O)N",
"CC1=C(C=CC=C1S(=O)(=O)NCC2=CC=C(S2)Cl)CO",
"CCOC(=O)C1(CSC(=S)N1CC2=CC=C(C=C2)Cl)O",
"C1C(C=CC1NC(=O)CSCC2=CC=C(S2)Cl)C(=O)O",
... | [
0.1094721257686615,
0.10870219767093658,
0.10413599759340286,
0.10326899588108063,
0.10098958015441895,
0.09597951173782349,
0.0951474979519844,
0.09404325485229492,
0.0935637354850769,
0.09281820058822632,
0.09210718423128128,
0.0920419692993164,
0.09119714051485062,
0.09080319851636887,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,353 | test | O=S(=O)(NC[C@H](O)Cc1ccccc1)c1ccc(Cl)s1 | [M+Cl]- | null | null | 365.97976 | 20 | null | null | 16 | 388 | 0.08628 | C1C(C=CS1(=O)=O)NC(=O)CSCC2=CC=CC=C2Cl | 0.105603 | [
"C1C(C=CS1(=O)=O)NC(=O)CSCC2=CC=CC=C2Cl",
"CC(C(=O)N1CSCC1C(=O)O)SC2=CC=C(C=C2)Cl",
"C1COCCN1C(=S)SCC(=O)C2=C(C=CC(=C2)Cl)O",
"CC1=C(C=CC=C1S(=O)(=O)NCC2=CC=C(S2)Cl)CO",
"C1=CC=C(C=C1)CC(CO)C2=C(SC(=C2)Cl)S(=O)(=O)N",
"CCOC(=O)C1(CSC(=S)N1CC2=CC=C(C=C2)Cl)O",
"C1C(N(CS1)C(=O)CSCC2=CC=C(C=C2)Cl)C(=O)O",
... | [
0.1056029200553894,
0.10442643612623215,
0.10434413701295853,
0.09736600518226624,
0.09721647202968597,
0.09574782103300095,
0.0924903154373169,
0.09233319759368896,
0.09062642604112625,
0.08956298232078552,
0.08929601311683655,
0.08872462809085846,
0.08778678625822067,
0.08720699697732925... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,354 | test | O=S(=O)(NC[C@H](O)Cc1ccccc1)c1ccc(Cl)s1 | [M+Cl]- | null | null | 365.97976 | 60 | null | null | 11 | 388 | 0.097414 | C1COCCN1C(=S)SCC(=O)C2=C(C=CC(=C2)Cl)O | 0.109216 | [
"C1COCCN1C(=S)SCC(=O)C2=C(C=CC(=C2)Cl)O",
"C1C(=O)N(C(=O)S1)CCOCCSC2=CC=CC=C2Cl",
"CCCSC=C(C(C#N)S(=O)(=O)C1=CC=C(C=C1)Cl)O",
"C1C(C=CS1(=O)=O)NC(=O)CSCC2=CC=CC=C2Cl",
"CC1=CC(=CC(=C1)S(=O)(=O)Cl)C(=O)NCCSCC#C",
"C1=CC(=CC=C1CO)CS(=O)(=O)NCC2=CC=C(S2)Cl",
"CC1=CSC=C1CNS(=O)(=O)C2=CC(=C(C=C2)Cl)CO",
"C... | [
0.10921601951122284,
0.10868199169635773,
0.10792501270771027,
0.10756930708885193,
0.1013936698436737,
0.10128945857286453,
0.1010739803314209,
0.10070662945508957,
0.09962891787290573,
0.09856827557086945,
0.09741397202014923,
0.09641961008310318,
0.09631604701280594,
0.09592020511627197... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,355 | test | O=S(=O)(NC[C@H](O)Cc1ccccc1)c1ccc(Cl)s1 | [M+Cl]- | null | null | 365.97976 | 15 | null | null | 23 | 388 | 0.067579 | CC(C(=O)N1CSCC1C(=O)O)SC2=CC=C(C=C2)Cl | 0.095325 | [
"CC(C(=O)N1CSCC1C(=O)O)SC2=CC=C(C=C2)Cl",
"C1C(C=CS1(=O)=O)NC(=O)CSCC2=CC=CC=C2Cl",
"CCOC(=O)C1(CSC(=S)N1CC2=CC=C(C=C2)Cl)O",
"C1C(N(CS1)C(=O)CSCC2=CC=C(C=C2)Cl)C(=O)O",
"C1COCCN1C(=S)SCC(=O)C2=C(C=CC(=C2)Cl)O",
"C1CC(CS(=O)(=O)C1)CSC2=NC3=C(O2)C=C(C=C3)Cl",
"CC1=C(C=CC=C1S(=O)(=O)NCC2=CC=C(S2)Cl)CO",
... | [
0.09532471001148224,
0.0872943252325058,
0.08518416434526443,
0.08059059828519821,
0.08056285977363586,
0.0802743136882782,
0.0778139978647232,
0.07668991386890411,
0.07646968215703964,
0.07615772634744644,
0.07306968420743942,
0.07210490107536316,
0.07187215238809586,
0.07182224094867706,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,356 | test | O=S(=O)(NC[C@H](O)Cc1ccccc1)c1ccc(Cl)s1 | [M+Cl]- | null | null | 365.97976 | 20 | null | null | 23 | 388 | 0.06656 | CC(C(=O)N1CSCC1C(=O)O)SC2=CC=C(C=C2)Cl | 0.095728 | [
"CC(C(=O)N1CSCC1C(=O)O)SC2=CC=C(C=C2)Cl",
"C1C(C=CS1(=O)=O)NC(=O)CSCC2=CC=CC=C2Cl",
"CCOC(=O)C1(CSC(=S)N1CC2=CC=C(C=C2)Cl)O",
"C1CC(CS(=O)(=O)C1)CSC2=NC3=C(O2)C=C(C=C3)Cl",
"C1COCCN1C(=S)SCC(=O)C2=C(C=CC(=C2)Cl)O",
"C1C(N(CS1)C(=O)CSCC2=CC=C(C=C2)Cl)C(=O)O",
"CC1=C(C=CC=C1S(=O)(=O)NCC2=CC=C(S2)Cl)CO",
... | [
0.09572818130254745,
0.08679758757352829,
0.08516858518123627,
0.08137120306491852,
0.08052939176559448,
0.07996413111686707,
0.07758380472660065,
0.07698366045951843,
0.07666794955730438,
0.07581020891666412,
0.07369427382946014,
0.07298250496387482,
0.07157334685325623,
0.071460135281085... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,357 | test | CN(Cc1ncnn1CC(F)F)S(=O)(=O)c1ccc(C(=O)O)cc1 | [M-H]- | null | null | 359.06311 | 20 | null | null | 2 | 33 | 0.097086 | CS(=O)(=O)NCCN1C(=O)C=CC(=N1)C2=CN=C(C=C2)OC(F)F | 0.103288 | [
"CS(=O)(=O)NCCN1C(=O)C=CC(=N1)C2=CN=C(C=C2)OC(F)F",
"CN(Cc1ncnn1CC(F)F)S(=O)(=O)c1ccc(C(=O)O)cc1",
"CN(C)S(=O)(=O)C1=CC=CC(=C1)C(=O)NCC2=NC(=NO2)C(F)F",
"CC(C(=O)NCC1=NOC(=N1)C2=C(C=CC=C2F)F)NS(=O)(=O)C",
"C1=CC(=C(C=C1C(=O)NC2C(NC(NC2=O)SCC(=O)O)N)F)F",
"CN1C(=NC=N1)CN(C)S(=O)(=O)C2=CC(=C(C(=C2)F)F)C(=O)... | [
0.1032884493470192,
0.09708616137504578,
0.0930236428976059,
0.09063506871461868,
0.08939090371131897,
0.0845746174454689,
0.08302968740463257,
0.07590402662754059,
0.0723477303981781,
0.07081650197505951,
0.06691926717758179,
0.060223113745450974,
0.05844372510910034,
0.056236837059259415... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,358 | test | CN(Cc1ncnn1CC(F)F)S(=O)(=O)c1ccc(C(=O)O)cc1 | [M-H]- | null | null | 359.06311 | 20 | null | null | 2 | 33 | 0.10156 | CS(=O)(=O)NCCN1C(=O)C=CC(=N1)C2=CN=C(C=C2)OC(F)F | 0.108693 | [
"CS(=O)(=O)NCCN1C(=O)C=CC(=N1)C2=CN=C(C=C2)OC(F)F",
"CN(Cc1ncnn1CC(F)F)S(=O)(=O)c1ccc(C(=O)O)cc1",
"CN(C)S(=O)(=O)C1=CC=CC(=C1)C(=O)NCC2=NC(=NO2)C(F)F",
"CC(C(=O)NCC1=NOC(=N1)C2=C(C=CC=C2F)F)NS(=O)(=O)C",
"C1=CC(=C(C=C1C(=O)NC2C(NC(NC2=O)SCC(=O)O)N)F)F",
"CN1C(=NC=N1)CN(C)S(=O)(=O)C2=CC(=C(C(=C2)F)F)C(=O)... | [
0.10869303345680237,
0.10155964642763138,
0.09689370542764664,
0.09367859363555908,
0.09239710122346878,
0.08772473782300949,
0.08201992511749268,
0.07875572144985199,
0.07723503559827805,
0.07350162416696548,
0.06894935667514801,
0.06531759351491928,
0.06432178616523743,
0.059811685234308... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,359 | test | CN(Cc1ncnn1CC(F)F)S(=O)(=O)c1ccc(C(=O)O)cc1 | [M-H]- | null | null | 359.06311 | 60 | null | null | 2 | 33 | 0.097449 | CS(=O)(=O)NCCN1C(=O)C=CC(=N1)C2=CN=C(C=C2)OC(F)F | 0.099346 | [
"CS(=O)(=O)NCCN1C(=O)C=CC(=N1)C2=CN=C(C=C2)OC(F)F",
"CN(Cc1ncnn1CC(F)F)S(=O)(=O)c1ccc(C(=O)O)cc1",
"CC(C(=O)NCC1=NOC(=N1)C2=C(C=CC=C2F)F)NS(=O)(=O)C",
"CN(C)S(=O)(=O)C1=CC=CC(=C1)C(=O)NCC2=NC(=NO2)C(F)F",
"C1=CC(=C(C=C1C(=O)NC2C(NC(NC2=O)SCC(=O)O)N)F)F",
"CN1C(=NC=N1)CN(C)S(=O)(=O)C2=CC(=C(C(=C2)F)F)C(=O)... | [
0.0993458479642868,
0.09744942933320999,
0.08720699697732925,
0.0870535746216774,
0.08447343111038208,
0.083444744348526,
0.08176321536302567,
0.07069564610719681,
0.06903010606765747,
0.0639609694480896,
0.06367563456296921,
0.053535912185907364,
0.05121316388249397,
0.04959597811102867,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,360 | test | CN(Cc1ncnn1CC(F)F)S(=O)(=O)c1ccc(C(=O)O)cc1 | [M-H]- | null | null | 359.06311 | 30 | null | null | 1 | 33 | 0.102585 | CN(Cc1ncnn1CC(F)F)S(=O)(=O)c1ccc(C(=O)O)cc1 | 0.102585 | [
"CN(Cc1ncnn1CC(F)F)S(=O)(=O)c1ccc(C(=O)O)cc1",
"CS(=O)(=O)NCCN1C(=O)C=CC(=N1)C2=CN=C(C=C2)OC(F)F",
"CC(C(=O)NCC1=NOC(=N1)C2=C(C=CC=C2F)F)NS(=O)(=O)C",
"CN1C(=NC=N1)CN(C)S(=O)(=O)C2=CC(=C(C(=C2)F)F)C(=O)OC",
"CN(C)S(=O)(=O)C1=CC=CC(=C1)C(=O)NCC2=NC(=NO2)C(F)F",
"C1=CC(=C(C=C1C(=O)NC2C(NC(NC2=O)SCC(=O)O)N)F... | [
0.10258471220731735,
0.1007612943649292,
0.08563948422670364,
0.08529260754585266,
0.08496878296136856,
0.0807512030005455,
0.0778597965836525,
0.07138579338788986,
0.06785479187965393,
0.0617951899766922,
0.058111656457185745,
0.052229542285203934,
0.05139785259962082,
0.04899182170629501... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,361 | test | CN(Cc1ncnn1CC(F)F)S(=O)(=O)c1ccc(C(=O)O)cc1 | [M-H]- | null | null | 359.06311 | 20 | null | null | 2 | 33 | 0.095758 | CS(=O)(=O)NCCN1C(=O)C=CC(=N1)C2=CN=C(C=C2)OC(F)F | 0.101633 | [
"CS(=O)(=O)NCCN1C(=O)C=CC(=N1)C2=CN=C(C=C2)OC(F)F",
"CN(Cc1ncnn1CC(F)F)S(=O)(=O)c1ccc(C(=O)O)cc1",
"CN(C)S(=O)(=O)C1=CC=CC(=C1)C(=O)NCC2=NC(=NO2)C(F)F",
"CC(C(=O)NCC1=NOC(=N1)C2=C(C=CC=C2F)F)NS(=O)(=O)C",
"C1=CC(=C(C=C1C(=O)NC2C(NC(NC2=O)SCC(=O)O)N)F)F",
"CN1C(=NC=N1)CN(C)S(=O)(=O)C2=CC(=C(C(=C2)F)F)C(=O)... | [
0.10163307934999466,
0.09575799107551575,
0.08873533457517624,
0.08334466814994812,
0.08244198560714722,
0.08150476217269897,
0.07760342955589294,
0.07224913686513901,
0.06811907887458801,
0.06507399678230286,
0.059961963444948196,
0.0562782883644104,
0.053273193538188934,
0.05088048800826... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,362 | test | CN(Cc1ncnn1CC(F)F)S(=O)(=O)c1ccc(C(=O)O)cc1 | [M-H]- | null | null | 359.06311 | 60 | null | null | 2 | 33 | 0.097456 | CS(=O)(=O)NCCN1C(=O)C=CC(=N1)C2=CN=C(C=C2)OC(F)F | 0.099344 | [
"CS(=O)(=O)NCCN1C(=O)C=CC(=N1)C2=CN=C(C=C2)OC(F)F",
"CN(Cc1ncnn1CC(F)F)S(=O)(=O)c1ccc(C(=O)O)cc1",
"CC(C(=O)NCC1=NOC(=N1)C2=C(C=CC=C2F)F)NS(=O)(=O)C",
"CN(C)S(=O)(=O)C1=CC=CC(=C1)C(=O)NCC2=NC(=NO2)C(F)F",
"C1=CC(=C(C=C1C(=O)NC2C(NC(NC2=O)SCC(=O)O)N)F)F",
"CN1C(=NC=N1)CN(C)S(=O)(=O)C2=CC(=C(C(=C2)F)F)C(=O)... | [
0.09934419393539429,
0.09745635837316513,
0.08721444755792618,
0.08705329895019531,
0.08447719365358353,
0.08344264328479767,
0.08175759762525558,
0.07069093734025955,
0.06903068721294403,
0.06395765393972397,
0.06367867439985275,
0.05353463441133499,
0.0512179359793663,
0.0496016554534435... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,363 | test | CN(Cc1ncnn1CC(F)F)S(=O)(=O)c1ccc(C(=O)O)cc1 | [M-H]- | null | null | 359.06311 | 30 | null | null | 1 | 33 | 0.102572 | CN(Cc1ncnn1CC(F)F)S(=O)(=O)c1ccc(C(=O)O)cc1 | 0.102572 | [
"CN(Cc1ncnn1CC(F)F)S(=O)(=O)c1ccc(C(=O)O)cc1",
"CS(=O)(=O)NCCN1C(=O)C=CC(=N1)C2=CN=C(C=C2)OC(F)F",
"CC(C(=O)NCC1=NOC(=N1)C2=C(C=CC=C2F)F)NS(=O)(=O)C",
"CN1C(=NC=N1)CN(C)S(=O)(=O)C2=CC(=C(C(=C2)F)F)C(=O)OC",
"CN(C)S(=O)(=O)C1=CC=CC(=C1)C(=O)NCC2=NC(=NO2)C(F)F",
"C1=CC(=C(C=C1C(=O)NC2C(NC(NC2=O)SCC(=O)O)N)F... | [
0.10257246345281601,
0.10069204121828079,
0.08558114618062973,
0.0852576419711113,
0.0848739892244339,
0.08067731559276581,
0.07783398777246475,
0.07133103162050247,
0.06777700036764145,
0.061739590018987656,
0.05801663175225258,
0.052135366946458817,
0.05137298256158829,
0.048892933875322... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,364 | test | CN(Cc1ncnn1CC(F)F)S(=O)(=O)c1ccc(C(=O)O)cc1 | [M-H]- | null | null | 359.06311 | 20 | null | null | 2 | 33 | 0.095523 | CS(=O)(=O)NCCN1C(=O)C=CC(=N1)C2=CN=C(C=C2)OC(F)F | 0.100724 | [
"CS(=O)(=O)NCCN1C(=O)C=CC(=N1)C2=CN=C(C=C2)OC(F)F",
"CN(Cc1ncnn1CC(F)F)S(=O)(=O)c1ccc(C(=O)O)cc1",
"CN(C)S(=O)(=O)C1=CC=CC(=C1)C(=O)NCC2=NC(=NO2)C(F)F",
"CC(C(=O)NCC1=NOC(=N1)C2=C(C=CC=C2F)F)NS(=O)(=O)C",
"C1=CC(=C(C=C1C(=O)NC2C(NC(NC2=O)SCC(=O)O)N)F)F",
"CN1C(=NC=N1)CN(C)S(=O)(=O)C2=CC(=C(C(=C2)F)F)C(=O)... | [
0.10072436928749084,
0.09552301466464996,
0.0874275490641594,
0.08243709057569504,
0.0814397782087326,
0.08099187910556793,
0.07746221870183945,
0.0712917149066925,
0.06733487546443939,
0.0639142394065857,
0.05910676717758179,
0.054990287870168686,
0.051876142621040344,
0.04966260492801666... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,365 | test | CN(Cc1ncnn1CC(F)F)S(=O)(=O)c1ccc(C(=O)O)cc1 | [M+H]+ | null | null | 361.07766 | 20 | null | null | 13 | 33 | 0.064163 | CS(=O)(=O)NCCN1C(=O)C=CC(=N1)C2=CN=C(C=C2)OC(F)F | 0.099906 | [
"CS(=O)(=O)NCCN1C(=O)C=CC(=N1)C2=CN=C(C=C2)OC(F)F",
"C1CN2C(CNS2(=O)=O)CN1C(=O)C(=O)NC3=CC(=C(C=C3)F)F",
"CN(C)S(=O)(=O)C1=CC=CC(=C1)C(=O)NCC2=NC(=NO2)C(F)F",
"C1CN(CC1C2=NC=CC(=O)N2)S(=O)(=O)CC3=C(OC=N3)C(F)F",
"CC1=C(C=C(N1C)C(=O)O)S(=O)(=O)N2CC3=CN=NC3C(C2)(F)F",
"C1=CC(=C(C=C1C(=O)NC2C(NC(NC2=O)SCC(=O... | [
0.09990644454956055,
0.09694042056798935,
0.09464192390441895,
0.08995869010686874,
0.08794121444225311,
0.08553718775510788,
0.08332770317792892,
0.07475094497203827,
0.07036581635475159,
0.06832677125930786,
0.06713437288999557,
0.065980464220047,
0.06416251510381699,
0.06260477006435394... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,366 | test | CN(Cc1ncnn1CC(F)F)S(=O)(=O)c1ccc(C(=O)O)cc1 | [M+H]+ | null | null | 361.07766 | 20 | null | null | 9 | 33 | 0.059077 | C1CN2C(CNS2(=O)=O)CN1C(=O)C(=O)NC3=CC(=C(C=C3)F)F | 0.089542 | [
"C1CN2C(CNS2(=O)=O)CN1C(=O)C(=O)NC3=CC(=C(C=C3)F)F",
"CS(=O)(=O)NCCN1C(=O)C=CC(=N1)C2=CN=C(C=C2)OC(F)F",
"CN(C)S(=O)(=O)C1=CC=CC(=C1)C(=O)NCC2=NC(=NO2)C(F)F",
"C1CN(CC1C2=NC=CC(=O)N2)S(=O)(=O)CC3=C(OC=N3)C(F)F",
"CN1C(=NC=N1)CN(C)S(=O)(=O)C2=CC(=C(C(=C2)F)F)C(=O)OC",
"C1=CC(=C(C=C1C(=O)NC2C(NC(NC2=O)SCC(=... | [
0.08954226970672607,
0.0840219184756279,
0.07649103552103043,
0.07328097522258759,
0.07295915484428406,
0.06702346354722977,
0.06574828177690506,
0.05981414020061493,
0.05907730013132095,
0.052398599684238434,
0.0499575100839138,
0.04850315675139427,
0.047541648149490356,
0.045933734625577... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,367 | test | CN(Cc1ncnn1CC(F)F)S(=O)(=O)c1ccc(C(=O)O)cc1 | [M+H]+ | null | null | 361.07766 | 60 | null | null | 6 | 33 | 0.069879 | C1CN2C(CNS2(=O)=O)CN1C(=O)C(=O)NC3=CC(=C(C=C3)F)F | 0.095935 | [
"C1CN2C(CNS2(=O)=O)CN1C(=O)C(=O)NC3=CC(=C(C=C3)F)F",
"CS(=O)(=O)NCCN1C(=O)C=CC(=N1)C2=CN=C(C=C2)OC(F)F",
"CN1C(=NC=N1)CN(C)S(=O)(=O)C2=CC(=C(C(=C2)F)F)C(=O)OC",
"C1CN(CC1C2=NC=CC(=O)N2)S(=O)(=O)CC3=C(OC=N3)C(F)F",
"CN(C)S(=O)(=O)C1=CC=CC(=C1)C(=O)NCC2=NC(=NO2)C(F)F",
"CN(Cc1ncnn1CC(F)F)S(=O)(=O)c1ccc(C(=O... | [
0.09593531489372253,
0.08645279705524445,
0.07932867854833603,
0.07312581688165665,
0.0718681663274765,
0.06987901031970978,
0.06950338184833527,
0.06582716852426529,
0.06517733633518219,
0.06357742846012115,
0.05218185484409332,
0.05166546255350113,
0.05022790655493736,
0.0498132556676864... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,368 | test | CN(Cc1ncnn1CC(F)F)S(=O)(=O)c1ccc(C(=O)O)cc1 | [M+H]+ | null | null | 361.07766 | 30 | null | null | 11 | 33 | 0.054315 | C1CN2C(CNS2(=O)=O)CN1C(=O)C(=O)NC3=CC(=C(C=C3)F)F | 0.087102 | [
"C1CN2C(CNS2(=O)=O)CN1C(=O)C(=O)NC3=CC(=C(C=C3)F)F",
"CS(=O)(=O)NCCN1C(=O)C=CC(=N1)C2=CN=C(C=C2)OC(F)F",
"CN(C)S(=O)(=O)C1=CC=CC(=C1)C(=O)NCC2=NC(=NO2)C(F)F",
"CN1C(=NC=N1)CN(C)S(=O)(=O)C2=CC(=C(C(=C2)F)F)C(=O)OC",
"C1CN(CC1C2=NC=CC(=O)N2)S(=O)(=O)CC3=C(OC=N3)C(F)F",
"C1=CC(=C(C=C1C(=O)NC2C(NC(NC2=O)SCC(=... | [
0.08710192888975143,
0.08544275909662247,
0.08371458202600479,
0.07611196488142014,
0.07611045986413956,
0.07057590782642365,
0.06927349418401718,
0.06469719111919403,
0.05495726317167282,
0.05488045513629913,
0.054314516484737396,
0.05201324075460434,
0.05179427191615105,
0.05097448825836... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,369 | test | CN(Cc1ncnn1CC(F)F)S(=O)(=O)c1ccc(C(=O)O)cc1 | [M+H]+ | null | null | 361.07766 | 20 | null | null | 28 | 33 | 0.036082 | CN(C)S(=O)(=O)C1=CC=CC(=C1)C(=O)NCC2=NC(=NO2)C(F)F | 0.093478 | [
"CN(C)S(=O)(=O)C1=CC=CC(=C1)C(=O)NCC2=NC(=NO2)C(F)F",
"CC1=C(C=C(N1C)C(=O)O)S(=O)(=O)N2CC3=CN=NC3C(C2)(F)F",
"CS(=O)(=O)NCCN1C(=O)C=CC(=N1)C2=CN=C(C=C2)OC(F)F",
"C1CN(CC1C2=NC=CC(=O)N2)S(=O)(=O)CC3=C(OC=N3)C(F)F",
"C1=CC(=C(C=C1C(=O)NC2C(NC(NC2=O)SCC(=O)O)N)F)F",
"C1CN2C(CNS2(=O)=O)CN1C(=O)C(=O)NC3=CC(=C(... | [
0.09347818791866302,
0.09235403686761856,
0.08934319019317627,
0.08767810463905334,
0.07885761559009552,
0.0776844173669815,
0.07136446982622147,
0.06915067136287689,
0.06496268510818481,
0.06219358742237091,
0.06193458288908005,
0.060879021883010864,
0.05906601622700691,
0.057609282433986... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,370 | test | Nc1cc2c(cc1N)C1CC2CN(C(=O)C(F)(F)F)C1 | [M+H]+ | null | null | 286.11617 | 20 | null | null | 333 | 2,282 | 0.066329 | CN1C2=C(C=CC(=C2)F)N=C1N3CCC(C3)OC(F)F | 0.115633 | [
"CN1C2=C(C=CC(=C2)F)N=C1N3CCC(C3)OC(F)F",
"C1C2C(CC1(F)F)OC(=NC2C3=C(C=CC(=C3)N)F)N",
"CN1C2=C(C=C(C=C2)C(F)(F)F)N=C1C3(CCOC3)N",
"C1CCOC(C1)N2C3=C(C=N2)C(=C(C=C3)C(F)(F)F)N",
"C1CC(C2C1OC(=NC2C3=C(C=CC(=C3)N)F)N)(F)F",
"C1CN2CC3=C(C=CC(=C3)C(F)(F)F)C(C(=O)N2C1)N",
"C1C2CN(CC1C3=C2C=C(C=C3N)N)C(=O)C(F)(... | [
0.11563289165496826,
0.10786045342683792,
0.10555113852024078,
0.10467338562011719,
0.10414741188287735,
0.10402849316596985,
0.10322356224060059,
0.10194016993045807,
0.09994632750749588,
0.09868118911981583,
0.0985213965177536,
0.09826480597257614,
0.09764930605888367,
0.0975304692983627... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,371 | test | Nc1cc2c(cc1N)C1CC2CN(C(=O)C(F)(F)F)C1 | [M+H]+ | null | null | 286.11617 | 20 | null | null | 315 | 2,282 | 0.057917 | CN1C2=C(C=CC(=C2)F)N=C1N3CCC(C3)OC(F)F | 0.102442 | [
"CN1C2=C(C=CC(=C2)F)N=C1N3CCC(C3)OC(F)F",
"C1C2C(CC1(F)F)OC(=NC2C3=C(C=CC(=C3)N)F)N",
"C1CC(C2C1OC(=NC2C3=C(C=CC(=C3)N)F)N)(F)F",
"C1CCOC(C1)N2C3=C(C=N2)C(=C(C=C3)C(F)(F)F)N",
"C1C2CN(CC1C3=C2C=C(C=C3N)N)C(=O)C(F)(F)F",
"C1C2CC(C1NC3=NC=C(C=C3)C(F)(F)F)N(C2)C=O",
"CN1C2=C(C=C(C=C2)C(F)(F)F)N=C1C3(CCOC3)... | [
0.10244247317314148,
0.09816163778305054,
0.09434774518013,
0.0925646424293518,
0.09188254177570343,
0.09096000343561172,
0.08979965001344681,
0.08878842741250992,
0.08788900077342987,
0.08723533153533936,
0.08668229728937149,
0.08568072319030762,
0.08489430695772171,
0.0844469740986824,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,372 | test | Nc1cc2c(cc1N)C1CC2CN(C(=O)C(F)(F)F)C1 | [M+H]+ | null | null | 286.11617 | 60 | null | null | 246 | 2,282 | 0.061676 | C1C2C(CC1(F)F)OC(=NC2C3=C(C=CC(=C3)N)F)N | 0.088622 | [
"C1C2C(CC1(F)F)OC(=NC2C3=C(C=CC(=C3)N)F)N",
"CNC(C1=CC(=C(C(=C1)F)F)F)C2=C(C=NN2C)OC",
"CNC(C1=C(C=C(C=C1F)F)F)C2=C(C=NN2C)OC",
"C1CC(C2C1OC(=NC2C3=C(C=CC(=C3)N)F)N)(F)F",
"CC1=C(C(=NN1CC2=CC=C(C=C2)OC)C(F)(F)F)N",
"CNC1=CC(=NN1CC2=CC=C(C=C2)OC)C(F)(F)F",
"C1CC2C(C1)NNC2C(=O)NC3=C(C(=C(C=C3)F)F)F",
"C... | [
0.08862204849720001,
0.08574197441339493,
0.08537422120571136,
0.08356249332427979,
0.0834149569272995,
0.0834140032529831,
0.08274781703948975,
0.08259443938732147,
0.08208444714546204,
0.07895258814096451,
0.07813428342342377,
0.07766233384609222,
0.07729490101337433,
0.07666634023189545... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,373 | test | Nc1cc2c(cc1N)C1CC2CN(C(=O)C(F)(F)F)C1 | [M+H]+ | null | null | 286.11617 | 15 | null | null | 41 | 2,282 | 0.044774 | C1CC2C(CC1N2C=O)NC3=NC=C(C=C3)C(F)(F)F | 0.065288 | [
"C1CC2C(CC1N2C=O)NC3=NC=C(C=C3)C(F)(F)F",
"C1C2C(CC1(F)F)OC(=NC2C3=C(C=CC(=C3)N)F)N",
"C1CC(C2C1OC(=NC2C3=C(C=CC(=C3)N)F)N)(F)F",
"C1CC2C(CC1N2C=O)NC3=NC=CC(=C3)C(F)(F)F",
"C1C2CC(C1NC3=NC=C(C=C3)C(F)(F)F)N(C2)C=O",
"C1CC2C(C1)NNC2C(=O)NC3=C(C(=C(C=C3)F)F)F",
"C1C2CN(CC2CN1C=O)C3=CN=C(C=C3)C(F)(F)F",
... | [
0.06528844684362411,
0.061258137226104736,
0.058121927082538605,
0.05711739882826805,
0.05620580539107323,
0.056038014590740204,
0.05586544796824455,
0.05517152324318886,
0.05502772331237793,
0.054991498589515686,
0.05436735972762108,
0.05424771457910538,
0.05363776162266731,
0.05352683365... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,374 | test | Nc1cc2c(cc1N)C1CC2CN(C(=O)C(F)(F)F)C1 | [M+H]+ | null | null | 286.11617 | 20 | null | null | 147 | 2,282 | 0.047605 | CN1C2=C(C=CC(=C2)F)N=C1N3CCC(C3)OC(F)F | 0.079131 | [
"CN1C2=C(C=CC(=C2)F)N=C1N3CCC(C3)OC(F)F",
"C1C2C(CC1(F)F)OC(=NC2C3=C(C=CC(=C3)N)F)N",
"C1CC2C(CC1N2C=O)NC3=NC=C(C=C3)C(F)(F)F",
"C1CCOC(C1)N2C3=C(C=N2)C(=C(C=C3)C(F)(F)F)N",
"C1CC(C2C1OC(=NC2C3=C(C=CC(=C3)N)F)N)(F)F",
"C1C2CC(C1NC3=NC=C(C=C3)C(F)(F)F)N(C2)C=O",
"C1C2CC(C1NC3=CN=C(C=C3)C(F)(F)F)N(C2)C=O"... | [
0.07913069427013397,
0.07877672463655472,
0.07810977101325989,
0.07563651353120804,
0.07486937195062637,
0.07441198825836182,
0.07226459681987762,
0.0722382664680481,
0.07144006341695786,
0.07129495590925217,
0.07102830708026886,
0.06949058175086975,
0.06919660419225693,
0.0690084919333458... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,375 | test | Nc1cc2c(cc1N)C1CC2CN(C(=O)C(F)(F)F)C1 | [M+H]+ | null | null | 286.11617 | 45 | null | null | 380 | 2,282 | 0.059689 | C1C2C(CC1(F)F)OC(=NC2C3=C(C=CC(=C3)N)F)N | 0.08734 | [
"C1C2C(CC1(F)F)OC(=NC2C3=C(C=CC(=C3)N)F)N",
"C1CC2C(C1)NNC2C(=O)NC3=C(C(=C(C=C3)F)F)F",
"CC1=C(C(=NN1CC2=CC=C(C=C2)OC)C(F)(F)F)N",
"CNC1=CC(=NN1CC2=CC=C(C=C2)OC)C(F)(F)F",
"CN1C2=C(C=CC(=C2)F)N=C1N3CCC(C3)OC(F)F",
"CNC(C1=CC(=C(C(=C1)F)F)F)C2=C(C=NN2C)OC",
"C1CC(C2C1OC(=NC2C3=C(C=CC(=C3)N)F)N)(F)F",
"... | [
0.0873401015996933,
0.08348221331834793,
0.08270810544490814,
0.08263887465000153,
0.08131791651248932,
0.08117172122001648,
0.08048641681671143,
0.08041007816791534,
0.07950934022665024,
0.07901764661073685,
0.07853865623474121,
0.07797679305076599,
0.0774364247918129,
0.07733325660228729... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,376 | test | Nc1cc2c(cc1N)C1CC2CN(C(=O)C(F)(F)F)C1 | [M+H]+ | null | null | 286.11617 | 60 | null | null | 247 | 2,282 | 0.061667 | C1C2C(CC1(F)F)OC(=NC2C3=C(C=CC(=C3)N)F)N | 0.088624 | [
"C1C2C(CC1(F)F)OC(=NC2C3=C(C=CC(=C3)N)F)N",
"CNC(C1=CC(=C(C(=C1)F)F)F)C2=C(C=NN2C)OC",
"CNC(C1=C(C=C(C=C1F)F)F)C2=C(C=NN2C)OC",
"C1CC(C2C1OC(=NC2C3=C(C=CC(=C3)N)F)N)(F)F",
"CNC1=CC(=NN1CC2=CC=C(C=C2)OC)C(F)(F)F",
"CC1=C(C(=NN1CC2=CC=C(C=C2)OC)C(F)(F)F)N",
"C1CC2C(C1)NNC2C(=O)NC3=C(C(=C(C=C3)F)F)F",
"C... | [
0.08862379938364029,
0.08574929088354111,
0.08538131415843964,
0.08356322348117828,
0.08342072367668152,
0.0834205150604248,
0.0827450081706047,
0.0826006531715393,
0.08209077268838882,
0.0789564847946167,
0.07813400030136108,
0.0776669904589653,
0.07730598747730255,
0.0766606330871582,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,377 | test | Nc1cc2c(cc1N)C1CC2CN(C(=O)C(F)(F)F)C1 | [M+H]+ | null | null | 286.11617 | 20 | null | null | 147 | 2,282 | 0.047592 | CN1C2=C(C=CC(=C2)F)N=C1N3CCC(C3)OC(F)F | 0.079135 | [
"CN1C2=C(C=CC(=C2)F)N=C1N3CCC(C3)OC(F)F",
"C1C2C(CC1(F)F)OC(=NC2C3=C(C=CC(=C3)N)F)N",
"C1CC2C(CC1N2C=O)NC3=NC=C(C=C3)C(F)(F)F",
"C1CCOC(C1)N2C3=C(C=N2)C(=C(C=C3)C(F)(F)F)N",
"C1CC(C2C1OC(=NC2C3=C(C=CC(=C3)N)F)N)(F)F",
"C1C2CC(C1NC3=NC=C(C=C3)C(F)(F)F)N(C2)C=O",
"C1C2CC(C1NC3=CN=C(C=C3)C(F)(F)F)N(C2)C=O"... | [
0.07913496345281601,
0.07878083735704422,
0.07810623198747635,
0.07562947273254395,
0.07487456500530243,
0.07440689951181412,
0.07226095348596573,
0.07223781943321228,
0.07143723219633102,
0.07128234207630157,
0.07103030383586884,
0.06948427110910416,
0.06918926537036896,
0.069000765681266... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,378 | test | O=C1OCCN1C1CCN(c2cccc(C(F)(F)F)n2)C1 | [M+H]+ | null | null | 302.11109 | 20 | null | null | 125 | 1,486 | 0.125425 | CC(C)N1C2=C(C=C(C=C2)C(=O)NOC)N=C1C(F)(F)F | 0.168326 | [
"CC(C)N1C2=C(C=C(C=C2)C(=O)NOC)N=C1C(F)(F)F",
"CC(C)NC(=O)C1=C(N=C2N1C=CC=C2OC)C(F)(F)F",
"CC(C)(CN1C2=CC3=C(C=C2N=C1C(F)(F)F)OCO3)N",
"C1COC(CO1)CN2C3=C(C=C(C=C3)C(F)(F)F)N=C2N",
"CN(C)CCN1C2=C(C=C(C=C2)C(=O)O)N=C1C(F)(F)F",
"CC(CN)N1C2=CC3=C(C=C2N=C1C(F)(F)F)OCCO3",
"CN1CCN(CC1)C2=C(C=CC3=C2N=CO3)OC(F... | [
0.16832628846168518,
0.16521720588207245,
0.15954691171646118,
0.1575297862291336,
0.1566774547100067,
0.15594282746315002,
0.15472276508808136,
0.1543908715248108,
0.15352213382720947,
0.15281158685684204,
0.15237849950790405,
0.15230631828308105,
0.15196767449378967,
0.1516360640525818,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,379 | test | O=C1OCCN1C1CCN(c2cccc(C(F)(F)F)n2)C1 | [M+H]+ | null | null | 302.11109 | 20 | null | null | 124 | 1,486 | 0.108199 | CC(C)N1C2=C(C=C(C=C2)C(=O)NOC)N=C1C(F)(F)F | 0.155241 | [
"CC(C)N1C2=C(C=C(C=C2)C(=O)NOC)N=C1C(F)(F)F",
"CC(C)NC(=O)C1=C(N=C2N1C=CC=C2OC)C(F)(F)F",
"CC(C)OC(=O)CN1C2=C(C=C(C=C2)N)N=C1C(F)(F)F",
"CC(NC)N1C(=O)C2=C(C=CC=C2N(C1=O)C)C(F)(F)F",
"CC(C)(C)OC(=O)C1=C(N2C=C(C=CC2=N1)C(F)(F)F)N",
"CC(C(=O)O)N1C2=C(C=C(C=C2)C(F)(F)F)N=C1CCN",
"C1C(=O)NC2=C(C=C(C=C2)C(CCC... | [
0.15524114668369293,
0.1452064961194992,
0.14191541075706482,
0.14114487171173096,
0.1411362588405609,
0.14028723537921906,
0.13972565531730652,
0.13842284679412842,
0.13795891404151917,
0.13786819577217102,
0.1372855007648468,
0.1371404230594635,
0.1358250081539154,
0.13460180163383484,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,380 | test | O=C1OCCN1C1CCN(c2cccc(C(F)(F)F)n2)C1 | [M+H]+ | null | null | 302.11109 | 60 | null | null | 59 | 1,486 | 0.087425 | C1=CC=C2C(=C1)N=CN2CCC(=O)NCC(C(F)(F)F)O | 0.112518 | [
"C1=CC=C2C(=C1)N=CN2CCC(=O)NCC(C(F)(F)F)O",
"CC1=CN2C=C(N=C2C=C1)CN(CC(=O)O)CC(F)(F)F",
"CC(C)(C)OC(=O)C1=C(N2C=C(C=CC2=N1)C(F)(F)F)N",
"C1C(=O)NC2=C(C=C(C=C2)C(CCC(F)(F)F)N)NC1=O",
"C1C(CN1)C(C2=C(C=CC=C2C(F)(F)F)C(=O)N)C(=O)N",
"CC(NC)N1C(=O)C2=C(C=CC=C2N(C1=O)C)C(F)(F)F",
"CC(NC)N1C(=O)C2=C(C=C(C=C2)... | [
0.11251834034919739,
0.11240313202142715,
0.10898610949516296,
0.10767900943756104,
0.1076347678899765,
0.1066032275557518,
0.10637345165014267,
0.10564161837100983,
0.10558047890663147,
0.10489511489868164,
0.10438843816518784,
0.10408595204353333,
0.10396362841129303,
0.10339833050966263... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,381 | test | O=C1OCCN1C1CCN(c2cccc(C(F)(F)F)n2)C1 | [M+H]+ | null | null | 302.11109 | 20 | null | null | 228 | 1,486 | 0.06974 | C1=CC=C2C(=C1)N=CN2CCC(=O)NCC(C(F)(F)F)O | 0.12051 | [
"C1=CC=C2C(=C1)N=CN2CCC(=O)NCC(C(F)(F)F)O",
"C1CN(C2=CC=CC=C21)CC(=O)NC(=O)NCC(F)(F)F",
"C1=CC=C2C(=C1)NC(=N2)CCC(=O)NCC(C(F)(F)F)O",
"C1CC1C(=O)CC#N.C1=CC(=CC=C1NN)OC(F)(F)F",
"CC1=CC=CC2=NC=C(N12)CN(CC(=O)O)CC(F)(F)F",
"CC(C)(C)C(=O)CN1C(=O)N2C=CC=C2C(=N1)C(F)(F)F",
"C1=CC=C2C(=C1)C(=O)NC(=N2)NCCCOCC(... | [
0.12050960958003998,
0.11759434640407562,
0.1127101480960846,
0.10935971885919571,
0.10578562319278717,
0.10478344559669495,
0.10389148443937302,
0.10189346969127655,
0.1004161536693573,
0.09924483299255371,
0.09783926606178284,
0.09630084037780762,
0.09557781368494034,
0.09509168565273285... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,382 | test | O=C1OCCN1C1CCN(c2cccc(C(F)(F)F)n2)C1 | [M+H]+ | null | null | 302.11109 | 45 | null | null | 153 | 1,486 | 0.111512 | CC(C)N1C2=C(C=C(C=C2)C(=O)NOC)N=C1C(F)(F)F | 0.159343 | [
"CC(C)N1C2=C(C=C(C=C2)C(=O)NOC)N=C1C(F)(F)F",
"CC(C)NC(=O)C1=C(N=C2N1C=CC=C2OC)C(F)(F)F",
"CC(C)(CN1C2=CC3=C(C=C2N=C1C(F)(F)F)OCO3)N",
"CN(C)CCN1C2=C(C=C(C=C2)C(=O)O)N=C1C(F)(F)F",
"CC(C)OC(=O)CN1C2=C(C=C(C=C2)N)N=C1C(F)(F)F",
"C1COC(CO1)CN2C3=C(C=C(C=C3)C(F)(F)F)N=C2N",
"CC(CN)N1C2=CC3=C(C=C2N=C1C(F)(F... | [
0.1593434065580368,
0.15576349198818207,
0.1477765440940857,
0.1462162435054779,
0.14505818486213684,
0.1447383463382721,
0.1445481926202774,
0.14414207637310028,
0.14412957429885864,
0.14367051422595978,
0.14244431257247925,
0.14171209931373596,
0.1409563273191452,
0.13994987308979034,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,383 | test | O=C(O)C1CN(Cc2ccccc2)CC1C(F)(F)F | [M-H]- | null | null | 272.09039 | 20 | null | null | 994 | 2,383 | 0.082279 | C1COCCN1C(C=O)C2=CC=C(C=C2)C(F)(F)F | 0.127878 | [
"C1COCCN1C(C=O)C2=CC=C(C=C2)C(F)(F)F",
"C1CNCCC1C2=C(C=CC3=C2OCO3)C(F)(F)F",
"CC1CC2C(C3=C(O2)C=C(C=C3)OC(F)(F)F)NC1",
"C1=CC=C2C(=C1)C=C(O2)C(COCCC(F)(F)F)N",
"C1COCC(N1C=O)C2=CC=C(C=C2)C(C(F)F)F",
"CC1(CC(C2=C(O1)C=CC(=C2)C(F)(F)F)NC=O)C",
"C1CN2C1CC2.C1=CC(=CC=C1C(=O)O)C(F)(F)F",
"C1CN(C(COC1)C2=CC... | [
0.1278780698776245,
0.12238464504480362,
0.12154873460531235,
0.12147866189479828,
0.12137440592050552,
0.12115474045276642,
0.11882468312978745,
0.1179763674736023,
0.11717037856578827,
0.11574888229370117,
0.11559523642063141,
0.11552083492279053,
0.11549326777458191,
0.11527510732412338... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,384 | test | O=C(O)C1CN(Cc2ccccc2)CC1C(F)(F)F | [M-H]- | null | null | 272.09039 | 20 | null | null | 276 | 2,383 | 0.097198 | C1COCCN1C(C=O)C2=CC=C(C=C2)C(F)(F)F | 0.130905 | [
"C1COCCN1C(C=O)C2=CC=C(C=C2)C(F)(F)F",
"CC1(CC(C2=C(O1)C=CC(=C2)C(F)(F)F)NC=O)C",
"C1=CC=C2C(=C1)C=C(O2)C(COCCC(F)(F)F)N",
"C1CNCCC1C2=C(C=CC(=C2)OC(F)(F)F)C=O",
"C1=CC=C2C(=C1)C(=C(O2)COCCC(F)(F)F)CN",
"C1CNCCC1C2=C(C=CC3=C2OCO3)C(F)(F)F",
"C1CNCCC1C2=C(C=CC(=C2)C(F)(F)F)OC=O",
"C1=CC=C2C(=C1)C(=C(O2... | [
0.13090547919273376,
0.12457054108381271,
0.12298207730054855,
0.12273280322551727,
0.12192215025424957,
0.12070950865745544,
0.12008233368396759,
0.11859671771526337,
0.11811835318803787,
0.11667685210704803,
0.11604803800582886,
0.11600939184427261,
0.11598727107048035,
0.115799129009246... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,385 | test | O=C(O)C1CN(Cc2ccccc2)CC1C(F)(F)F | [M-H]- | null | null | 272.09039 | 60 | null | null | 15 | 2,383 | 0.067705 | C1=CC(=CC(=C1)OCCCOCCC(F)(F)F)C#N | 0.082251 | [
"C1=CC(=CC(=C1)OCCCOCCC(F)(F)F)C#N",
"C1=CC(=CC(=C1)OCCOCCCC(F)(F)F)C#N",
"C1CCC(C1)C(=O)CN2C(=O)C=CC=C2C(F)(F)F",
"C1=CC(=CC=C1C#N)OCCCCCOC(F)(F)F",
"C1C(CC2=CC=CC=C21)C(=O)NCC(C(F)(F)F)O",
"C1CC2=C(C=C(C=C2)OCCC(F)(F)F)C(=NO)C1",
"C1=CC=C2C(=C1)C(=C(O2)COCCC(F)(F)F)CN",
"C1=CC(=CC=C1CC#N)OCCOCCC(F)(... | [
0.0822506994009018,
0.08203607052564621,
0.07729791104793549,
0.0764923244714737,
0.07579454034566879,
0.07321454584598541,
0.07190198451280594,
0.07126918435096741,
0.0701669454574585,
0.06916473805904388,
0.06864426285028458,
0.06862546503543854,
0.06861677765846252,
0.06839953362941742,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,386 | test | O=C(O)C1CN(Cc2ccccc2)CC1C(F)(F)F | [M-H]- | null | null | 272.09039 | 30 | null | null | 31 | 2,383 | 0.106571 | C1=CC=C2C(=C1)C(=CO2)CNCCOCC(F)(F)F | 0.131519 | [
"C1=CC=C2C(=C1)C(=CO2)CNCCOCC(F)(F)F",
"C1=CC=C2C(=C1)C=C(O2)CNCCOCC(F)(F)F",
"C1C(OC(=O)C1(F)F)CNCCC2=CC=C(C=C2)F",
"C1C(OC(=O)C1(F)F)CNCCC2=CC=CC=C2F",
"C1C(OC(=O)C1(F)F)CNCCC2=CC(=CC=C2)F",
"C1CN(C(COC1)C2=CC=C(C=C2)C(F)(F)F)C=O",
"C1CC(C1)CNC(=O)C2=CC(=C(C=C2)F)OC(F)F",
"C1=CC2=C(C=C1O)C=C(O2)CCCN... | [
0.13151869177818298,
0.12680262327194214,
0.12469473481178284,
0.1230262964963913,
0.11997482925653458,
0.11845751106739044,
0.11525116860866547,
0.11467215418815613,
0.11433298885822296,
0.11341211944818497,
0.11138537526130676,
0.11128848791122437,
0.11070374399423599,
0.1106936633586883... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,387 | test | O=C(O)C1CN(Cc2ccccc2)CC1C(F)(F)F | [M-H]- | null | null | 272.09039 | 20 | null | null | 1,726 | 2,383 | 0.066717 | CC1CC2C(C3=C(O2)C=C(C=C3)OC(F)(F)F)NC1 | 0.170132 | [
"CC1CC2C(C3=C(O2)C=C(C=C3)OC(F)(F)F)NC1",
"CC1C(C2CC(O1)C3=C(N2)C=CC(=C3)C(F)(F)F)O",
"CC(C)N1CC(C2=C1C=CC(=C2)C(F)(F)F)C(=O)O",
"CC(C1CC(C2=CC=CC=C2N1)C(F)(F)F)C(=O)O",
"CC(C)N1C(CC2=C1C=CC(=C2)C(F)(F)F)C(=O)O",
"CC1COC2COC3=C(C2N1)C=CC(=C3)C(F)(F)F",
"CN1CCOC2C1C3=C(C=C(C=C3)C(F)(F)F)OC2",
"CC(CC1CC... | [
0.1701318770647049,
0.16000504791736603,
0.15470311045646667,
0.1545628309249878,
0.15288367867469788,
0.15159660577774048,
0.15072914958000183,
0.15032002329826355,
0.14956870675086975,
0.14944463968276978,
0.14899662137031555,
0.14853426814079285,
0.1484612673521042,
0.14694644510746002,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,388 | test | O=C(O)C1CN(Cc2ccccc2)CC1C(F)(F)F | [M-H]- | null | null | 272.09039 | 20 | null | null | 1,730 | 2,383 | 0.067106 | CC1CC2C(C3=C(O2)C=C(C=C3)OC(F)(F)F)NC1 | 0.170904 | [
"CC1CC2C(C3=C(O2)C=C(C=C3)OC(F)(F)F)NC1",
"CC1C(C2CC(O1)C3=C(N2)C=CC(=C3)C(F)(F)F)O",
"CC(C)N1CC(C2=C1C=CC(=C2)C(F)(F)F)C(=O)O",
"CC(C1CC(C2=CC=CC=C2N1)C(F)(F)F)C(=O)O",
"CC(C)N1C(CC2=C1C=CC(=C2)C(F)(F)F)C(=O)O",
"CC1COC2COC3=C(C2N1)C=CC(=C3)C(F)(F)F",
"CN1CCOC2C1C3=C(C=C(C=C3)C(F)(F)F)OC2",
"CC(CC1CC... | [
0.17090408504009247,
0.160808727145195,
0.15526755154132843,
0.15516535937786102,
0.15345042943954468,
0.15240547060966492,
0.15153664350509644,
0.1509842425584793,
0.150257870554924,
0.15019464492797852,
0.14939601719379425,
0.14923909306526184,
0.14919431507587433,
0.1476891189813614,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,389 | test | O=C(O)C1CN(Cc2ccccc2)CC1C(F)(F)F | [M-H]- | null | null | 272.09039 | 30 | null | null | 35 | 2,383 | 0.107567 | C1=CC=C2C(=C1)C(=CO2)CNCCOCC(F)(F)F | 0.133303 | [
"C1=CC=C2C(=C1)C(=CO2)CNCCOCC(F)(F)F",
"C1=CC=C2C(=C1)C=C(O2)CNCCOCC(F)(F)F",
"C1C(OC(=O)C1(F)F)CNCCC2=CC=C(C=C2)F",
"C1C(OC(=O)C1(F)F)CNCCC2=CC=CC=C2F",
"C1CN(C(COC1)C2=CC=C(C=C2)C(F)(F)F)C=O",
"C1C(OC(=O)C1(F)F)CNCCC2=CC(=CC=C2)F",
"C1=CC2=C(C=C1O)C=C(O2)CCCNCC(F)(F)F",
"C1=CC2=C(C=CN2)C=C1OCCCOCC(F... | [
0.13330310583114624,
0.12827648222446442,
0.12614421546459198,
0.12471629679203033,
0.1216571033000946,
0.12082478404045105,
0.11702510714530945,
0.1164330542087555,
0.11571259051561356,
0.11463829129934311,
0.11431014537811279,
0.11319021880626678,
0.11302236467599869,
0.11263670027256012... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,390 | test | O=C(O)C1CN(Cc2ccccc2)CC1C(F)(F)F | [M-H]- | null | null | 272.09039 | 60 | null | null | 14 | 2,383 | 0.061958 | C1=CC(=CC(=C1)OCCCOCCC(F)(F)F)C#N | 0.075062 | [
"C1=CC(=CC(=C1)OCCCOCCC(F)(F)F)C#N",
"C1=CC(=CC(=C1)OCCOCCCC(F)(F)F)C#N",
"C1CCC(C1)C(=O)CN2C(=O)C=CC=C2C(F)(F)F",
"C1C(CC2=CC=CC=C21)C(=O)NCC(C(F)(F)F)O",
"C1CC2=C(C=C(C=C2)OCCC(F)(F)F)C(=NO)C1",
"C1=CC(=CC=C1C#N)OCCCCCOC(F)(F)F",
"C1=CC=C2C(=C1)C(=C(O2)COCCC(F)(F)F)CN",
"C1=CC(=CC=C1CC#N)OCCOCCC(F)(... | [
0.07506201416254044,
0.07483835518360138,
0.07309366762638092,
0.07271192967891693,
0.07155680656433105,
0.06920024752616882,
0.0690927505493164,
0.06628362834453583,
0.06545054912567139,
0.06457655131816864,
0.0628013014793396,
0.06244226545095444,
0.062434788793325424,
0.0619576126337051... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,391 | test | O=C(O)C1CN(Cc2ccccc2)CC1C(F)(F)F | [M+H]+ | null | null | 274.10494 | 20 | null | null | 5 | 2,383 | 0.111859 | C1CC(C1)C=NOCC2=CC=C(C=C2)OC(F)(F)F | 0.116188 | [
"C1CC(C1)C=NOCC2=CC=C(C=C2)OC(F)(F)F",
"C1CC(C1)C=NOCC2=CC(=CC=C2)OC(F)(F)F",
"CC1CN(CCCO1)C(=O)C2=CC(=C(C(=C2)F)F)F",
"C1CC(C1)CNC(=O)C2=CC(=C(C=C2)F)OC(F)F",
"O=C(O)C1CN(Cc2ccccc2)CC1C(F)(F)F",
"C1CC(COC1)CNC(=O)C2=CC(=C(C(=C2)F)F)F",
"CCC1CN(CCO1)C(=O)C2=CC(=C(C(=C2)F)F)F",
"CC1(COCCN1C(=O)C2=CC(=C... | [
0.11618807911872864,
0.11503948271274567,
0.1149422898888588,
0.1124640628695488,
0.11185948550701141,
0.11092978715896606,
0.11028462648391724,
0.11021548509597778,
0.11013583838939667,
0.10854428261518478,
0.10819433629512787,
0.10811062902212143,
0.10758975148200989,
0.10742689669132233... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,392 | test | O=C(O)C1CN(Cc2ccccc2)CC1C(F)(F)F | [M+H]+ | null | null | 274.10494 | 20 | null | null | 226 | 2,383 | 0.082626 | C1CC(C1)C=NOCC2=CC(=CC=C2)OC(F)(F)F | 0.107564 | [
"C1CC(C1)C=NOCC2=CC(=CC=C2)OC(F)(F)F",
"C1CC(C1)C=NOCC2=CC=C(C=C2)OC(F)(F)F",
"CC(C(F)F)C(=O)N1CCOC2=C(C1)C=CC(=C2)F",
"CC1CN(CCCO1)C(=O)C2=CC(=C(C(=C2)F)F)F",
"C1CC(C1)CNC(=O)C2=CC(=C(C=C2)F)OC(F)F",
"C1CC(COC1)CNC(=O)C2=CC(=C(C(=C2)F)F)F",
"C1CCOC(C1)CNC(=O)C2=CC(=C(C(=C2)F)F)F",
"CC1(CCCO1)CNC(=O)C... | [
0.10756395012140274,
0.10615459084510803,
0.10553522408008575,
0.10544908046722412,
0.10416917502880096,
0.1039927750825882,
0.10229656845331192,
0.10158762335777283,
0.10140721499919891,
0.10074897110462189,
0.10062158107757568,
0.1005534678697586,
0.10011089593172073,
0.10001227259635925... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,393 | test | O=C(O)C1CN(Cc2ccccc2)CC1C(F)(F)F | [M+H]+ | null | null | 274.10494 | 60 | null | null | 162 | 2,383 | 0.083461 | C1CC(C1)C=NOCC2=CC(=CC=C2)OC(F)(F)F | 0.106468 | [
"C1CC(C1)C=NOCC2=CC(=CC=C2)OC(F)(F)F",
"C1CC(C1)C=NOCC2=CC=C(C=C2)OC(F)(F)F",
"CC1CN(CCCO1)C(=O)C2=CC(=C(C(=C2)F)F)F",
"CC(C(F)F)C(=O)N1CCOC2=C(C1)C=CC(=C2)F",
"C1CC(C1)CNC(=O)C2=CC(=C(C=C2)F)OC(F)F",
"C1CC(COC1)CNC(=O)C2=CC(=C(C(=C2)F)F)F",
"CC1(CCCO1)CNC(=O)C2=CC(=C(C(=C2)F)F)F",
"C1C(OC(=O)C1(F)F)C... | [
0.10646839439868927,
0.10451997816562653,
0.10413213074207306,
0.10282973945140839,
0.10179653763771057,
0.1014525517821312,
0.1000441312789917,
0.09985727071762085,
0.09963243454694748,
0.09958213567733765,
0.09862445294857025,
0.0979371890425682,
0.09792766720056534,
0.09780410677194595,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,394 | test | O=C(O)C1CN(Cc2ccccc2)CC1C(F)(F)F | [M+H]+ | null | null | 274.10494 | 30 | null | null | 184 | 2,383 | 0.082575 | C1CC(C1)C=NOCC2=CC(=CC=C2)OC(F)(F)F | 0.106685 | [
"C1CC(C1)C=NOCC2=CC(=CC=C2)OC(F)(F)F",
"C1CC(C1)C=NOCC2=CC=C(C=C2)OC(F)(F)F",
"CC1CN(CCCO1)C(=O)C2=CC(=C(C(=C2)F)F)F",
"CC(C(F)F)C(=O)N1CCOC2=C(C1)C=CC(=C2)F",
"C1CC(C1)CNC(=O)C2=CC(=C(C=C2)F)OC(F)F",
"C1CC(COC1)CNC(=O)C2=CC(=C(C(=C2)F)F)F",
"CC1(CCCO1)CNC(=O)C2=CC(=C(C(=C2)F)F)F",
"C1CCOC(C1)CNC(=O)C... | [
0.1066853404045105,
0.10470868647098541,
0.1042986512184143,
0.10382356494665146,
0.10213854908943176,
0.10184898972511292,
0.10028661042451859,
0.10021063685417175,
0.1000128835439682,
0.09983497858047485,
0.09907981008291245,
0.09842982888221741,
0.09833134710788727,
0.0980728417634964,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,395 | test | O=C(O)C1CN(Cc2ccccc2)CC1C(F)(F)F | [M+H]+ | null | null | 274.10494 | 20 | null | null | 244 | 2,383 | 0.079173 | C1CC(C1)C=NOCC2=CC(=CC=C2)OC(F)(F)F | 0.1046 | [
"C1CC(C1)C=NOCC2=CC(=CC=C2)OC(F)(F)F",
"C1CC(C1)C=NOCC2=CC=C(C=C2)OC(F)(F)F",
"CC(C(F)F)C(=O)N1CCOC2=C(C1)C=CC(=C2)F",
"CC1CN(CCCO1)C(=O)C2=CC(=C(C(=C2)F)F)F",
"C1CC(C1)CNC(=O)C2=CC(=C(C=C2)F)OC(F)F",
"C1CC(COC1)CNC(=O)C2=CC(=C(C(=C2)F)F)F",
"C1CCOC(C1)CNC(=O)C2=CC(=C(C(=C2)F)F)F",
"CC1(CCCO1)CNC(=O)C... | [
0.10459985584020615,
0.10308775305747986,
0.10275259613990784,
0.10181303322315216,
0.10101976990699768,
0.10044398158788681,
0.0993255078792572,
0.09849005192518234,
0.09794923663139343,
0.0978040099143982,
0.09766926616430283,
0.09660304337739944,
0.09649112075567245,
0.09645095467567444... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,396 | test | O=C(O)C1CN(Cc2ccccc2)CC1C(F)(F)F | [M+H]+ | null | null | 274.10494 | 60 | null | null | 205 | 2,383 | 0.080876 | C1CC(C1)C=NOCC2=CC(=CC=C2)OC(F)(F)F | 0.10587 | [
"C1CC(C1)C=NOCC2=CC(=CC=C2)OC(F)(F)F",
"C1CC(C1)C=NOCC2=CC=C(C=C2)OC(F)(F)F",
"CC(C(F)F)C(=O)N1CCOC2=C(C1)C=CC(=C2)F",
"CC1CN(CCCO1)C(=O)C2=CC(=C(C(=C2)F)F)F",
"C1CC(C1)CNC(=O)C2=CC(=C(C=C2)F)OC(F)F",
"C1CC(COC1)CNC(=O)C2=CC(=C(C(=C2)F)F)F",
"CC1(CCCO1)CNC(=O)C2=CC(=C(C(=C2)F)F)F",
"C1CCOC(C1)CNC(=O)C... | [
0.10587019473314285,
0.10373005270957947,
0.10323907434940338,
0.10305692255496979,
0.10087414085865021,
0.10060453414916992,
0.09920337796211243,
0.09918346256017685,
0.09860363602638245,
0.09849061071872711,
0.09809672832489014,
0.09732173383235931,
0.09723031520843506,
0.097104221582412... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,397 | test | O=C(O)C1CN(Cc2ccccc2)CC1C(F)(F)F | [M+H]+ | null | null | 274.10494 | 30 | null | null | 233 | 2,383 | 0.079634 | C1CC(C1)C=NOCC2=CC(=CC=C2)OC(F)(F)F | 0.105804 | [
"C1CC(C1)C=NOCC2=CC(=CC=C2)OC(F)(F)F",
"CC(C(F)F)C(=O)N1CCOC2=C(C1)C=CC(=C2)F",
"C1CC(C1)C=NOCC2=CC=C(C=C2)OC(F)(F)F",
"CC1CN(CCCO1)C(=O)C2=CC(=C(C(=C2)F)F)F",
"C1CC(C1)CNC(=O)C2=CC(=C(C=C2)F)OC(F)F",
"C1CC(COC1)CNC(=O)C2=CC(=C(C(=C2)F)F)F",
"C1CCOC(C1)CNC(=O)C2=CC(=C(C(=C2)F)F)F",
"CC1(CCCO1)CNC(=O)C... | [
0.10580368340015411,
0.10402069240808487,
0.10362937301397324,
0.10291807353496552,
0.10092794895172119,
0.10072469711303711,
0.09951795637607574,
0.09918123483657837,
0.09856373071670532,
0.09830305725336075,
0.09824734926223755,
0.09757283329963684,
0.09733879566192627,
0.097193516790866... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,398 | test | O=C(O)C1CN(Cc2ccccc2)CC1C(F)(F)F | [M+H]+ | null | null | 274.10494 | 20 | null | null | 316 | 2,383 | 0.074355 | C1CC(C1)C=NOCC2=CC(=CC=C2)OC(F)(F)F | 0.102468 | [
"C1CC(C1)C=NOCC2=CC(=CC=C2)OC(F)(F)F",
"CC(C(F)F)C(=O)N1CCOC2=C(C1)C=CC(=C2)F",
"C1CC(C1)C=NOCC2=CC=C(C=C2)OC(F)(F)F",
"CC1CN(CCCO1)C(=O)C2=CC(=C(C(=C2)F)F)F",
"C1CC(C1)CNC(=O)C2=CC(=C(C=C2)F)OC(F)F",
"C1CC(COC1)CNC(=O)C2=CC(=C(C(=C2)F)F)F",
"C1CCOC(C1)CNC(=O)C2=CC(=C(C(=C2)F)F)F",
"CC1(CCCO1)CNC(=O)C... | [
0.1024678498506546,
0.10197852551937103,
0.10056120902299881,
0.09880654513835907,
0.09819789230823517,
0.09760578721761703,
0.09723541885614395,
0.09595531970262527,
0.0957586020231247,
0.09527607262134552,
0.09505463391542435,
0.09491772949695587,
0.09389283508062363,
0.09382332861423492... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,399 | test | O=C(c1n[nH]nc1)N1CCN(c2ccc(F)cc2)CC1 | [M-H]- | null | null | 274.11096 | 20 | null | null | 251 | 519 | 0.090633 | C1C2CNC1CN2C3=NC4=C(N3)C=CC(=C4C(=O)N)F | 0.13708 | [
"C1C2CNC1CN2C3=NC4=C(N3)C=CC(=C4C(=O)N)F",
"C1CCN(C1)C2=C(C=C3C(=C2)N=C(C(=N3)C(=O)N)N)F",
"C1COC2=C(N1CC3=CN=CN3)C=C(C=C2F)C(=N)N",
"C1CN2C=CN=C2CN1C3=C(C=C(C=C3)C(=NO)N)F",
"CN1C=CC(=N1)CN2C3=CC(=C(C=C3N=C2N)F)OC",
"C1CN(CCN1C2=CC=C(C=C2)F)N3C=NC=NC3=O",
"C1CCN(C1)C(=O)CN2N=C(N=N2)C3=CC=C(C=C3)F",
"... | [
0.13707971572875977,
0.12607227265834808,
0.1257554590702057,
0.12528221309185028,
0.1251712292432785,
0.12507721781730652,
0.12491244077682495,
0.12378903478384018,
0.12340869009494781,
0.12305869162082672,
0.12284914404153824,
0.12256095558404922,
0.12253886461257935,
0.12219773232936859... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,400 | test | O=C(c1n[nH]nc1)N1CCN(c2ccc(F)cc2)CC1 | [M-H]- | null | null | 274.11096 | 20 | null | null | 350 | 519 | 0.073215 | C1C2CNC1CN2C3=NC4=C(N3)C=CC(=C4C(=O)N)F | 0.140373 | [
"C1C2CNC1CN2C3=NC4=C(N3)C=CC(=C4C(=O)N)F",
"C1CCN(C1)C(=O)CN2N=C(N=N2)C3=CC=C(C=C3)F",
"CCC1(NN=C2N1C3=C(C=C(C=C3)F)N=C2)NC(=O)C",
"CN1C=C(C=N1)C2CC(C3=NC(=NN23)C(=O)C4CC4)F",
"C1CCN(C1)C(=O)CN2N=C(N=N2)C3=CC=CC=C3F",
"C1CCNC(=O)C(C1)N2N=C(N=N2)C3=CC=C(C=C3)F",
"CC1C2=C(CCN1C=O)N(N=N2)C3=NC=C(C(=C3)C)F"... | [
0.1403731107711792,
0.13282975554466248,
0.1319296807050705,
0.12992458045482635,
0.129624143242836,
0.12760403752326965,
0.1230042427778244,
0.12286169081926346,
0.12219971418380737,
0.12182319164276123,
0.12154921889305115,
0.12024696171283722,
0.11997704207897186,
0.11986029148101807,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,401 | test | O=C(c1n[nH]nc1)N1CCN(c2ccc(F)cc2)CC1 | [M-H]- | null | null | 274.11096 | 60 | null | null | 7 | 519 | 0.057618 | COCCNCC1=CC(=C(C=C1)N2C=NC(=N2)C#N)F | 0.067055 | [
"COCCNCC1=CC(=C(C=C1)N2C=NC(=N2)C#N)F",
"C1COCCN1C(=N)C(=NNC2=CC=CC=C2F)C#N",
"C1CNCCC1N2C=C(N=N2)C(=O)C3=C(C=NC=C3)F",
"COCCNCC1=C(C=CC=C1F)N2C=NC(=N2)C#N",
"COCCNCC1=C(C=CC(=C1)F)N2C=NC(=N2)C#N",
"C1COCCN1C(=N)C(=NNC2=CC=C(C=C2)F)C#N",
"O=C(c1n[nH]nc1)N1CCN(c2ccc(F)cc2)CC1",
"C1CN(CCN1)C2=C(C(=O)NC(... | [
0.06705451756715775,
0.06665535271167755,
0.06624145060777664,
0.06469769030809402,
0.06329621374607086,
0.062124527990818024,
0.05761837214231491,
0.057286206632852554,
0.053593095391988754,
0.05316300690174103,
0.05272853374481201,
0.052536316215991974,
0.05153282731771469,
0.04996781423... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,402 | test | O=C(c1n[nH]nc1)N1CCN(c2ccc(F)cc2)CC1 | [M-H]- | null | null | 274.11096 | 20 | null | null | 412 | 519 | 0.047158 | C1CC(N(C1)C(=O)C2=CC(=CN=C2)F)CN3C=CN=N3 | 0.099255 | [
"C1CC(N(C1)C(=O)C2=CC(=CN=C2)F)CN3C=CN=N3",
"C1CCC(C1)NC(=O)C2=C(C=C(C=C2)F)N3C=NN=N3",
"CN1C=C(N=N1)NC(=O)N2CCC2C3=CC=C(C=C3)F",
"C1CCN(C1)C(=O)CN2N=C(N=N2)C3=CC=C(C=C3)F",
"C1CCN(C1)C(=O)CN2N=C(N=N2)C3=CC(=CC=C3)F",
"C1CN(CC1N2C=CN=N2)C(=O)NC3=CC=C(C=C3)F",
"C1CCN(C1)C2=C(C=C(C=C2)NC(=O)C3=NNN=C3)F",
... | [
0.09925474226474762,
0.09720394760370255,
0.09623055160045624,
0.09446932375431061,
0.09440424293279648,
0.09343484789133072,
0.09241871535778046,
0.09232176840305328,
0.09182708710432053,
0.09104745090007782,
0.08989357203245163,
0.08989249169826508,
0.08960691094398499,
0.089498251676559... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,403 | test | O=C(c1n[nH]nc1)N1CCN(c2ccc(F)cc2)CC1 | [M-H]- | null | null | 274.11096 | 45 | null | null | 11 | 519 | 0.046671 | C1CNCCC1N2C=C(N=N2)C(=O)C3=C(C=NC=C3)F | 0.061903 | [
"C1CNCCC1N2C=C(N=N2)C(=O)C3=C(C=NC=C3)F",
"C1COCCN1C(=N)C(=NNC2=CC=CC=C2F)C#N",
"C1COCCN1C(=N)C(=NNC2=CC=C(C=C2)F)C#N",
"C1CN(CCN1)C2=C(C(=O)NC(=N2)C3=CC=NC=C3)F",
"COCCNCC1=CC(=C(C=C1)N2C=NC(=N2)C#N)F",
"CC(=O)NC(=NC)C1=C(N(C=N1)C2=CC=C(C=C2)F)N",
"COCCNCC1=C(C=CC(=C1)F)N2C=NC(=N2)C#N",
"C1CN(CCN1)C2... | [
0.06190337985754013,
0.057898957282304764,
0.05446692556142807,
0.052498143166303635,
0.05006188154220581,
0.0499560683965683,
0.04901275783777237,
0.04877142235636711,
0.04876665398478508,
0.0476972870528698,
0.046671271324157715,
0.04542739689350128,
0.044066235423088074,
0.0438996478915... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,404 | test | O=C(c1n[nH]nc1)N1CCN(c2ccc(F)cc2)CC1 | [M-H]- | null | null | 274.11096 | 60 | null | null | 7 | 519 | 0.056794 | C1COCCN1C(=N)C(=NNC2=CC=CC=C2F)C#N | 0.065968 | [
"C1COCCN1C(=N)C(=NNC2=CC=CC=C2F)C#N",
"COCCNCC1=CC(=C(C=C1)N2C=NC(=N2)C#N)F",
"C1CNCCC1N2C=C(N=N2)C(=O)C3=C(C=NC=C3)F",
"COCCNCC1=C(C=CC=C1F)N2C=NC(=N2)C#N",
"COCCNCC1=C(C=CC(=C1)F)N2C=NC(=N2)C#N",
"C1COCCN1C(=N)C(=NNC2=CC=C(C=C2)F)C#N",
"O=C(c1n[nH]nc1)N1CCN(c2ccc(F)cc2)CC1",
"C1CN(CCN1)C2=C(C(=O)NC(... | [
0.0659676343202591,
0.06593678891658783,
0.06549911201000214,
0.06360941380262375,
0.062221966683864594,
0.06141463294625282,
0.056794390082359314,
0.05646973103284836,
0.052526410669088364,
0.05240843817591667,
0.051933109760284424,
0.05165795609354973,
0.05067430064082146,
0.049280896782... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,405 | test | O=C(c1n[nH]nc1)N1CCN(c2ccc(F)cc2)CC1 | [M-H]- | null | null | 274.11096 | 20 | null | null | 412 | 519 | 0.046716 | C1CC(N(C1)C(=O)C2=CC(=CN=C2)F)CN3C=CN=N3 | 0.098723 | [
"C1CC(N(C1)C(=O)C2=CC(=CN=C2)F)CN3C=CN=N3",
"C1CCC(C1)NC(=O)C2=C(C=C(C=C2)F)N3C=NN=N3",
"CN1C=C(N=N1)NC(=O)N2CCC2C3=CC=C(C=C3)F",
"C1CCN(C1)C(=O)CN2N=C(N=N2)C3=CC=C(C=C3)F",
"C1CCN(C1)C(=O)CN2N=C(N=N2)C3=CC(=CC=C3)F",
"C1CN(CC1N2C=CN=N2)C(=O)NC3=CC=C(C=C3)F",
"C1CCN(C1)C2=C(C=C(C=C2)NC(=O)C3=NNN=C3)F",
... | [
0.09872257709503174,
0.09718210995197296,
0.09594115614891052,
0.0945427268743515,
0.09450506418943405,
0.09280860424041748,
0.09248321503400803,
0.09246768802404404,
0.0918271392583847,
0.0910985916852951,
0.08977098762989044,
0.08960562944412231,
0.08929330855607986,
0.08900128304958344,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,406 | test | O=C(c1n[nH]nc1)N1CCN(c2ccc(F)cc2)CC1 | [M-H]- | null | null | 274.11096 | 45 | null | null | 11 | 519 | 0.046654 | C1CNCCC1N2C=C(N=N2)C(=O)C3=C(C=NC=C3)F | 0.062039 | [
"C1CNCCC1N2C=C(N=N2)C(=O)C3=C(C=NC=C3)F",
"C1COCCN1C(=N)C(=NNC2=CC=CC=C2F)C#N",
"C1COCCN1C(=N)C(=NNC2=CC=C(C=C2)F)C#N",
"C1CN(CCN1)C2=C(C(=O)NC(=N2)C3=CC=NC=C3)F",
"CC(=O)NC(=NC)C1=C(N(C=N1)C2=CC=C(C=C2)F)N",
"COCCNCC1=CC(=C(C=C1)N2C=NC(=N2)C#N)F",
"COCCNCC1=C(C=CC(=C1)F)N2C=NC(=N2)C#N",
"C1CN(CCN1)C2... | [
0.0620393231511116,
0.05807441100478172,
0.05467000603675842,
0.052670419216156006,
0.05007931590080261,
0.04994979500770569,
0.049053747206926346,
0.048977404832839966,
0.048724789172410965,
0.04795944318175316,
0.04665429890155792,
0.04559898376464844,
0.04414553940296173,
0.043893631547... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,407 | test | O=C(c1n[nH]nc1)N1CCN(c2ccc(F)cc2)CC1 | [M+H]+ | null | null | 276.12551 | 20 | null | null | 263 | 519 | 0.109725 | C1C2CNC1CN2C3=NC4=C(N3)C=CC(=C4C(=O)N)F | 0.161688 | [
"C1C2CNC1CN2C3=NC4=C(N3)C=CC(=C4C(=O)N)F",
"C1CNCC1C2N=C(NO2)C3=C(C=CC4=C3C=NN4)F",
"C1CN(CC2C1N3C(=CN=N3)CO2)C4=C(C=NC=C4)F",
"CC1=C(OC2=C1C=C(C=C2)F)C(C3=CN=NN3C)NN",
"CC1=C(C=CC(=C1)F)N2C3=NNC(=C3C(=N2)COC)N",
"CN1C=C(C=N1)C2CC(C3=NC(=NN23)C(=O)C4CC4)F",
"CC1=NN(C2=C1N=C(N2C3=C(C=CC(=C3)OC)F)N)C",
... | [
0.1616884469985962,
0.16167467832565308,
0.15583112835884094,
0.15155257284641266,
0.15100239217281342,
0.15005110204219818,
0.14879333972930908,
0.14854806661605835,
0.14835628867149353,
0.14723695814609528,
0.14563977718353271,
0.1452457159757614,
0.145016610622406,
0.14492470026016235,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,408 | test | O=C(c1n[nH]nc1)N1CCN(c2ccc(F)cc2)CC1 | [M+H]+ | null | null | 276.12551 | 20 | null | null | 143 | 519 | 0.11962 | C1CN(CC2C1N3C(=CN=N3)CO2)C4=C(C=NC=C4)F | 0.145925 | [
"C1CN(CC2C1N3C(=CN=N3)CO2)C4=C(C=NC=C4)F",
"C1CN(CCN1C2=CC=C(C=C2)F)N3C=NC=NC3=O",
"C1C2CNC1CN2C3=NC4=C(N3)C=CC(=C4C(=O)N)F",
"C1CNCC1C2N=C(NO2)C3=C(C=CC4=C3C=NN4)F",
"CC1=NN(C2=C1N=C(N2C3=C(C=CC(=C3)OC)F)N)C",
"CC1=NN(C2=C1N=C(N2C3=CC(=C(C=C3)OC)F)N)C",
"CNC1=NC(=NC(=N1)OC)N2CCC3=C2C=C(C=C3)F",
"CN1C... | [
0.14592525362968445,
0.14567777514457703,
0.14419256150722504,
0.1440841108560562,
0.1395268440246582,
0.1377802938222885,
0.13768017292022705,
0.13759581744670868,
0.13675563037395477,
0.136423721909523,
0.13594257831573486,
0.13586077094078064,
0.13584014773368835,
0.13572455942630768,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,409 | test | O=C(c1n[nH]nc1)N1CCN(c2ccc(F)cc2)CC1 | [M+H]+ | null | null | 276.12551 | 60 | null | null | 7 | 519 | 0.121698 | COCCNCC1=C(C=CC(=C1)F)N2C=NC(=N2)C#N | 0.130747 | [
"COCCNCC1=C(C=CC(=C1)F)N2C=NC(=N2)C#N",
"COCCNCC1=C(C=CC=C1F)N2C=NC(=N2)C#N",
"C1COCCN1C(=N)C(=NNC2=CC=CC=C2F)C#N",
"COCCNCC1=CC(=C(C=C1)N2C=NC(=N2)C#N)F",
"C1COCCN1C(=N)C(=NNC2=CC=C(C=C2)F)C#N",
"COCCNCC1=C(C(=CC=C1)F)N2C=NC(=N2)C#N",
"O=C(c1n[nH]nc1)N1CCN(c2ccc(F)cc2)CC1",
"C1COCCN1C(=N)C(=NNC2=CC(=... | [
0.13074731826782227,
0.12929950654506683,
0.12912893295288086,
0.12783023715019226,
0.12667003273963928,
0.12236887216567993,
0.12169848382472992,
0.11754635721445084,
0.11440155655145645,
0.11435870826244354,
0.11000658571720123,
0.10837768018245697,
0.1072101891040802,
0.1061716303229332... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,410 | test | O=C(c1n[nH]nc1)N1CCN(c2ccc(F)cc2)CC1 | [M+H]+ | null | null | 276.12551 | 15 | null | null | 365 | 519 | 0.051695 | C1CN2C=CN=C2CN1C(=O)C3=C(C(=CC=C3)F)NN | 0.094796 | [
"C1CN2C=CN=C2CN1C(=O)C3=C(C(=CC=C3)F)NN",
"C1CN2C=CN=C2CN1C3=C(C=C(C(=C3)C(=O)N)N)F",
"C1CN2C=NN=C2CN1CCC(=O)C3=NC=C(C=C3)F",
"C1CN2C=CN=C2CN1C3=C(C=C(C=C3)C(=NO)N)F",
"C1CN2C=CN=C2CN1C3=C(C=C(C=C3)F)C(=NO)N",
"C1CN(CC1N2C=CN=N2)C(=O)NC3=CC=C(C=C3)F",
"C1CN(CC1C2=CC=C(C=C2)F)C(=O)CN3C=NN=N3",
"C1CC(N(... | [
0.09479644149541855,
0.09407921880483627,
0.09397491067647934,
0.09310875833034515,
0.08966099470853806,
0.08915728330612183,
0.08845862746238708,
0.08808332681655884,
0.08719390630722046,
0.0870068222284317,
0.086661197245121,
0.08576209843158722,
0.08558675646781921,
0.08535072207450867,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,411 | test | O=C(c1n[nH]nc1)N1CCN(c2ccc(F)cc2)CC1 | [M+H]+ | null | null | 276.12551 | 20 | null | null | 424 | 519 | 0.063251 | CC1=NN(C2=C1N=C(N2C3=C(C=CC(=C3)OC)F)N)C | 0.111827 | [
"CC1=NN(C2=C1N=C(N2C3=C(C=CC(=C3)OC)F)N)C",
"C1CCN(C1)C(=O)CN2N=C(N=N2)C3=CC=C(C=C3)F",
"CC1=NN(C2=C1N=C(N2C3=CC(=C(C=C3)OC)F)N)C",
"C1CCN(C1)C2=C(C=C3C(=C2)N=C(C(=N3)C(=O)N)N)F",
"C1CCNC(=O)C(C1)N2N=C(N=N2)C3=CC=C(C=C3)F",
"CC1=NN(C2=C1N=C(N2C3=CC(=C(C=C3)F)OC)N)C",
"CC1=NN(C2=C1N=C(N2C3=C(C=C(C=C3)F)O... | [
0.11182685941457748,
0.11037543416023254,
0.10764817148447037,
0.10759155452251434,
0.10716962069272995,
0.10672678053379059,
0.10621599107980728,
0.10543570667505264,
0.10533219575881958,
0.10527870804071426,
0.10493437200784683,
0.10467500239610672,
0.10424380749464035,
0.104238994419574... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,412 | test | CC1=NNC(=O)C(CC(=O)Nc2ccc(I)cc2)C1 | [M-H]- | null | null | 370.0058 | 20 | null | null | 130 | 379 | 0.060519 | C1=CC=C(C=C1)OCCCNC2=C(C(=O)NC=N2)I | 0.120756 | [
"C1=CC=C(C=C1)OCCCNC2=C(C(=O)NC=N2)I",
"CC1=C(C=CC(=C1)I)NC(=O)C(=CNCCO)C#N",
"C1=CC=[N+](C(=C1)C=NO)COC[N+]2=CC=CC(=C2)I",
"C1=CC(=C(C=C1C(=O)NCCCC2=NC=CN2)O)I",
"C1=CC(=C(C=C1C(=O)NCCCN2C=CN=C2)O)I",
"C1=CC=C(C(=C1)C(=O)NCCCNC(=O)CC#N)I",
"COCCN1C=C(C=N1)NC(=O)C2=CC=CC=C2I",
"C1=CC(=CC=C1CN2C(=O)C=C... | [
0.12075585871934891,
0.1150301992893219,
0.11351098120212555,
0.11030961573123932,
0.10362984240055084,
0.10210487246513367,
0.09937876462936401,
0.09861105680465698,
0.09402762353420258,
0.09358398616313934,
0.09283222258090973,
0.09274795651435852,
0.09261523932218552,
0.0924054905772209... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,413 | test | CC1=NNC(=O)C(CC(=O)Nc2ccc(I)cc2)C1 | [M-H]- | null | null | 370.0058 | 20 | null | null | 106 | 379 | 0.06041 | C1=CC=C(C=C1)OCCCNC2=C(C(=O)NC=N2)I | 0.116125 | [
"C1=CC=C(C=C1)OCCCNC2=C(C(=O)NC=N2)I",
"CC1=C(C=CC(=C1)I)NC(=O)C(=CNCCO)C#N",
"C1=CC=[N+](C(=C1)C=NO)COC[N+]2=CC=CC(=C2)I",
"C1=CC(=C(C=C1C(=O)NCCCC2=NC=CN2)O)I",
"C1=CC(=C(C=C1C(=O)NCCCN2C=CN=C2)O)I",
"C1=CC=C(C(=C1)C(=O)NCCCNC(=O)CC#N)I",
"C1=CC(=CC=C1CN2C(=O)C=C(C=N2)OCCN)I",
"COCCN1C=C(C=N1)NC(=O)... | [
0.11612477898597717,
0.10924714803695679,
0.10847531259059906,
0.10482514649629593,
0.09768663346767426,
0.09752792865037918,
0.09346672147512436,
0.09275912493467331,
0.08942508697509766,
0.08888628333806992,
0.08806174993515015,
0.08791530132293701,
0.0878910943865776,
0.0873821601271629... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,414 | test | CC1=NNC(=O)C(CC(=O)Nc2ccc(I)cc2)C1 | [M-H]- | null | null | 370.0058 | 60 | null | null | 155 | 379 | 0.059834 | CC1=C(C=CC(=C1)I)NC(=O)C(=CNCCO)C#N | 0.127596 | [
"CC1=C(C=CC(=C1)I)NC(=O)C(=CNCCO)C#N",
"C1=CC=C(C=C1)OCCCNC2=C(C(=O)NC=N2)I",
"C1=CC(=C(C=C1C(=O)NCCCC2=NC=CN2)O)I",
"C1=CC=[N+](C(=C1)C=NO)COC[N+]2=CC=CC(=C2)I",
"C1=CC(=C(C=C1C(=O)NCCCN2C=CN=C2)O)I",
"COCCN1C=C(C=N1)NC(=O)C2=CC=CC=C2I",
"CN1C(=CC=N1)CCNC(=O)C2=CC(=C(C=C2)I)O",
"C1=CC=C(C(=C1)C(=O)NC... | [
0.12759624421596527,
0.11445917189121246,
0.1138433963060379,
0.11257351189851761,
0.11115734279155731,
0.10981103032827377,
0.10308121889829636,
0.10256914049386978,
0.10204972326755524,
0.10135097056627274,
0.10073208808898926,
0.10055024176836014,
0.09935425221920013,
0.0989924520254135... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,415 | test | CC1=NNC(=O)C(CC(=O)Nc2ccc(I)cc2)C1 | [M-H]- | null | null | 370.0058 | 15 | null | null | 32 | 379 | 0.057123 | C1=CC=C(C=C1)OCCCNC2=C(C(=O)NC=N2)I | 0.100185 | [
"C1=CC=C(C=C1)OCCCNC2=C(C(=O)NC=N2)I",
"C1=CC=[N+](C(=C1)C=NO)COC[N+]2=CC=CC(=C2)I",
"C1=CC(=C(C=C1C(=O)NCCCC2=NC=CN2)O)I",
"C1CN(CCN1CC#N)C(=O)C2=CC(=C(C=C2)I)O",
"CC1=C(C=CC(=C1)I)NC(=O)C(=CNCCO)C#N",
"C1=CC=C(C(=C1)C(=O)NCCCNC(=O)CC#N)I",
"COCCC1=CC=CC=C1NC2=C(C(=O)NC=N2)I",
"C1=CC(=CC=C1CN2C(=O)C=... | [
0.10018467903137207,
0.08949628472328186,
0.08174524456262589,
0.0808735340833664,
0.0794089138507843,
0.0785188227891922,
0.07561755180358887,
0.07225755602121353,
0.07155010849237442,
0.07042771577835083,
0.07037219405174255,
0.070353664457798,
0.07007341086864471,
0.06870022416114807,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,416 | test | CC1=NNC(=O)C(CC(=O)Nc2ccc(I)cc2)C1 | [M-H]- | null | null | 370.0058 | 20 | null | null | 36 | 379 | 0.057 | C1=CC=C(C=C1)OCCCNC2=C(C(=O)NC=N2)I | 0.101466 | [
"C1=CC=C(C=C1)OCCCNC2=C(C(=O)NC=N2)I",
"C1=CC=[N+](C(=C1)C=NO)COC[N+]2=CC=CC(=C2)I",
"C1=CC(=C(C=C1C(=O)NCCCC2=NC=CN2)O)I",
"CC1=C(C=CC(=C1)I)NC(=O)C(=CNCCO)C#N",
"C1CN(CCN1CC#N)C(=O)C2=CC(=C(C=C2)I)O",
"C1=CC=C(C(=C1)C(=O)NCCCNC(=O)CC#N)I",
"COCCC1=CC=CC=C1NC2=C(C(=O)NC=N2)I",
"C1=CC(=CC=C1CN2C(=O)C=... | [
0.10146646946668625,
0.0909680426120758,
0.08396395295858383,
0.08244208991527557,
0.0813789814710617,
0.08028741925954819,
0.07654213905334473,
0.07425263524055481,
0.0742453783750534,
0.07163924723863602,
0.07131817936897278,
0.0712285041809082,
0.07032836973667145,
0.06940441578626633,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,417 | test | CC1=NNC(=O)C(CC(=O)Nc2ccc(I)cc2)C1 | [M+H]+ | null | null | 372.02035 | 20 | null | null | 5 | 379 | 0.126915 | C1C2=NN(C(=O)N2C3=CC=CC=C3O1)CCCCI | 0.155069 | [
"C1C2=NN(C(=O)N2C3=CC=CC=C3O1)CCCCI",
"CN1C(=O)NC(=O)C12CC3=C(C2)C(=C(C=C3)N)CI",
"CCN1C=C(C=N1)C2=CC(=C(C=C2)OC)C(=O)NI",
"CC1CC(=O)NN=C1C2=CC=C(C=C2)NC(=O)CI",
"CC1=NNC(=O)C(CC(=O)Nc2ccc(I)cc2)C1",
"C1CC(=CI)OC(=O)C1C2=CC=C(C=C2)N=C(N)N",
"CC1=C(C=CC2=C1CCC2NI)C3C(=O)NC(=O)N3",
"C1C(CC(=O)OC1=CI)C2=... | [
0.1550692468881607,
0.14533476531505585,
0.13811703026294708,
0.1378902792930603,
0.12691494822502136,
0.12592187523841858,
0.11994703859090805,
0.11535653471946716,
0.11387109756469727,
0.1070585548877716,
0.10013945400714874,
0.09377111494541168,
0.09113394469022751,
0.0903434306383133,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,418 | test | CC1=NNC(=O)C(CC(=O)Nc2ccc(I)cc2)C1 | [M+H]+ | null | null | 372.02035 | 20 | null | null | 6 | 379 | 0.091174 | C1C2=NN(C(=O)N2C3=CC=CC=C3O1)CCCCI | 0.12522 | [
"C1C2=NN(C(=O)N2C3=CC=CC=C3O1)CCCCI",
"CCN1C=C(C=N1)C2=CC(=C(C=C2)OC)C(=O)NI",
"CC1CC(=O)NN=C1C2=CC=C(C=C2)NC(=O)CI",
"CN1C(=O)NC(=O)C12CC3=C(C2)C(=C(C=C3)N)CI",
"CC1=NN(C=C1CNC(=O)C2=CC=C(C=C2)OI)C",
"CC1=NNC(=O)C(CC(=O)Nc2ccc(I)cc2)C1",
"CC1=CC(=C(C=C1O)C)N=NC2=IN(C=CC=C2)O",
"CC1=C(C=CC2=C1CCC2NI)C... | [
0.12521959841251373,
0.10957437008619308,
0.1087837889790535,
0.10849014669656754,
0.10693483054637909,
0.09117372334003448,
0.09085582941770554,
0.08943188190460205,
0.08558505773544312,
0.07900270074605942,
0.07743947952985764,
0.06055181473493576,
0.05955727770924568,
0.0589363053441047... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,419 | test | CC1=NNC(=O)C(CC(=O)Nc2ccc(I)cc2)C1 | [M+H]+ | null | null | 372.02035 | 60 | null | null | 10 | 379 | 0.060361 | C1C2=NN(C(=O)N2C3=CC=CC=C3O1)CCCCI | 0.109646 | [
"C1C2=NN(C(=O)N2C3=CC=CC=C3O1)CCCCI",
"CC1=NN(C=C1CNC(=O)C2=CC=C(C=C2)OI)C",
"CCN1C=C(C=N1)C2=CC(=C(C=C2)OC)C(=O)NI",
"CC1CC(=O)NN=C1C2=CC=C(C=C2)NC(=O)CI",
"CN1C(=O)NC(=O)C12CC3=C(C2)C(=C(C=C3)N)CI",
"CC1=CC(=C(C=C1O)C)N=NC2=IN(C=CC=C2)O",
"C1CC(=CI)OC(=O)C1C2=CC=C(C=C2)N=C(N)N",
"CCCCC(=CI1C2=CC=CC=... | [
0.10964595526456833,
0.0918271616101265,
0.09051758050918579,
0.089440256357193,
0.08514036238193512,
0.07685703784227371,
0.06563884764909744,
0.06351549923419952,
0.06270774453878403,
0.06036098673939705,
0.0567462332546711,
0.051313675940036774,
0.048885591328144073,
0.04620031267404556... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,420 | test | CC1=NNC(=O)C(CC(=O)Nc2ccc(I)cc2)C1 | [M+H]+ | null | null | 372.02035 | 15 | null | null | 1 | 379 | 0.098577 | CC1=NNC(=O)C(CC(=O)Nc2ccc(I)cc2)C1 | 0.098577 | [
"CC1=NNC(=O)C(CC(=O)Nc2ccc(I)cc2)C1",
"CCN1C=C(C=N1)C2=CC(=C(C=C2)OC)C(=O)NI",
"C1C2=NN(C(=O)N2C3=CC=CC=C3O1)CCCCI",
"CC1=NN(C=C1CNC(=O)C2=CC=C(C=C2)OI)C",
"CC1CC(=O)NN=C1C2=CC=C(C=C2)NC(=O)CI",
"CN1C(=O)NC(=O)C12CC3=C(C2)C(=C(C=C3)N)CI",
"CC1=C(C=CC2=C1CCC2NI)C3C(=O)NC(=O)N3",
"CC1=CC(=C(C=C1O)C)N=NC... | [
0.09857732057571411,
0.08011307567358017,
0.07855487614870071,
0.07783815264701843,
0.07710836082696915,
0.07573554664850235,
0.06921118497848511,
0.06481921672821045,
0.06277300417423248,
0.060681696981191635,
0.05523210018873215,
0.03733943775296211,
0.033091384917497635,
0.0299691297113... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,421 | test | CC1=NNC(=O)C(CC(=O)Nc2ccc(I)cc2)C1 | [M+H]+ | null | null | 372.02035 | 20 | null | null | 1 | 379 | 0.095801 | CC1=NNC(=O)C(CC(=O)Nc2ccc(I)cc2)C1 | 0.095801 | [
"CC1=NNC(=O)C(CC(=O)Nc2ccc(I)cc2)C1",
"CCN1C=C(C=N1)C2=CC(=C(C=C2)OC)C(=O)NI",
"C1C2=NN(C(=O)N2C3=CC=CC=C3O1)CCCCI",
"CC1=NN(C=C1CNC(=O)C2=CC=C(C=C2)OI)C",
"CC1CC(=O)NN=C1C2=CC=C(C=C2)NC(=O)CI",
"CN1C(=O)NC(=O)C12CC3=C(C2)C(=C(C=C3)N)CI",
"CC1=C(C=CC2=C1CCC2NI)C3C(=O)NC(=O)N3",
"CC1=CC(=C(C=C1O)C)N=NC... | [
0.0958009883761406,
0.07979205995798111,
0.0794733464717865,
0.0788014829158783,
0.07709662616252899,
0.07552594691514969,
0.0685654878616333,
0.06505478918552399,
0.06264366954565048,
0.05979500338435173,
0.05428525432944298,
0.03629518300294876,
0.03332214429974556,
0.029941271990537643,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,422 | test | Cc1c(C(=O)N(C)C(C)C(=O)O)nc(-c2ccco2)s1 | [M-H]- | null | null | 293.06015 | 20 | null | null | 296 | 3,892 | 0.096193 | CCN1C=C(C(=O)C2=C1SC(=C2)C=NOCC)C(=O)O | 0.137175 | [
"CCN1C=C(C(=O)C2=C1SC(=C2)C=NOCC)C(=O)O",
"CCN1C=C(C(=O)C2=C1SC(=C2)C=NCCO)C(=O)O",
"CC(C(=O)O)N1C(=O)C2=C(NC1=O)SC3=C2CCCC3",
"CC(C(=O)N)N1C(=O)CS(=O)C2=C1C=C(C=C2)C(=O)C",
"CC(C)SC1=C(C2=C(NN=C2C(=O)C=C1)C(=O)OC)O",
"CN1C(=O)C2=C(C1=O)C=C(C=C2)S(=O)(=O)N3CCCC3",
"C1=CC=C2C=C(C=CC2=C1)C(NCC(=O)O)S(=O)(... | [
0.13717520236968994,
0.13702508807182312,
0.1357504278421402,
0.13494321703910828,
0.13010074198246002,
0.1288694590330124,
0.12754958868026733,
0.12712189555168152,
0.12680116295814514,
0.12642471492290497,
0.12602393329143524,
0.12462836503982544,
0.12446097284555435,
0.12442350387573242... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,423 | test | Cc1c(C(=O)N(C)C(C)C(=O)O)nc(-c2ccco2)s1 | [M-H]- | null | null | 293.06015 | 20 | null | null | 186 | 3,892 | 0.099005 | CCN1C=C(C(=O)C2=C1SC(=C2)C=NOCC)C(=O)O | 0.137645 | [
"CCN1C=C(C(=O)C2=C1SC(=C2)C=NOCC)C(=O)O",
"CCN1C=C(C(=O)C2=C1SC(=C2)C=NCCO)C(=O)O",
"CC(C(=O)O)N1C(=O)C2=C(NC1=O)SC3=C2CCCC3",
"CC(C(=O)N)N1C(=O)CS(=O)C2=C1C=C(C=C2)C(=O)C",
"COC1=CC=CC(=C1O)C=C2C(=O)NC(=NCCO)S2",
"C1=CC(=C(C=C1O)O)C=C2C(=O)NC(=NCCCO)S2",
"C1=CC=C2C(=C1)C(=O)N(C2=O)CCSCCNC(=O)O",
"COC... | [
0.1376454383134842,
0.13741585612297058,
0.13400977849960327,
0.1291111260652542,
0.12787075340747833,
0.12710541486740112,
0.12595371901988983,
0.12588343024253845,
0.1254289448261261,
0.12450115382671356,
0.12443585693836212,
0.12438107281923294,
0.12421189993619919,
0.12274062633514404,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,424 | test | Cc1c(C(=O)N(C)C(C)C(=O)O)nc(-c2ccco2)s1 | [M-H]- | null | null | 293.06015 | 60 | null | null | 374 | 3,892 | 0.091827 | CCN1C=C(C(=O)C2=C1SC(=C2)C=NOCC)C(=O)O | 0.139947 | [
"CCN1C=C(C(=O)C2=C1SC(=C2)C=NOCC)C(=O)O",
"C1=CC=C2C(=C1)C(=O)N(C2=O)CCSCCNC(=O)O",
"CCN1C=C(C(=O)C2=C1SC(=C2)C=NCCO)C(=O)O",
"CC(C)OC(=O)CN1C(=O)C(=CC2=CC=CN2)SC1=O",
"CC(C)CSC1=CC(=O)C2=C(C1=O)C(=NO2)C(=O)NC",
"CSCCC(C(=O)NO)N1C(=O)C2=CC=CC=C2C1=O",
"COC(=O)CSCC1=C(C2=CC=CC=C2O1)C(=O)NN",
"CC(C(=O)O... | [
0.1399465650320053,
0.13922269642353058,
0.13871723413467407,
0.1334771066904068,
0.13250400125980377,
0.13240548968315125,
0.13105866312980652,
0.1309874802827835,
0.1302589476108551,
0.12918621301651,
0.12822742760181427,
0.12740570306777954,
0.12605975568294525,
0.1258130669593811,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,425 | test | Cc1c(C(=O)N(C)C(C)C(=O)O)nc(-c2ccco2)s1 | [M-H]- | null | null | 293.06015 | 30 | null | null | 140 | 3,892 | 0.097088 | CCN1C=C(C(=O)C2=C1SC(=C2)C=NOCC)C(=O)O | 0.132751 | [
"CCN1C=C(C(=O)C2=C1SC(=C2)C=NOCC)C(=O)O",
"CCN1C=C(C(=O)C2=C1SC(=C2)C=NCCO)C(=O)O",
"C1=CC=C2C(=C1)C(=O)N(C2=O)CCSCCNC(=O)O",
"CC(C(=O)O)N1C(=O)C2=C(NC1=O)SC3=C2CCCC3",
"C1=CC(=C(C=C1O)O)C=C2C(=O)NC(=NCCCO)S2",
"COC1=CC=CC(=C1O)C=C2C(=O)NC(=NCCO)S2",
"COC(=O)CN1C(=O)C2=C(NC1=O)SC3=C2CCCC3",
"COC1=C(C=... | [
0.1327511966228485,
0.13198906183242798,
0.13076159358024597,
0.12677592039108276,
0.12662167847156525,
0.12589067220687866,
0.12071660161018372,
0.11956103146076202,
0.11893124878406525,
0.11883947253227234,
0.11840296536684036,
0.11828802525997162,
0.1175728589296341,
0.11731793731451035... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,426 | test | Cc1c(C(=O)N(C)C(C)C(=O)O)nc(-c2ccco2)s1 | [M-H]- | null | null | 293.06015 | 20 | null | null | 60 | 3,892 | 0.10266 | CC(C(=O)O)N1C(=O)C2=C(NC1=O)SC3=C2CCCC3 | 0.128316 | [
"CC(C(=O)O)N1C(=O)C2=C(NC1=O)SC3=C2CCCC3",
"CCN1C=C(C(=O)C2=C1SC(=C2)C=NCCO)C(=O)O",
"CCN1C=C(C(=O)C2=C1SC(=C2)C=NOCC)C(=O)O",
"C1=CC(=C(C=C1O)O)C=C2C(=O)NC(=NCCCO)S2",
"COC(=O)CN1C(=O)C2=C(NC1=O)SC3=C2CCCC3",
"COC1=CC=CC(=C1O)C=C2C(=O)NC(=NCCO)S2",
"CC(C(=O)N)N1C(=O)CS(=O)C2=C1C=C(C=C2)C(=O)C",
"CC(=... | [
0.1283157765865326,
0.12810030579566956,
0.12794405221939087,
0.12105316668748856,
0.12095266580581665,
0.12094949185848236,
0.12033253163099289,
0.11907140910625458,
0.11654558777809143,
0.11583344638347626,
0.11464917659759521,
0.11359893530607224,
0.11286283284425735,
0.1125287115573883... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,427 | test | CO[C@H](C)C(=O)Nc1nc2cc3c(cc2s1)OCCO3 | [M+H]+ | null | null | 295.0747 | 20 | null | null | 1,671 | 3,892 | 0.062465 | CC(C(=O)N)N1C(=O)CS(=O)C2=C1C=C(C=C2)C(=O)C | 0.136263 | [
"CC(C(=O)N)N1C(=O)CS(=O)C2=C1C=C(C=C2)C(=O)C",
"CC(C)SC1=C(C2=C(NN=C2C(=O)C=C1)C(=O)OC)O",
"CC(C(=O)O)N1C(=O)C2=C(NC1=O)SC3=C2CCCC3",
"CN1C(=O)C2=C(C1=O)C=C(C=C2)S(=O)(=O)N3CCCC3",
"CCN1C=C(C(=O)C2=C1SC(=C2)C=NCCO)C(=O)O",
"CCN1C=C(C(=O)C2=C1SC(=C2)C=NOCC)C(=O)O",
"CC1C(=O)N(C2=C(S1=O)C=C(C=C2)C(=O)C)CC... | [
0.13626313209533691,
0.13580283522605896,
0.1348489373922348,
0.13050609827041626,
0.13011924922466278,
0.12909291684627533,
0.1289774626493454,
0.12726503610610962,
0.12606164813041687,
0.12584397196769714,
0.12458863854408264,
0.1233779639005661,
0.12304119020700455,
0.12098853290081024,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,428 | test | CO[C@H](C)C(=O)Nc1nc2cc3c(cc2s1)OCCO3 | [M+H]+ | null | null | 295.0747 | 20 | null | null | 889 | 3,892 | 0.051674 | CC(C(=O)O)N1C(=O)C2=C(NC1=O)SC3=C2CCCC3 | 0.110113 | [
"CC(C(=O)O)N1C(=O)C2=C(NC1=O)SC3=C2CCCC3",
"CC(C(=O)N)N1C(=O)CS(=O)C2=C1C=C(C=C2)C(=O)C",
"CC(C)SC1=C(C2=C(NN=C2C(=O)C=C1)C(=O)OC)O",
"CC(=O)N1C2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)C13CC3",
"CCN1C=C(C(=O)C2=C1SC(=C2)C=NCCO)C(=O)O",
"CN1C(=O)C2=C(C1=O)C=C(C=C2)S(=O)(=O)N3CCCC3",
"CC1C(=O)N(C2=C(S1=O)C=C(C=C2)C(... | [
0.11011270433664322,
0.11009387671947479,
0.10385575890541077,
0.10214867442846298,
0.10182256996631622,
0.10124078392982483,
0.10055359452962875,
0.09948711842298508,
0.09923145920038223,
0.09696292877197266,
0.09609434008598328,
0.09510993212461472,
0.09490799903869629,
0.094739690423011... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,429 | test | CO[C@H](C)C(=O)Nc1nc2cc3c(cc2s1)OCCO3 | [M+H]+ | null | null | 295.0747 | 60 | null | null | 709 | 3,892 | 0.056405 | CC(C(=O)N)N1C(=O)CS(=O)C2=C1C=C(C=C2)C(=O)C | 0.110752 | [
"CC(C(=O)N)N1C(=O)CS(=O)C2=C1C=C(C=C2)C(=O)C",
"CC(C(=O)O)N1C(=O)C2=C(NC1=O)SC3=C2CCCC3",
"CCN1C=C(C(=O)C2=C1SC(=C2)C=NCCO)C(=O)O",
"CCN1C=C(C(=O)C2=C1SC(=C2)C=NOCC)C(=O)O",
"CC(C)SC1=C(C2=C(NN=C2C(=O)C=C1)C(=O)OC)O",
"CN1C(=O)C2=C(C1=O)C=C(C=C2)S(=O)(=O)N3CCCC3",
"CC(=S)NCC1CN(C(=O)O1)C2=CC=C(C(=O)C=C2... | [
0.11075182259082794,
0.11038292199373245,
0.11020738631486893,
0.10854867100715637,
0.10123132169246674,
0.1003928929567337,
0.09886312484741211,
0.0982862040400505,
0.09766732156276703,
0.0965489000082016,
0.09650278091430664,
0.0962119996547699,
0.09615462273359299,
0.09419313073158264,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,430 | test | CO[C@H](C)C(=O)Nc1nc2cc3c(cc2s1)OCCO3 | [M+H]+ | null | null | 295.0747 | 30 | null | null | 94 | 3,892 | 0.062349 | CC(C(=O)O)N1C(=O)C2=C(NC1=O)SC3=C2CCCC3 | 0.093041 | [
"CC(C(=O)O)N1C(=O)C2=C(NC1=O)SC3=C2CCCC3",
"CCN1C=C(C(=O)C2=C1SC(=C2)C=NCCO)C(=O)O",
"CCN1C=C(C(=O)C2=C1SC(=C2)C=NOCC)C(=O)O",
"C1CC2C(=O)N(CC(=O)N2C1)CC3=CC=C(S3)C(=O)O",
"CC(C(=O)N)N1C(=O)CS(=O)C2=C1C=C(C=C2)C(=O)C",
"COC(=O)CN1C(=O)C2=C(NC1=O)SC3=C2CCCC3",
"CC(=S)NCC1CN(C(=O)O1)C2=CC=C(C(=O)C=C2)O",
... | [
0.09304077923297882,
0.08789843320846558,
0.08610501885414124,
0.08420740067958832,
0.08384113013744354,
0.08295151591300964,
0.08091019839048386,
0.07911281287670135,
0.07810288667678833,
0.0764479786157608,
0.07557143270969391,
0.07545103132724762,
0.07532726228237152,
0.0752195417881012... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,431 | test | CO[C@H](C)C(=O)Nc1nc2cc3c(cc2s1)OCCO3 | [M+H]+ | null | null | 295.0747 | 20 | null | null | 71 | 3,892 | 0.065416 | CC(C(=O)O)N1C(=O)C2=C(NC1=O)SC3=C2CCCC3 | 0.096386 | [
"CC(C(=O)O)N1C(=O)C2=C(NC1=O)SC3=C2CCCC3",
"COC(=O)CN1C(=O)C2=C(NC1=O)SC3=C2CCCC3",
"CC(C(=O)N)N1C(=O)CS(=O)C2=C1C=C(C=C2)C(=O)C",
"CCN1C=C(C(=O)C2=C1SC(=C2)C=NCCO)C(=O)O",
"CCN1C=C(C(=O)C2=C1SC(=C2)C=NOCC)C(=O)O",
"C1CC2C(=O)N(CC(=O)N2C1)CC3=CC=C(S3)C(=O)O",
"CC(C(=O)O)N1C(=O)C2(CCCC3=C2C=CS3)NC1=O",
... | [
0.09638602286577225,
0.08676598966121674,
0.08431993424892426,
0.0837901383638382,
0.08225593715906143,
0.0820259153842926,
0.0789208710193634,
0.07789503037929535,
0.07778510451316833,
0.07757175713777542,
0.07713460922241211,
0.07609109580516815,
0.076044961810112,
0.0759834349155426,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,432 | test | CO[C@H](C)C(=O)Nc1nc2cc3c(cc2s1)OCCO3 | [M+H]+ | null | null | 295.0747 | 60 | null | null | 664 | 3,892 | 0.056986 | CC(C(=O)O)N1C(=O)C2=C(NC1=O)SC3=C2CCCC3 | 0.10987 | [
"CC(C(=O)O)N1C(=O)C2=C(NC1=O)SC3=C2CCCC3",
"CC(C(=O)N)N1C(=O)CS(=O)C2=C1C=C(C=C2)C(=O)C",
"CCN1C=C(C(=O)C2=C1SC(=C2)C=NCCO)C(=O)O",
"CCN1C=C(C(=O)C2=C1SC(=C2)C=NOCC)C(=O)O",
"CC(C)SC1=C(C2=C(NN=C2C(=O)C=C1)C(=O)OC)O",
"CN1C(=O)C2=C(C1=O)C=C(C=C2)S(=O)(=O)N3CCCC3",
"CC(=S)NCC1CN(C(=O)O1)C2=CC=C(C(=O)C=C2... | [
0.10986974835395813,
0.10966069251298904,
0.10940960794687271,
0.10775621235370636,
0.10015278309583664,
0.09958577156066895,
0.09842458367347717,
0.09696722030639648,
0.09688358753919601,
0.09623179584741592,
0.09541238844394684,
0.09535107761621475,
0.09532387554645538,
0.093125641345977... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,433 | test | CO[C@H](C)C(=O)Nc1nc2cc3c(cc2s1)OCCO3 | [M+H]+ | null | null | 295.0747 | 30 | null | null | 64 | 3,892 | 0.062984 | CC(C(=O)O)N1C(=O)C2=C(NC1=O)SC3=C2CCCC3 | 0.090247 | [
"CC(C(=O)O)N1C(=O)C2=C(NC1=O)SC3=C2CCCC3",
"CCN1C=C(C(=O)C2=C1SC(=C2)C=NCCO)C(=O)O",
"CCN1C=C(C(=O)C2=C1SC(=C2)C=NOCC)C(=O)O",
"C1CC2C(=O)N(CC(=O)N2C1)CC3=CC=C(S3)C(=O)O",
"COC(=O)CN1C(=O)C2=C(NC1=O)SC3=C2CCCC3",
"CC(C(=O)N)N1C(=O)CS(=O)C2=C1C=C(C=C2)C(=O)C",
"CC(=S)NCC1CN(C(=O)O1)C2=CC=C(C(=O)C=C2)O",
... | [
0.09024699777364731,
0.08529740571975708,
0.08353431522846222,
0.08315962553024292,
0.0807679146528244,
0.08035266399383545,
0.0786987915635109,
0.07652025669813156,
0.0748506486415863,
0.07426614314317703,
0.07421596348285675,
0.0739554762840271,
0.0735185518860817,
0.07313588261604309,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,434 | test | CO[C@H](C)C(=O)Nc1nc2cc3c(cc2s1)OCCO3 | [M+H]+ | null | null | 295.0747 | 20 | null | null | 42 | 3,892 | 0.06612 | CC(C(=O)O)N1C(=O)C2=C(NC1=O)SC3=C2CCCC3 | 0.094217 | [
"CC(C(=O)O)N1C(=O)C2=C(NC1=O)SC3=C2CCCC3",
"COC(=O)CN1C(=O)C2=C(NC1=O)SC3=C2CCCC3",
"CCN1C=C(C(=O)C2=C1SC(=C2)C=NCCO)C(=O)O",
"CC(C(=O)N)N1C(=O)CS(=O)C2=C1C=C(C=C2)C(=O)C",
"C1CC2C(=O)N(CC(=O)N2C1)CC3=CC=C(S3)C(=O)O",
"CCN1C=C(C(=O)C2=C1SC(=C2)C=NOCC)C(=O)O",
"CC(C(=O)O)N1C(=O)C2(CCCC3=C2C=CS3)NC1=O",
... | [
0.09421695023775101,
0.08517058193683624,
0.08192912489175797,
0.08135760575532913,
0.08096561580896378,
0.08046263456344604,
0.07695236802101135,
0.07604726403951645,
0.07516638934612274,
0.0751638412475586,
0.0750424712896347,
0.07434016466140747,
0.07405193895101547,
0.07387630641460419... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,435 | test | Cc1c(C(=O)N(C)C(C)C(=O)O)nc(-c2ccco2)s1 | [M+H]+ | null | null | 295.0747 | 20 | null | null | 513 | 3,892 | 0.095992 | CC(C(=O)N)N1C(=O)CS(=O)C2=C1C=C(C=C2)C(=O)C | 0.144968 | [
"CC(C(=O)N)N1C(=O)CS(=O)C2=C1C=C(C=C2)C(=O)C",
"CC(C)SC1=C(C2=C(NN=C2C(=O)C=C1)C(=O)OC)O",
"C1=CC=C2C=C(C=CC2=C1)C(NCC(=O)O)S(=O)(=O)N",
"CCN1C=C(C(=O)C2=C1SC(=C2)C=NCCO)C(=O)O",
"CCN1C=C(C(=O)C2=C1SC(=C2)C=NOCC)C(=O)O",
"CC(C(=O)O)N1C(=O)C2=C(NC1=O)SC3=C2CCCC3",
"CN1C(=O)C2=C(C1=O)C=C(C=C2)S(=O)(=O)N3C... | [
0.1449682116508484,
0.14479923248291016,
0.14141026139259338,
0.1403278410434723,
0.1395055055618286,
0.13893552124500275,
0.13695736229419708,
0.1365300416946411,
0.133163720369339,
0.1306091994047165,
0.1304858922958374,
0.130327507853508,
0.12949444353580475,
0.1292937844991684,
0.129... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,436 | test | Cc1c(C(=O)N(C)C(C)C(=O)O)nc(-c2ccco2)s1 | [M+H]+ | null | null | 295.0747 | 20 | null | null | 385 | 3,892 | 0.096976 | CC(C)SC1=C(C2=C(NN=C2C(=O)C=C1)C(=O)OC)O | 0.14283 | [
"CC(C)SC1=C(C2=C(NN=C2C(=O)C=C1)C(=O)OC)O",
"CC(C(=O)N)N1C(=O)CS(=O)C2=C1C=C(C=C2)C(=O)C",
"C1=CC=C2C=C(C=CC2=C1)C(NCC(=O)O)S(=O)(=O)N",
"CC(C(=O)O)N1C(=O)C2=C(NC1=O)SC3=C2CCCC3",
"CCN1C=C(C(=O)C2=C1SC(=C2)C=NCCO)C(=O)O",
"CCN1C=C(C(=O)C2=C1SC(=C2)C=NOCC)C(=O)O",
"C1=CC=C2C=C(C(=CC2=C1)C(=O)NCCS(=O)(=O)... | [
0.14282956719398499,
0.14276403188705444,
0.13891753554344177,
0.13723579049110413,
0.1358378529548645,
0.1347198337316513,
0.13411009311676025,
0.13400700688362122,
0.13096919655799866,
0.1301226168870926,
0.12871569395065308,
0.12821823358535767,
0.1281687468290329,
0.12774065136909485,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,437 | test | Cc1c(C(=O)N(C)C(C)C(=O)O)nc(-c2ccco2)s1 | [M+H]+ | null | null | 295.0747 | 30 | null | null | 51 | 3,892 | 0.08339 | CCN1C=C(C(=O)C2=C1SC(=C2)C=NCCO)C(=O)O | 0.111932 | [
"CCN1C=C(C(=O)C2=C1SC(=C2)C=NCCO)C(=O)O",
"CCN1C=C(C(=O)C2=C1SC(=C2)C=NOCC)C(=O)O",
"CC(C(=O)O)N1C(=O)C2=C(NC1=O)SC3=C2CCCC3",
"CC(C(=O)N)N1C(=O)CS(=O)C2=C1C=C(C=C2)C(=O)C",
"CC(C)SC1=C(C2=C(NN=C2C(=O)C=C1)C(=O)OC)O",
"C1=CC=C2C=C(C=CC2=C1)C(NCC(=O)O)S(=O)(=O)N",
"COC1=CC=CC(=C1O)C=C2C(=O)NC(=NCCO)S2",
... | [
0.111931711435318,
0.11042691022157669,
0.10970383137464523,
0.10824739187955856,
0.10074450075626373,
0.10019530355930328,
0.09998922049999237,
0.09926501661539078,
0.09884804487228394,
0.0983276218175888,
0.09781689941883087,
0.09641994535923004,
0.0963268131017685,
0.09621664881706238,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,438 | test | Cc1c(C(=O)N(C)C(C)C(=O)O)nc(-c2ccco2)s1 | [M+H]+ | null | null | 295.0747 | 60 | null | null | 704 | 3,892 | 0.084626 | C1=CC=C2C(=C1)C(=O)N(C2=O)CCSCCNC(=O)O | 0.149832 | [
"C1=CC=C2C(=C1)C(=O)N(C2=O)CCSCCNC(=O)O",
"CCN1C=C(C(=O)C2=C1SC(=C2)C=NOCC)C(=O)O",
"CCN1C=C(C(=O)C2=C1SC(=C2)C=NCCO)C(=O)O",
"COC(=O)C(CSCN1C(=O)C2=CC=CC=C2C1=O)N",
"CC(C)CSC1=CC(=O)C2=C(C1=O)C(=NO2)C(=O)NC",
"C1=CC=C2C(=C1)C(=C(O2)C#N)OCCCCS(=O)(=O)N",
"COC1=CC=CC(=C1O)C=C2C(=O)NC(=NCCO)S2",
"CSCCC(... | [
0.14983199536800385,
0.13690969347953796,
0.1358858346939087,
0.13477875292301178,
0.13023528456687927,
0.12957863509655,
0.12815913558006287,
0.127810999751091,
0.12762153148651123,
0.1261746883392334,
0.12527096271514893,
0.1250009834766388,
0.12439349293708801,
0.12409070134162903,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,439 | test | Cc1c(C(=O)N(C)C(C)C(=O)O)nc(-c2ccco2)s1 | [M+H]+ | null | null | 295.0747 | 20 | null | null | 6 | 3,892 | 0.10134 | CC(C(=O)O)N1C(=O)C2=C(NC1=O)SC3=C2CCCC3 | 0.117606 | [
"CC(C(=O)O)N1C(=O)C2=C(NC1=O)SC3=C2CCCC3",
"CC(C)(C)OC(=O)NC1=C(SC2=C1C=CC=N2)C(=O)O",
"CC(C(=O)N)N1C(=O)CS(=O)C2=C1C=C(C=C2)C(=O)C",
"COC(=O)CN1C(=O)C2=C(NC1=O)SC3=C2CCCC3",
"CC(C)SC1=C(C2=C(NN=C2C(=O)C=C1)C(=O)OC)O",
"Cc1c(C(=O)N(C)C(C)C(=O)O)nc(-c2ccco2)s1",
"CCN1C=C(C(=O)C2=C1SC(=C2)C=NCCO)C(=O)O",
... | [
0.11760591715574265,
0.10846737027168274,
0.10788656771183014,
0.10673563927412033,
0.1058848649263382,
0.10133960098028183,
0.10128530859947205,
0.10000424832105637,
0.09898002445697784,
0.09883031249046326,
0.09874360263347626,
0.09780476242303848,
0.09702420979738235,
0.0969824045896530... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,440 | test | Cc1c(C(=O)N(C)C(C)C(=O)O)nc(-c2ccco2)s1 | [M+H]+ | null | null | 295.0747 | 45 | null | null | 257 | 3,892 | 0.087815 | C1=CC=C2C(=C1)C(=O)N(C2=O)CCSCCNC(=O)O | 0.131837 | [
"C1=CC=C2C(=C1)C(=O)N(C2=O)CCSCCNC(=O)O",
"CCN1C=C(C(=O)C2=C1SC(=C2)C=NOCC)C(=O)O",
"CCN1C=C(C(=O)C2=C1SC(=C2)C=NCCO)C(=O)O",
"COC1=CC=CC(=C1O)C=C2C(=O)NC(=NCCO)S2",
"C1=CC(=C(C=C1O)O)C=C2C(=O)NC(=NCCCO)S2",
"COC(=O)C(CSCN1C(=O)C2=CC=CC=C2C1=O)N",
"CC(C)CSC1=CC(=O)C2=C(C1=O)C(=NO2)C(=O)NC",
"CC(C(=O)O... | [
0.131837397813797,
0.13092610239982605,
0.13054826855659485,
0.1225292757153511,
0.1218140572309494,
0.119935542345047,
0.1198825016617775,
0.11964167654514313,
0.11838223040103912,
0.11754944920539856,
0.11681830137968063,
0.11658875644207001,
0.11645618826150894,
0.11629635095596313,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,441 | test | Cc1c(C(=O)N(C)C(C)C(=O)O)nc(-c2ccco2)s1 | [M+H]+ | null | null | 295.0747 | 60 | null | null | 650 | 3,892 | 0.085412 | C1=CC=C2C(=C1)C(=O)N(C2=O)CCSCCNC(=O)O | 0.149636 | [
"C1=CC=C2C(=C1)C(=O)N(C2=O)CCSCCNC(=O)O",
"CCN1C=C(C(=O)C2=C1SC(=C2)C=NOCC)C(=O)O",
"CCN1C=C(C(=O)C2=C1SC(=C2)C=NCCO)C(=O)O",
"COC(=O)C(CSCN1C(=O)C2=CC=CC=C2C1=O)N",
"C1=CC=C2C(=C1)C(=C(O2)C#N)OCCCCS(=O)(=O)N",
"CC(C)CSC1=CC(=O)C2=C(C1=O)C(=NO2)C(=O)NC",
"COC1=CC=CC(=C1O)C=C2C(=O)NC(=NCCO)S2",
"C1=CC(... | [
0.1496356874704361,
0.13705064356327057,
0.13570599257946014,
0.13456647098064423,
0.1303396224975586,
0.12991151213645935,
0.12837636470794678,
0.12790074944496155,
0.12720641493797302,
0.12546761333942413,
0.12534958124160767,
0.1250389814376831,
0.1250285804271698,
0.12443481385707855,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,442 | test | Cc1c(C(=O)N(C)C(C)C(=O)O)nc(-c2ccco2)s1 | [M+H]+ | null | null | 295.0747 | 20 | null | null | 6 | 3,892 | 0.101677 | CC(C(=O)O)N1C(=O)C2=C(NC1=O)SC3=C2CCCC3 | 0.115739 | [
"CC(C(=O)O)N1C(=O)C2=C(NC1=O)SC3=C2CCCC3",
"COC(=O)CN1C(=O)C2=C(NC1=O)SC3=C2CCCC3",
"CC(C)(C)OC(=O)NC1=C(SC2=C1C=CC=N2)C(=O)O",
"CC(C(=O)N)N1C(=O)CS(=O)C2=C1C=C(C=C2)C(=O)C",
"CC(C)SC1=C(C2=C(NN=C2C(=O)C=C1)C(=O)OC)O",
"Cc1c(C(=O)N(C)C(C)C(=O)O)nc(-c2ccco2)s1",
"CCN1C=C(C(=O)C2=C1SC(=C2)C=NCCO)C(=O)O",
... | [
0.11573894321918488,
0.10582980513572693,
0.10513331741094589,
0.10457548499107361,
0.1018381342291832,
0.10167711973190308,
0.09942340105772018,
0.09827697277069092,
0.09615986794233322,
0.09572126716375351,
0.09555652737617493,
0.0955558568239212,
0.09456956386566162,
0.09433798491954803... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,443 | test | COc1cc(C(=O)N2CCn3cnnc3C2)c(O)cc1 | [M-H]- | null | null | 273.09931 | 20 | null | null | 1 | 6,847 | 0.143824 | COc1cc(C(=O)N2CCn3cnnc3C2)c(O)cc1 | 0.143824 | [
"COc1cc(C(=O)N2CCn3cnnc3C2)c(O)cc1",
"CC1=C(NC2=C1C(=O)C3=C(N2)N(C(=O)N(C3=O)C)C)C",
"CC1=NC2=C(C=NN2C=C1)C(=O)NC(C3CC3)C(=O)O",
"CC1(CC2=NC3=NC(=NN3C=C2C(=O)C1)CC(=O)O)C",
"C1CN(CCN1)C2=NC3=C(C=CC=N3)C(=O)C2C(=O)O",
"CC1(CC2=NC3=NC(=NN3C=C2C(=O)C1)C(=O)OC)C",
"CN1C(=O)C(=CC(=N1)C2=CC=C(C=C2)OC)C(=O)NN"... | [
0.14382430911064148,
0.13439297676086426,
0.13196325302124023,
0.12855570018291473,
0.12835775315761566,
0.12714622914791107,
0.12686896324157715,
0.12585574388504028,
0.12565462291240692,
0.1247478798031807,
0.12470493465662003,
0.12455381453037262,
0.12438689172267914,
0.1238228678703308... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,444 | test | COc1cc(C(=O)N2CCn3cnnc3C2)c(O)cc1 | [M-H]- | null | null | 273.09931 | 20 | null | null | 1 | 6,847 | 0.163297 | COc1cc(C(=O)N2CCn3cnnc3C2)c(O)cc1 | 0.163297 | [
"COc1cc(C(=O)N2CCn3cnnc3C2)c(O)cc1",
"CC1(CC2=NC3=NC(=NN3C=C2C(=O)C1)CC(=O)O)C",
"CC1=C(NC2=C1C(=O)C3=C(N2)N(C(=O)N(C3=O)C)C)C",
"CC1(CC2=NC3=NC(=NN3C=C2C(=O)C1)C(=O)OC)C",
"CC1=NC2=C(C=NN2C=C1)C(=O)NC(C3CC3)C(=O)O",
"C1CN(CCN1)C2=NC3=C(C=CC=N3)C(=O)C2C(=O)O",
"C1CCN(CC1)C2=NC=C3C=C(C(=O)NC3=N2)C(=O)O",... | [
0.1632969081401825,
0.14130061864852905,
0.14082089066505432,
0.14074020087718964,
0.13999538123607635,
0.1391991674900055,
0.13538481295108795,
0.1345045268535614,
0.1341124325990677,
0.13410499691963196,
0.13374672830104828,
0.13294199109077454,
0.13209952414035797,
0.13181400299072266,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,445 | test | COc1cc(C(=O)N2CCn3cnnc3C2)c(O)cc1 | [M-H]- | null | null | 273.09931 | 60 | null | null | 1 | 6,847 | 0.102932 | COc1cc(C(=O)N2CCn3cnnc3C2)c(O)cc1 | 0.102932 | [
"COc1cc(C(=O)N2CCn3cnnc3C2)c(O)cc1",
"CC1=NC2=C(C=NN2C=C1)C(=O)NC(C3CC3)C(=O)O",
"C1CN2C=CN=C2CN1C(=O)CN3C=CC=C3C(=O)O",
"C1CN(CCN1)C(=O)CN2C(=O)C3=C(C2=O)C=NC=C3",
"CC1=NC2=C(C=NN2C=C1)C(=O)NC3(CCC3)C(=O)O",
"C1CC1C(C(=O)O)NCN2C(=O)C3=CC=CC=C3N=N2",
"C1C2=CC=CC=C2C(=O)N1CC3(C(=O)NC(=O)N3)CN",
"C1CN(C... | [
0.10293194651603699,
0.09898991137742996,
0.09314759075641632,
0.09228868037462234,
0.09204846620559692,
0.09173038601875305,
0.09146158397197723,
0.09131480008363724,
0.090560682117939,
0.08928553760051727,
0.08914036303758621,
0.08909614384174347,
0.08843757212162018,
0.0882079005241394,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,446 | test | COc1cc(C(=O)N2CCn3cnnc3C2)c(O)cc1 | [M-H]- | null | null | 273.09931 | 30 | null | null | 1 | 6,847 | 0.11795 | COc1cc(C(=O)N2CCn3cnnc3C2)c(O)cc1 | 0.11795 | [
"COc1cc(C(=O)N2CCn3cnnc3C2)c(O)cc1",
"C1CCN(C(=O)C1)N2C(=O)N(C(=O)N2)C3=CC=CC=C3",
"CC1=NC2=C(C=NN2C=C1)C(=O)NC(C3CC3)C(=O)O",
"C1CN2C=CN=C2CN1C(=O)CN3C=CC=C3C(=O)O",
"C1CCN(C(C1)C(=O)O)C(=O)C2=NC=CN3C2=NC=C3",
"C1COC2=C(O1)C=CC(=C2)C(=O)C3CC3C(=NN)N=N",
"C1CCC(C1)C2C(=O)NC(=O)N(C2=O)C3=CN=CN=C3",
"CC... | [
0.11795037984848022,
0.09252391755580902,
0.09188730269670486,
0.0899442508816719,
0.08719518035650253,
0.08704234659671783,
0.08616935461759567,
0.08610989153385162,
0.08570525050163269,
0.08528688549995422,
0.08491340279579163,
0.0845596194267273,
0.08446530997753143,
0.08404329419136047... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
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