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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
507,547 | test | Cc1c(C)c(C(=O)NS(=O)(=O)c2cnc3CCCn23)cs1 | [M+H]+ | null | null | 326.06276 | 20 | null | null | 1 | 1,592 | 0.133553 | Cc1c(C)c(C(=O)NS(=O)(=O)c2cnc3CCCn23)cs1 | 0.133553 | [
"Cc1c(C)c(C(=O)NS(=O)(=O)c2cnc3CCCn23)cs1",
"CC(C(=O)N1CCOCC1)N2C(=O)C3=C(NC2=S)SC=C3",
"CC(C)OC(=O)CN1C=NC2=C(C1=O)SC(=S)N2CC=C",
"CCCCCCS(=O)(=O)C1=NN2C(=CC(=O)N=C2S1)C#C",
"CCC(=O)N=C1N(C2=C(S1)C=C(C=C2)S(=O)(=O)N)CC=C",
"C1=CN2C=NC(=CC2=C1)C(=O)NCCSSCCC(=O)O",
"CC(C(=O)N1CCOCC1)N2C(=O)C3=C(C=CS3)NC2... | [
0.1335533857345581,
0.12011292576789856,
0.11488750576972961,
0.11134390532970428,
0.10846786201000214,
0.10604041069746017,
0.10497947037220001,
0.10376936942338943,
0.1036948636174202,
0.10361360013484955,
0.10247507691383362,
0.10154791176319122,
0.10086861252784729,
0.0995410829782486,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,548 | test | Cc1c(C)c(C(=O)NS(=O)(=O)c2cnc3CCCn23)cs1 | [M+H]+ | null | null | 326.06276 | 20 | null | null | 3 | 1,592 | 0.134947 | C1=CN2C=NC(=CC2=C1)C(=O)NCCSSCCC(=O)O | 0.144526 | [
"C1=CN2C=NC(=CC2=C1)C(=O)NCCSSCCC(=O)O",
"C1=CC2=CC(=NN2C=C1)C(=O)NCCSSCCC(=O)O",
"Cc1c(C)c(C(=O)NS(=O)(=O)c2cnc3CCCn23)cs1",
"CCCCCCS(=O)(=O)C1=NN2C(=CC(=O)N=C2S1)C#C",
"COC1=CC=C(C=C1)N2C(=NCCS)SC(=N2)C(=O)OC",
"CCCCCCS(=O)(=O)C1=NN2C(=O)C=C(N=C2S1)C#C",
"C1=CNC2=C(C=CN=C21)C(=O)NCCSSCCC(=O)O",
"CC(... | [
0.14452600479125977,
0.1444793939590454,
0.13494724035263062,
0.12482035160064697,
0.11508287489414215,
0.11203823983669281,
0.11159937083721161,
0.11013969779014587,
0.10664799809455872,
0.1066034585237503,
0.1057211235165596,
0.10530129075050354,
0.10504274815320969,
0.10481037944555283,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,549 | test | Cc1c(C)c(C(=O)NS(=O)(=O)c2cnc3CCCn23)cs1 | [M+H]+ | null | null | 326.06276 | 60 | null | null | 3 | 1,592 | 0.131864 | C1=CC2=CC(=NN2C=C1)C(=O)NCCSSCCC(=O)O | 0.144729 | [
"C1=CC2=CC(=NN2C=C1)C(=O)NCCSSCCC(=O)O",
"C1=CN2C=NC(=CC2=C1)C(=O)NCCSSCCC(=O)O",
"Cc1c(C)c(C(=O)NS(=O)(=O)c2cnc3CCCn23)cs1",
"CCCCCCS(=O)(=O)C1=NN2C(=CC(=O)N=C2S1)C#C",
"C1=CNC2=C(C=CN=C21)C(=O)NCCSSCCC(=O)O",
"COC1=CC=C(C=C1)N2C(=NCCS)SC(=N2)C(=O)OC",
"CCCCCCS(=O)(=O)C1=NN2C(=O)C=C(N=C2S1)C#C",
"CC(... | [
0.14472943544387817,
0.1442573219537735,
0.13186365365982056,
0.12127826362848282,
0.11269916594028473,
0.11236006021499634,
0.1093687042593956,
0.1045825183391571,
0.10384707152843475,
0.1028977632522583,
0.1028309091925621,
0.10237450152635574,
0.10217823833227158,
0.10155514627695084,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,550 | test | Cc1c(C)c(C(=O)NS(=O)(=O)c2cnc3CCCn23)cs1 | [M+H]+ | null | null | 326.06276 | 15 | null | null | 1 | 1,592 | 0.137854 | Cc1c(C)c(C(=O)NS(=O)(=O)c2cnc3CCCn23)cs1 | 0.137854 | [
"Cc1c(C)c(C(=O)NS(=O)(=O)c2cnc3CCCn23)cs1",
"C1=CN2C=NC(=CC2=C1)C(=O)NCCSSCCC(=O)O",
"C1=CC2=CC(=NN2C=C1)C(=O)NCCSSCCC(=O)O",
"CCCCCCS(=O)(=O)C1=NN2C(=CC(=O)N=C2S1)C#C",
"COC1=CC=C(C=C1)N2C(=NCCS)SC(=N2)C(=O)OC",
"CC(C#N)(C1CC1)NC(=O)CSC2=NC(=CS2)CC(=O)O",
"CC1=C(SC(=N1)SCC(=O)NC2(CCCC2)C#N)C(=O)O",
"... | [
0.13785406947135925,
0.13676047325134277,
0.13554325699806213,
0.1148550808429718,
0.10654193162918091,
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0.10044093430042267,
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0.09333841502666473,
0.09263646602630615,
0.092169851064682,
0.09208405762910843,
0.0911228209733963,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,551 | test | Cc1c(C)c(C(=O)NS(=O)(=O)c2cnc3CCCn23)cs1 | [M+H]+ | null | null | 326.06276 | 20 | null | null | 3 | 1,592 | 0.135868 | C1=CN2C=NC(=CC2=C1)C(=O)NCCSSCCC(=O)O | 0.137904 | [
"C1=CN2C=NC(=CC2=C1)C(=O)NCCSSCCC(=O)O",
"C1=CC2=CC(=NN2C=C1)C(=O)NCCSSCCC(=O)O",
"Cc1c(C)c(C(=O)NS(=O)(=O)c2cnc3CCCn23)cs1",
"CCCCCCS(=O)(=O)C1=NN2C(=CC(=O)N=C2S1)C#C",
"COC1=CC=C(C=C1)N2C(=NCCS)SC(=N2)C(=O)OC",
"C1=CNC2=C(C=CN=C21)C(=O)NCCSSCCC(=O)O",
"CC(C#N)(C1CC1)NC(=O)CSC2=NC(=CS2)CC(=O)O",
"CC1... | [
0.13790380954742432,
0.13703101873397827,
0.13586777448654175,
0.11252563446760178,
0.10577324032783508,
0.10115428268909454,
0.10042913258075714,
0.09962787479162216,
0.09766697138547897,
0.09295384585857391,
0.09233821928501129,
0.09140027314424515,
0.08947785198688507,
0.089285172522068... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,552 | test | Cc1c(C)c(C(=O)NS(=O)(=O)c2cnc3CCCn23)cs1 | [M+Na]+ | null | null | 348.0447 | 20 | null | null | 1 | 1,592 | 0.121044 | Cc1c(C)c(C(=O)NS(=O)(=O)c2cnc3CCCn23)cs1 | 0.121044 | [
"Cc1c(C)c(C(=O)NS(=O)(=O)c2cnc3CCCn23)cs1",
"CC(C(=O)N1CCOCC1)N2C(=O)C3=C(NC2=S)SC=C3",
"CC(C)OC(=O)CN1C=NC2=C(C1=O)SC(=S)N2CC=C",
"CCC(=O)N=C1N(C2=C(S1)C=C(C=C2)S(=O)(=O)N)CC=C",
"C1CN(CCC1N2C(=O)CSC2=O)C(=O)NC3=CC=CS3",
"CCCCCCS(=O)(=O)C1=NN2C(=CC(=O)N=C2S1)C#C",
"CS(=O)(=O)C1=CC=CC2=C1NC(=S)N2CC(=O)N... | [
0.12104401737451553,
0.10391844063997269,
0.09437111765146255,
0.09004831314086914,
0.08486413955688477,
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0.08404208719730377,
0.08400997519493103,
0.08224603533744812,
0.08095341175794601,
0.08038756251335144,
0.08036572486162186,
0.07877083122730255,
0.077293828129768... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,553 | test | Cc1c(C)c(C(=O)NS(=O)(=O)c2cnc3CCCn23)cs1 | [M+Na]+ | null | null | 348.0447 | 20 | null | null | 1 | 1,592 | 0.108999 | Cc1c(C)c(C(=O)NS(=O)(=O)c2cnc3CCCn23)cs1 | 0.108999 | [
"Cc1c(C)c(C(=O)NS(=O)(=O)c2cnc3CCCn23)cs1",
"CC(C(=O)N1CCOCC1)N2C(=O)C3=C(NC2=S)SC=C3",
"CC(C)OC(=O)CN1C=NC2=C(C1=O)SC(=S)N2CC=C",
"CCC(=O)N=C1N(C2=C(S1)C=C(C=C2)S(=O)(=O)N)CC=C",
"CC1=NN(C2=C1C=C(S2)C(=O)N3CCSCC3C(=O)O)C",
"C1CN(CCC1N2C(=O)CSC2=O)C(=O)NC3=CC=CS3",
"CC1=NN(C2=C1C=C(S2)C(=O)NC3(CCSC3)C(=... | [
0.10899877548217773,
0.0957014262676239,
0.08383047580718994,
0.08227068930864334,
0.0791301280260086,
0.07817479968070984,
0.07554051280021667,
0.07549109309911728,
0.07350173592567444,
0.07104510068893433,
0.07001788914203644,
0.0695406123995781,
0.06933189928531647,
0.06760066002607346,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,554 | test | Cc1c(C)c(C(=O)NS(=O)(=O)c2cnc3CCCn23)cs1 | [M+Na]+ | null | null | 348.0447 | 60 | null | null | 3 | 1,592 | 0.133931 | C1=CN2C=NC(=CC2=C1)C(=O)NCCSSCCC(=O)O | 0.134853 | [
"C1=CN2C=NC(=CC2=C1)C(=O)NCCSSCCC(=O)O",
"C1=CC2=CC(=NN2C=C1)C(=O)NCCSSCCC(=O)O",
"Cc1c(C)c(C(=O)NS(=O)(=O)c2cnc3CCCn23)cs1",
"CCCCCCS(=O)(=O)C1=NN2C(=CC(=O)N=C2S1)C#C",
"COC1=CC=C(C=C1)N2C(=NCCS)SC(=N2)C(=O)OC",
"C1=CNC2=C(C=CN=C21)C(=O)NCCSSCCC(=O)O",
"CCCCCCS(=O)(=O)C1=NN2C(=O)C=C(N=C2S1)C#C",
"CC1... | [
0.13485285639762878,
0.13475897908210754,
0.13393057882785797,
0.10988517850637436,
0.10261237621307373,
0.10226313769817352,
0.09710785746574402,
0.09554238617420197,
0.09531664103269577,
0.09227542579174042,
0.09117122739553452,
0.09111490845680237,
0.09086009860038757,
0.090570703148841... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,555 | test | Cc1c(C)c(C(=O)NS(=O)(=O)c2cnc3CCCn23)cs1 | [M+Na]+ | null | null | 348.0447 | 20 | null | null | 1 | 1,592 | 0.089679 | Cc1c(C)c(C(=O)NS(=O)(=O)c2cnc3CCCn23)cs1 | 0.089679 | [
"Cc1c(C)c(C(=O)NS(=O)(=O)c2cnc3CCCn23)cs1",
"CC(C(=O)N1CCOCC1)N2C(=O)C3=C(NC2=S)SC=C3",
"CC1=NN(C2=C1C=C(S2)C(=O)N3CCSCC3C(=O)O)C",
"CCC(=O)N=C1N(C2=C(S1)C=C(C=C2)S(=O)(=O)N)CC=C",
"C1CN(CCC1N2C(=O)CSC2=O)C(=O)NC3=CC=CS3",
"CC(C)OC(=O)CN1C=NC2=C(C1=O)SC(=S)N2CC=C",
"CC1=NN(C2=C1C=C(S2)C(=O)NC3(CCSC3)C(=... | [
0.08967916667461395,
0.07415764778852463,
0.061641909182071686,
0.058927856385707855,
0.058596886694431305,
0.05848739296197891,
0.056065633893013,
0.05138907954096794,
0.050708238035440445,
0.04872031509876251,
0.04604286700487137,
0.04599275067448616,
0.04461462050676346,
0.0443908758461... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,556 | test | Cc1c(C)c(C(=O)NS(=O)(=O)c2cnc3CCCn23)cs1 | [M+Na]+ | null | null | 348.0447 | 45 | null | null | 2 | 1,592 | 0.136491 | C1=CN2C=NC(=CC2=C1)C(=O)NCCSSCCC(=O)O | 0.136939 | [
"C1=CN2C=NC(=CC2=C1)C(=O)NCCSSCCC(=O)O",
"Cc1c(C)c(C(=O)NS(=O)(=O)c2cnc3CCCn23)cs1",
"C1=CC2=CC(=NN2C=C1)C(=O)NCCSSCCC(=O)O",
"CCCCCCS(=O)(=O)C1=NN2C(=CC(=O)N=C2S1)C#C",
"COC1=CC=C(C=C1)N2C(=NCCS)SC(=N2)C(=O)OC",
"C1=CNC2=C(C=CN=C21)C(=O)NCCSSCCC(=O)O",
"CC(C#N)(C1CC1)NC(=O)CSC2=NC(=CS2)CC(=O)O",
"CC1... | [
0.13693881034851074,
0.13649055361747742,
0.13582132756710052,
0.11400562524795532,
0.10614065825939178,
0.100516676902771,
0.10022331774234772,
0.09942613542079926,
0.09928853809833527,
0.0932263433933258,
0.09209097921848297,
0.09133173525333405,
0.09118075668811798,
0.09053294360637665,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,557 | test | CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1 | [M+H]+ | null | null | 326.06276 | 20 | null | null | 12 | 1,592 | 0.104061 | CC(C(=O)N1CCOCC1)N2C(=O)C3=C(NC2=S)SC=C3 | 0.125594 | [
"CC(C(=O)N1CCOCC1)N2C(=O)C3=C(NC2=S)SC=C3",
"CCC(=O)N=C1N(C2=C(S1)C=C(C=C2)S(=O)(=O)N)CC=C",
"CC(C)OC(=O)CN1C=NC2=C(C1=O)SC(=S)N2CC=C",
"CS(=O)(=O)C1=CC=CC2=C1NC(=S)N2CC(=O)NC3CC3",
"CC1=C(C(NC(=S)N1)C2=CC=C(C=C2)S(=O)(=O)N)C(=O)C",
"C1CC(C1)C2=C(C=CC=C2S(=O)(=O)N)N=C3NC(=O)CS3",
"C1COCCN1C(=O)CCN2C(=O)... | [
0.12559431791305542,
0.12515287101268768,
0.12280989438295364,
0.11343122273683548,
0.11128398030996323,
0.10973755270242691,
0.10966362804174423,
0.10881192237138748,
0.1085481271147728,
0.10853133350610733,
0.10517684370279312,
0.10406104475259781,
0.10380655527114868,
0.1032770127058029... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,558 | test | CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1 | [M+H]+ | null | null | 326.06276 | 20 | null | null | 2 | 1,592 | 0.112108 | CC(C(=O)N1CCOCC1)N2C(=O)C3=C(NC2=S)SC=C3 | 0.117061 | [
"CC(C(=O)N1CCOCC1)N2C(=O)C3=C(NC2=S)SC=C3",
"CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1",
"CC(C)OC(=O)CN1C=NC2=C(C1=O)SC(=S)N2CC=C",
"CCC(=O)N=C1N(C2=C(S1)C=C(C=C2)S(=O)(=O)N)CC=C",
"CCCCCCS(=O)(=O)C1=NN2C(=CC(=O)N=C2S1)C#C",
"CS(=O)(=O)C1=CC=CC2=C1NC(=S)N2CC(=O)NC3CC3",
"C1COCCN1C(=O)CCN2C(=O)C3=C(NC2=S)SC=... | [
0.11706079542636871,
0.11210839450359344,
0.11084689944982529,
0.1082085445523262,
0.1053827777504921,
0.10441049933433533,
0.10201764106750488,
0.10156132280826569,
0.10080181062221527,
0.1005796566605568,
0.0981002151966095,
0.09687168896198273,
0.0953611359000206,
0.09495052695274353,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,559 | test | CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1 | [M+H]+ | null | null | 326.06276 | 60 | null | null | 11 | 1,592 | 0.109722 | CC(C(=O)N1CCOCC1)N2C(=O)C3=C(NC2=S)SC=C3 | 0.121807 | [
"CC(C(=O)N1CCOCC1)N2C(=O)C3=C(NC2=S)SC=C3",
"C1=CN2C=NC(=CC2=C1)C(=O)NCCSSCCC(=O)O",
"C1=CC2=CC(=NN2C=C1)C(=O)NCCSSCCC(=O)O",
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"CCCCCCS(=O)(=O)C1=NN2C(=CC(=O)N=C2S1)C#C",
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"C1COCCN1C(=O)CCN2C(=O)C3=C(NC2=S)SC=C3",
... | [
0.12180699408054352,
0.12139767408370972,
0.12089863419532776,
0.11933966726064682,
0.1189657598733902,
0.11478026211261749,
0.1126360148191452,
0.11209531128406525,
0.11061348021030426,
0.11046366393566132,
0.10972189158201218,
0.1093212366104126,
0.10791786015033722,
0.10754337161779404,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,560 | test | CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1 | [M+H]+ | null | null | 326.06276 | 15 | null | null | 1 | 1,592 | 0.112576 | CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1 | 0.112576 | [
"CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1",
"CC(C(=O)N1CCOCC1)N2C(=O)C3=C(NC2=S)SC=C3",
"CC(C)OC(=O)CN1C=NC2=C(C1=O)SC(=S)N2CC=C",
"CC1=NN(C2=C1C=C(S2)C(=O)N3CCSCC3C(=O)O)C",
"CCC(=O)N=C1N(C2=C(S1)C=C(C=C2)S(=O)(=O)N)CC=C",
"C1CN(CCC1N2C(=O)CSC2=O)C(=O)NC3=CC=CS3",
"CS(=O)(=O)C1=CC=CC2=C1NC(=S)N2CC(=O)NC3C... | [
0.11257577687501907,
0.0984029471874237,
0.08703024685382843,
0.08403100818395615,
0.08348846435546875,
0.08153456449508667,
0.08060252666473389,
0.07950296998023987,
0.07888884842395782,
0.0788402184844017,
0.07808473706245422,
0.07766761630773544,
0.07373282313346863,
0.07152394950389862... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,561 | test | CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1 | [M+H]+ | null | null | 326.06276 | 20 | null | null | 1 | 1,592 | 0.118339 | CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1 | 0.118339 | [
"CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1",
"CC(C(=O)N1CCOCC1)N2C(=O)C3=C(NC2=S)SC=C3",
"CCCCCCS(=O)(=O)C1=NN2C(=CC(=O)N=C2S1)C#C",
"CC(C)OC(=O)CN1C=NC2=C(C1=O)SC(=S)N2CC=C",
"CCC(=O)N=C1N(C2=C(S1)C=C(C=C2)S(=O)(=O)N)CC=C",
"CS(=O)(=O)C1=CC=CC2=C1NC(=S)N2CC(=O)NC3CC3",
"C1=CN2C=NC(=CC2=C1)C(=O)NCCSSCCC(=O)... | [
0.11833948642015457,
0.10211023688316345,
0.09791769087314606,
0.09586699306964874,
0.08994590491056442,
0.08955460041761398,
0.0893535166978836,
0.08767791092395782,
0.08670292794704437,
0.08596693724393845,
0.08580953627824783,
0.08471834659576416,
0.08399705588817596,
0.0825711116194725... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,562 | test | Cn1ccnc1S(=O)(=O)C1CN(C(=O)Cc2ccsc2)C1 | [M+H]+ | null | null | 326.06276 | 20 | null | null | 96 | 1,592 | 0.128982 | C1CNC(=O)C1C2(NC=C(S2)S(=O)(=O)N)C3=CC=CC=C3 | 0.159182 | [
"C1CNC(=O)C1C2(NC=C(S2)S(=O)(=O)N)C3=CC=CC=C3",
"C1CC(C1)C2=NC(=NO2)C3=CSC(=C3)S(=O)(=O)NC4CC4",
"CS(=O)(=O)NC(CSC1=CC=CC2=C1N=CC=C2)C(=O)N",
"C1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C3=NNC(=S)O3",
"C1COCCN1C2=NC(=CS2)CS(=O)(=O)C3=CC=CC=N3",
"C1COC(CN1C2=NC=C(S2)S(=O)(=O)N)C3=CC=CC=C3",
"CN1C(=O)C=CC(=N1)C2=CSC... | [
0.15918248891830444,
0.15294833481311798,
0.15263451635837555,
0.15177306532859802,
0.14986065030097961,
0.14833179116249084,
0.14739106595516205,
0.14720883965492249,
0.14659184217453003,
0.1463336944580078,
0.146295428276062,
0.1460486501455307,
0.14534947276115417,
0.14516417682170868,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,563 | test | Cn1ccnc1S(=O)(=O)C1CN(C(=O)Cc2ccsc2)C1 | [M+H]+ | null | null | 326.06276 | 20 | null | null | 90 | 1,592 | 0.099358 | C1=CN2C=NC(=CC2=C1)C(=O)NCCSSCCC(=O)O | 0.120759 | [
"C1=CN2C=NC(=CC2=C1)C(=O)NCCSSCCC(=O)O",
"C1=CC2=CC(=NN2C=C1)C(=O)NCCSSCCC(=O)O",
"C1CN(CCN1C2=CNC(=O)C=C2)S(=O)(=O)C3=CC=CS3",
"CN1C(=CC(=NS1(=O)=O)C2=CC=CS2)C(=O)N3CCCC3",
"CC(C#N)(C1CC1)NC(=O)CSC2=NC(=CS2)CC(=O)O",
"CC1=C(SC(=N1)SCC(=O)NC2(CCCC2)C#N)C(=O)O",
"CC1=NC(=CS1)C2COCCN2S(=O)(=O)C3=CN=CC=C3"... | [
0.12075885385274887,
0.11976461112499237,
0.11933141201734543,
0.11933028697967529,
0.11751198023557663,
0.1172497496008873,
0.11678679287433624,
0.11621908843517303,
0.11288817971944809,
0.11278340220451355,
0.11237046867609024,
0.11215662211179733,
0.11135373264551163,
0.1113227456808090... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,564 | test | Cn1ccnc1S(=O)(=O)C1CN(C(=O)Cc2ccsc2)C1 | [M+H]+ | null | null | 326.06276 | 60 | null | null | 363 | 1,592 | 0.080128 | C1=CC2=CC(=NN2C=C1)C(=O)NCCSSCCC(=O)O | 0.126164 | [
"C1=CC2=CC(=NN2C=C1)C(=O)NCCSSCCC(=O)O",
"C1=CN2C=NC(=CC2=C1)C(=O)NCCSSCCC(=O)O",
"C1=CSC(=C1)CSCCNC(=O)CN2C=CC(=O)NC2=O",
"CC1=CC(=NO1)CS(=O)(=O)NCC2=CC(=CS2)C#CCN",
"C1CN(CCN1C2=CNC(=O)C=C2)S(=O)(=O)C3=CC=CS3",
"C=CCN(CC1=NC(=NO1)C2CC2)S(=O)(=O)C3=CC=CS3",
"CC1=C(C(=NO1)C)S(=O)(=O)NCC2=CC(=CS2)C#CCN",... | [
0.1261642873287201,
0.12236948311328888,
0.12208528816699982,
0.11830441653728485,
0.11334843188524246,
0.11289563775062561,
0.11085005849599838,
0.11052973568439484,
0.10992313921451569,
0.10969661921262741,
0.10871541500091553,
0.10866445302963257,
0.10687248408794403,
0.1067607253789901... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,565 | test | Cn1ccnc1S(=O)(=O)C1CN(C(=O)Cc2ccsc2)C1 | [M+H]+ | null | null | 326.06276 | 30 | null | null | 183 | 1,592 | 0.091808 | C1=CC2=CC(=NN2C=C1)C(=O)NCCSSCCC(=O)O | 0.120565 | [
"C1=CC2=CC(=NN2C=C1)C(=O)NCCSSCCC(=O)O",
"C1=CN2C=NC(=CC2=C1)C(=O)NCCSSCCC(=O)O",
"C1CN(CCN1C2=CNC(=O)C=C2)S(=O)(=O)C3=CC=CS3",
"C1=CSC(=C1)CSCCNC(=O)CN2C=CC(=O)NC2=O",
"CN1C(=CC(=NS1(=O)=O)C2=CC=CS2)C(=O)N3CCCC3",
"CC1=NC(=CS1)C2COCCN2S(=O)(=O)C3=CN=CC=C3",
"CC1=NC(=CS1)C2=CNC(=C2)C(=O)NCCSCC(=O)O",
... | [
0.12056512385606766,
0.12025377154350281,
0.11978571116924286,
0.11371016502380371,
0.1135086789727211,
0.11288689821958542,
0.11208896338939667,
0.1112765446305275,
0.10908965021371841,
0.10903003066778183,
0.10888918489217758,
0.10849220305681229,
0.10781413316726685,
0.10771632194519043... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,566 | test | Cn1ccnc1S(=O)(=O)C1CN(C(=O)Cc2ccsc2)C1 | [M+H]+ | null | null | 326.06276 | 20 | null | null | 31 | 1,592 | 0.099465 | C1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C3=NNC(=S)O3 | 0.116683 | [
"C1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C3=NNC(=S)O3",
"C1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C3N=NC(=S)O3",
"COC(=O)C1CC(NC2C1C(=O)NC(=S)N2)C3=CC=CS3",
"CN1C(=CC(=NS1(=O)=O)C2=CC=CS2)C(=O)N3CCCC3",
"C1CCN(CC1)S(=O)(=O)C2=CC(=CS2)C3=NNC(=O)C=C3",
"CC1=C(SC2=C1C(=O)NC(=N2)CNC3CS(=O)(=O)C=C3)C",
"CC(=O)SC1CN(C1)C2=NC(... | [
0.11668266355991364,
0.11422757804393768,
0.11410187184810638,
0.11115263402462006,
0.10880059003829956,
0.10853378474712372,
0.10838308930397034,
0.1080017238855362,
0.10660381615161896,
0.10644826292991638,
0.10613709688186646,
0.10589498281478882,
0.10435688495635986,
0.1028427556157112... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,567 | test | Cc1c(S(=O)(=O)N2CCc3c(ccs3)C2C(=O)O)cnn1C | [M-H]- | null | null | 340.04312 | 20 | null | null | 105 | 699 | 0.056547 | C1=CN(C=C1)C(=O)OCCSSCCOC(=O)N2C=CN=C2 | 0.134868 | [
"C1=CN(C=C1)C(=O)OCCSSCCOC(=O)N2C=CN=C2",
"C1=CC2=C(C=C1C(=O)NCCSSCCC(=O)O)NC(=O)N2",
"CN1CCOC(=NOC(=O)N(C)SSC2=CC=CC=C2)C1=O",
"CCCCSC1=NSN=C1C2=CCCN3C2OC(=O)C(=O)O3",
"CC1=NC(=CS1)CC(=O)NNS(=O)(=O)C2=CC=C(C=C2)OC",
"CNNC1C=CC=C(C1=S(=O)=O)NS(=O)(=O)C2=CC=CC=C2",
"CC1=NC(=CC(=O)N1)C2COCCN2S(=O)(=O)C3=C... | [
0.1348683089017868,
0.1084974929690361,
0.09705376625061035,
0.0921391174197197,
0.08927460759878159,
0.08909650146961212,
0.08844803273677826,
0.08656924962997437,
0.0863153338432312,
0.08251054584980011,
0.08159244060516357,
0.08143086731433868,
0.08076797425746918,
0.08043116331100464,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,568 | test | Cc1c(S(=O)(=O)N2CCc3c(ccs3)C2C(=O)O)cnn1C | [M-H]- | null | null | 340.04312 | 20 | null | null | 15 | 699 | 0.083569 | C1=CC2=C(C=C1C(=O)NCCSSCCC(=O)O)NC(=O)N2 | 0.124399 | [
"C1=CC2=C(C=C1C(=O)NCCSSCCC(=O)O)NC(=O)N2",
"C1=CN(C=C1)C(=O)OCCSSCCOC(=O)N2C=CN=C2",
"CC1=C(SC(=C1C(=O)OC)NC(=O)CC2C(=O)NC(=N)S2)C",
"CN1C(=O)C(=C2N(CCS2)CC(=O)O)C(=O)N(C1=S)CC=C",
"CS(=O)(=O)C(CN1C(=O)C2=CC=CC=C2C1=O)CSC(=N)N",
"CC1=CC2=C(S1)N=C(NC2=O)CSCC(=O)NCC(=O)OC",
"CC1=CC=C(C=C1)SCCNS(=O)(=O)C2... | [
0.1243986263871193,
0.10172465443611145,
0.09782344102859497,
0.0949038714170456,
0.09338127821683884,
0.09280624240636826,
0.09136274456977844,
0.09048578143119812,
0.08959116041660309,
0.08927810192108154,
0.08912177383899689,
0.08790896832942963,
0.08785128593444824,
0.08560965210199356... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,569 | test | Cc1c(S(=O)(=O)N2CCc3c(ccs3)C2C(=O)O)cnn1C | [M-H]- | null | null | 340.04312 | 60 | null | null | 121 | 699 | 0.046947 | C1=CN(C=C1)C(=O)OCCSSCCOC(=O)N2C=CN=C2 | 0.133154 | [
"C1=CN(C=C1)C(=O)OCCSSCCOC(=O)N2C=CN=C2",
"C1=CC2=C(C=C1C(=O)NCCSSCCC(=O)O)NC(=O)N2",
"CN1CCOC(=NOC(=O)N(C)SSC2=CC=CC=C2)C1=O",
"CCCCSC1=NSN=C1C2=CCCN3C2OC(=O)C(=O)O3",
"CC1=NC(=CS1)CC(=O)NNS(=O)(=O)C2=CC=C(C=C2)OC",
"CNNC1C=CC=C(C1=S(=O)=O)NS(=O)(=O)C2=CC=CC=C2",
"C1=CSC(=C1)C2=NOC(=N2)CCC(=O)NCCSCC(=O... | [
0.1331544667482376,
0.10189381241798401,
0.09396648406982422,
0.08674168586730957,
0.08324650675058365,
0.08289794623851776,
0.08033644407987595,
0.07962455600500107,
0.07814978063106537,
0.07703998684883118,
0.07606983929872513,
0.07462847232818604,
0.07374484837055206,
0.0736304447054863... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,570 | test | Cc1c(S(=O)(=O)N2CCc3c(ccs3)C2C(=O)O)cnn1C | [M-H]- | null | null | 340.04312 | 15 | null | null | 14 | 699 | 0.077294 | C1=CC2=C(C=C1C(=O)NCCSSCCC(=O)O)NC(=O)N2 | 0.110925 | [
"C1=CC2=C(C=C1C(=O)NCCSSCCC(=O)O)NC(=O)N2",
"CC1=C(SC(=C1C(=O)OC)NC(=O)CC2C(=O)NC(=N)S2)C",
"CS(=O)(=O)C(CN1C(=O)C2=CC=CC=C2C1=O)CSC(=N)N",
"CN1C(=O)C(=C2N(CCS2)CC(=O)O)C(=O)N(C1=S)CC=C",
"CC1=C(SC2=NC=C(C(=O)N12)C(=O)NCCSCC(=O)O)C",
"CC1=CC2=C(S1)N=C(NC2=O)CSCC(=O)NCC(=O)OC",
"CC1=CC=C(O1)S(=O)(=O)N2CC... | [
0.11092458665370941,
0.09518952667713165,
0.09108269214630127,
0.08682563900947571,
0.08624431490898132,
0.08445581793785095,
0.08260001987218857,
0.0822160392999649,
0.08117333054542542,
0.08033722639083862,
0.0803067535161972,
0.07916340231895447,
0.07788772135972977,
0.07729418575763702... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,571 | test | Cc1c(S(=O)(=O)N2CCc3c(ccs3)C2C(=O)O)cnn1C | [M-H]- | null | null | 340.04312 | 20 | null | null | 15 | 699 | 0.073655 | C1=CC2=C(C=C1C(=O)NCCSSCCC(=O)O)NC(=O)N2 | 0.109214 | [
"C1=CC2=C(C=C1C(=O)NCCSSCCC(=O)O)NC(=O)N2",
"CC1=C(SC(=C1C(=O)OC)NC(=O)CC2C(=O)NC(=N)S2)C",
"CS(=O)(=O)C(CN1C(=O)C2=CC=CC=C2C1=O)CSC(=N)N",
"CC1=C(SC2=NC=C(C(=O)N12)C(=O)NCCSCC(=O)O)C",
"C1=CN(C=C1)C(=O)OCCSSCCOC(=O)N2C=CN=C2",
"CN1C(=O)C(=C2N(CCS2)CC(=O)O)C(=O)N(C1=S)CC=C",
"CC1=CC2=C(S1)N=C(NC2=O)CSCC... | [
0.10921387374401093,
0.09110501408576965,
0.08654242008924484,
0.08373481035232544,
0.08364101499319077,
0.08322659879922867,
0.08007842302322388,
0.07821403443813324,
0.07818838953971863,
0.07727893441915512,
0.07667186856269836,
0.0763775110244751,
0.07604344189167023,
0.0743749290704727... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,572 | test | Cc1c(S(=O)(=O)N2CCc3c(ccs3)C2C(=O)O)cnn1C | [M+H]+ | null | null | 342.05767 | 30 | null | null | 48 | 699 | 0.090019 | C1CN(C2=C1C=C(C=C2)S(=O)(=O)N)S(=O)(=O)CC3(CC3)C#N | 0.135542 | [
"C1CN(C2=C1C=C(C=C2)S(=O)(=O)N)S(=O)(=O)CC3(CC3)C#N",
"CN1C(=O)C(=C2N(CCS2)CC(=O)O)C(=O)N(C1=S)CC=C",
"COC(=O)CC(CN1C=NC2=C(C1=O)SC(=S)N2CC=C)O",
"CS(=O)(=O)C1=CC2=C(C=C1)OCC3N2C(=S)N(C3)CC(=O)N",
"CS(=O)(=O)C(CN1C(=O)C2=CC=CC=C2C1=O)CSC(=N)N",
"C=CCN1C(=O)C2CN(CCN2C1=O)S(=O)(=O)C3=CC=CS3",
"CS(=O)(=O)C... | [
0.1355416178703308,
0.1181030124425888,
0.11528351902961731,
0.11406133323907852,
0.11234033107757568,
0.11130525171756744,
0.11056157946586609,
0.11016620695590973,
0.10936709493398666,
0.10808131098747253,
0.1078808605670929,
0.10646722465753555,
0.10637269169092178,
0.10536381602287292,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,573 | test | Cc1c(S(=O)(=O)N2CCc3c(ccs3)C2C(=O)O)cnn1C | [M+H]+ | null | null | 342.05767 | 30 | null | null | 26 | 699 | 0.093148 | C1CN(C2=C1C=C(C=C2)S(=O)(=O)N)S(=O)(=O)CC3(CC3)C#N | 0.124925 | [
"C1CN(C2=C1C=C(C=C2)S(=O)(=O)N)S(=O)(=O)CC3(CC3)C#N",
"CN1C(=O)C(=C2N(CCS2)CC(=O)O)C(=O)N(C1=S)CC=C",
"CS(=O)(=O)C(CN1C(=O)C2=CC=CC=C2C1=O)CSC(=N)N",
"COC(=O)CC(CN1C=NC2=C(C1=O)SC(=S)N2CC=C)O",
"C=CCN1C(=O)C2CN(CCN2C1=O)S(=O)(=O)C3=CC=CS3",
"CN=C1N(C(=O)C(S1)CC(=O)NC2=C(C=CS2)C(=O)OC)C",
"CC1=CC2=C(S1)N... | [
0.12492480129003525,
0.11776488274335861,
0.11183556914329529,
0.10867961496114731,
0.10867559909820557,
0.10766792297363281,
0.10679811239242554,
0.10210966318845749,
0.10197429358959198,
0.10148118436336517,
0.10042472183704376,
0.09982694685459137,
0.09950608760118484,
0.098728790879249... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,574 | test | Cc1c(S(=O)(=O)N2CCc3c(ccs3)C2C(=O)O)cnn1C | [M+H]+ | null | null | 342.05767 | 60 | null | null | 37 | 699 | 0.087387 | C1CN(C2=C1C=C(C=C2)S(=O)(=O)N)S(=O)(=O)CC3(CC3)C#N | 0.127224 | [
"C1CN(C2=C1C=C(C=C2)S(=O)(=O)N)S(=O)(=O)CC3(CC3)C#N",
"CN1C(=O)C(=C2N(CCS2)CC(=O)O)C(=O)N(C1=S)CC=C",
"C=CCN1C(=O)C2CN(CCN2C1=O)S(=O)(=O)C3=CC=CS3",
"CCOC1=C(N2C(C(C2=O)NC(=S)CCC#N)SC1)C(=O)O",
"COC(=O)CC(CN1C=NC2=C(C1=O)SC(=S)N2CC=C)O",
"CN=C1N(C(=O)C(S1)CC(=O)NC2=C(C=CS2)C(=O)OC)C",
"CC1=CC2=C(S1)N=C(... | [
0.12722371518611908,
0.12027902901172638,
0.11466328054666519,
0.10929863899946213,
0.1091916561126709,
0.10441548377275467,
0.1042485386133194,
0.10351146757602692,
0.103450708091259,
0.10090593248605728,
0.10090000927448273,
0.10075120627880096,
0.09780425578355789,
0.09772732853889465,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,575 | test | Cc1c(S(=O)(=O)N2CCc3c(ccs3)C2C(=O)O)cnn1C | [M+H]+ | null | null | 342.05767 | 20 | null | null | 10 | 699 | 0.086967 | C1CN(C2=C1C=C(C=C2)S(=O)(=O)N)S(=O)(=O)CC3(CC3)C#N | 0.103343 | [
"C1CN(C2=C1C=C(C=C2)S(=O)(=O)N)S(=O)(=O)CC3(CC3)C#N",
"CN1C(=O)C(=C2N(CCS2)CC(=O)O)C(=O)N(C1=S)CC=C",
"CS(=O)(=O)C(CN1C(=O)C2=CC=CC=C2C1=O)CSC(=N)N",
"C=CCN1C(=O)C2CN(CCN2C1=O)S(=O)(=O)C3=CC=CS3",
"C1=CC2=C(C=C1C(=O)NCCSSCCC(=O)O)NC(=O)N2",
"CC1=C(SC(=C1C(=O)OC)NC(=O)CC2C(=O)NC(=N)S2)C",
"COC(=O)CC(CN1C... | [
0.10334254801273346,
0.10293111205101013,
0.09734265506267548,
0.09473051130771637,
0.09375470131635666,
0.09010755270719528,
0.0883946493268013,
0.08816633373498917,
0.08706413209438324,
0.08696720749139786,
0.08650507032871246,
0.08365144580602646,
0.08107507973909378,
0.0797341763973236... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,576 | test | Cc1c(S(=O)(=O)N2CCc3c(ccs3)C2C(=O)O)cnn1C | [M+H]+ | null | null | 342.05767 | 30 | null | null | 17 | 699 | 0.093782 | C1=CC2=C(C=C1C(=O)NCCSSCCC(=O)O)NC(=O)N2 | 0.120732 | [
"C1=CC2=C(C=C1C(=O)NCCSSCCC(=O)O)NC(=O)N2",
"CN1C(=O)C(=C2N(CCS2)CC(=O)O)C(=O)N(C1=S)CC=C",
"CS(=O)(=O)C(CN1C(=O)C2=CC=CC=C2C1=O)CSC(=N)N",
"CC1=C(SC(=C1C(=O)OC)NC(=O)CC2C(=O)NC(=N)S2)C",
"CC1=CC2=C(S1)N=C(NC2=O)CSCC(=O)NCC(=O)OC",
"CN=C1N(C(=O)C(S1)CC(=O)NC2=C(C=CS2)C(=O)OC)C",
"C1CN(C2=C1C=C(C=C2)S(=O... | [
0.12073209881782532,
0.11194983124732971,
0.11098258942365646,
0.10795433819293976,
0.10733699798583984,
0.10262416303157806,
0.10143899917602539,
0.09937351197004318,
0.09934923052787781,
0.09862679243087769,
0.09697802364826202,
0.09599465876817703,
0.0959574282169342,
0.0957936197519302... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,577 | test | CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1 | [M-H]- | null | null | 340.04312 | 20 | null | null | 1 | 699 | 0.135472 | CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1 | 0.135472 | [
"CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1",
"CS(=O)(=O)C(CN1C(=O)C2=CC=CC=C2C1=O)CSC(=N)N",
"C1CN(C2=C1C=C(C=C2)S(=O)(=O)N)S(=O)(=O)CC3(CC3)C#N",
"CC1=C(SC(=C1C(=O)OC)NC(=O)CC2C(=O)NC(=N)S2)C",
"CC(=O)NS(=O)(=O)C1=CC=C(C=C1)NC(=S)NC(=O)C2CC2",
"CN1C(=O)C(=C2N(CCS2)CC(=O)O)C(=O)N(C1=S)CC=C",
"CC1=CC2=C(S1... | [
0.135471910238266,
0.11300216615200043,
0.10582149028778076,
0.10514768213033676,
0.100679412484169,
0.10062259435653687,
0.10043208301067352,
0.09986267983913422,
0.09930776059627533,
0.09918008744716644,
0.09911369532346725,
0.0983235239982605,
0.09806261956691742,
0.09616358578205109,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,578 | test | CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1 | [M-H]- | null | null | 340.04312 | 20 | null | null | 1 | 699 | 0.133271 | CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1 | 0.133271 | [
"CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1",
"C1CN(C2=C1C=C(C=C2)S(=O)(=O)N)S(=O)(=O)CC3(CC3)C#N",
"CS(=O)(=O)C(CN1C(=O)C2=CC=CC=C2C1=O)CSC(=N)N",
"CC1=CC=C(O1)S(=O)(=O)N2CCCC2C(=O)NC3=NC=CS3",
"CS(=O)(=O)C1=CC2=C(C=C1)OCC3N2C(=S)N(C3)CC(=O)N",
"CC1=C(SC(=C1C(=O)OC)NC(=O)CC2C(=O)NC(=N)S2)C",
"CC1=CN=C(S1)... | [
0.13327071070671082,
0.10197076201438904,
0.10131336748600006,
0.09952478110790253,
0.09724828600883484,
0.09547664225101471,
0.09415429830551147,
0.09337899088859558,
0.09226209670305252,
0.09196560084819794,
0.09190848469734192,
0.09172375500202179,
0.09156043827533722,
0.090468600392341... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,579 | test | CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1 | [M-H]- | null | null | 340.04312 | 60 | null | null | 1 | 699 | 0.138098 | CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1 | 0.138098 | [
"CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1",
"CS(=O)(=O)C(CN1C(=O)C2=CC=CC=C2C1=O)CSC(=N)N",
"C1=CC2=C(C=C1C(=O)NCCSSCCC(=O)O)NC(=O)N2",
"CC1=C(SC(=C1C(=O)OC)NC(=O)CC2C(=O)NC(=N)S2)C",
"CC1=CC=C(O1)S(=O)(=O)N2CCCC2C(=O)NC3=NC=CS3",
"CN1C(=O)C(=C2N(CCS2)CC(=O)O)C(=O)N(C1=S)CC=C",
"CC1=CC2=C(S1)N=C(NC2=O)CS... | [
0.13809844851493835,
0.10933016240596771,
0.1082865297794342,
0.10626792162656784,
0.10201863944530487,
0.10144416242837906,
0.10138705372810364,
0.101355642080307,
0.09951601922512054,
0.09691507369279861,
0.09675108641386032,
0.09612461924552917,
0.09528292715549469,
0.09480863064527512,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,580 | test | CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1 | [M-H]- | null | null | 340.04312 | 30 | null | null | 1 | 699 | 0.113371 | CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1 | 0.113371 | [
"CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1",
"C1=CC2=C(C=C1C(=O)NCCSSCCC(=O)O)NC(=O)N2",
"CC1=CC=C(O1)S(=O)(=O)N2CCCC2C(=O)NC3=NC=CS3",
"CC1=C(SC(=C1C(=O)OC)NC(=O)CC2C(=O)NC(=N)S2)C",
"CC1=CC=C(C=C1)SCCNS(=O)(=O)C2=CNC(=O)NC2=O",
"C=CCN1C(=O)C2CN(CCN2C1=O)S(=O)(=O)C3=CC=CS3",
"CC1=C(C(=O)NC(=O)N1)S(=O)(=O... | [
0.113370880484581,
0.07793916016817093,
0.07331070303916931,
0.06380068510770798,
0.06369335949420929,
0.06269659101963043,
0.06242132931947708,
0.060364581644535065,
0.059779029339551926,
0.05865108594298363,
0.05708400160074234,
0.05680029094219208,
0.056789275258779526,
0.05655993521213... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,581 | test | CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1 | [M-H]- | null | null | 340.04312 | 20 | null | null | 1 | 699 | 0.131487 | CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1 | 0.131487 | [
"CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1",
"C1CN(C2=C1C=C(C=C2)S(=O)(=O)N)S(=O)(=O)CC3(CC3)C#N",
"CS(=O)(=O)C(CN1C(=O)C2=CC=CC=C2C1=O)CSC(=N)N",
"CC1=CC=C(O1)S(=O)(=O)N2CCCC2C(=O)NC3=NC=CS3",
"C=CCN1C(=O)C2CN(CCN2C1=O)S(=O)(=O)C3=CC=CS3",
"CC(=O)NS(=O)(=O)C1=CC=C(C=C1)NC(=S)NC(=O)C2CC2",
"CC1=C(SC(=C1C(... | [
0.13148732483386993,
0.0880151018500328,
0.0853840783238411,
0.08430998772382736,
0.08073226362466812,
0.07969193160533905,
0.07954861223697662,
0.07903385907411575,
0.07327260822057724,
0.07245800644159317,
0.07233551144599915,
0.07137206196784973,
0.06912285089492798,
0.06888391822576523... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,582 | test | CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1 | [M-H]- | null | null | 340.04312 | 30 | null | null | 1 | 699 | 0.113581 | CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1 | 0.113581 | [
"CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1",
"C1=CC2=C(C=C1C(=O)NCCSSCCC(=O)O)NC(=O)N2",
"CC1=CC=C(O1)S(=O)(=O)N2CCCC2C(=O)NC3=NC=CS3",
"CC1=C(SC(=C1C(=O)OC)NC(=O)CC2C(=O)NC(=N)S2)C",
"CC1=CC=C(C=C1)SCCNS(=O)(=O)C2=CNC(=O)NC2=O",
"C=CCN1C(=O)C2CN(CCN2C1=O)S(=O)(=O)C3=CC=CS3",
"CC1=C(C(=O)NC(=O)N1)S(=O)(=O... | [
0.11358132213354111,
0.07795599102973938,
0.07364537566900253,
0.06398703902959824,
0.06357336044311523,
0.06310281157493591,
0.06232361122965813,
0.060272712260484695,
0.059995874762535095,
0.058947544544935226,
0.057407841086387634,
0.05710793286561966,
0.0570591539144516,
0.056300189346... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,583 | test | CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1 | [M-H]- | null | null | 340.04312 | 20 | null | null | 1 | 699 | 0.131488 | CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1 | 0.131488 | [
"CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1",
"C1CN(C2=C1C=C(C=C2)S(=O)(=O)N)S(=O)(=O)CC3(CC3)C#N",
"CS(=O)(=O)C(CN1C(=O)C2=CC=CC=C2C1=O)CSC(=N)N",
"CC1=CC=C(O1)S(=O)(=O)N2CCCC2C(=O)NC3=NC=CS3",
"C=CCN1C(=O)C2CN(CCN2C1=O)S(=O)(=O)C3=CC=CS3",
"CC(=O)NS(=O)(=O)C1=CC=C(C=C1)NC(=S)NC(=O)C2CC2",
"CC1=C(SC(=C1C(... | [
0.13148783147335052,
0.08801418542861938,
0.08538394421339035,
0.08431068807840347,
0.0807328075170517,
0.07969223707914352,
0.07954902946949005,
0.07903361320495605,
0.07327333092689514,
0.07245837897062302,
0.07233583927154541,
0.07137168943881989,
0.06912325322628021,
0.0688844099640846... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,584 | test | CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1 | [M-H]- | null | null | 340.04312 | 60 | null | null | 1 | 699 | 0.139625 | CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1 | 0.139625 | [
"CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1",
"CS(=O)(=O)C(CN1C(=O)C2=CC=CC=C2C1=O)CSC(=N)N",
"CC1=C(SC(=C1C(=O)OC)NC(=O)CC2C(=O)NC(=N)S2)C",
"C1=CC2=C(C=C1C(=O)NCCSSCCC(=O)O)NC(=O)N2",
"CC1=CC2=C(S1)N=C(NC2=O)CSCC(=O)NCC(=O)OC",
"CC1=CC=C(O1)S(=O)(=O)N2CCCC2C(=O)NC3=NC=CS3",
"CN=C1N(C(=O)C(S1)CC(=O)NC2=C(... | [
0.1396254152059555,
0.11221300810575485,
0.10877013206481934,
0.10865120589733124,
0.10439736396074295,
0.10433908551931381,
0.10407669842243195,
0.10355561971664429,
0.10224909335374832,
0.10028926283121109,
0.09954129159450531,
0.09923487156629562,
0.09775878489017487,
0.0973459258675575... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,585 | test | CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1 | [M+H]+ | null | null | 342.05767 | 20 | null | null | 2 | 699 | 0.139878 | CC1=CC2=C(S1)N=C(NC2=O)CSCC(=O)NCC(=O)OC | 0.140563 | [
"CC1=CC2=C(S1)N=C(NC2=O)CSCC(=O)NCC(=O)OC",
"CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1",
"C1CN(C2=C1C=C(C=C2)S(=O)(=O)N)S(=O)(=O)CC3(CC3)C#N",
"CN1C(=O)C(=C2N(CCS2)CC(=O)O)C(=O)N(C1=S)CC=C",
"CS(=O)(=O)C(CN1C(=O)C2=CC=CC=C2C1=O)CSC(=N)N",
"CN1C(=O)C=CC(=N1)C2=CSC(=C2)S(=O)(=O)N3CCOCC3",
"COC(=O)CC(CN1C=NC... | [
0.1405632495880127,
0.13987776637077332,
0.1389661431312561,
0.13422271609306335,
0.13360407948493958,
0.1297825425863266,
0.1293625831604004,
0.12902989983558655,
0.1279538869857788,
0.12707388401031494,
0.1264558881521225,
0.12545891106128693,
0.12460148334503174,
0.12372696399688721,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,586 | test | CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1 | [M+H]+ | null | null | 342.05767 | 20 | null | null | 1 | 699 | 0.149566 | CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1 | 0.149566 | [
"CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1",
"C1CN(C2=C1C=C(C=C2)S(=O)(=O)N)S(=O)(=O)CC3(CC3)C#N",
"CN1C(=O)C(=C2N(CCS2)CC(=O)O)C(=O)N(C1=S)CC=C",
"CC1=CC2=C(S1)N=C(NC2=O)CSCC(=O)NCC(=O)OC",
"CS(=O)(=O)C(CN1C(=O)C2=CC=CC=C2C1=O)CSC(=N)N",
"CN1C(=O)C=CC(=N1)C2=CSC(=C2)S(=O)(=O)N3CCOCC3",
"CN=C1N(C(=O)C(S1)... | [
0.14956627786159515,
0.13405758142471313,
0.13313430547714233,
0.13090665638446808,
0.12928561866283417,
0.12711173295974731,
0.12362134456634521,
0.12338145077228546,
0.12252998352050781,
0.12210783362388611,
0.12044677883386612,
0.1188829243183136,
0.11807585507631302,
0.1176223009824752... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,587 | test | CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1 | [M+H]+ | null | null | 342.05767 | 60 | null | null | 1 | 699 | 0.136624 | CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1 | 0.136624 | [
"CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1",
"CN1C(=O)C(=C2N(CCS2)CC(=O)O)C(=O)N(C1=S)CC=C",
"CC1=CC2=C(S1)N=C(NC2=O)CSCC(=O)NCC(=O)OC",
"CN1C=CC=C1C(=O)OCC(=O)NCCN2C(=O)CSC2=S",
"COC1=CC=CC=C1C2=NC(=CS2)C(=O)NCCS(=O)(=O)N",
"C1=CC2=C(C=C1C(=O)NCCSSCCC(=O)O)NC(=O)N2",
"CC1=C(SC2=C1C(=O)NC(=N2)SCC(=O)NCCC(... | [
0.13662435114383698,
0.1254211813211441,
0.12398667633533478,
0.11805184185504913,
0.1171431764960289,
0.11712531745433807,
0.11432815343141556,
0.11356373131275177,
0.11142873018980026,
0.11040142178535461,
0.10975609719753265,
0.10869769752025604,
0.10797499120235443,
0.10792960971593857... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,588 | test | CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1 | [M+H]+ | null | null | 342.05767 | 30 | null | null | 1 | 699 | 0.146231 | CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1 | 0.146231 | [
"CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1",
"CN1C(=O)C(=C2N(CCS2)CC(=O)O)C(=O)N(C1=S)CC=C",
"CC1=CC2=C(S1)N=C(NC2=O)CSCC(=O)NCC(=O)OC",
"CS(=O)(=O)C(CN1C(=O)C2=CC=CC=C2C1=O)CSC(=N)N",
"C1CN(C2=C1C=C(C=C2)S(=O)(=O)N)S(=O)(=O)CC3(CC3)C#N",
"CN1C(=O)C=CC(=N1)C2=CSC(=C2)S(=O)(=O)N3CCOCC3",
"CC1=C(SC2=C1C(=O)... | [
0.14623096585273743,
0.12529247999191284,
0.12149952352046967,
0.12004616856575012,
0.11957941949367523,
0.11571471393108368,
0.11348813772201538,
0.11251869052648544,
0.1119718998670578,
0.11152221262454987,
0.11137281358242035,
0.10873661935329437,
0.10792379826307297,
0.1073018759489059... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,589 | test | CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1 | [M+H]+ | null | null | 342.05767 | 20 | null | null | 1 | 699 | 0.140563 | CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1 | 0.140563 | [
"CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1",
"C1CN(C2=C1C=C(C=C2)S(=O)(=O)N)S(=O)(=O)CC3(CC3)C#N",
"CN1C(=O)C(=C2N(CCS2)CC(=O)O)C(=O)N(C1=S)CC=C",
"CS(=O)(=O)C(CN1C(=O)C2=CC=CC=C2C1=O)CSC(=N)N",
"CN1C(=O)C=CC(=N1)C2=CSC(=C2)S(=O)(=O)N3CCOCC3",
"C=CCN1C(=O)C2CN(CCN2C1=O)S(=O)(=O)C3=CC=CS3",
"COC(=O)CC(CN1C... | [
0.14056333899497986,
0.11979539692401886,
0.11579613387584686,
0.11197033524513245,
0.10961968451738358,
0.10753493010997772,
0.10559023171663284,
0.10401155054569244,
0.10167752951383591,
0.10114341974258423,
0.10053042322397232,
0.10046173632144928,
0.09735123813152313,
0.097086973488330... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,590 | test | O=C(O)[C@H]1CCCN1C(=O)C1SCCc2c1ccs2 | [M-H]- | null | null | 296.04206 | 20 | null | null | 2 | 941 | 0.120057 | C1CC(C(=O)C1)OC(=O)CCSSC2=CC=CC=N2 | 0.132332 | [
"C1CC(C(=O)C1)OC(=O)CCSSC2=CC=CC=N2",
"O=C(O)[C@H]1CCCN1C(=O)C1SCCc2c1ccs2",
"C1C(C(=O)N(C1=O)CO)SCSCC2=CC=CC=C2",
"C1=CC(=C2C(=C1)SC(=N2)SCCCCCC(=O)O)O",
"C1CSC(C2=C1SC=C2)C(=O)NC3CC(C3)C(=O)O",
"CSCCN1C(SCC1=O)C2=C3C(=CC=C2)OCO3",
"C1CSC2=CC=CC=C2C1NC(=O)CSCC(=O)O",
"C1CSCC(N1C(=O)C=CC2=CC=CS2)CC(=O... | [
0.13233238458633423,
0.12005674839019775,
0.11811836063861847,
0.11153948307037354,
0.10971587151288986,
0.10572119802236557,
0.10358595848083496,
0.10237360000610352,
0.09985728561878204,
0.09868046641349792,
0.09866026788949966,
0.09838023781776428,
0.09661780297756195,
0.096384800970554... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,591 | test | O=C(O)[C@H]1CCCN1C(=O)C1SCCc2c1ccs2 | [M-H]- | null | null | 296.04206 | 20 | null | null | 2 | 941 | 0.1172 | C1CC(C(=O)C1)OC(=O)CCSSC2=CC=CC=N2 | 0.124531 | [
"C1CC(C(=O)C1)OC(=O)CCSSC2=CC=CC=N2",
"O=C(O)[C@H]1CCCN1C(=O)C1SCCc2c1ccs2",
"C1C(C(=O)N(C1=O)CO)SCSCC2=CC=CC=C2",
"C1CSC(C2=C1SC=C2)C(=O)NC3CC(C3)C(=O)O",
"C1=CC(=C2C(=C1)SC(=N2)SCCCCCC(=O)O)O",
"CSCCN1C(SCC1=O)C2=C3C(=CC=C2)OCO3",
"C1CSC2=CC=CC=C2C1NC(=O)CSCC(=O)O",
"C1CSCC(N1C(=O)C=CC2=CC=CS2)CC(=O... | [
0.1245305985212326,
0.11720012128353119,
0.11091716587543488,
0.10364243388175964,
0.10317467898130417,
0.09857087582349777,
0.09755725413560867,
0.09572302550077438,
0.09364053606987,
0.09346561133861542,
0.09301431477069855,
0.09280459582805634,
0.09093841165304184,
0.0895763635635376,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,592 | test | O=C(O)[C@H]1CCCN1C(=O)C1SCCc2c1ccs2 | [M-H]- | null | null | 296.04206 | 60 | null | null | 2 | 941 | 0.113456 | C1CC(C(=O)C1)OC(=O)CCSSC2=CC=CC=N2 | 0.130807 | [
"C1CC(C(=O)C1)OC(=O)CCSSC2=CC=CC=N2",
"O=C(O)[C@H]1CCCN1C(=O)C1SCCc2c1ccs2",
"C1C(C(=O)N(C1=O)CO)SCSCC2=CC=CC=C2",
"CC1SCC(=NOC(=O)C2=CC=C(C=C2)OC)CS1",
"C1=CC(=C2C(=C1)SC(=N2)SCCCCCC(=O)O)O",
"C1CSC(C2=C1SC=C2)C(=O)NC3CC(C3)C(=O)O",
"COC(=O)C1CN(CCS1)C(=O)C=CC2=CC=CS2",
"C1CSCC(N1C(=O)C=CC2=CC=CS2)CC... | [
0.1308073252439499,
0.11345580965280533,
0.11042267084121704,
0.10104745626449585,
0.09910939633846283,
0.09886281192302704,
0.0968824103474617,
0.09494840353727341,
0.0948178619146347,
0.0942106693983078,
0.09211353957653046,
0.09175242483615875,
0.09150934964418411,
0.09114398062229156,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,593 | test | O=C(O)[C@H]1CCCN1C(=O)C1SCCc2c1ccs2 | [M-H]- | null | null | 296.04206 | 30 | null | null | 2 | 941 | 0.111515 | C1CC(C(=O)C1)OC(=O)CCSSC2=CC=CC=N2 | 0.125859 | [
"C1CC(C(=O)C1)OC(=O)CCSSC2=CC=CC=N2",
"O=C(O)[C@H]1CCCN1C(=O)C1SCCc2c1ccs2",
"C1C(C(=O)N(C1=O)CO)SCSCC2=CC=CC=C2",
"C1CSC(C2=C1SC=C2)C(=O)NC3CC(C3)C(=O)O",
"CC1SCC(=NOC(=O)C2=CC=C(C=C2)OC)CS1",
"COC(=O)C1CN(CCS1)C(=O)C=CC2=CC=CS2",
"C1=CC(=C2C(=C1)SC(=N2)SCCCCCC(=O)O)O",
"C1CSCC(N1C(=O)C=CC2=CC=CS2)CC... | [
0.12585940957069397,
0.11151458323001862,
0.10552658885717392,
0.09695325046777725,
0.09544578939676285,
0.09386742115020752,
0.09309995174407959,
0.0913470983505249,
0.09127289801836014,
0.09103236347436905,
0.08934848755598068,
0.08880643546581268,
0.08799789845943451,
0.0879834219813346... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,594 | test | O=C(O)[C@H]1CCCN1C(=O)C1SCCc2c1ccs2 | [M-H]- | null | null | 296.04206 | 20 | null | null | 1 | 941 | 0.111141 | O=C(O)[C@H]1CCCN1C(=O)C1SCCc2c1ccs2 | 0.111141 | [
"O=C(O)[C@H]1CCCN1C(=O)C1SCCc2c1ccs2",
"C1CC(C(=O)C1)OC(=O)CCSSC2=CC=CC=N2",
"C1C(C(=O)N(C1=O)CO)SCSCC2=CC=CC=C2",
"C1CSC(C2=C1SC=C2)C(=O)NC3CC(C3)C(=O)O",
"C1=CC(=C2C(=C1)SC(=N2)SCCCCCC(=O)O)O",
"C1CSC2=CC=CC=C2C1NC(=O)CSCC(=O)O",
"CSCCN1C(SCC1=O)C2=C3C(=CC=C2)OCO3",
"C1CCC2=C(C1)C(=CS2)C(=O)N3CSCC3C... | [
0.11114081740379333,
0.11062590777873993,
0.09905919432640076,
0.09409382194280624,
0.0904020145535469,
0.0886302962899208,
0.08689548075199127,
0.08531606942415237,
0.08487942069768906,
0.08446591347455978,
0.08381316810846329,
0.08354988694190979,
0.0824156105518341,
0.07957938313484192,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,595 | test | O=C(O)[C@H]1CCCN1C(=O)C1SCCc2c1ccs2 | [M-H]- | null | null | 296.04206 | 60 | null | null | 2 | 941 | 0.113461 | C1CC(C(=O)C1)OC(=O)CCSSC2=CC=CC=N2 | 0.130811 | [
"C1CC(C(=O)C1)OC(=O)CCSSC2=CC=CC=N2",
"O=C(O)[C@H]1CCCN1C(=O)C1SCCc2c1ccs2",
"C1C(C(=O)N(C1=O)CO)SCSCC2=CC=CC=C2",
"CC1SCC(=NOC(=O)C2=CC=C(C=C2)OC)CS1",
"C1=CC(=C2C(=C1)SC(=N2)SCCCCCC(=O)O)O",
"C1CSC(C2=C1SC=C2)C(=O)NC3CC(C3)C(=O)O",
"COC(=O)C1CN(CCS1)C(=O)C=CC2=CC=CS2",
"C1CSCC(N1C(=O)C=CC2=CC=CS2)CC... | [
0.13081103563308716,
0.11346084624528885,
0.11042812466621399,
0.10104537010192871,
0.09911534190177917,
0.09886346012353897,
0.09688001871109009,
0.09494912624359131,
0.09481872618198395,
0.09420546889305115,
0.09211136400699615,
0.09175098687410355,
0.09150679409503937,
0.091143108904361... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,596 | test | O=C(O)[C@H]1CCCN1C(=O)C1SCCc2c1ccs2 | [M-H]- | null | null | 296.04206 | 30 | null | null | 2 | 941 | 0.11152 | C1CC(C(=O)C1)OC(=O)CCSSC2=CC=CC=N2 | 0.125863 | [
"C1CC(C(=O)C1)OC(=O)CCSSC2=CC=CC=N2",
"O=C(O)[C@H]1CCCN1C(=O)C1SCCc2c1ccs2",
"C1C(C(=O)N(C1=O)CO)SCSCC2=CC=CC=C2",
"C1CSC(C2=C1SC=C2)C(=O)NC3CC(C3)C(=O)O",
"CC1SCC(=NOC(=O)C2=CC=C(C=C2)OC)CS1",
"COC(=O)C1CN(CCS1)C(=O)C=CC2=CC=CS2",
"C1=CC(=C2C(=C1)SC(=N2)SCCCCCC(=O)O)O",
"C1CSCC(N1C(=O)C=CC2=CC=CS2)CC... | [
0.1258632093667984,
0.11151950806379318,
0.10553215444087982,
0.09695395082235336,
0.09544428437948227,
0.09386534988880157,
0.09310611337423325,
0.09134800732135773,
0.09127397835254669,
0.09102749824523926,
0.08934662491083145,
0.08880573511123657,
0.0879966989159584,
0.08798114210367203... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,597 | test | O=C(O)[C@H]1CCCN1C(=O)C1SCCc2c1ccs2 | [M-H]- | null | null | 296.04206 | 20 | null | null | 1 | 941 | 0.111145 | O=C(O)[C@H]1CCCN1C(=O)C1SCCc2c1ccs2 | 0.111145 | [
"O=C(O)[C@H]1CCCN1C(=O)C1SCCc2c1ccs2",
"C1CC(C(=O)C1)OC(=O)CCSSC2=CC=CC=N2",
"C1C(C(=O)N(C1=O)CO)SCSCC2=CC=CC=C2",
"C1CSC(C2=C1SC=C2)C(=O)NC3CC(C3)C(=O)O",
"C1=CC(=C2C(=C1)SC(=N2)SCCCCCC(=O)O)O",
"C1CSC2=CC=CC=C2C1NC(=O)CSCC(=O)O",
"CSCCN1C(SCC1=O)C2=C3C(=CC=C2)OCO3",
"C1CCC2=C(C1)C(=CS2)C(=O)N3CSCC3C... | [
0.11114522814750671,
0.11063259840011597,
0.0991070568561554,
0.0940549299120903,
0.0904851034283638,
0.08869801461696625,
0.08689187467098236,
0.0852821096777916,
0.08487096428871155,
0.08445809781551361,
0.08378735929727554,
0.08350817114114761,
0.08240201324224472,
0.07957617938518524,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,598 | test | O=C(O)[C@H]1CCCN1C(=O)C1SCCc2c1ccs2 | [M+H]+ | null | null | 298.05661 | 20 | null | null | 200 | 941 | 0.071398 | CN1C=C(C(=O)C2=C1C=C(C=C2)SC)CS(=O)(=O)C | 0.120016 | [
"CN1C=C(C(=O)C2=C1C=C(C=C2)SC)CS(=O)(=O)C",
"C#CC1C=CC(=C(C1SCC(C(CS)O)O)C#N)O",
"COC(=O)CN1C(SCC1=O)C2=CC=C(C=C2)SC",
"C1CC(CC=C1)C=C2C(=O)N(C(=S)S2)CCC(=O)O",
"C1CSC2=CC=CC=C2C1NC(=O)CSCC(=O)O",
"C1=CC(=C2C(=C1)SC(=N2)SCCCCCC(=O)O)O",
"CC1=CC=C(O1)C=C2C(=O)N(C(=S)S2)CCCOC",
"CC(C)N1C(=O)C(=C(C1=O)SC... | [
0.12001626193523407,
0.11901591718196869,
0.11641962081193924,
0.11247847974300385,
0.11020074784755707,
0.10990184545516968,
0.10926850140094757,
0.10792979598045349,
0.10687494277954102,
0.10635333508253098,
0.10605611652135849,
0.10570656508207321,
0.10412382334470749,
0.104091048240661... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,599 | test | O=C(O)[C@H]1CCCN1C(=O)C1SCCc2c1ccs2 | [M+H]+ | null | null | 298.05661 | 20 | null | null | 81 | 941 | 0.082538 | C1=CC(=C2C(=C1)SC(=N2)SCCCCCC(=O)O)O | 0.116475 | [
"C1=CC(=C2C(=C1)SC(=N2)SCCCCCC(=O)O)O",
"C1CC(CC=C1)C=C2C(=O)N(C(=S)S2)CCC(=O)O",
"C1CSC2=CC=CC=C2C1NC(=O)CSCC(=O)O",
"COC(=O)CN1C(SCC1=O)C2=CC=C(C=C2)SC",
"C#CC1C=CC(=C(C1SCC(C(CS)O)O)C#N)O",
"CN1C=C(C(=O)C2=C1C=C(C=C2)SC)CS(=O)(=O)C",
"CC1=CC=C(O1)C=C2C(=O)N(C(=S)S2)CCCOC",
"C1=CSC2=C1SC(=C2)C(=O)NC... | [
0.11647526919841766,
0.11478446424007416,
0.11201663315296173,
0.11101409792900085,
0.11098000407218933,
0.10857665538787842,
0.10840204358100891,
0.10793019086122513,
0.10730184614658356,
0.10717156529426575,
0.10570216178894043,
0.10561216622591019,
0.10432028770446777,
0.104197025299072... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,600 | test | O=C(O)[C@H]1CCCN1C(=O)C1SCCc2c1ccs2 | [M+H]+ | null | null | 298.05661 | 60 | null | null | 81 | 941 | 0.072697 | C#CC1C=CC(=C(C1SCC(C(CS)O)O)C#N)O | 0.113675 | [
"C#CC1C=CC(=C(C1SCC(C(CS)O)O)C#N)O",
"C1CC(CC=C1)C=C2C(=O)N(C(=S)S2)CCC(=O)O",
"C1=CC(=C2C(=C1)SC(=N2)SCCCCCC(=O)O)O",
"COC(=O)CN1C(SCC1=O)C2=CC=C(C=C2)SC",
"CC1=CC=C(O1)C=C2C(=O)N(C(=S)S2)CCCOC",
"C1CSC2=CC=CC=C2C1NC(=O)CSCC(=O)O",
"C1=CSC2=C1SC(=C2)C(=O)NCCCCCC(=O)O",
"CN1C=C(C(=O)C2=C1C=C(C=C2)SC)C... | [
0.11367540806531906,
0.10647879540920258,
0.1033145859837532,
0.10304245352745056,
0.10131446272134781,
0.10120692849159241,
0.10093478113412857,
0.10082297027111053,
0.09769624471664429,
0.09759442508220673,
0.09589061141014099,
0.09584353119134903,
0.09562249481678009,
0.0954896658658981... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,601 | test | O=C(O)[C@H]1CCCN1C(=O)C1SCCc2c1ccs2 | [M+H]+ | null | null | 298.05661 | 30 | null | null | 39 | 941 | 0.081137 | C1=CC(=C2C(=C1)SC(=N2)SCCCCCC(=O)O)O | 0.116956 | [
"C1=CC(=C2C(=C1)SC(=N2)SCCCCCC(=O)O)O",
"C1CC(CC=C1)C=C2C(=O)N(C(=S)S2)CCC(=O)O",
"C1=CSC2=C1SC(=C2)C(=O)NCCCCCC(=O)O",
"C1CSC2=CC=CC=C2C1NC(=O)CSCC(=O)O",
"CC1=CC=C(O1)C=C2C(=O)N(C(=S)S2)CCCOC",
"CC1C(=O)N(C(=S)S1)CC2=CC(=C(C=C2)OC)OC",
"C1C(C(=O)N(C1=O)CO)SCSCC2=CC=CC=C2",
"CC1=C(SC(=C1OC2=CC=CC=C2)... | [
0.11695583909749985,
0.1135367751121521,
0.1077694371342659,
0.10559743642807007,
0.10364636778831482,
0.10329264402389526,
0.1027616560459137,
0.1026557981967926,
0.10023365169763565,
0.09997442364692688,
0.09926735609769821,
0.09784089028835297,
0.09747864305973053,
0.09744761884212494,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,602 | test | O=C(O)[C@H]1CCCN1C(=O)C1SCCc2c1ccs2 | [M+H]+ | null | null | 298.05661 | 20 | null | null | 25 | 941 | 0.088637 | C1=CC(=C2C(=C1)SC(=N2)SCCCCCC(=O)O)O | 0.118876 | [
"C1=CC(=C2C(=C1)SC(=N2)SCCCCCC(=O)O)O",
"C1CC(CC=C1)C=C2C(=O)N(C(=S)S2)CCC(=O)O",
"C1CSC2=CC=CC=C2C1NC(=O)CSCC(=O)O",
"C1=CSC2=C1SC(=C2)C(=O)NCCCCCC(=O)O",
"CC1C(=O)N(C(=S)S1)CC2=CC(=C(C=C2)OC)OC",
"C1C(C(=O)N(C1=O)CO)SCSCC2=CC=CC=C2",
"CC1=CC=C(O1)C=C2C(=O)N(C(=S)S2)CCCOC",
"CC1=C(SC(=C1OC2=CC=CC=C2)... | [
0.11887618899345398,
0.1148730218410492,
0.10971151292324066,
0.10608213394880295,
0.1056700199842453,
0.10548481345176697,
0.10403452813625336,
0.10392004251480103,
0.1015373170375824,
0.10065525025129318,
0.10059650242328644,
0.10002338886260986,
0.09941999614238739,
0.09909158200025558,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,603 | test | O=C(O)[C@H]1CCCN1C(=O)C1SCCc2c1ccs2 | [M+H]+ | null | null | 298.05661 | 60 | null | null | 80 | 941 | 0.072722 | C#CC1C=CC(=C(C1SCC(C(CS)O)O)C#N)O | 0.113573 | [
"C#CC1C=CC(=C(C1SCC(C(CS)O)O)C#N)O",
"C1CC(CC=C1)C=C2C(=O)N(C(=S)S2)CCC(=O)O",
"C1=CC(=C2C(=C1)SC(=N2)SCCCCCC(=O)O)O",
"COC(=O)CN1C(SCC1=O)C2=CC=C(C=C2)SC",
"CC1=CC=C(O1)C=C2C(=O)N(C(=S)S2)CCCOC",
"C1CSC2=CC=CC=C2C1NC(=O)CSCC(=O)O",
"C1=CSC2=C1SC(=C2)C(=O)NCCCCCC(=O)O",
"CN1C=C(C(=O)C2=C1C=C(C=C2)SC)C... | [
0.11357283592224121,
0.10633683204650879,
0.10314001888036728,
0.10283482074737549,
0.10115969181060791,
0.1010732650756836,
0.10078378766775131,
0.10057730227708817,
0.09753255546092987,
0.09742391109466553,
0.09574224054813385,
0.09567783027887344,
0.09547410160303116,
0.0954143181443214... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,604 | test | O=C(O)[C@H]1CCCN1C(=O)C1SCCc2c1ccs2 | [M+H]+ | null | null | 298.05661 | 30 | null | null | 39 | 941 | 0.081138 | C1=CC(=C2C(=C1)SC(=N2)SCCCCCC(=O)O)O | 0.116959 | [
"C1=CC(=C2C(=C1)SC(=N2)SCCCCCC(=O)O)O",
"C1CC(CC=C1)C=C2C(=O)N(C(=S)S2)CCC(=O)O",
"C1=CSC2=C1SC(=C2)C(=O)NCCCCCC(=O)O",
"C1CSC2=CC=CC=C2C1NC(=O)CSCC(=O)O",
"CC1=CC=C(O1)C=C2C(=O)N(C(=S)S2)CCCOC",
"CC1C(=O)N(C(=S)S1)CC2=CC(=C(C=C2)OC)OC",
"C1C(C(=O)N(C1=O)CO)SCSCC2=CC=CC=C2",
"CC1=C(SC(=C1OC2=CC=CC=C2)... | [
0.11695858091115952,
0.11353926360607147,
0.10777294635772705,
0.10559951514005661,
0.10364930331707001,
0.10329718142747879,
0.10276354849338531,
0.10265905410051346,
0.1002376601099968,
0.09997856616973877,
0.09927104413509369,
0.09784471243619919,
0.09748110920190811,
0.0974510908126831... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,605 | test | O=C(O)[C@H]1CCCN1C(=O)C1SCCc2c1ccs2 | [M+H]+ | null | null | 298.05661 | 20 | null | null | 25 | 941 | 0.088762 | C1=CC(=C2C(=C1)SC(=N2)SCCCCCC(=O)O)O | 0.118578 | [
"C1=CC(=C2C(=C1)SC(=N2)SCCCCCC(=O)O)O",
"C1CC(CC=C1)C=C2C(=O)N(C(=S)S2)CCC(=O)O",
"C1CSC2=CC=CC=C2C1NC(=O)CSCC(=O)O",
"C1=CSC2=C1SC(=C2)C(=O)NCCCCCC(=O)O",
"CC1C(=O)N(C(=S)S1)CC2=CC(=C(C=C2)OC)OC",
"C1C(C(=O)N(C1=O)CO)SCSCC2=CC=CC=C2",
"CC1=CC=C(O1)C=C2C(=O)N(C(=S)S2)CCCOC",
"CC1=C(SC(=C1OC2=CC=CC=C2)... | [
0.11857827752828598,
0.11477097868919373,
0.10940983891487122,
0.10552266985177994,
0.1054757833480835,
0.10533413290977478,
0.10385023802518845,
0.10366412997245789,
0.10125435888767242,
0.10050057619810104,
0.10039713978767395,
0.09969981014728546,
0.0993584468960762,
0.09889262914657593... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,606 | test | CCNc1nc(NCC)nc(Nc2cc(Cl)c(Cl)cc2)n1 | [M+H]+ | null | null | 327.08863 | 20 | null | null | 1 | 78 | 0.099849 | CCNc1nc(NCC)nc(Nc2cc(Cl)c(Cl)cc2)n1 | 0.099849 | [
"CCNc1nc(NCC)nc(Nc2cc(Cl)c(Cl)cc2)n1",
"CC(C)CNC1=CC(=C(C=C1NN=C(C#N)C(=N)N)Cl)Cl",
"C1CC2=C(C1C3=CC(=CC(=C3)C(=N)N)C(=N)N)[N+]2=[N-].Cl.Cl",
"C1=CC(=NN=C1NCCCCCNC2=NN=C(C=C2)Cl)Cl",
"C1CC(=NC2=C(NC(=N2)N)C(=N)N)C3=CC=CC=C31.Cl.Cl",
"CN1CCN(CC1)C2=NC3=CC(=C(C=C3N=C2NN)Cl)Cl",
"CN1N=C(N=N1)CN2CCN(CC2)C3=... | [
0.09984944760799408,
0.07546235620975494,
0.041405387222766876,
0.03585967421531677,
0.029804652556777,
0.024214889854192734,
0.021836329251527786,
0.020217858254909515,
0.019753292202949524,
0.019250862300395966,
0.017376448959112167,
0.016152294352650642,
0.014947943389415741,
0.01289048... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,607 | test | CCNc1nc(NCC)nc(Nc2cc(Cl)c(Cl)cc2)n1 | [M+H]+ | null | null | 327.08863 | 20 | null | null | 1 | 78 | 0.104184 | CCNc1nc(NCC)nc(Nc2cc(Cl)c(Cl)cc2)n1 | 0.104184 | [
"CCNc1nc(NCC)nc(Nc2cc(Cl)c(Cl)cc2)n1",
"C1CC2=C(C1C3=CC(=CC(=C3)C(=N)N)C(=N)N)[N+]2=[N-].Cl.Cl",
"CN1CCN(CC1)C2=NC3=CC(=C(C=C3N=C2NN)Cl)Cl",
"CC(C)CNC1=CC(=C(C=C1NN=C(C#N)C(=N)N)Cl)Cl",
"C1CC(=NC2=C(NC(=N2)N)C(=N)N)C3=CC=CC=C31.Cl.Cl",
"CN1N=C(N=N1)CN2CCN(CC2)C3=C(C=CC=C3Cl)Cl",
"CNC1=C(N=CN=C1Cl)N2CCC(... | [
0.10418357700109482,
0.06828462332487106,
0.04528748616576195,
0.04503569379448891,
0.04143562912940979,
0.03535401076078415,
0.03110337071120739,
0.028241518884897232,
0.02735886164009571,
0.024745680391788483,
0.02050008252263069,
0.020190197974443436,
0.020124463364481926,
0.01834180951... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,608 | test | CCNc1nc(NCC)nc(Nc2cc(Cl)c(Cl)cc2)n1 | [M+H]+ | null | null | 327.08863 | 60 | null | null | 1 | 78 | 0.106768 | CCNc1nc(NCC)nc(Nc2cc(Cl)c(Cl)cc2)n1 | 0.106768 | [
"CCNc1nc(NCC)nc(Nc2cc(Cl)c(Cl)cc2)n1",
"CC(C)CNC1=CC(=C(C=C1NN=C(C#N)C(=N)N)Cl)Cl",
"C1CC2=C(C1C3=CC(=CC(=C3)C(=N)N)C(=N)N)[N+]2=[N-].Cl.Cl",
"C1=CC(=NN=C1NCCCCCNC2=NN=C(C=C2)Cl)Cl",
"CN1CCN(CC1)C2=NC3=CC(=C(C=C3N=C2NN)Cl)Cl",
"C1CC(=NC2=C(NC(=N2)N)C(=N)N)C3=CC=CC=C31.Cl.Cl",
"C1CCN(C1)N=NC2=CC(=C(C(=C2... | [
0.10676783323287964,
0.07507527619600296,
0.0485863983631134,
0.038556624203920364,
0.03618133068084717,
0.026758752763271332,
0.02546708472073078,
0.024161145091056824,
0.023233871906995773,
0.021631838753819466,
0.02126994915306568,
0.020461667329072952,
0.0188848078250885,
0.01490268856... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,609 | test | CCNc1nc(NCC)nc(Nc2cc(Cl)c(Cl)cc2)n1 | [M+H]+ | null | null | 327.08863 | 20 | null | null | 1 | 78 | 0.078832 | CCNc1nc(NCC)nc(Nc2cc(Cl)c(Cl)cc2)n1 | 0.078832 | [
"CCNc1nc(NCC)nc(Nc2cc(Cl)c(Cl)cc2)n1",
"C1CC(=NC2=C(NC(=N2)N)C(=N)N)C3=CC=CC=C31.Cl.Cl",
"C1CCC(C1)C2(C(=CNC(=N2)N)C3=CC(=NN=C3Cl)Cl)N",
"CN1N=C(N=N1)CN2CCN(CC2)C3=C(C=CC=C3Cl)Cl",
"C1C(NNN1)CC(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl",
"CN1C(=CN=N1)CN2CCN(CC2)C3=C(C=C(C=N3)Cl)Cl",
"CC1=C(C(=NN1C2=NC(=NC(=N2)Cl)N... | [
0.07883187383413315,
0.028610309585928917,
0.019566895440220833,
0.016642196103930473,
0.014525645412504673,
0.014489828608930111,
0.013649938628077507,
0.012840736657381058,
0.011150413192808628,
0.010514115914702415,
0.010306468233466148,
0.009318249300122261,
0.008437162265181541,
0.008... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,610 | test | CCNc1nc(NCC)nc(Nc2cc(Cl)c(Cl)cc2)n1 | [M+H]+ | null | null | 327.08863 | 45 | null | null | 1 | 78 | 0.10351 | CCNc1nc(NCC)nc(Nc2cc(Cl)c(Cl)cc2)n1 | 0.10351 | [
"CCNc1nc(NCC)nc(Nc2cc(Cl)c(Cl)cc2)n1",
"CC(C)CNC1=CC(=C(C=C1NN=C(C#N)C(=N)N)Cl)Cl",
"C1=CC(=NN=C1NCCCCCNC2=NN=C(C=C2)Cl)Cl",
"C1CCN(C1)N=NC2=CC(=C(C(=C2)Cl)NC3=NCCN3)Cl",
"C1CC2=C(C1C3=CC(=CC(=C3)C(=N)N)C(=N)N)[N+]2=[N-].Cl.Cl",
"CN1CCN(CC1)C2=NC3=CC(=C(C=C3N=C2NN)Cl)Cl",
"CCNCCNC1=NC(=NC(=N1)Cl)NC2=CC(... | [
0.10351033508777618,
0.05190281197428703,
0.028416497632861137,
0.0270458422601223,
0.02413163334131241,
0.02397403120994568,
0.018590865656733513,
0.016820229589939117,
0.01666073687374592,
0.01618289202451706,
0.015708858147263527,
0.013617468066513538,
0.011958520859479904,
0.0103921862... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,611 | test | CCNc1nc(NCC)nc(Nc2cc(Cl)c(Cl)cc2)n1 | [M+H]+ | null | null | 327.08863 | 60 | null | null | 1 | 78 | 0.10678 | CCNc1nc(NCC)nc(Nc2cc(Cl)c(Cl)cc2)n1 | 0.10678 | [
"CCNc1nc(NCC)nc(Nc2cc(Cl)c(Cl)cc2)n1",
"CC(C)CNC1=CC(=C(C=C1NN=C(C#N)C(=N)N)Cl)Cl",
"C1CC2=C(C1C3=CC(=CC(=C3)C(=N)N)C(=N)N)[N+]2=[N-].Cl.Cl",
"C1=CC(=NN=C1NCCCCCNC2=NN=C(C=C2)Cl)Cl",
"CN1CCN(CC1)C2=NC3=CC(=C(C=C3N=C2NN)Cl)Cl",
"C1CC(=NC2=C(NC(=N2)N)C(=N)N)C3=CC=CC=C31.Cl.Cl",
"C1CCN(C1)N=NC2=CC(=C(C(=C2... | [
0.1067802757024765,
0.07507699728012085,
0.04859885200858116,
0.038566239178180695,
0.03620187193155289,
0.026770837604999542,
0.025483936071395874,
0.024176863953471184,
0.02325342781841755,
0.02164682187139988,
0.02128736302256584,
0.020473964512348175,
0.01890433207154274,
0.01492002699... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,612 | test | CCNc1nc(NCC)nc(Nc2cc(Cl)c(Cl)cc2)n1 | [M+H]+ | null | null | 327.08863 | 20 | null | null | 1 | 78 | 0.078832 | CCNc1nc(NCC)nc(Nc2cc(Cl)c(Cl)cc2)n1 | 0.078832 | [
"CCNc1nc(NCC)nc(Nc2cc(Cl)c(Cl)cc2)n1",
"C1CC(=NC2=C(NC(=N2)N)C(=N)N)C3=CC=CC=C31.Cl.Cl",
"C1CCC(C1)C2(C(=CNC(=N2)N)C3=CC(=NN=C3Cl)Cl)N",
"CN1N=C(N=N1)CN2CCN(CC2)C3=C(C=CC=C3Cl)Cl",
"C1C(NNN1)CC(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl",
"CN1C(=CN=N1)CN2CCN(CC2)C3=C(C=C(C=N3)Cl)Cl",
"CC1=C(C(=NN1C2=NC(=NC(=N2)Cl)N... | [
0.07883187383413315,
0.028610309585928917,
0.019566895440220833,
0.016642196103930473,
0.014525645412504673,
0.014489828608930111,
0.013649938628077507,
0.012840736657381058,
0.011150413192808628,
0.010514115914702415,
0.010306468233466148,
0.009318249300122261,
0.008437162265181541,
0.008... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,613 | test | CCNc1nc(NCC)nc(Nc2cc(Cl)c(Cl)cc2)n1 | [M+H]+ | null | null | 327.08863 | 45 | null | null | 1 | 78 | 0.103467 | CCNc1nc(NCC)nc(Nc2cc(Cl)c(Cl)cc2)n1 | 0.103467 | [
"CCNc1nc(NCC)nc(Nc2cc(Cl)c(Cl)cc2)n1",
"CC(C)CNC1=CC(=C(C=C1NN=C(C#N)C(=N)N)Cl)Cl",
"C1=CC(=NN=C1NCCCCCNC2=NN=C(C=C2)Cl)Cl",
"C1CCN(C1)N=NC2=CC(=C(C(=C2)Cl)NC3=NCCN3)Cl",
"C1CC2=C(C1C3=CC(=CC(=C3)C(=N)N)C(=N)N)[N+]2=[N-].Cl.Cl",
"CN1CCN(CC1)C2=NC3=CC(=C(C=C3N=C2NN)Cl)Cl",
"CCNCCNC1=NC(=NC(=N1)Cl)NC2=CC(... | [
0.10346730798482895,
0.05189591273665428,
0.028437552973628044,
0.027052635326981544,
0.02397417090833187,
0.023877516388893127,
0.018613021820783615,
0.01676293835043907,
0.01658853143453598,
0.016156578436493874,
0.015627041459083557,
0.013597993180155754,
0.0119045190513134,
0.010308088... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,614 | test | O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cc(Cl)cnc1 | [M-H]- | null | null | 335.0892 | 20 | null | null | 18 | 96 | 0.071204 | CNCC(=O)N1CCN(CC1)C2=C(C=C(C=N2)C(F)(F)F)Cl | 0.083825 | [
"CNCC(=O)N1CCN(CC1)C2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1CN(CCN1)C(CNC(=O)C2=C(C=NC=C2)Cl)C(F)(F)F",
"C1CNC(=NC1)NCCCOC2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1CN(CCC1C(=O)NN)CC2=C(C=C(C=N2)C(F)(F)F)Cl",
"CNC(=O)CN1CCN(CC1)C2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1CN(CC1N)C(=O)CCNC2=C(C=C(C=N2)C(F)(F)F)Cl",
"CNC(=O)N1CCCN(CC1)C2=C(... | [
0.0838252604007721,
0.08317218720912933,
0.08212520182132721,
0.08102525770664215,
0.0799938440322876,
0.07947982847690582,
0.07736700028181076,
0.07722637057304382,
0.07702675461769104,
0.07643839716911316,
0.076046422123909,
0.07597731798887253,
0.0729902982711792,
0.07288139313459396,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,615 | test | O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cc(Cl)cnc1 | [M-H]- | null | null | 335.0892 | 20 | null | null | 14 | 96 | 0.067666 | C1CN(CCN1)C(CNC(=O)C2=C(C=NC=C2)Cl)C(F)(F)F | 0.080997 | [
"C1CN(CCN1)C(CNC(=O)C2=C(C=NC=C2)Cl)C(F)(F)F",
"CNCC(=O)N1CCN(CC1)C2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1CNC(=NC1)NCCCOC2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1CN(CCN1)C(CNC(=O)C2=NC=C(C=C2)Cl)C(F)(F)F",
"C1CN(CCC1C(=O)NN)CC2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1CN(CC1N)C(=O)CCNC2=C(C=C(C=N2)C(F)(F)F)Cl",
"CNC(=O)CN1CCN(CC1)C2=C(... | [
0.08099669218063354,
0.07750426232814789,
0.07702168822288513,
0.07509168982505798,
0.07449071854352951,
0.07401204109191895,
0.07277370989322662,
0.07194046676158905,
0.07112473249435425,
0.0706542581319809,
0.06959975510835648,
0.06951403617858887,
0.06808425486087799,
0.0676658824086189... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,616 | test | O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cc(Cl)cnc1 | [M-H]- | null | null | 335.0892 | 60 | null | null | 13 | 96 | 0.068883 | C1CN(CCN1)C(CNC(=O)C2=C(C=NC=C2)Cl)C(F)(F)F | 0.078433 | [
"C1CN(CCN1)C(CNC(=O)C2=C(C=NC=C2)Cl)C(F)(F)F",
"CNCC(=O)N1CCN(CC1)C2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1CNC(=NC1)NCCCOC2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1CN(CCC1C(=O)NN)CC2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1CN(CC1N)C(=O)CCNC2=C(C=C(C=N2)C(F)(F)F)Cl",
"CNC(=O)CN1CCN(CC1)C2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1CN(CCN1)C(CNC(=O)C2=N... | [
0.07843276113271713,
0.07730767875909805,
0.07664637267589569,
0.07458950579166412,
0.07379455864429474,
0.07324352860450745,
0.07260823994874954,
0.07142986357212067,
0.07050274312496185,
0.07043683528900146,
0.06949596107006073,
0.06914213299751282,
0.06888280808925629,
0.067477300763130... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,617 | test | O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cc(Cl)cnc1 | [M-H]- | null | null | 335.0892 | 30 | null | null | 9 | 96 | 0.059859 | C1CN(CCN1)C(CNC(=O)C2=C(C=NC=C2)Cl)C(F)(F)F | 0.07283 | [
"C1CN(CCN1)C(CNC(=O)C2=C(C=NC=C2)Cl)C(F)(F)F",
"C1CN(CCN1)C(CNC(=O)C2=NC=C(C=C2)Cl)C(F)(F)F",
"C1CNC(=NC1)NCCCOC2=C(C=C(C=N2)C(F)(F)F)Cl",
"CNCC(=O)N1CCN(CC1)C2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1CN(CC1N)C(=O)CCNC2=C(C=C(C=N2)C(F)(F)F)Cl",
"CC1=NC(=CC(=N1)Cl)NCC2CCN(CC2)C(=O)C(F)(F)F",
"C1CN(CCC1C(=O)NN)CC2=C(... | [
0.07283008098602295,
0.06720342487096786,
0.0657922774553299,
0.06397193670272827,
0.062172167003154755,
0.061777740716934204,
0.06142335385084152,
0.06057649105787277,
0.05985947698354721,
0.0595770925283432,
0.05902513116598129,
0.05880536139011383,
0.058568909764289856,
0.05783775076270... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,618 | test | O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cc(Cl)cnc1 | [M-H]- | null | null | 335.0892 | 20 | null | null | 19 | 96 | 0.062782 | C1CN(CCN1)C(CNC(=O)C2=C(C=NC=C2)Cl)C(F)(F)F | 0.078727 | [
"C1CN(CCN1)C(CNC(=O)C2=C(C=NC=C2)Cl)C(F)(F)F",
"CNCC(=O)N1CCN(CC1)C2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1CN(CCN1)C(CNC(=O)C2=NC=C(C=C2)Cl)C(F)(F)F",
"C1CNC(=NC1)NCCCOC2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1CN(CCC1C(=O)NN)CC2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1CN(CC1N)C(=O)CCNC2=C(C=C(C=N2)C(F)(F)F)Cl",
"CNC(=O)CN1CCN(CC1)C2=C(... | [
0.07872730493545532,
0.07346590608358383,
0.0730513334274292,
0.07296957820653915,
0.07040941715240479,
0.07040002942085266,
0.06870582699775696,
0.06839948892593384,
0.06825581192970276,
0.06656104326248169,
0.06649968773126602,
0.06583711504936218,
0.06566785275936127,
0.0641598328948021... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,619 | test | O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cc(Cl)cnc1 | [M-H]- | null | null | 335.0892 | 60 | null | null | 17 | 96 | 0.065344 | C1CN(CCN1)C(CNC(=O)C2=C(C=NC=C2)Cl)C(F)(F)F | 0.07762 | [
"C1CN(CCN1)C(CNC(=O)C2=C(C=NC=C2)Cl)C(F)(F)F",
"CNCC(=O)N1CCN(CC1)C2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1CNC(=NC1)NCCCOC2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1CN(CCC1C(=O)NN)CC2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1CN(CC1N)C(=O)CCNC2=C(C=C(C=N2)C(F)(F)F)Cl",
"CNC(=O)CN1CCN(CC1)C2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1CN(CCN1)C(CNC(=O)C2=N... | [
0.07761959731578827,
0.07675724476575851,
0.07552848756313324,
0.0742078647017479,
0.07333048433065414,
0.07326386123895645,
0.07212764769792557,
0.0709010511636734,
0.07073689997196198,
0.06996242702007294,
0.0696379691362381,
0.06885134428739548,
0.06638577580451965,
0.06629419326782227,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,620 | test | O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cc(Cl)cnc1 | [M-H]- | null | null | 335.0892 | 30 | null | null | 1 | 96 | 0.029812 | O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cc(Cl)cnc1 | 0.029812 | [
"O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cc(Cl)cnc1",
"CC(C)(C)NC(=O)NC(=NC1=CC(=C(C=C1)C(F)(F)F)Cl)N",
"CC(C)(C)NC(=O)NC(=NC1=C(C=C(C=C1)C(F)(F)F)Cl)N",
"C=CCNC(=NCCCOC1=C(C=C(C=N1)C(F)(F)F)Cl)N",
"CC(C)(C)NC(=O)NC(=NC1=C(C=C(C=C1)Cl)C(F)(F)F)N",
"CC(C)(C)NC(=O)NC(=NC1=C(C=CC=C1Cl)C(F)(F)F)N",
"CC1CCC(CC1C(=O)NNC2... | [
0.029812181368470192,
0.014915387146174908,
0.01219429261982441,
0.011217884719371796,
0.008078375831246376,
0.0069052428007125854,
0.006849438417702913,
0.005602268502116203,
0.004728545434772968,
0.002404634840786457,
0.002211362589150667,
0.0017033619806170464,
0.001209283247590065,
0.0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,621 | test | O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cc(Cl)cnc1 | [M-H]- | null | null | 335.0892 | 20 | null | null | 20 | 96 | 0.062422 | C1CN(CCN1)C(CNC(=O)C2=C(C=NC=C2)Cl)C(F)(F)F | 0.078273 | [
"C1CN(CCN1)C(CNC(=O)C2=C(C=NC=C2)Cl)C(F)(F)F",
"C1CN(CCN1)C(CNC(=O)C2=NC=C(C=C2)Cl)C(F)(F)F",
"CNCC(=O)N1CCN(CC1)C2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1CNC(=NC1)NCCCOC2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1CN(CC1N)C(=O)CCNC2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1CN(CCC1C(=O)NN)CC2=C(C=C(C=N2)C(F)(F)F)Cl",
"CNC(=O)CN1CCN(CC1)C2=C(... | [
0.07827308028936386,
0.07256558537483215,
0.07233778387308121,
0.07223677635192871,
0.06940819323062897,
0.0693684071302414,
0.06755074858665466,
0.0675455629825592,
0.06727084517478943,
0.06618121266365051,
0.065507672727108,
0.0646706074476242,
0.06453832238912582,
0.06341887265443802,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,622 | test | O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cc(Cl)cnc1 | [M+Cl]- | null | null | 371.06587 | 20 | null | null | 27 | 96 | 0.067801 | CNC(=O)CN1CCN(CC1)C2=C(C=C(C=N2)C(F)(F)F)Cl | 0.101954 | [
"CNC(=O)CN1CCN(CC1)C2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1CN(CCC1C(=O)NN)CC2=C(C=C(C=N2)C(F)(F)F)Cl",
"CNCC(=O)N1CCN(CC1)C2=C(C=C(C=N2)C(F)(F)F)Cl",
"CN(CC(=O)N1CCNCC1)C2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1CN(CCC1CC(=O)NN)C2=C(C=C(C=N2)C(F)(F)F)Cl",
"CC(C(=O)N1CCN(CC1)C2=C(C=C(C=N2)C(F)(F)F)Cl)N",
"C1CN(CC1N)C(=O)CCNC... | [
0.10195447504520416,
0.09880368411540985,
0.09847526997327805,
0.09648237377405167,
0.0947771668434143,
0.09451232850551605,
0.09210734069347382,
0.08871961385011673,
0.08842059224843979,
0.08831916749477386,
0.08826194703578949,
0.08812254667282104,
0.08664330840110779,
0.0861030891537666... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,623 | test | O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cc(Cl)cnc1 | [M+Cl]- | null | null | 371.06587 | 20 | null | null | 45 | 96 | 0.061707 | CNC(=O)CN1CCN(CC1)C2=C(C=C(C=N2)C(F)(F)F)Cl | 0.125246 | [
"CNC(=O)CN1CCN(CC1)C2=C(C=C(C=N2)C(F)(F)F)Cl",
"CNCC(=O)N1CCN(CC1)C2=C(C=C(C=N2)C(F)(F)F)Cl",
"CN(C)C(=O)N1CCN(CC1)C2=C(C=C(C=N2)C(F)(F)F)Cl",
"CC(C(=O)N1CCN(CC1)C2=C(C=C(C=N2)C(F)(F)F)Cl)N",
"C1CN(CCC1C(=O)NN)CC2=C(C=C(C=N2)C(F)(F)F)Cl",
"CN(CC(=O)N1CCNCC1)C2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1CN(CCC1CC(=O)NN... | [
0.12524567544460297,
0.1224713996052742,
0.1219790130853653,
0.12131607532501221,
0.11940840631723404,
0.1189495176076889,
0.11822207272052765,
0.1170063242316246,
0.11569833010435104,
0.11416835337877274,
0.11325643956661224,
0.11086921393871307,
0.11061345040798187,
0.1091986894607544,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,624 | test | O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cc(Cl)cnc1 | [M+Cl]- | null | null | 371.06587 | 60 | null | null | 29 | 96 | 0.072538 | CNCC(=O)N1CCN(CC1)C2=C(C=C(C=N2)C(F)(F)F)Cl | 0.105006 | [
"CNCC(=O)N1CCN(CC1)C2=C(C=C(C=N2)C(F)(F)F)Cl",
"CNC(=O)CN1CCN(CC1)C2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1CN(CCC1C(=O)NN)CC2=C(C=C(C=N2)C(F)(F)F)Cl",
"CC(C(=O)N1CCN(CC1)C2=C(C=C(C=N2)C(F)(F)F)Cl)N",
"C1CN(CCC1CC(=O)NN)C2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1CN(CC1N)C(=O)CCNC2=C(C=C(C=N2)C(F)(F)F)Cl",
"CN(CC(=O)N1CCNCC1)C... | [
0.10500586777925491,
0.10451153665781021,
0.10220402479171753,
0.09946858137845993,
0.09792954474687576,
0.09629956632852554,
0.0958225354552269,
0.09563097357749939,
0.0931902527809143,
0.0918596163392067,
0.09067260473966599,
0.09064482897520065,
0.08978177607059479,
0.08967411518096924,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,625 | test | O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cc(Cl)cnc1 | [M+Cl]- | null | null | 371.06587 | 20 | null | null | 70 | 96 | 0.03768 | CN(C)C(=O)N1CCN(CC1)C2=C(C=C(C=N2)C(F)(F)F)Cl | 0.114439 | [
"CN(C)C(=O)N1CCN(CC1)C2=C(C=C(C=N2)C(F)(F)F)Cl",
"CCNC(=O)N1CCN(CC1)C2=C(C=C(C=N2)C(F)(F)F)Cl",
"CNC(=O)CN1CCN(CC1)C2=C(C=C(C=N2)C(F)(F)F)Cl",
"CN(CC(=O)N1CCNCC1)C2=C(C=C(C=N2)C(F)(F)F)Cl",
"CC(C(=O)N1CCN(CC1)C2=C(C=C(C=N2)C(F)(F)F)Cl)N",
"CN1CCN(CC1)NC(=O)CC2=C(C=C(C=N2)C(F)(F)F)Cl",
"CNCC(=O)N1CCN(CC1... | [
0.11443851888179779,
0.11156295239925385,
0.10744592547416687,
0.10667739063501358,
0.10509619861841202,
0.10439735651016235,
0.10385628789663315,
0.10319618135690689,
0.10176629573106766,
0.10149899870157242,
0.10084941983222961,
0.1004614382982254,
0.09999285638332367,
0.0999084413051605... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,626 | test | O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cc(Cl)cnc1 | [M+Cl]- | null | null | 371.06587 | 60 | null | null | 29 | 96 | 0.071704 | CNCC(=O)N1CCN(CC1)C2=C(C=C(C=N2)C(F)(F)F)Cl | 0.102692 | [
"CNCC(=O)N1CCN(CC1)C2=C(C=C(C=N2)C(F)(F)F)Cl",
"CNC(=O)CN1CCN(CC1)C2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1CN(CCC1C(=O)NN)CC2=C(C=C(C=N2)C(F)(F)F)Cl",
"CC(C(=O)N1CCN(CC1)C2=C(C=C(C=N2)C(F)(F)F)Cl)N",
"C1CN(CCC1CC(=O)NN)C2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1CN(CC1N)C(=O)CCNC2=C(C=C(C=N2)C(F)(F)F)Cl",
"CN(CC(=O)N1CCNCC1)C... | [
0.10269176214933395,
0.10212557762861252,
0.10006172209978104,
0.0970187783241272,
0.0956864207983017,
0.0944163128733635,
0.09348101168870926,
0.0932173877954483,
0.09151460975408554,
0.08980810642242432,
0.08851824700832367,
0.08797329664230347,
0.08768530189990997,
0.08755462616682053,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,627 | test | O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cc(Cl)cnc1 | [M+FA]- | null | null | 381.09468 | 20 | null | null | 38 | 96 | 0.060516 | CNCC(=O)N1CCN(CC1)C2=C(C=C(C=N2)C(F)(F)F)Cl | 0.09242 | [
"CNCC(=O)N1CCN(CC1)C2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1CN(CCC1C(=O)NN)CC2=C(C=C(C=N2)C(F)(F)F)Cl",
"CNC(=O)CN1CCN(CC1)C2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1CN(CC1N)C(=O)CCNC2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1CCN(C1)C(=O)NCCNC2=C(C=C(C=N2)C(F)(F)F)Cl",
"CC(C(=O)N1CCN(CC1)C2=C(C=C(C=N2)C(F)(F)F)Cl)N",
"C1CN(CCC1CC(=O)NN)C... | [
0.09241966903209686,
0.09061063826084137,
0.09053920954465866,
0.08984386920928955,
0.08801937103271484,
0.08773458749055862,
0.08726708590984344,
0.08691781759262085,
0.08662465959787369,
0.08610588312149048,
0.08535459637641907,
0.08529944717884064,
0.0847911387681961,
0.0834151953458786... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,628 | test | O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cc(Cl)cnc1 | [M+FA]- | null | null | 381.09468 | 20 | null | null | 39 | 96 | 0.057204 | CNCC(=O)N1CCN(CC1)C2=C(C=C(C=N2)C(F)(F)F)Cl | 0.088328 | [
"CNCC(=O)N1CCN(CC1)C2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1CN(CC1N)C(=O)CCNC2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1CN(CCC1C(=O)NN)CC2=C(C=C(C=N2)C(F)(F)F)Cl",
"CNC(=O)CN1CCN(CC1)C2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1CCN(C1)C(=O)NCCNC2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1CN(CCC1CC(=O)NN)C2=C(C=C(C=N2)C(F)(F)F)Cl",
"CN1CCN(CC1)NC(=O)CC2=... | [
0.08832778036594391,
0.08785282075405121,
0.08780130743980408,
0.08724109083414078,
0.08658718317747116,
0.0844208151102066,
0.08407413214445114,
0.08389830589294434,
0.08366623520851135,
0.0834566056728363,
0.08335950970649719,
0.08146421611309052,
0.08134329319000244,
0.08104658871889114... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,629 | test | O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cc(Cl)cnc1 | [M+FA]- | null | null | 381.09468 | 60 | null | null | 16 | 96 | 0.062774 | C1CN(CCN1)C(CNC(=O)C2=C(C=NC=C2)Cl)C(F)(F)F | 0.077823 | [
"C1CN(CCN1)C(CNC(=O)C2=C(C=NC=C2)Cl)C(F)(F)F",
"C1CNC(=NC1)NCCCOC2=C(C=C(C=N2)C(F)(F)F)Cl",
"CNCC(=O)N1CCN(CC1)C2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1CN(CCN1)C(CNC(=O)C2=NC=C(C=C2)Cl)C(F)(F)F",
"C1CN(CCC1C(=O)NN)CC2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1CN(CC1N)C(=O)CCNC2=C(C=C(C=N2)C(F)(F)F)Cl",
"CNC(=O)CN1CCN(CC1)C2=C(... | [
0.07782268524169922,
0.07293567806482315,
0.07259270548820496,
0.07226307690143585,
0.0698477178812027,
0.06948693841695786,
0.06831371784210205,
0.06803387403488159,
0.0670660063624382,
0.065884068608284,
0.06567978113889694,
0.06516781449317932,
0.06468155235052109,
0.06312169879674911,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,630 | test | O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cc(Cl)cnc1 | [M+FA]- | null | null | 381.09468 | 15 | null | null | 65 | 96 | 0.033549 | CCNC(=O)N1CCN(CC1)C2=C(C=C(C=N2)C(F)(F)F)Cl | 0.102252 | [
"CCNC(=O)N1CCN(CC1)C2=C(C=C(C=N2)C(F)(F)F)Cl",
"CN1CCN(CC1)NC(=O)CC2=C(C=C(C=N2)C(F)(F)F)Cl",
"CN(C)C(=O)N1CCN(CC1)C2=C(C=C(C=N2)C(F)(F)F)Cl",
"CNC(=O)CN1CCN(CC1)C2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1CN(CC1N)C(=O)CCNC2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1CN(CCC1C(=O)NN)CC2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1CN(CCC1CC(=O)NN)C... | [
0.10225217044353485,
0.0993509516119957,
0.09812004864215851,
0.09764409065246582,
0.09643286466598511,
0.09604630619287491,
0.09528402984142303,
0.09524787217378616,
0.09477973729372025,
0.0939810574054718,
0.0934702455997467,
0.09300102293491364,
0.09258139878511429,
0.0908694714307785,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,631 | test | O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cc(Cl)cnc1 | [M+FA]- | null | null | 381.09468 | 20 | null | null | 46 | 96 | 0.051965 | CNCC(=O)N1CCN(CC1)C2=C(C=C(C=N2)C(F)(F)F)Cl | 0.092989 | [
"CNCC(=O)N1CCN(CC1)C2=C(C=C(C=N2)C(F)(F)F)Cl",
"CNC(=O)CN1CCN(CC1)C2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1CN(CCC1C(=O)NN)CC2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1CN(CC1N)C(=O)CCNC2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1CCN(C1)C(=O)NCCNC2=C(C=C(C=N2)C(F)(F)F)Cl",
"CCNC(=O)N1CCN(CC1)C2=C(C=C(C=N2)C(F)(F)F)Cl",
"CN1CCN(CC1)NC(=O)CC2=... | [
0.09298937767744064,
0.09269572794437408,
0.092304527759552,
0.09224887192249298,
0.09056030213832855,
0.09046372771263123,
0.09004725515842438,
0.09001823514699936,
0.0895548015832901,
0.08821287006139755,
0.08664363622665405,
0.08655905723571777,
0.08588755130767822,
0.0854964405298233,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,632 | test | O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cc(Cl)cnc1 | [M+H]+ | null | null | 337.10375 | 20 | null | null | 55 | 96 | 0.076529 | C1CN(CCN1)C(CNC(=O)C2=C(C=NC=C2)Cl)C(F)(F)F | 0.116789 | [
"C1CN(CCN1)C(CNC(=O)C2=C(C=NC=C2)Cl)C(F)(F)F",
"C1CN(CCC1C(=O)NN)CC2=C(C=C(C=N2)C(F)(F)F)Cl",
"CNC(=O)CN1CCN(CC1)C2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1CNC(=NC1)NCCCOC2=C(C=C(C=N2)C(F)(F)F)Cl",
"CNCC(=O)N1CCN(CC1)C2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1CN(CCC1CC(=O)NN)C2=C(C=C(C=N2)C(F)(F)F)Cl",
"CC(C(=O)N1CCN(CC1)C2=C(... | [
0.1167890876531601,
0.11594600975513458,
0.11497215926647186,
0.11444612592458725,
0.11414285749197006,
0.1121065616607666,
0.11082753539085388,
0.11043819785118103,
0.1096637099981308,
0.10884203016757965,
0.10883055627346039,
0.1082882210612297,
0.10693742334842682,
0.10665132850408554,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,633 | test | O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cc(Cl)cnc1 | [M+H]+ | null | null | 337.10375 | 20 | null | null | 48 | 96 | 0.075565 | C1CN(CCN1)C(CNC(=O)C2=C(C=NC=C2)Cl)C(F)(F)F | 0.10946 | [
"C1CN(CCN1)C(CNC(=O)C2=C(C=NC=C2)Cl)C(F)(F)F",
"C1CNC(=NC1)NCCCOC2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1CN(CCN1)C(CNC(=O)C2=NC=C(C=C2)Cl)C(F)(F)F",
"CC1=NC(=CC(=N1)Cl)NCC2CCN(CC2)C(=O)C(F)(F)F",
"C1CN(CCC1C(=O)NN)CC2=C(C=C(C=N2)C(F)(F)F)Cl",
"CN1C(=C(C(=N1)C(F)(F)F)Cl)C(=O)N2C3CCC2CNCC3",
"CNCC(=O)N1CCN(CC1)C2=C... | [
0.10945986956357956,
0.10348434746265411,
0.10165359079837799,
0.10031594336032867,
0.09973768889904022,
0.09954468905925751,
0.0992349237203598,
0.09825528413057327,
0.09739488363265991,
0.09647142887115479,
0.09631314873695374,
0.09581023454666138,
0.09578113257884979,
0.0952410548925399... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,634 | test | O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cc(Cl)cnc1 | [M+H]+ | null | null | 337.10375 | 30 | null | null | 4 | 96 | 0.086006 | C1CN(CCN1)C(CNC(=O)C2=C(C=NC=C2)Cl)C(F)(F)F | 0.088343 | [
"C1CN(CCN1)C(CNC(=O)C2=C(C=NC=C2)Cl)C(F)(F)F",
"C1CNC(=NC1)NCCCOC2=C(C=C(C=N2)C(F)(F)F)Cl",
"CNCC(=O)N1CCN(CC1)C2=C(C=C(C=N2)C(F)(F)F)Cl",
"O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cc(Cl)cnc1",
"CNC(=O)N1CCCN(CC1)C2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1CN(CCC1C(=O)NN)CC2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1CN(CC1N)C(=O)CCNC2=C(C=C(C... | [
0.08834260702133179,
0.08779585361480713,
0.08603092283010483,
0.08600632101297379,
0.08291500806808472,
0.08278690278530121,
0.0824446827173233,
0.08184270560741425,
0.08126282691955566,
0.08123476058244705,
0.08106604218482971,
0.08016768842935562,
0.07980850338935852,
0.0796748250722885... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,635 | test | O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cc(Cl)cnc1 | [M+H]+ | null | null | 337.10375 | 60 | null | null | 31 | 96 | 0.073753 | CNCC(=O)N1CCN(CC1)C2=C(C=C(C=N2)C(F)(F)F)Cl | 0.110524 | [
"CNCC(=O)N1CCN(CC1)C2=C(C=C(C=N2)C(F)(F)F)Cl",
"CNC(=O)CN1CCN(CC1)C2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1CN(CCC1C(=O)NN)CC2=C(C=C(C=N2)C(F)(F)F)Cl",
"CC(C(=O)N1CCN(CC1)C2=C(C=C(C=N2)C(F)(F)F)Cl)N",
"C1CN(CCC1CC(=O)NN)C2=C(C=C(C=N2)C(F)(F)F)Cl",
"CC(C(=O)N)N1CCN(CC1)C2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1CN(CC1N)C(=O)CC... | [
0.11052407324314117,
0.1089508980512619,
0.10724388808012009,
0.10545919835567474,
0.10363373160362244,
0.1031545102596283,
0.10242784768342972,
0.09981539100408554,
0.09916460514068604,
0.09862861037254333,
0.09812647849321365,
0.09762208163738251,
0.09737557172775269,
0.0963098406791687,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,636 | test | O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cc(Cl)cnc1 | [M+H]+ | null | null | 337.10375 | 15 | null | null | 47 | 96 | 0.069477 | CN1C(=C(C(=N1)C(F)(F)F)Cl)C(=O)N2C3CCC2CNCC3 | 0.102684 | [
"CN1C(=C(C(=N1)C(F)(F)F)Cl)C(=O)N2C3CCC2CNCC3",
"CC1=NC(=CC(=N1)Cl)NCC2CCN(CC2)C(=O)C(F)(F)F",
"C1CN(CCN1)C(CNC(=O)C2=C(C=NC=C2)Cl)C(F)(F)F",
"C1CN(CC1CNC(=O)NC2=CC(=CN=C2)Cl)CC(F)(F)F",
"C1CCC(C(C1)C(=O)NCC(F)(F)F)NC2=CC(=NN=C2)Cl",
"C1CN(CCC1NC(=O)C2=CN=CC(=N2)Cl)CCC(F)(F)F",
"CN1CCN(CC1)NC(=O)NC2=C(C... | [
0.10268410295248032,
0.10239656269550323,
0.10171371698379517,
0.09834413230419159,
0.09737032651901245,
0.09309203922748566,
0.09287603944540024,
0.0928398072719574,
0.09232386946678162,
0.09069293737411499,
0.09050027281045914,
0.08891130983829498,
0.08781860023736954,
0.0847504436969757... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,637 | test | O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cc(Cl)cnc1 | [M+H]+ | null | null | 337.10375 | 20 | null | null | 28 | 96 | 0.072587 | C1CN(CCN1)C(CNC(=O)C2=C(C=NC=C2)Cl)C(F)(F)F | 0.095021 | [
"C1CN(CCN1)C(CNC(=O)C2=C(C=NC=C2)Cl)C(F)(F)F",
"CC1=NC(=CC(=N1)Cl)NCC2CCN(CC2)C(=O)C(F)(F)F",
"C1CNC(=NC1)NCCCOC2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1CN(CC1CNC(=O)NC2=CC(=CN=C2)Cl)CC(F)(F)F",
"CN1C(=C(C(=N1)C(F)(F)F)Cl)C(=O)N2C3CCC2CNCC3",
"C1CN(CCN1)C(CNC(=O)C2=NC=C(C=C2)Cl)C(F)(F)F",
"C1CN(CCC1NC(=O)C2=CN=CC(... | [
0.09502050280570984,
0.09385461360216141,
0.08913590759038925,
0.08903972059488297,
0.08878137916326523,
0.08772441744804382,
0.08434419333934784,
0.08409649133682251,
0.08215665817260742,
0.08160687237977982,
0.08003267645835876,
0.07889256626367569,
0.07660382241010666,
0.076534628868103... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,638 | test | O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cc(Cl)cnc1 | [M+H]+ | null | null | 337.10375 | 60 | null | null | 31 | 96 | 0.073753 | CNCC(=O)N1CCN(CC1)C2=C(C=C(C=N2)C(F)(F)F)Cl | 0.110524 | [
"CNCC(=O)N1CCN(CC1)C2=C(C=C(C=N2)C(F)(F)F)Cl",
"CNC(=O)CN1CCN(CC1)C2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1CN(CCC1C(=O)NN)CC2=C(C=C(C=N2)C(F)(F)F)Cl",
"CC(C(=O)N1CCN(CC1)C2=C(C=C(C=N2)C(F)(F)F)Cl)N",
"C1CN(CCC1CC(=O)NN)C2=C(C=C(C=N2)C(F)(F)F)Cl",
"CC(C(=O)N)N1CCN(CC1)C2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1CN(CC1N)C(=O)CC... | [
0.11052419990301132,
0.10895103961229324,
0.10724399983882904,
0.1054593175649643,
0.10363384336233139,
0.10315465927124023,
0.10242795944213867,
0.09981556236743927,
0.09916478395462036,
0.09862875938415527,
0.09812664985656738,
0.09762222319841385,
0.09737574309110641,
0.0963099449872970... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,639 | test | O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cc(Cl)cnc1 | [M+H]+ | null | null | 337.10375 | 20 | null | null | 31 | 96 | 0.071314 | C1CN(CCN1)C(CNC(=O)C2=C(C=NC=C2)Cl)C(F)(F)F | 0.09464 | [
"C1CN(CCN1)C(CNC(=O)C2=C(C=NC=C2)Cl)C(F)(F)F",
"CC1=NC(=CC(=N1)Cl)NCC2CCN(CC2)C(=O)C(F)(F)F",
"CN1C(=C(C(=N1)C(F)(F)F)Cl)C(=O)N2C3CCC2CNCC3",
"C1CN(CC1CNC(=O)NC2=CC(=CN=C2)Cl)CC(F)(F)F",
"C1CNC(=NC1)NCCCOC2=C(C=C(C=N2)C(F)(F)F)Cl",
"C1CN(CCN1)C(CNC(=O)C2=NC=C(C=C2)Cl)C(F)(F)F",
"C1CCC(C(C1)C(=O)NCC(F)(F... | [
0.09463999420404434,
0.0936993956565857,
0.08887747675180435,
0.08864326775074005,
0.088625468313694,
0.08745329082012177,
0.08404926210641861,
0.08404099196195602,
0.08218825608491898,
0.08148130029439926,
0.07989244908094406,
0.0788755863904953,
0.0763382539153099,
0.07624495774507523,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,640 | test | COc1ccc(NS(=O)(=O)c2cn(C(C)C)cn2)cc1Cl | [M-H]- | null | null | 328.05281 | 20 | null | null | 586 | 1,281 | 0.02231 | C1=CC(=CC=C1C2=CC(=O)NN2)NS(=O)(=O)CCCCCl | 0.086832 | [
"C1=CC(=CC=C1C2=CC(=O)NN2)NS(=O)(=O)CCCCCl",
"C1=CC(=CC=C1NS(=O)(=O)CCCCCl)N2C=CNC2=O",
"CC1(C(=O)N(C(=O)N1)CC(=O)N(C)CC2=CC=C(S2)Cl)C",
"CS(=O)(=O)CCCNCC1=NC2=C(C=CC(=C2)Cl)C(=O)N1",
"CC(C)C1(C(=N)N(C(=O)N1)S(=O)(=O)C2=CC=CC=C2Cl)C",
"C1C(=O)N(C(=O)N1)CCCNC(=O)CCC2=CC=C(S2)Cl",
"CC(C)NC(=O)CN1C(=O)C(NC... | [
0.08683213591575623,
0.08602849394083023,
0.08494101464748383,
0.08269787579774857,
0.0789574384689331,
0.07416699826717377,
0.07367824018001556,
0.07337817549705505,
0.07261767983436584,
0.07113248109817505,
0.0709645003080368,
0.07025804370641708,
0.06965374946594238,
0.06958413124084473... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,641 | test | COc1ccc(NS(=O)(=O)c2cn(C(C)C)cn2)cc1Cl | [M-H]- | null | null | 328.05281 | 20 | null | null | 399 | 1,281 | 0.023329 | CC(C)NC(=O)CN1C(=O)C(NC1=O)(C)C2=CC=C(S2)Cl | 0.083807 | [
"CC(C)NC(=O)CN1C(=O)C(NC1=O)(C)C2=CC=C(S2)Cl",
"CS(=O)(=O)CCCNCC1=NC2=C(C=CC(=C2)Cl)C(=O)N1",
"CC1(C(=O)N(C(=O)N1)CC(=O)N(C)CC2=CC=C(S2)Cl)C",
"CC(C)C1(C(=N)N(C(=O)N1)S(=O)(=O)C2=CC=CC=C2Cl)C",
"CS(=O)(=O)N1CCC(CC1)N2C3=C(C=C(C=C3)Cl)NC2=O",
"CNCC1CN(CCO1)S(=O)(=O)C2=C(C=C(C=C2)C#N)Cl",
"CC(C)NC(=O)CS(=... | [
0.08380672335624695,
0.08338653296232224,
0.08006927371025085,
0.07859611511230469,
0.0771728903055191,
0.07627929747104645,
0.07456595450639725,
0.07268418371677399,
0.07170702517032623,
0.07063674926757812,
0.06875031441450119,
0.06727758795022964,
0.06669540703296661,
0.0666153430938720... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,642 | test | COc1ccc(NS(=O)(=O)c2cn(C(C)C)cn2)cc1Cl | [M-H]- | null | null | 328.05281 | 60 | null | null | 439 | 1,281 | 0.029167 | C1=CC(=CC=C1NS(=O)(=O)CCCCCl)N2C=CNC2=O | 0.093914 | [
"C1=CC(=CC=C1NS(=O)(=O)CCCCCl)N2C=CNC2=O",
"C1=CC(=CC=C1C2=CC(=O)NN2)NS(=O)(=O)CCCCCl",
"CC1(C(=O)N(C(=O)N1)CC(=O)N(C)CC2=CC=C(S2)Cl)C",
"CS(=O)(=O)CCCNCC1=NC2=C(C=CC(=C2)Cl)C(=O)N1",
"C1C(=O)N(C(=O)N1)CCCNC(=O)CCC2=CC=C(S2)Cl",
"CS(=O)(=O)CCNCCC1=NC(=NO1)C2=CC=C(C=C2)Cl",
"C1CCC(=O)N(CC1)CC(=O)NNC(=O)C... | [
0.09391351044178009,
0.08902265876531601,
0.0806858167052269,
0.08026254922151566,
0.07732127606868744,
0.07603836059570312,
0.07417459785938263,
0.07387277483940125,
0.07372824847698212,
0.07341745495796204,
0.07323167473077774,
0.06891009956598282,
0.06718306243419647,
0.0662358850240707... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,643 | test | COc1ccc(NS(=O)(=O)c2cn(C(C)C)cn2)cc1Cl | [M-H]- | null | null | 328.05281 | 30 | null | null | 388 | 1,281 | 0.030734 | CC(C)NC(=O)CN1C(=O)C(NC1=O)(C)C2=CC=C(S2)Cl | 0.092252 | [
"CC(C)NC(=O)CN1C(=O)C(NC1=O)(C)C2=CC=C(S2)Cl",
"CC(C)NC(=O)CS(=O)(=O)CC1=CN2C=C(C=CC2=N1)Cl",
"CS(=O)(=O)CCCNCC1=NC2=C(C=CC(=C2)Cl)C(=O)N1",
"CCN(CC)S(=O)(=O)C1=C(NC2=C1C=C(C=C2)Cl)C(=O)N",
"CS(=O)(=O)N1CCC(CC1)N2C3=C(C=C(C=C3)Cl)NC2=O",
"CNCC1CN(CCO1)S(=O)(=O)C2=C(C=C(C=C2)C#N)Cl",
"CC(C)C1(C(=N)N(C(=O... | [
0.0922522246837616,
0.08855673670768738,
0.08814090490341187,
0.08262886106967926,
0.08257582038640976,
0.08054050803184509,
0.07795251160860062,
0.07603719830513,
0.07552470266819,
0.07531802356243134,
0.07505692541599274,
0.07495220750570297,
0.07380048930644989,
0.07317638397216797,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,644 | test | COc1ccc(NS(=O)(=O)c2cn(C(C)C)cn2)cc1Cl | [M-H]- | null | null | 328.05281 | 20 | null | null | 390 | 1,281 | 0.012439 | CC(C)NC(=O)CN1C(=O)C(NC1=O)(C)C2=CC=C(S2)Cl | 0.074153 | [
"CC(C)NC(=O)CN1C(=O)C(NC1=O)(C)C2=CC=C(S2)Cl",
"CS(=O)(=O)N1CCC(CC1)N2C3=C(C=C(C=C3)Cl)NC2=O",
"CNCC1CN(CCO1)S(=O)(=O)C2=C(C=C(C=C2)C#N)Cl",
"CCN(CC)S(=O)(=O)C1=C(NC2=C1C=C(C=C2)Cl)C(=O)N",
"CC(C)C1(C(=N)N(C(=O)N1)S(=O)(=O)C2=CC=CC=C2Cl)C",
"CC(C)NC(=O)CS(=O)(=O)CC1=CN2C=C(C=CC2=N1)Cl",
"C1CNCCC1CN2C(=O... | [
0.0741533413529396,
0.07259783893823624,
0.06513737887144089,
0.06453289091587067,
0.06441641598939896,
0.0635591670870781,
0.0634932890534401,
0.06331619620323181,
0.062406718730926514,
0.06042969226837158,
0.05700049176812172,
0.05613366514444351,
0.05530637875199318,
0.05496145784854889... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,645 | test | COc1ccc(NS(=O)(=O)c2cn(C(C)C)cn2)cc1Cl | [M+H]+ | null | null | 330.06737 | 20 | null | null | 337 | 1,281 | 0.062504 | CS(=O)(=O)CCNCCC1=NC(=NO1)C2=CC=C(C=C2)Cl | 0.123672 | [
"CS(=O)(=O)CCNCCC1=NC(=NO1)C2=CC=C(C=C2)Cl",
"CS(=O)(=O)CCCNCC1=NC2=C(C=CC(=C2)Cl)C(=O)N1",
"C1=CC(=CC=C1NS(=O)(=O)CCCCCl)N2C=CNC2=O",
"C1=CC(=CC=C1C2=CC(=O)NN2)NS(=O)(=O)CCCCCl",
"CC1(C(=O)N(C(=O)N1)CC(=O)N(C)CC2=CC=C(S2)Cl)C",
"CC(C)NC(=O)CS(=O)(=O)CC1=CN2C=C(C=CC2=N1)Cl",
"COC(=O)C1CCN(CC1)C(=O)C2=NC... | [
0.12367206811904907,
0.12025706470012665,
0.11607486009597778,
0.1122911274433136,
0.1067255437374115,
0.10471776872873306,
0.10433201491832733,
0.10414062440395355,
0.10392287373542786,
0.10321731120347977,
0.10168446600437164,
0.10142561048269272,
0.1007586121559143,
0.10015587508678436,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,646 | test | COc1ccc(NS(=O)(=O)c2cn(C(C)C)cn2)cc1Cl | [M+H]+ | null | null | 330.06737 | 20 | null | null | 226 | 1,281 | 0.05159 | CS(=O)(=O)CCCNCC1=NC2=C(C=CC(=C2)Cl)C(=O)N1 | 0.100388 | [
"CS(=O)(=O)CCCNCC1=NC2=C(C=CC(=C2)Cl)C(=O)N1",
"CS(=O)(=O)CCNCCC1=NC(=NO1)C2=CC=C(C=C2)Cl",
"C1=CC(=CC=C1NS(=O)(=O)CCCCCl)N2C=CNC2=O",
"C1=CC(=CC=C1C2=CC(=O)NN2)NS(=O)(=O)CCCCCl",
"CC1(C(=O)N(C(=O)N1)CC(=O)N(C)CC2=CC=C(S2)Cl)C",
"C1C(=O)N(C(=O)N1)CCCNC(=O)CCC2=CC=C(S2)Cl",
"COC(=O)C1CCN(CC1)C(=O)C2=NC(=... | [
0.10038763284683228,
0.09976683557033539,
0.09705968201160431,
0.09606190025806427,
0.09522581100463867,
0.0881585106253624,
0.0880889743566513,
0.08765068650245667,
0.08723819255828857,
0.08709020912647247,
0.08494793623685837,
0.0848936140537262,
0.08342917263507843,
0.08336813747882843,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
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