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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
505,847 | test | CNS(=O)(=O)CCn1cc(-c2c(Cl)cc(OC)cc2)nn1 | [M+H]+ | null | null | 331.06261 | 30 | null | null | 1 | 413 | 0.119793 | CNS(=O)(=O)CCn1cc(-c2c(Cl)cc(OC)cc2)nn1 | 0.119793 | [
"CNS(=O)(=O)CCn1cc(-c2c(Cl)cc(OC)cc2)nn1",
"CC1COCCN1C2=CC(=NC3=C2N=CN3S(=O)(=O)C)Cl",
"CC(C)(C)N1C(=C(C=N1)C#N)N2CC(CC2=O)S(=O)(=O)Cl",
"C1CCN(C1)S(=O)(=O)C2=CC(=C(C=C2)Cl)C(=O)N=C(N)N",
"C1CNCCC1NC2=NC3=CC(=C(C=C3O2)S(=O)(=O)N)Cl",
"CN(C)C(=O)CN(C)S(=O)(=O)C1=C(N=C2N1C=CC=C2)Cl",
"CNC1=C(C(=NC=N1)Cl)C... | [
0.11979325860738754,
0.10298963636159897,
0.09976230561733246,
0.09848850965499878,
0.095404714345932,
0.09415312856435776,
0.09276646375656128,
0.09199479967355728,
0.08997116982936859,
0.08979758620262146,
0.0894952267408371,
0.08827748894691467,
0.08812607079744339,
0.08653202652931213,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,848 | test | CNS(=O)(=O)CCn1cc(-c2c(Cl)cc(OC)cc2)nn1 | [M+H]+ | null | null | 331.06261 | 20 | null | null | 1 | 413 | 0.129547 | CNS(=O)(=O)CCn1cc(-c2c(Cl)cc(OC)cc2)nn1 | 0.129547 | [
"CNS(=O)(=O)CCn1cc(-c2c(Cl)cc(OC)cc2)nn1",
"CC(C)(C)N1C(=C(C=N1)C#N)N2CC(CC2=O)S(=O)(=O)Cl",
"CC1COCCN1C2=CC(=NC3=C2N=CN3S(=O)(=O)C)Cl",
"C1CNCCC1NC2=NC3=CC(=C(C=C3O2)S(=O)(=O)N)Cl",
"C1CCN(C1)S(=O)(=O)C2=CC(=C(C=C2)Cl)C(=O)N=C(N)N",
"CS(=O)(=O)N1CCN(CC1)C2=CC(=CC3=C2ON=C3N)Cl",
"CN(C)C(=O)CN(C)S(=O)(=O... | [
0.12954741716384888,
0.09138773381710052,
0.09062232077121735,
0.08590222895145416,
0.08475201576948166,
0.0836978405714035,
0.08025401085615158,
0.07900772988796234,
0.0774320662021637,
0.0770753026008606,
0.07558516412973404,
0.07324856519699097,
0.06837228685617447,
0.06771381199359894,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,849 | test | CCC(C)(CNS(=O)(=O)c1c(F)cc(F)cc1)C(=O)O | [M-H]- | null | null | 306.06171 | 20 | null | null | 100 | 593 | 0.07049 | CNCC1=CC(=C(C(=C1)F)OC2CS(=O)(=O)CC2O)F | 0.115765 | [
"CNCC1=CC(=C(C(=C1)F)OC2CS(=O)(=O)CC2O)F",
"C1COC2=C1C=C(C=C2)S(=O)(=O)N(CCO)CC(F)F",
"CC1COCCN1S(=O)(=O)C2=CC(=CC(=C2F)F)CO",
"CC1COCCN1S(=O)(=O)C2=C(C(=C(C=C2)F)CO)F",
"C1COC(CN1)COC2=CC=CC=C2S(=O)(=O)C(F)F",
"C1CC2=C(C=CC(=C2)S(=O)(=O)NCC(CO)(F)F)OC1",
"CC(C)N(CC1=C2C(=CC=C1)OC(O2)(F)F)S(=O)(=O)C",
... | [
0.11576511710882187,
0.11113157868385315,
0.1066884994506836,
0.10575912892818451,
0.10171132534742355,
0.10070866346359253,
0.1004292443394661,
0.09826725721359253,
0.0982172042131424,
0.09800589084625244,
0.09737101197242737,
0.09434403479099274,
0.0938986986875534,
0.09343269467353821,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,850 | test | CCC(C)(CNS(=O)(=O)c1c(F)cc(F)cc1)C(=O)O | [M-H]- | null | null | 306.06171 | 20 | null | null | 100 | 593 | 0.064293 | CNCC1=CC(=C(C(=C1)F)OC2CS(=O)(=O)CC2O)F | 0.110415 | [
"CNCC1=CC(=C(C(=C1)F)OC2CS(=O)(=O)CC2O)F",
"C1COC2=C1C=C(C=C2)S(=O)(=O)N(CCO)CC(F)F",
"C1COC(CN1)COC2=CC=CC=C2S(=O)(=O)C(F)F",
"CC(C)N(CC1=C2C(=CC=C1)OC(O2)(F)F)S(=O)(=O)C",
"CC1COCCN1S(=O)(=O)C2=CC(=CC(=C2F)F)CO",
"CC1COCCN1S(=O)(=O)C2=C(C(=C(C=C2)F)CO)F",
"C1CC2=C(C=CC(=C2)S(=O)(=O)NCC(CO)(F)F)OC1",
... | [
0.11041513085365295,
0.10459539294242859,
0.1001909002661705,
0.09944018721580505,
0.09886286407709122,
0.09669982641935349,
0.09630602598190308,
0.09609473496675491,
0.09483994543552399,
0.09428396821022034,
0.09363085776567459,
0.09088630974292755,
0.09061190485954285,
0.0905827358365058... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,851 | test | CCC(C)(CNS(=O)(=O)c1c(F)cc(F)cc1)C(=O)O | [M-H]- | null | null | 306.06171 | 60 | null | null | 86 | 593 | 0.075882 | CNCC1=CC(=C(C(=C1)F)OC2CS(=O)(=O)CC2O)F | 0.115412 | [
"CNCC1=CC(=C(C(=C1)F)OC2CS(=O)(=O)CC2O)F",
"C1COC2=C1C=C(C=C2)S(=O)(=O)N(CCO)CC(F)F",
"CC1COCCN1S(=O)(=O)C2=C(C(=C(C=C2)F)CO)F",
"CC1COCCN1S(=O)(=O)C2=CC(=CC(=C2F)F)CO",
"C1CC2=C(C=CC(=C2)S(=O)(=O)NCC(CO)(F)F)OC1",
"CC1CN(CCO1)S(=O)(=O)C2=C(C(=C(C=C2)F)CO)F",
"C1COC(CN1)COC2=CC=CC=C2S(=O)(=O)C(F)F",
"... | [
0.11541220545768738,
0.11286059021949768,
0.11036430299282074,
0.10930661857128143,
0.09987384080886841,
0.09750372171401978,
0.09717508405447006,
0.09688565880060196,
0.09632527083158493,
0.09587115049362183,
0.09515175968408585,
0.09493985772132874,
0.09466468542814255,
0.094402775168418... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,852 | test | CCC(C)(CNS(=O)(=O)c1c(F)cc(F)cc1)C(=O)O | [M-H]- | null | null | 306.06171 | 30 | null | null | 93 | 593 | 0.055172 | CNCC1=CC(=C(C(=C1)F)OC2CS(=O)(=O)CC2O)F | 0.099967 | [
"CNCC1=CC(=C(C(=C1)F)OC2CS(=O)(=O)CC2O)F",
"C1COC2=C1C=C(C=C2)S(=O)(=O)N(CCO)CC(F)F",
"C1COC(CN1)COC2=CC=CC=C2S(=O)(=O)C(F)F",
"CC(C)N(CC1=C2C(=CC=C1)OC(O2)(F)F)S(=O)(=O)C",
"CC1COCCN1S(=O)(=O)C2=CC(=CC(=C2F)F)CO",
"C1COC(CO1)CNC2=CC=CC=C2S(=O)(=O)C(F)F",
"C1CC2=C(C=CC(=C2)S(=O)(=O)NCC(CO)(F)F)OC1",
"... | [
0.09996674954891205,
0.09315535426139832,
0.09147759526968002,
0.0912732481956482,
0.08919219672679901,
0.08885136991739273,
0.08727583289146423,
0.08712680637836456,
0.08621683716773987,
0.08558046817779541,
0.08526313304901123,
0.08394020795822144,
0.08118914067745209,
0.0802208036184310... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,853 | test | CCC(C)(CNS(=O)(=O)c1c(F)cc(F)cc1)C(=O)O | [M-H]- | null | null | 306.06171 | 20 | null | null | 89 | 593 | 0.049846 | CNCC1=CC(=C(C(=C1)F)OC2CS(=O)(=O)CC2O)F | 0.093202 | [
"CNCC1=CC(=C(C(=C1)F)OC2CS(=O)(=O)CC2O)F",
"C1COC2=C1C=C(C=C2)S(=O)(=O)N(CCO)CC(F)F",
"C1COC(CN1)COC2=CC=CC=C2S(=O)(=O)C(F)F",
"CC(C)N(CC1=C2C(=CC=C1)OC(O2)(F)F)S(=O)(=O)C",
"C1COC(CO1)CNC2=CC=CC=C2S(=O)(=O)C(F)F",
"C1COC(CN1C(=O)C2=CC=C(O2)CSC(F)F)CO",
"C1CC2=C(C=CC(=C2)S(=O)(=O)NCC(CO)(F)F)OC1",
"CC... | [
0.09320172667503357,
0.08815351873636246,
0.08808888494968414,
0.08783815801143646,
0.08555445075035095,
0.08294679969549179,
0.0828532874584198,
0.08228130638599396,
0.08221674710512161,
0.08156432211399078,
0.08088146150112152,
0.07900583744049072,
0.07703599333763123,
0.0766033977270126... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,854 | test | CCC(C)(CNS(=O)(=O)c1c(F)cc(F)cc1)C(=O)O | [M-H]- | null | null | 306.06171 | 60 | null | null | 86 | 593 | 0.075701 | CNCC1=CC(=C(C(=C1)F)OC2CS(=O)(=O)CC2O)F | 0.115331 | [
"CNCC1=CC(=C(C(=C1)F)OC2CS(=O)(=O)CC2O)F",
"C1COC2=C1C=C(C=C2)S(=O)(=O)N(CCO)CC(F)F",
"CC1COCCN1S(=O)(=O)C2=C(C(=C(C=C2)F)CO)F",
"CC1COCCN1S(=O)(=O)C2=CC(=CC(=C2F)F)CO",
"C1CC2=C(C=CC(=C2)S(=O)(=O)NCC(CO)(F)F)OC1",
"CC1CN(CCO1)S(=O)(=O)C2=C(C(=C(C=C2)F)CO)F",
"C1COC(CN1)COC2=CC=CC=C2S(=O)(=O)C(F)F",
"... | [
0.11533080041408539,
0.11272919178009033,
0.11021780967712402,
0.10920029878616333,
0.0998038649559021,
0.09741192311048508,
0.09714342653751373,
0.09683936834335327,
0.09621161967515945,
0.09581159800291061,
0.09508782625198364,
0.09491370618343353,
0.09459443390369415,
0.0944053083658218... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,855 | test | CCC(C)(CNS(=O)(=O)c1c(F)cc(F)cc1)C(=O)O | [M-H]- | null | null | 306.06171 | 30 | null | null | 93 | 593 | 0.055177 | CNCC1=CC(=C(C(=C1)F)OC2CS(=O)(=O)CC2O)F | 0.099964 | [
"CNCC1=CC(=C(C(=C1)F)OC2CS(=O)(=O)CC2O)F",
"C1COC2=C1C=C(C=C2)S(=O)(=O)N(CCO)CC(F)F",
"C1COC(CN1)COC2=CC=CC=C2S(=O)(=O)C(F)F",
"CC(C)N(CC1=C2C(=CC=C1)OC(O2)(F)F)S(=O)(=O)C",
"CC1COCCN1S(=O)(=O)C2=CC(=CC(=C2F)F)CO",
"C1COC(CO1)CNC2=CC=CC=C2S(=O)(=O)C(F)F",
"C1CC2=C(C=CC(=C2)S(=O)(=O)NCC(CO)(F)F)OC1",
"... | [
0.09996403753757477,
0.09315502643585205,
0.09147369116544724,
0.09126825630664825,
0.08919043093919754,
0.08884754776954651,
0.08727321773767471,
0.0871238261461258,
0.08621671795845032,
0.08557789027690887,
0.08525868505239487,
0.08393736183643341,
0.08118531852960587,
0.0802180320024490... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,856 | test | CCC(C)(CNS(=O)(=O)c1c(F)cc(F)cc1)C(=O)O | [M-H]- | null | null | 306.06171 | 20 | null | null | 88 | 593 | 0.049863 | CNCC1=CC(=C(C(=C1)F)OC2CS(=O)(=O)CC2O)F | 0.09318 | [
"CNCC1=CC(=C(C(=C1)F)OC2CS(=O)(=O)CC2O)F",
"C1COC2=C1C=C(C=C2)S(=O)(=O)N(CCO)CC(F)F",
"C1COC(CN1)COC2=CC=CC=C2S(=O)(=O)C(F)F",
"CC(C)N(CC1=C2C(=CC=C1)OC(O2)(F)F)S(=O)(=O)C",
"C1COC(CO1)CNC2=CC=CC=C2S(=O)(=O)C(F)F",
"C1COC(CN1C(=O)C2=CC=C(O2)CSC(F)F)CO",
"C1CC2=C(C=CC(=C2)S(=O)(=O)NCC(CO)(F)F)OC1",
"CC... | [
0.09317998588085175,
0.08814738690853119,
0.08806709945201874,
0.08780612796545029,
0.08553414791822433,
0.08292834460735321,
0.08283782005310059,
0.08226663619279861,
0.08218835294246674,
0.08154762536287308,
0.0808655321598053,
0.0789986103773117,
0.07701436430215836,
0.07658583670854568... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,857 | test | Cc1c(S(=O)(=O)NC(=O)C(F)(F)C2CCOCC2)scc1 | [M-H]- | null | null | 338.03378 | 20 | null | null | 2 | 56 | 0.110303 | CS(=O)(=O)C1CCN(CC1)S(=O)(=O)C2=C(C=CC=C2F)F | 0.112077 | [
"CS(=O)(=O)C1CCN(CC1)S(=O)(=O)C2=C(C=CC=C2F)F",
"Cc1c(S(=O)(=O)NC(=O)C(F)(F)C2CCOCC2)scc1",
"C1CC(CS(=O)(=O)C1)NC2=CC=CC=C2S(=O)(=O)C(F)F",
"C1CS(=O)(=O)CC1CNC2=CC=CC=C2S(=O)(=O)C(F)F",
"C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)C(F)F",
"CC1=C(SC(=C1)S(=O)(=O)N2CCC(C(C2)(F)F)C(=O)O)C",
"C1CS(=O)(=O)CCC1N... | [
0.11207667738199234,
0.11030273139476776,
0.10887563973665237,
0.10784606635570526,
0.10626046359539032,
0.10561530292034149,
0.10525841265916824,
0.10374156385660172,
0.10326173901557922,
0.10272697359323502,
0.10229332000017166,
0.10113035887479782,
0.0987040251493454,
0.0984843075275421... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,858 | test | Cc1c(S(=O)(=O)NC(=O)C(F)(F)C2CCOCC2)scc1 | [M-H]- | null | null | 338.03378 | 20 | null | null | 5 | 56 | 0.105003 | C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)C(F)F | 0.114926 | [
"C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)C(F)F",
"CS(=O)(=O)C1CCN(CC1)S(=O)(=O)C2=C(C=CC=C2F)F",
"CN(CC1CC1)S(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)C(F)F",
"C1CC(CS(=O)(=O)C1)NC2=CC=CC=C2S(=O)(=O)C(F)F",
"Cc1c(S(=O)(=O)NC(=O)C(F)(F)C2CCOCC2)scc1",
"C1CS(=O)(=O)CCC1NC2=CC=CC=C2S(=O)(=O)C(F)F",
"C1CS(=O)(=O)CC1CN... | [
0.11492596566677094,
0.1099584698677063,
0.10822892934083939,
0.10524769127368927,
0.1050032302737236,
0.10258419066667557,
0.10236364603042603,
0.10166556388139725,
0.1006503626704216,
0.09894750267267227,
0.09840850532054901,
0.09806560724973679,
0.0950886681675911,
0.09429410099983215,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,859 | test | Cc1c(S(=O)(=O)NC(=O)C(F)(F)C2CCOCC2)scc1 | [M-H]- | null | null | 338.03378 | 60 | null | null | 1 | 56 | 0.118748 | Cc1c(S(=O)(=O)NC(=O)C(F)(F)C2CCOCC2)scc1 | 0.118748 | [
"Cc1c(S(=O)(=O)NC(=O)C(F)(F)C2CCOCC2)scc1",
"CS(=O)(=O)C1CCN(CC1)S(=O)(=O)C2=C(C=CC=C2F)F",
"CC1=C(SC(=C1)S(=O)(=O)N2CCC(C(C2)(F)F)C(=O)O)C",
"C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)C(F)F",
"C1CC(CS(=O)(=O)C1)NC2=CC=CC=C2S(=O)(=O)C(F)F",
"C1CS(=O)(=O)CC1CNC2=CC=CC=C2S(=O)(=O)C(F)F",
"CS(=O)(=O)C1CCN(C... | [
0.11874803900718689,
0.1128096953034401,
0.10606841742992401,
0.10329630970954895,
0.10282307118177414,
0.10203833132982254,
0.10175801068544388,
0.09928519278764725,
0.09880375862121582,
0.09870623797178268,
0.09748993068933487,
0.0974644348025322,
0.096708744764328,
0.09480278193950653,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,860 | test | Cc1c(S(=O)(=O)NC(=O)C(F)(F)C2CCOCC2)scc1 | [M-H]- | null | null | 338.03378 | 20 | null | null | 1 | 56 | 0.102345 | Cc1c(S(=O)(=O)NC(=O)C(F)(F)C2CCOCC2)scc1 | 0.102345 | [
"Cc1c(S(=O)(=O)NC(=O)C(F)(F)C2CCOCC2)scc1",
"C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)C(F)F",
"CS(=O)(=O)C1CCN(CC1)S(=O)(=O)C2=C(C=CC=C2F)F",
"CN(CC1CC1)S(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)C(F)F",
"CS(=O)(=O)C1CCN(CC1)S(=O)(=O)C2=C(C=C(C=C2)F)F",
"CC1=C(SC(=C1)S(=O)(=O)N2CCC(C(C2)(F)F)C(=O)O)C",
"C1CC(CS(=O)... | [
0.10234484821557999,
0.10011137276887894,
0.09665919840335846,
0.09395477175712585,
0.08347044885158539,
0.08256223797798157,
0.08168091624975204,
0.07961958646774292,
0.07961177825927734,
0.07950422167778015,
0.07946447283029556,
0.0790446326136589,
0.0775577500462532,
0.07733956724405289... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,861 | test | Cc1c(S(=O)(=O)NC(=O)C(F)(F)C2CCOCC2)scc1 | [M-H]- | null | null | 338.03378 | 45 | null | null | 2 | 56 | 0.109751 | CS(=O)(=O)C1CCN(CC1)S(=O)(=O)C2=C(C=CC=C2F)F | 0.113079 | [
"CS(=O)(=O)C1CCN(CC1)S(=O)(=O)C2=C(C=CC=C2F)F",
"Cc1c(S(=O)(=O)NC(=O)C(F)(F)C2CCOCC2)scc1",
"C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)C(F)F",
"CN(CC1CC1)S(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)C(F)F",
"CC1=C(SC(=C1)S(=O)(=O)N2CCC(C(C2)(F)F)C(=O)O)C",
"C1CC(CS(=O)(=O)C1)NC2=CC=CC=C2S(=O)(=O)C(F)F",
"C1CS(=O)(=O)C... | [
0.11307894438505173,
0.10975074768066406,
0.10922394692897797,
0.10306094586849213,
0.1028638631105423,
0.10203567147254944,
0.09979737550020218,
0.09975924342870712,
0.09917701780796051,
0.09913568198680878,
0.09785059094429016,
0.09593662619590759,
0.0957288071513176,
0.0948624238371849,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,862 | test | Cc1c(S(=O)(=O)NC(=O)C(F)(F)C2CCOCC2)scc1 | [M-H]- | null | null | 338.03378 | 60 | null | null | 1 | 56 | 0.118818 | Cc1c(S(=O)(=O)NC(=O)C(F)(F)C2CCOCC2)scc1 | 0.118818 | [
"Cc1c(S(=O)(=O)NC(=O)C(F)(F)C2CCOCC2)scc1",
"CS(=O)(=O)C1CCN(CC1)S(=O)(=O)C2=C(C=CC=C2F)F",
"CC1=C(SC(=C1)S(=O)(=O)N2CCC(C(C2)(F)F)C(=O)O)C",
"C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)C(F)F",
"C1CC(CS(=O)(=O)C1)NC2=CC=CC=C2S(=O)(=O)C(F)F",
"C1CS(=O)(=O)CC1CNC2=CC=CC=C2S(=O)(=O)C(F)F",
"CS(=O)(=O)C1CCN(C... | [
0.1188180223107338,
0.11214613169431686,
0.10546085238456726,
0.10271264612674713,
0.1022111028432846,
0.10141932219266891,
0.1010994017124176,
0.09868427366018295,
0.09813597798347473,
0.09808758646249771,
0.09687782824039459,
0.09682571142911911,
0.09602902829647064,
0.09441128373146057,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,863 | test | Cc1c(S(=O)(=O)NC(=O)C(F)(F)C2CCOCC2)scc1 | [M-H]- | null | null | 338.03378 | 45 | null | null | 2 | 56 | 0.109713 | CS(=O)(=O)C1CCN(CC1)S(=O)(=O)C2=C(C=CC=C2F)F | 0.112818 | [
"CS(=O)(=O)C1CCN(CC1)S(=O)(=O)C2=C(C=CC=C2F)F",
"Cc1c(S(=O)(=O)NC(=O)C(F)(F)C2CCOCC2)scc1",
"C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)C(F)F",
"CN(CC1CC1)S(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)C(F)F",
"CC1=C(SC(=C1)S(=O)(=O)N2CCC(C(C2)(F)F)C(=O)O)C",
"C1CC(CS(=O)(=O)C1)NC2=CC=CC=C2S(=O)(=O)C(F)F",
"C1CC(CS(=O)(=... | [
0.11281798034906387,
0.10971278697252274,
0.1091284528374672,
0.10291807353496552,
0.1025247797369957,
0.10147204250097275,
0.0992850735783577,
0.09917600452899933,
0.09863345324993134,
0.09861403703689575,
0.09759862720966339,
0.09544651210308075,
0.09526203572750092,
0.09434212744235992,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,864 | test | O=C(O)c1cn(CC2CCCCN2)cc1C(F)(F)F | [M+H]+ | null | null | 277.11584 | 20 | null | null | 2,689 | 2,778 | 0.00367 | C1COCCC1(C2=CC(=NC=C2)OCC(F)(F)F)N | 0.105255 | [
"C1COCCC1(C2=CC(=NC=C2)OCC(F)(F)F)N",
"CCOC(=O)CN=C(C1=C(C2CC2C1)N)C(F)(F)F",
"C1COCCN1CC2=CC(=CC(=C2)OC(F)(F)F)N",
"COCCCN1C(=O)C(=CC(=N1)C2CC2)C(F)(F)F",
"C1COC(CN1CC(C2=CN=CC=C2)O)C(F)(F)F",
"C1CC(C1)(CNC(=O)C2=CC=CN2CC(F)(F)F)O",
"C1CC(C1)(CO)NC(=O)C2=CC=CN2CC(F)(F)F",
"CNC1=NC(=CC(=C1)C(F)(F)F)OC... | [
0.10525534301996231,
0.10167000442743301,
0.09939542412757874,
0.09905102103948593,
0.09856820851564407,
0.09738513827323914,
0.09709383547306061,
0.0969565287232399,
0.09657786041498184,
0.09518896788358688,
0.09514977037906647,
0.09479694068431854,
0.09458988904953003,
0.0944457054138183... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,865 | test | O=C(O)c1cn(CC2CCCCN2)cc1C(F)(F)F | [M+H]+ | null | null | 277.11584 | 20 | null | null | 2,764 | 2,778 | -0.007563 | CC(C(=O)O)N1C=CC(=C1)C2(CCCN2)C(F)(F)F | 0.088479 | [
"CC(C(=O)O)N1C=CC(=C1)C2(CCCN2)C(F)(F)F",
"C1COCCC1(C2=CC(=NC=C2)OCC(F)(F)F)N",
"C1CC(C1)(CNC(=O)C2=CC=CN2CC(F)(F)F)O",
"CN1CCOC(C1)COC2=CC(=NC=C2)C(F)(F)F",
"CNC1=NC(=CC(=C1)C(F)(F)F)OCC2CCCO2",
"C1CC(C1)(CO)NC(=O)C2=CC=CN2CC(F)(F)F",
"CCC1(CN(C1)C(=O)C2=CC=CN2CC(F)(F)F)O",
"CCNC1=NC(=CC(=C1)C(F)(F)F... | [
0.08847935497760773,
0.08420804888010025,
0.08313190937042236,
0.08120236545801163,
0.0808417871594429,
0.08054830133914948,
0.07893829792737961,
0.07860967516899109,
0.07860755920410156,
0.0775521993637085,
0.07716090977191925,
0.0768042504787445,
0.07569217681884766,
0.07497675716876984,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,866 | test | O=C(O)c1cn(CC2CCCCN2)cc1C(F)(F)F | [M+H]+ | null | null | 277.11584 | 60 | null | null | 1,654 | 2,778 | 0.034714 | C1CC(C1)(CNC(=O)C2=CC=CN2CC(F)(F)F)O | 0.092346 | [
"C1CC(C1)(CNC(=O)C2=CC=CN2CC(F)(F)F)O",
"C1CC(C1)(CO)NC(=O)C2=CC=CN2CC(F)(F)F",
"C1CC(=O)NCC1C(=O)N2CCC(=CC2)C(F)(F)F",
"C1CN(CCN1CC(=O)C2=CC=CO2)CC(F)(F)F",
"CN1CCOC(C1)COC2=CC(=NC=C2)C(F)(F)F",
"CCC1(CN(C1)C(=O)C2=CC=CN2CC(F)(F)F)O",
"CC(C(=O)O)N1C=CC(=C1)C2(CCCN2)C(F)(F)F",
"CN1CC(C(C1)C(F)(F)F)C(=... | [
0.09234551340341568,
0.08882041275501251,
0.08848880231380463,
0.0880717933177948,
0.08737356960773468,
0.08703821152448654,
0.08691253513097763,
0.08553695678710938,
0.08506715297698975,
0.08440880477428436,
0.08305565267801285,
0.08276613056659698,
0.08271123468875885,
0.0822138115763664... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,867 | test | O=C(O)c1cn(CC2CCCCN2)cc1C(F)(F)F | [M+H]+ | null | null | 277.11584 | 30 | null | null | 2,526 | 2,778 | 0.02864 | CNC1=NC(=CC(=C1)C(F)(F)F)OCC2CCCO2 | 0.096614 | [
"CNC1=NC(=CC(=C1)C(F)(F)F)OCC2CCCO2",
"CNC1=NC(=CC(=C1)C(F)(F)F)OCC2CCOC2",
"C1CC(C1)(CNC(=O)C2=CC=CN2CC(F)(F)F)O",
"CC(C(=O)O)N1C=CC(=C1)C2(CCCN2)C(F)(F)F",
"CN1CCOC(C1)COC2=CC(=NC=C2)C(F)(F)F",
"C1COCCC1(C2=CC(=NC=C2)OCC(F)(F)F)N",
"C1CC(C1)(CO)NC(=O)C2=CC=CN2CC(F)(F)F",
"CCNC1=NC(=CC(=C1)C(F)(F)F)O... | [
0.0966140478849411,
0.09403690695762634,
0.09378696233034134,
0.09278379380702972,
0.09240522980690002,
0.091888427734375,
0.09096194058656693,
0.0907929390668869,
0.09056752920150757,
0.0901922732591629,
0.08894314616918564,
0.08808454126119614,
0.08667916804552078,
0.08630780875682831,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,868 | test | O=C(O)c1cn(CC2CCCCN2)cc1C(F)(F)F | [M+H]+ | null | null | 277.11584 | 20 | null | null | 2,748 | 2,778 | -0.025617 | CC(C(=O)O)N1C=CC(=C1)C2(CCCN2)C(F)(F)F | 0.08009 | [
"CC(C(=O)O)N1C=CC(=C1)C2(CCCN2)C(F)(F)F",
"C1COCCC1(C2=CC(=NC=C2)OCC(F)(F)F)N",
"C1CC(C1)(CNC(=O)C2=CC=CN2CC(F)(F)F)O",
"C1CC(C1)(CO)NC(=O)C2=CC=CN2CC(F)(F)F",
"CCC1(CN(C1)C(=O)C2=CC=CN2CC(F)(F)F)O",
"CN1CCOC(C1)COC2=CC(=NC=C2)C(F)(F)F",
"CNC1=NC(=CC(=C1)C(F)(F)F)OCC2CCOC2",
"CNC1=NC(=CC(=C1)C(F)(F)F)... | [
0.08008965104818344,
0.07538525015115738,
0.07120517641305923,
0.06924934685230255,
0.06891720741987228,
0.06829865276813507,
0.0657617598772049,
0.06517647951841354,
0.06432931870222092,
0.06421153247356415,
0.06415076553821564,
0.06389755010604858,
0.06351788341999054,
0.0634377375245094... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,869 | test | O=C(O)c1cn(CC2CCCCN2)cc1C(F)(F)F | [M+H]+ | null | null | 277.11584 | 60 | null | null | 1,667 | 2,778 | 0.03446 | C1CC(C1)(CNC(=O)C2=CC=CN2CC(F)(F)F)O | 0.091754 | [
"C1CC(C1)(CNC(=O)C2=CC=CN2CC(F)(F)F)O",
"C1CC(C1)(CO)NC(=O)C2=CC=CN2CC(F)(F)F",
"C1CC(=O)NCC1C(=O)N2CCC(=CC2)C(F)(F)F",
"C1CN(CCN1CC(=O)C2=CC=CO2)CC(F)(F)F",
"CN1CCOC(C1)COC2=CC(=NC=C2)C(F)(F)F",
"CCC1(CN(C1)C(=O)C2=CC=CN2CC(F)(F)F)O",
"CC(C(=O)O)N1C=CC(=C1)C2(CCCN2)C(F)(F)F",
"CN1CC(C(C1)C(F)(F)F)C(=... | [
0.09175410866737366,
0.08823784440755844,
0.08799601346254349,
0.08748789131641388,
0.08669871836900711,
0.08649907261133194,
0.08625699579715729,
0.0847519040107727,
0.08471556752920151,
0.08374191075563431,
0.08247020095586777,
0.08242935687303543,
0.08205436170101166,
0.0816781967878341... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,870 | test | O=C(O)c1cn(CC2CCCCN2)cc1C(F)(F)F | [M+H]+ | null | null | 277.11584 | 30 | null | null | 2,525 | 2,778 | 0.028702 | CNC1=NC(=CC(=C1)C(F)(F)F)OCC2CCCO2 | 0.096546 | [
"CNC1=NC(=CC(=C1)C(F)(F)F)OCC2CCCO2",
"CNC1=NC(=CC(=C1)C(F)(F)F)OCC2CCOC2",
"C1CC(C1)(CNC(=O)C2=CC=CN2CC(F)(F)F)O",
"CC(C(=O)O)N1C=CC(=C1)C2(CCCN2)C(F)(F)F",
"CN1CCOC(C1)COC2=CC(=NC=C2)C(F)(F)F",
"C1COCCC1(C2=CC(=NC=C2)OCC(F)(F)F)N",
"C1CC(C1)(CO)NC(=O)C2=CC=CN2CC(F)(F)F",
"CCNC1=NC(=CC(=C1)C(F)(F)F)O... | [
0.09654562920331955,
0.09396842867136002,
0.09376084804534912,
0.09270939230918884,
0.09235100448131561,
0.09180758893489838,
0.09093759953975677,
0.0907239317893982,
0.09052591025829315,
0.09013497829437256,
0.0889124646782875,
0.08802446722984314,
0.08666732162237167,
0.08623819053173065... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,871 | test | O=C(O)c1cn(CC2CCCCN2)cc1C(F)(F)F | [M+H]+ | null | null | 277.11584 | 20 | null | null | 2,748 | 2,778 | -0.0256 | CC(C(=O)O)N1C=CC(=C1)C2(CCCN2)C(F)(F)F | 0.080135 | [
"CC(C(=O)O)N1C=CC(=C1)C2(CCCN2)C(F)(F)F",
"C1COCCC1(C2=CC(=NC=C2)OCC(F)(F)F)N",
"C1CC(C1)(CNC(=O)C2=CC=CN2CC(F)(F)F)O",
"C1CC(C1)(CO)NC(=O)C2=CC=CN2CC(F)(F)F",
"CCC1(CN(C1)C(=O)C2=CC=CN2CC(F)(F)F)O",
"CN1CCOC(C1)COC2=CC(=NC=C2)C(F)(F)F",
"CNC1=NC(=CC(=C1)C(F)(F)F)OCC2CCOC2",
"CNC1=NC(=CC(=C1)C(F)(F)F)... | [
0.08013508468866348,
0.07546163350343704,
0.07106636464595795,
0.06909514963626862,
0.06885714828968048,
0.06826289743185043,
0.06577613949775696,
0.06519415974617004,
0.06443054229021072,
0.06431856006383896,
0.06417419761419296,
0.06376424431800842,
0.06373197585344315,
0.063586503267288... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,872 | test | O=C(NC1CC1)C1CN(Cc2nnc(C(F)(F)F)o2)CCO1 | [M+H]+ | null | null | 321.1169 | 20 | null | null | 5 | 125 | 0.114486 | C1CC(CN(C1)CC(F)(F)F)NC(=O)C2=NNC(=C2)C(=O)O | 0.128684 | [
"C1CC(CN(C1)CC(F)(F)F)NC(=O)C2=NNC(=C2)C(=O)O",
"CC1=NOC(=N1)C2(CCN(C2)C(=O)C3(CNC3)O)C(F)(F)F",
"C1CC(CN(C1)CC(F)(F)F)C(=O)NC2=NNC(=C2)C(=O)O",
"COC1=CC=C(C=C1)C2C(NNN(N2)C(=O)OC)C(F)(F)F",
"O=C(NC1CC1)C1CN(Cc2nnc(C(F)(F)F)o2)CCO1",
"CCCCC1=NOC(=N1)C2CN=CN(C2)OC(=O)C(F)(F)F",
"CN1CCC(C(C1=O)OC(=O)C(F)(... | [
0.12868431210517883,
0.1202562153339386,
0.11899266391992569,
0.11758804321289062,
0.11448578536510468,
0.11258751153945923,
0.11081743985414505,
0.10970477759838104,
0.10927834361791611,
0.10888996720314026,
0.108573779463768,
0.10855217278003693,
0.1082034558057785,
0.10740436613559723,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,873 | test | O=C(NC1CC1)C1CN(Cc2nnc(C(F)(F)F)o2)CCO1 | [M+H]+ | null | null | 321.1169 | 20 | null | null | 16 | 125 | 0.08364 | CC1=NOC(=N1)C2(CCN(C2)C(=O)C3(CNC3)O)C(F)(F)F | 0.120929 | [
"CC1=NOC(=N1)C2(CCN(C2)C(=O)C3(CNC3)O)C(F)(F)F",
"C1CC(CN(C1)CC(F)(F)F)NC(=O)C2=NNC(=C2)C(=O)O",
"CCCCC1=NOC(=N1)C2CN=CN(C2)OC(=O)C(F)(F)F",
"COCC1=NOC(=N1)CN2C=C(C(=N2)C(F)(F)F)CCCO",
"C1CN(CCC1NC2=NC(=NC(=C2)CO)C(F)(F)F)C(=O)O",
"C1CC(CN(C1)CC(F)(F)F)C(=O)NC2=NNC(=C2)C(=O)O",
"C1CC1C2=NOC(=N2)CNC(=O)N... | [
0.12092858552932739,
0.11724182963371277,
0.10844440758228302,
0.09984180331230164,
0.09813006967306137,
0.09789236634969711,
0.09327754378318787,
0.09192982316017151,
0.09126514196395874,
0.09082111716270447,
0.08987528085708618,
0.08942338079214096,
0.08855725824832916,
0.088518880307674... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,874 | test | O=C(NC1CC1)C1CN(Cc2nnc(C(F)(F)F)o2)CCO1 | [M+H]+ | null | null | 321.1169 | 60 | null | null | 8 | 125 | 0.087309 | C1CC(CN(C1)CC(F)(F)F)NC(=O)C2=NNC(=C2)C(=O)O | 0.105789 | [
"C1CC(CN(C1)CC(F)(F)F)NC(=O)C2=NNC(=C2)C(=O)O",
"C1COC(CN1C(=O)N)CNC(=O)C2=CNC(=C2)C(F)(F)F",
"CC1=NC(=NO1)CN(C)C(=O)C2CC(=O)N(C2)CC(F)(F)F",
"C1CC1C2=NOC(=N2)CNC(=O)N3CCC(C3)(C(F)(F)F)O",
"CC1=NOC(=N1)C2(CCN(C2)C(=O)C3(CNC3)O)C(F)(F)F",
"C1CC(CN(C1)CC(F)(F)F)C(=O)NC2=NNC(=C2)C(=O)O",
"CC1=NN=C(O1)CNC(=... | [
0.10578939318656921,
0.09444643557071686,
0.09411051869392395,
0.09179358929395676,
0.0903545692563057,
0.08968347311019897,
0.08947733044624329,
0.08730927854776382,
0.08683852106332779,
0.08527281135320663,
0.08524127304553986,
0.08150104433298111,
0.081326425075531,
0.07955022901296616,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,875 | test | O=C(NC1CC1)C1CN(Cc2nnc(C(F)(F)F)o2)CCO1 | [M+H]+ | null | null | 321.1169 | 30 | null | null | 34 | 125 | 0.056514 | CC1=NOC(=N1)C2(CCN(C2)C(=O)C3(CNC3)O)C(F)(F)F | 0.110278 | [
"CC1=NOC(=N1)C2(CCN(C2)C(=O)C3(CNC3)O)C(F)(F)F",
"C1CC(CN(C1)CC(F)(F)F)NC(=O)C2=NNC(=C2)C(=O)O",
"CCCCC1=NOC(=N1)C2CN=CN(C2)OC(=O)C(F)(F)F",
"C1COC(CN1C(=O)N)CNC(=O)C2=CNC(=C2)C(F)(F)F",
"C1CN(CCC1NC2=NC(=NC(=C2)CO)C(F)(F)F)C(=O)O",
"COCC1=NOC(=N1)CN2C=C(C(=N2)C(F)(F)F)CCCO",
"C1CC(CN(C1)CC(F)(F)F)C(=O)... | [
0.11027827858924866,
0.09908869117498398,
0.0941939502954483,
0.08297912031412125,
0.08203592896461487,
0.08189935982227325,
0.07979841530323029,
0.07893650233745575,
0.07768145948648453,
0.07678012549877167,
0.07553886622190475,
0.07549669593572617,
0.0721273347735405,
0.07023708522319794... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,876 | test | O=C(NC1CC1)C1CN(Cc2nnc(C(F)(F)F)o2)CCO1 | [M+H]+ | null | null | 321.1169 | 20 | null | null | 37 | 125 | 0.056394 | CC1=NOC(=N1)C2(CCN(C2)C(=O)C3(CNC3)O)C(F)(F)F | 0.112427 | [
"CC1=NOC(=N1)C2(CCN(C2)C(=O)C3(CNC3)O)C(F)(F)F",
"C1CC(CN(C1)CC(F)(F)F)NC(=O)C2=NNC(=C2)C(=O)O",
"CCCCC1=NOC(=N1)C2CN=CN(C2)OC(=O)C(F)(F)F",
"C1CN(CCC1NC2=NC(=NC(=C2)CO)C(F)(F)F)C(=O)O",
"C1COC(CN1C(=O)N)CNC(=O)C2=CNC(=C2)C(F)(F)F",
"COCC1=NOC(=N1)CN2C=C(C(=N2)C(F)(F)F)CCCO",
"C1CC(CN(C1)CC(F)(F)F)C(=O)... | [
0.11242741346359253,
0.10003609955310822,
0.09588804095983505,
0.08432195335626602,
0.08383560925722122,
0.08344809710979462,
0.0814608484506607,
0.07921309769153595,
0.07920391857624054,
0.07722539454698563,
0.07664576172828674,
0.07647815346717834,
0.07457100600004196,
0.0717441141605377... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,877 | test | O=C(NC1CC1)C1CN(Cc2nnc(C(F)(F)F)o2)CCO1 | [M+H]+ | null | null | 321.1169 | 20 | null | null | 38 | 125 | 0.054892 | CC1=NOC(=N1)C2(CCN(C2)C(=O)C3(CNC3)O)C(F)(F)F | 0.110842 | [
"CC1=NOC(=N1)C2(CCN(C2)C(=O)C3(CNC3)O)C(F)(F)F",
"C1CC(CN(C1)CC(F)(F)F)NC(=O)C2=NNC(=C2)C(=O)O",
"CCCCC1=NOC(=N1)C2CN=CN(C2)OC(=O)C(F)(F)F",
"C1COC(CN1C(=O)N)CNC(=O)C2=CNC(=C2)C(F)(F)F",
"C1CN(CCC1NC2=NC(=NC(=C2)CO)C(F)(F)F)C(=O)O",
"COCC1=NOC(=N1)CN2C=C(C(=N2)C(F)(F)F)CCCO",
"C1CC(CN(C1)CC(F)(F)F)C(=O)... | [
0.11084166914224625,
0.09850561618804932,
0.0940314382314682,
0.08331131190061569,
0.08266035467386246,
0.08171077072620392,
0.07988416403532028,
0.07817144691944122,
0.07804952561855316,
0.07585884630680084,
0.07560686767101288,
0.07532764226198196,
0.0729871541261673,
0.07078877836465836... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,878 | test | O=C(NC1CC1)C1CN(Cc2nnc(C(F)(F)F)o2)CCO1 | [M+H]+ | null | null | 321.1169 | 30 | null | null | 39 | 125 | 0.053802 | CC1=NOC(=N1)C2(CCN(C2)C(=O)C3(CNC3)O)C(F)(F)F | 0.107052 | [
"CC1=NOC(=N1)C2(CCN(C2)C(=O)C3(CNC3)O)C(F)(F)F",
"C1CC(CN(C1)CC(F)(F)F)NC(=O)C2=NNC(=C2)C(=O)O",
"CCCCC1=NOC(=N1)C2CN=CN(C2)OC(=O)C(F)(F)F",
"C1COC(CN1C(=O)N)CNC(=O)C2=CNC(=C2)C(F)(F)F",
"C1CN(CCC1NC2=NC(=NC(=C2)CO)C(F)(F)F)C(=O)O",
"COCC1=NOC(=N1)CN2C=C(C(=N2)C(F)(F)F)CCCO",
"C1CC(CN(C1)CC(F)(F)F)C(=O)... | [
0.10705174505710602,
0.09639367461204529,
0.09090201556682587,
0.08214914053678513,
0.07914720475673676,
0.07875272631645203,
0.07715238630771637,
0.07669322192668915,
0.07573539763689041,
0.07560793310403824,
0.07301880419254303,
0.07243170589208603,
0.06944761425256729,
0.068777196109294... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,879 | test | O=C(NC1CC1)C1CN(Cc2nnc(C(F)(F)F)o2)CCO1 | [M+H]+ | null | null | 321.1169 | 60 | null | null | 9 | 125 | 0.082383 | C1CC(CN(C1)CC(F)(F)F)NC(=O)C2=NNC(=C2)C(=O)O | 0.101057 | [
"C1CC(CN(C1)CC(F)(F)F)NC(=O)C2=NNC(=C2)C(=O)O",
"C1COC(CN1C(=O)N)CNC(=O)C2=CNC(=C2)C(F)(F)F",
"CC1=NC(=NO1)CN(C)C(=O)C2CC(=O)N(C2)CC(F)(F)F",
"CC1=NN=C(O1)CNC(=O)C2CCN(CC2)C(=O)C(F)(F)F",
"C1CC1C2=NOC(=N2)CNC(=O)N3CCC(C3)(C(F)(F)F)O",
"C1CC(CN(C1)CC(F)(F)F)C(=O)NC2=NNC(=C2)C(=O)O",
"CC1=NOC(=N1)C2(CCN(C... | [
0.10105659812688828,
0.09115692228078842,
0.09073827415704727,
0.08754225075244904,
0.08717253804206848,
0.0853641927242279,
0.08475854247808456,
0.0841873437166214,
0.0823826938867569,
0.0820196270942688,
0.08085250109434128,
0.07763811200857162,
0.07751607894897461,
0.07702906429767609,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,880 | test | Cc1ccc(-n2cnnn2)c(S(=O)(=O)N2CCOCC2)c1 | [M+FA]- | null | null | 354.08776 | 20 | null | null | 12 | 1,725 | 0.05504 | CCN1C(=O)C(C(=O)N(C1=S)CC)C(=O)CN2C=NC=N2 | 0.074552 | [
"CCN1C(=O)C(C(=O)N(C1=S)CC)C(=O)CN2C=NC=N2",
"C1=CC=C2C(=C1)C(=CN=C2NN)C(=O)NCCS(=O)(=O)N",
"C1CN(CCC1C(=O)O)C2=NC=C(N=C2)C(=O)NC(=S)N",
"C1=CC=C2C(=C1)C=C(N=C2NN)C(=O)NCCS(=O)(=O)N",
"CN(C)S(=O)(=O)C1=CC=C(C=C1)N2C=C(N=C2)C(=O)NN",
"CC(=O)NC(CCCSC1=NC=NC2=C1NC=N2)C(=O)O",
"CN(C)S(=O)(=O)C1=CC=CC(=C1N)N... | [
0.07455215603113174,
0.06521926820278168,
0.06263862550258636,
0.0620792955160141,
0.05942700058221817,
0.056637659668922424,
0.05629969760775566,
0.05627137050032616,
0.05594104900956154,
0.05561022460460663,
0.055090032517910004,
0.05504031106829643,
0.05406942591071129,
0.05358277633786... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,881 | test | Cc1ccc(-n2cnnn2)c(S(=O)(=O)N2CCOCC2)c1 | [M+FA]- | null | null | 354.08776 | 20 | null | null | 4 | 1,725 | 0.061963 | CCN1C(=O)C(C(=O)N(C1=S)CC)C(=O)CN2C=NC=N2 | 0.076073 | [
"CCN1C(=O)C(C(=O)N(C1=S)CC)C(=O)CN2C=NC=N2",
"C1=CC=C2C(=C1)C(=CN=C2NN)C(=O)NCCS(=O)(=O)N",
"C1=CC=C2C(=C1)C=C(N=C2NN)C(=O)NCCS(=O)(=O)N",
"Cc1ccc(-n2cnnn2)c(S(=O)(=O)N2CCOCC2)c1",
"C1CN(CCC1C(=O)O)C2=NC=C(N=C2)C(=O)NC(=S)N",
"CN(C)S(=O)(=O)C1=CC=CC(=C1N)N2C=C(C=N2)C(=O)N",
"CC(=O)CN1C(=O)C2=C(N=C(N2C)C... | [
0.07607294619083405,
0.0678190365433693,
0.06636273860931396,
0.06196259707212448,
0.06127377226948738,
0.058751270174980164,
0.05873703584074974,
0.05821092426776886,
0.05665936321020126,
0.05661233514547348,
0.05601271986961365,
0.05336204916238785,
0.053356438875198364,
0.05323124676942... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,882 | test | Cc1ccc(-n2cnnn2)c(S(=O)(=O)N2CCOCC2)c1 | [M+FA]- | null | null | 354.08776 | 60 | null | null | 5 | 1,725 | 0.059463 | CCN1C(=O)C(C(=O)N(C1=S)CC)C(=O)CN2C=NC=N2 | 0.075346 | [
"CCN1C(=O)C(C(=O)N(C1=S)CC)C(=O)CN2C=NC=N2",
"C1=CC=C2C(=C1)C(=CN=C2NN)C(=O)NCCS(=O)(=O)N",
"C1=CC=C2C(=C1)C=C(N=C2NN)C(=O)NCCS(=O)(=O)N",
"C1CN(CCC1C(=O)O)C2=NC=C(N=C2)C(=O)NC(=S)N",
"Cc1ccc(-n2cnnn2)c(S(=O)(=O)N2CCOCC2)c1",
"CC(=O)CN1C(=O)C2=C(N=C(N2C)CC(=S)N)N(C1=O)C",
"CN(C)S(=O)(=O)C1=CC=CC(=C1N)N2... | [
0.07534550875425339,
0.06698454916477203,
0.0654606893658638,
0.05987536907196045,
0.05946283042430878,
0.05794129520654678,
0.057859156280756,
0.057212717831134796,
0.055772047489881516,
0.05547066032886505,
0.055166829377412796,
0.0525285005569458,
0.05227135866880417,
0.0519285909831523... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,883 | test | Cc1ccc(-n2cnnn2)c(S(=O)(=O)N2CCOCC2)c1 | [M+FA]- | null | null | 354.08776 | 15 | null | null | 4 | 1,725 | 0.063007 | CCN1C(=O)C(C(=O)N(C1=S)CC)C(=O)CN2C=NC=N2 | 0.075394 | [
"CCN1C(=O)C(C(=O)N(C1=S)CC)C(=O)CN2C=NC=N2",
"C1=CC=C2C(=C1)C(=CN=C2NN)C(=O)NCCS(=O)(=O)N",
"C1=CC=C2C(=C1)C=C(N=C2NN)C(=O)NCCS(=O)(=O)N",
"Cc1ccc(-n2cnnn2)c(S(=O)(=O)N2CCOCC2)c1",
"C1CN(CCC1C(=O)O)C2=NC=C(N=C2)C(=O)NC(=S)N",
"CN(C)S(=O)(=O)C1=CC=CC(=C1N)N2C=C(C=N2)C(=O)N",
"CC(=O)CN1C(=O)C2=C(N=C(N2C)C... | [
0.07539408653974533,
0.06825239956378937,
0.0673711821436882,
0.06300730258226395,
0.06091852858662605,
0.06076805666089058,
0.059652771800756454,
0.05875933915376663,
0.058473072946071625,
0.05768479406833649,
0.05659673735499382,
0.054741647094488144,
0.05387556925415993,
0.0528008975088... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,884 | test | Cc1ccc(-n2cnnn2)c(S(=O)(=O)N2CCOCC2)c1 | [M+FA]- | null | null | 354.08776 | 20 | null | null | 4 | 1,725 | 0.062811 | CCN1C(=O)C(C(=O)N(C1=S)CC)C(=O)CN2C=NC=N2 | 0.075555 | [
"CCN1C(=O)C(C(=O)N(C1=S)CC)C(=O)CN2C=NC=N2",
"C1=CC=C2C(=C1)C(=CN=C2NN)C(=O)NCCS(=O)(=O)N",
"C1=CC=C2C(=C1)C=C(N=C2NN)C(=O)NCCS(=O)(=O)N",
"Cc1ccc(-n2cnnn2)c(S(=O)(=O)N2CCOCC2)c1",
"C1CN(CCC1C(=O)O)C2=NC=C(N=C2)C(=O)NC(=S)N",
"CN(C)S(=O)(=O)C1=CC=CC(=C1N)N2C=C(C=N2)C(=O)N",
"CC(=O)CN1C(=O)C2=C(N=C(N2C)C... | [
0.0755552276968956,
0.06823697686195374,
0.06728381663560867,
0.06281081587076187,
0.060870684683322906,
0.06053381413221359,
0.05959819257259369,
0.058635205030441284,
0.058216217905282974,
0.05757378414273262,
0.056541912257671356,
0.054587893187999725,
0.05378070846199989,
0.05273902788... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,885 | test | CC(=O)Nc1ccc(S(=O)(=O)NCCn2cncn2)cc1 | [M-H]- | null | null | 308.08228 | 20 | null | null | 48 | 1,725 | 0.094074 | C1=NC2=C(N1)C(=NC=N2)SCCCCC(=O)NCC(=O)O | 0.126722 | [
"C1=NC2=C(N1)C(=NC=N2)SCCCCC(=O)NCC(=O)O",
"CN1C(=NC(=O)C(=O)N1)SCCCN2C=C(C=CC2=O)N",
"CN1C=CN=C1SCCNC(=O)CC2=CNC(=O)NC2=O",
"C1CN(CCN1C(=O)C2=CN3C=CN=C3C=C2)S(=O)(=O)N",
"CCNCC1=CN=C(C=C1)S(=O)(=O)NC2=NNC(=O)C=C2",
"C1CC2C(=O)N(CC(=O)N2C1)CC3=CSC(=N3)C(=O)NN",
"CC(=O)NC(CCCSC1=NC=NC2=C1NC=N2)C(=O)O",
... | [
0.12672235071659088,
0.11836477369070053,
0.11660999804735184,
0.11057563126087189,
0.1068541556596756,
0.10684069991111755,
0.10517606139183044,
0.10394087433815002,
0.10255587846040726,
0.10238032788038254,
0.10185670852661133,
0.10161404311656952,
0.10151147097349167,
0.1011714935302734... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,886 | test | CC(=O)Nc1ccc(S(=O)(=O)NCCn2cncn2)cc1 | [M-H]- | null | null | 308.08228 | 20 | null | null | 4 | 1,725 | 0.07682 | CCN1C(=O)C(C(=O)N(C1=S)CC)C(=O)CN2C=NC=N2 | 0.092469 | [
"CCN1C(=O)C(C(=O)N(C1=S)CC)C(=O)CN2C=NC=N2",
"C1=CC=C2C(=C1)C(=CN=C2NN)C(=O)NCCS(=O)(=O)N",
"C1=CC=C2C(=C1)C=C(N=C2NN)C(=O)NCCS(=O)(=O)N",
"CC(=O)Nc1ccc(S(=O)(=O)NCCn2cncn2)cc1",
"CN(C)S(=O)(=O)C1=CC=C(C=C1)N2C=C(N=C2)C(=O)NN",
"C1CN(CCC1C(=O)O)C2=NC=C(N=C2)C(=O)NC(=S)N",
"C1=CC=C2C(=C1)C(=CC(=N2)C(=O)N... | [
0.09246887266635895,
0.08926980197429657,
0.08589226007461548,
0.0768200159072876,
0.07642008364200592,
0.07523205876350403,
0.07476522028446198,
0.07446131855249405,
0.07419178634881973,
0.07317464053630829,
0.07264994829893112,
0.07231645286083221,
0.0722191110253334,
0.07191406935453415... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,887 | test | CC(=O)Nc1ccc(S(=O)(=O)NCCn2cncn2)cc1 | [M-H]- | null | null | 308.08228 | 60 | null | null | 4 | 1,725 | 0.106056 | CCN1C(=O)C(C(=O)N(C1=S)CC)C(=O)CN2C=NC=N2 | 0.107228 | [
"CCN1C(=O)C(C(=O)N(C1=S)CC)C(=O)CN2C=NC=N2",
"C1=NC2=C(N1)C(=NC=N2)SCCCCC(=O)NCC(=O)O",
"C1=CC=C2C(=C1)C(=CN=C2NN)C(=O)NCCS(=O)(=O)N",
"CC(=O)Nc1ccc(S(=O)(=O)NCCn2cncn2)cc1",
"CN1C(=NC(=O)C(=O)N1)SCCCN2C=C(C=CC2=O)N",
"C1=CC=C2C(=C1)C=C(N=C2NN)C(=O)NCCS(=O)(=O)N",
"CS(=O)(=O)NC(=O)CCCN1C=C(C=N1)C2=NC=CN... | [
0.1072278693318367,
0.1069355383515358,
0.10681620240211487,
0.10605578869581223,
0.10321307182312012,
0.1020594984292984,
0.09873902052640915,
0.09762537479400635,
0.09633644670248032,
0.0951075553894043,
0.09450288116931915,
0.09448346495628357,
0.09434932470321655,
0.09302917122840881,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,888 | test | CC(=O)Nc1ccc(S(=O)(=O)NCCn2cncn2)cc1 | [M-H]- | null | null | 308.08228 | 30 | null | null | 23 | 1,725 | 0.063085 | CCN1C(=O)C(C(=O)N(C1=S)CC)C(=O)CN2C=NC=N2 | 0.085272 | [
"CCN1C(=O)C(C(=O)N(C1=S)CC)C(=O)CN2C=NC=N2",
"C1=CC=C2C(=C1)C(=CN=C2NN)C(=O)NCCS(=O)(=O)N",
"C1=CC=C2C(=C1)C=C(N=C2NN)C(=O)NCCS(=O)(=O)N",
"CN(C)S(=O)(=O)C1=CC=C(C=C1)N2C=C(N=C2)C(=O)NN",
"C1CN(CCC1C(=O)O)C2=NC=C(N=C2)C(=O)NC(=S)N",
"CN(C)S(=O)(=O)C1=CC(=C(C=C1)N2C=C(C=N2)C(=O)N)N",
"CN(C)S(=O)(=O)C1=CC... | [
0.08527171611785889,
0.08280674368143082,
0.07988114655017853,
0.07234788686037064,
0.07078218460083008,
0.0684954822063446,
0.06752613186836243,
0.0673096626996994,
0.0660475492477417,
0.06597520411014557,
0.06593865156173706,
0.06529860198497772,
0.06528210639953613,
0.06510690599679947,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,889 | test | CC(=O)Nc1ccc(S(=O)(=O)NCCn2cncn2)cc1 | [M-H]- | null | null | 308.08228 | 20 | null | null | 15 | 1,725 | 0.050444 | CCN1C(=O)C(C(=O)N(C1=S)CC)C(=O)CN2C=NC=N2 | 0.073996 | [
"CCN1C(=O)C(C(=O)N(C1=S)CC)C(=O)CN2C=NC=N2",
"C1=CC=C2C(=C1)C(=CN=C2NN)C(=O)NCCS(=O)(=O)N",
"C1=CC=C2C(=C1)C=C(N=C2NN)C(=O)NCCS(=O)(=O)N",
"CC(C(=O)NC(=O)NC)S(=O)C1=NC2=C(N1)C=C(C=C2)N",
"CC1=C(N=NC2=C1C(=C(S2)C(=O)NCCOC(=O)N)N)C",
"CC(C(=O)N(C)C1=CC=C(C=C1)S(=O)(=O)N)N2C=NC=N2",
"CS(=O)(=O)C(CCN1C=C(C=... | [
0.07399579882621765,
0.06677240133285522,
0.06508076190948486,
0.05845692381262779,
0.05396689847111702,
0.053875990211963654,
0.053589701652526855,
0.053188007324934006,
0.052703604102134705,
0.0526684932410717,
0.05262462794780731,
0.0524711087346077,
0.05223001539707184,
0.0509053394198... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,890 | test | CC(=O)Nc1ccc(S(=O)(=O)NCCn2cncn2)cc1 | [M+Cl]- | null | null | 344.05896 | 20 | null | null | 45 | 1,725 | 0.056172 | CCN1C(=O)C(C(=O)N(C1=S)CC)C(=O)CN2C=NC=N2 | 0.07913 | [
"CCN1C(=O)C(C(=O)N(C1=S)CC)C(=O)CN2C=NC=N2",
"C1CN(CCC1C(=O)O)C2=NC=C(N=C2)C(=O)NC(=S)N",
"C1=CC=C2C(=C1)C(=CN=C2NN)C(=O)NCCS(=O)(=O)N",
"CC(=O)NC(CCCSC1=NC=NC2=C1NC=N2)C(=O)O",
"CC1=CC(=O)N2C(=N1)SC(=N2)CN3CCNCC3C(=O)O",
"CS(=O)(=O)N1CCN(CC1)C2=NC(=O)NC3=C2C=CC=N3",
"CN(C)S(=O)(=O)C1=CC=C(C=C1)N2C=C(N=... | [
0.07913005352020264,
0.0762091651558876,
0.07194835692644119,
0.07071017473936081,
0.0702873021364212,
0.06900517642498016,
0.06834390759468079,
0.06781293451786041,
0.06746077537536621,
0.0653330460190773,
0.06503675132989883,
0.06480197608470917,
0.06411275267601013,
0.06376446038484573,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,891 | test | CC(=O)Nc1ccc(S(=O)(=O)NCCn2cncn2)cc1 | [M+Cl]- | null | null | 344.05896 | 20 | null | null | 41 | 1,725 | 0.050442 | CCN1C(=O)C(C(=O)N(C1=S)CC)C(=O)CN2C=NC=N2 | 0.078452 | [
"CCN1C(=O)C(C(=O)N(C1=S)CC)C(=O)CN2C=NC=N2",
"C1CN(CCC1C(=O)O)C2=NC=C(N=C2)C(=O)NC(=S)N",
"C1=CC=C2C(=C1)C(=CN=C2NN)C(=O)NCCS(=O)(=O)N",
"C1=CC=C2C(=C1)C=C(N=C2NN)C(=O)NCCS(=O)(=O)N",
"CC1=CC(=O)N2C(=N1)SC(=N2)CN3CCNCC3C(=O)O",
"COC1=C(C=CC(=C1)CNN2CN=NC2=S)OCC(=O)N",
"CN(C)S(=O)(=O)C1=CC=C(C=C1)N2C=C(N... | [
0.0784524530172348,
0.06906476616859436,
0.06829839944839478,
0.06684065610170364,
0.06542226672172546,
0.06153580918908119,
0.05977967381477356,
0.05965772271156311,
0.059127166867256165,
0.05883277952671051,
0.058374084532260895,
0.057653576135635376,
0.057445794343948364,
0.057393085211... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,892 | test | CC(=O)Nc1ccc(S(=O)(=O)NCCn2cncn2)cc1 | [M+Cl]- | null | null | 344.05896 | 60 | null | null | 5 | 1,725 | 0.083696 | CCN1C(=O)C(C(=O)N(C1=S)CC)C(=O)CN2C=NC=N2 | 0.091768 | [
"CCN1C(=O)C(C(=O)N(C1=S)CC)C(=O)CN2C=NC=N2",
"C1=NC2=C(N1)C(=NC=N2)SCCCCC(=O)NCC(=O)O",
"C1=CC=C2C(=C1)C(=CN=C2NN)C(=O)NCCS(=O)(=O)N",
"CC(=O)NC(CCCSC1=NC=NC2=C1NC=N2)C(=O)O",
"CC(=O)Nc1ccc(S(=O)(=O)NCCn2cncn2)cc1",
"CN1C(=NC(=O)C(=O)N1)SCCCN2C=C(C=CC2=O)N",
"C1=CC=C2C(=C1)C=C(N=C2NN)C(=O)NCCS(=O)(=O)N"... | [
0.0917675793170929,
0.08755307644605637,
0.08488008379936218,
0.08382034301757812,
0.08369598537683487,
0.08260052651166916,
0.0799187496304512,
0.079205721616745,
0.07772180438041687,
0.07589644938707352,
0.07487250119447708,
0.07453041523694992,
0.07412391901016235,
0.07350029051303864,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,893 | test | CC(=O)Nc1ccc(S(=O)(=O)NCCn2cncn2)cc1 | [M+H]+ | null | null | 310.09684 | 20 | null | null | 21 | 1,725 | 0.088751 | C1CC2C(=O)N(CC(=O)N2C1)CC3=CSC(=N3)C(=O)NN | 0.100274 | [
"C1CC2C(=O)N(CC(=O)N2C1)CC3=CSC(=N3)C(=O)NN",
"C1=NC2=C(N1)C(=NC=N2)SCCCCC(=O)NCC(=O)O",
"C1CCN(C1)S(=O)(=O)C2=CNC(=C2)C(=O)NC3=NC=CN3",
"C1CNCCC12C(=O)N(C(=O)N2)CC(=O)NC3=NC=CS3",
"CN1C(=NC(=O)C(=O)N1)SCCCN2C=C(C=CC2=O)N",
"C1CN(CCN1C(=O)C2=CN3C=CN=C3C=C2)S(=O)(=O)N",
"CC1=NN=C(S1)NC(=O)CN2C(=O)C3(CCCC... | [
0.10027378797531128,
0.10009101778268814,
0.09724067151546478,
0.09492717683315277,
0.0947239100933075,
0.09439268708229065,
0.09381546080112457,
0.09296029806137085,
0.09290777146816254,
0.09240016341209412,
0.09224221110343933,
0.09194737672805786,
0.09169434756040573,
0.0914767608046531... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,894 | test | CC(=O)Nc1ccc(S(=O)(=O)NCCn2cncn2)cc1 | [M+H]+ | null | null | 310.09684 | 20 | null | null | 54 | 1,725 | 0.082963 | C1CC2C(=O)N(CC(=O)N2C1)CC3=CSC(=N3)C(=O)NN | 0.102974 | [
"C1CC2C(=O)N(CC(=O)N2C1)CC3=CSC(=N3)C(=O)NN",
"C1=NC2=C(N1)C(=NC=N2)SCCCCC(=O)NCC(=O)O",
"C1CCN(C1)S(=O)(=O)C2=CNC(=C2)C(=O)NC3=NC=CN3",
"C1CN(CCN1C(=O)C2=CN3C=CN=C3C=C2)S(=O)(=O)N",
"CC1C(=O)NC(=O)CN1C(=O)CSC2=NN=CN2C3CC3",
"CN1N=C2C=CC=C(C2=N1)S(=O)(=O)NNC(=O)C3CCC3",
"CN1C(=NC(=O)C(=O)N1)SCCCN2C=C(C=... | [
0.10297395288944244,
0.09930232167243958,
0.09928975999355316,
0.09669028222560883,
0.09507632255554199,
0.09497284889221191,
0.09461408108472824,
0.09442232549190521,
0.09434395283460617,
0.09392409026622772,
0.09360235929489136,
0.09273476898670197,
0.09265729039907455,
0.092600017786026... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,895 | test | CC(=O)Nc1ccc(S(=O)(=O)NCCn2cncn2)cc1 | [M+H]+ | null | null | 310.09684 | 60 | null | null | 37 | 1,725 | 0.083626 | C1=NC2=C(N1)C(=NC=N2)SCCCCC(=O)NCC(=O)O | 0.111254 | [
"C1=NC2=C(N1)C(=NC=N2)SCCCCC(=O)NCC(=O)O",
"CN1C=CN=C1SCCNC(=O)CC2=CNC(=O)NC2=O",
"CN1C(=NC(=O)C(=O)N1)SCCCN2C=C(C=CC2=O)N",
"C1CNCCC12C(=O)N(C(=O)N2)CC(=O)NC3=NC=CS3",
"CC1=NC(=NC(=N1)OC)NCNS(=O)(=O)C2=CC=CC=C2",
"C1CC2C(=O)N(CC(=O)N2C1)CC3=CSC(=N3)C(=O)NN",
"CNC1=NC(=CS1)C(=O)NC2CC3C(=O)NCC(=O)N3C2",
... | [
0.111254021525383,
0.10572630912065506,
0.10141219198703766,
0.09982571750879288,
0.0975874662399292,
0.0974869430065155,
0.09731811285018921,
0.09348930418491364,
0.092837855219841,
0.09221605956554413,
0.09182781726121902,
0.0914030522108078,
0.09115627408027649,
0.0910351425409317,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,896 | test | CC(=O)Nc1ccc(S(=O)(=O)NCCn2cncn2)cc1 | [M+H]+ | null | null | 310.09684 | 30 | null | null | 379 | 1,725 | 0.059486 | CCN1C(=O)C(C(=O)N(C1=S)CC)C(=O)CN2C=NC=N2 | 0.101057 | [
"CCN1C(=O)C(C(=O)N(C1=S)CC)C(=O)CN2C=NC=N2",
"C1=CC=C2C(=C1)C(=CN=C2NN)C(=O)NCCS(=O)(=O)N",
"CN(C)S(=O)(=O)C1=CC=C(C=C1)N2C=C(N=C2)C(=O)NN",
"C1CN(CCC1C(=O)O)C2=NC=C(N=C2)C(=O)NC(=S)N",
"CC1=CC(=O)N2C(=N1)SC(=N2)CN3CCNCC3C(=O)O",
"C1=CC=C2C(=C1)C=C(N=C2NN)C(=O)NCCS(=O)(=O)N",
"C1CC1N2C=NN=C2SCC(=O)NC3CC... | [
0.10105694830417633,
0.09780186414718628,
0.09760937094688416,
0.09698847681283951,
0.09406793117523193,
0.09325926750898361,
0.09223957359790802,
0.09084129333496094,
0.09076423197984695,
0.08975087106227875,
0.08953908830881119,
0.08911186456680298,
0.08874733000993729,
0.087915822863578... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,897 | test | CC(=O)Nc1ccc(S(=O)(=O)NCCn2cncn2)cc1 | [M+H]+ | null | null | 310.09684 | 20 | null | null | 461 | 1,725 | 0.049697 | CCN1C(=O)C(C(=O)N(C1=S)CC)C(=O)CN2C=NC=N2 | 0.094477 | [
"CCN1C(=O)C(C(=O)N(C1=S)CC)C(=O)CN2C=NC=N2",
"C1CN(CCC1C(=O)O)C2=NC=C(N=C2)C(=O)NC(=S)N",
"CN1CCN(CC1)C2=NC3=C(S2)C(=O)N(C=N3)CC(=O)O",
"CC1=NN(C2=C1N=C(N2C3CC(=O)NC3)SCC(=O)O)C",
"C1=CC=C2C(=C1)C=C(N=C2NN)C(=O)NCCS(=O)(=O)N",
"CC1=CC(=O)N2C(=N1)SC(=N2)CN3CCNCC3C(=O)O",
"C1=CC=C2C(=C1)C(=CN=C2NN)C(=O)NC... | [
0.09447653591632843,
0.09119225293397903,
0.09088356792926788,
0.09078848361968994,
0.09063869714736938,
0.0900275856256485,
0.08999760448932648,
0.08869916200637817,
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0.08579283952713013,
0.08578738570213318,
0.08550286293029785,
0.08532638847827911,
0.0848086029291153... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,898 | test | O=C(NC1CC1)N1CCC(c2noc(C(F)F)n2)CC1 | [M+H]+ | null | null | 287.13141 | 20 | null | null | 57 | 131 | 0.081453 | C1CC(C2=C3CN(CCC3=NN2CC1O)C(=O)N)(F)F | 0.149864 | [
"C1CC(C2=C3CN(CCC3=NN2CC1O)C(=O)N)(F)F",
"CC1CC2=NN3CCNCC(C3=C2CN1C(=O)O)(F)F",
"C1CC(CN2C(=C3C(=N2)CCN(C3(F)F)C(=O)N)C1)O",
"C1CC1(COC(F)F)C2=NN3CCNCC3=C2C(=O)N",
"C1COC2=C(N1)C=C(C(=C2)C(C(=CN)N)N)OC(F)F",
"C1CCN(CC(C1)(F)F)C2=C(C=NN2C3CC3)[N+](=O)[O-]",
"CN1CCN(C(C1)C2=NC=C(C(=N2)C(F)F)C(=O)O)C",
"... | [
0.1498638093471527,
0.13745033740997314,
0.12872059643268585,
0.12572023272514343,
0.12083709239959717,
0.11914090812206268,
0.1191009134054184,
0.11834503710269928,
0.11821573227643967,
0.11403843760490417,
0.1112995594739914,
0.11113938689231873,
0.11029325425624847,
0.105814129114151,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,899 | test | O=C(NC1CC1)N1CCC(c2noc(C(F)F)n2)CC1 | [M+H]+ | null | null | 287.13141 | 20 | null | null | 43 | 131 | 0.088931 | C1CC(C2=C3CN(CCC3=NN2CC1O)C(=O)N)(F)F | 0.150266 | [
"C1CC(C2=C3CN(CCC3=NN2CC1O)C(=O)N)(F)F",
"CC1CC2=NN3CCNCC(C3=C2CN1C(=O)O)(F)F",
"C1CC(CN2C(=C3C(=N2)CCN(C3(F)F)C(=O)N)C1)O",
"C1CC1(COC(F)F)C2=NN3CCNCC3=C2C(=O)N",
"C1COC2=C(N1)C=C(C(=C2)C(C(=CN)N)N)OC(F)F",
"CN1CCN(C(C1)C2=NC=C(C(=N2)C(F)F)C(=O)O)C",
"C1CC(C2=NC=NN2C1)NC(=O)C(C3(CCC3)O)(F)F",
"C1CCN(... | [
0.15026649832725525,
0.14098456501960754,
0.13001413643360138,
0.1274152249097824,
0.12459156662225723,
0.12204688787460327,
0.11988209187984467,
0.1177436113357544,
0.11758661270141602,
0.115904800593853,
0.11397130787372589,
0.11366766691207886,
0.10979452729225159,
0.1086219921708107,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,900 | test | O=C(NC1CC1)N1CCC(c2noc(C(F)F)n2)CC1 | [M+H]+ | null | null | 287.13141 | 60 | null | null | 9 | 131 | 0.099231 | C1CC1C(=O)N2CCN(CC2)CC3=NC(=NO3)C(F)F | 0.119575 | [
"C1CC1C(=O)N2CCN(CC2)CC3=NC(=NO3)C(F)F",
"C1CC(CN2C(=C3C(=N2)CCN(C3(F)F)C(=O)N)C1)O",
"C1CC(C2=NC=NN2C1)NC(=O)C(C3(CCC3)O)(F)F",
"C1COC2=C(N1)C=C(C(=C2)C(C(=CN)N)N)OC(F)F",
"CC(C)CN=C(NC1=CC2=C(C=C1)OC(O2)(F)F)NN",
"C1COCCC1C2=C(N=NN2CC(CO)(F)F)CC#N",
"C1COC(C1NC(=O)CC2CC(C2)(F)F)C3=NC=NN3",
"C1CC(C2=... | [
0.11957454681396484,
0.10789002478122711,
0.1072126030921936,
0.10594895482063293,
0.10490667074918747,
0.10300436615943909,
0.10297726839780807,
0.09997732937335968,
0.09923051297664642,
0.09896649420261383,
0.09820716828107834,
0.09613154828548431,
0.09572652727365494,
0.0948231443762779... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,901 | test | O=C(NC1CC1)N1CCC(c2noc(C(F)F)n2)CC1 | [M+H]+ | null | null | 287.13141 | 30 | null | null | 77 | 131 | 0.065762 | C1CC(CN2C(=C3C(=N2)CCN(C3(F)F)C(=O)N)C1)O | 0.11252 | [
"C1CC(CN2C(=C3C(=N2)CCN(C3(F)F)C(=O)N)C1)O",
"C1CC(C2=NC=NN2C1)NC(=O)C(C3(CCC3)O)(F)F",
"C1CC(C2=C3CN(CCC3=NN2CC1O)C(=O)N)(F)F",
"CC1=NN(C(C1)(C(F)F)O)C(=O)C(C)N2C=CC(=N2)C",
"C1CC(=O)N(C1)C2CCN(CC2)C3=NOC(=N3)C(F)F",
"C1CC2(CCC1N3C=C(C(=N3)C(F)F)[N+](=O)[O-])CNC2",
"C1CC(CC1NC2=NC=NC3=C2OCCN3)OC(F)F",
... | [
0.11251989006996155,
0.10894020646810532,
0.10874354839324951,
0.09901054948568344,
0.09888101369142532,
0.09830319881439209,
0.09786991775035858,
0.09707606583833694,
0.09586112946271896,
0.0958247035741806,
0.09564366936683655,
0.09552621096372604,
0.0953577533364296,
0.09517744928598404... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,902 | test | O=C(NC1CC1)N1CCC(c2noc(C(F)F)n2)CC1 | [M+H]+ | null | null | 287.13141 | 20 | null | null | 54 | 131 | 0.070976 | CC1CC2=NN3CCNCC(C3=C2CN1C(=O)O)(F)F | 0.117767 | [
"CC1CC2=NN3CCNCC(C3=C2CN1C(=O)O)(F)F",
"C1CC(C2=C3CN(CCC3=NN2CC1O)C(=O)N)(F)F",
"C1CC(CN2C(=C3C(=N2)CCN(C3(F)F)C(=O)N)C1)O",
"C1CC(C2=NC=NN2C1)NC(=O)C(C3(CCC3)O)(F)F",
"CN1CCN(C(C1)C2=NC=C(C(=N2)C(F)F)C(=O)O)C",
"C1COC2=C(N1)C=C(C(=C2)C(C(=CN)N)N)OC(F)F",
"C1CC(C1)(C(=O)O)N2C(=NN=N2)C3CCC(CC3)(F)F",
"... | [
0.11776730418205261,
0.110344298183918,
0.1072620302438736,
0.1065484881401062,
0.10262079536914825,
0.10175445675849915,
0.10138449817895889,
0.10106080025434494,
0.09850025177001953,
0.0969264805316925,
0.09354909509420395,
0.0930316224694252,
0.09244909882545471,
0.09115006029605865,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,903 | test | CN(c1cc(C(F)(F)F)ncc1)C1CCNCC1 | [M+H]+ | null | null | 260.13691 | 20 | null | null | 975 | 1,141 | 0.009131 | C1CC2CC(CC1N2CC(F)(F)F)N3C=CC=N3 | 0.088963 | [
"C1CC2CC(CC1N2CC(F)(F)F)N3C=CC=N3",
"C1CN(CCC12C3=CC=CN3CCN2)C(F)(F)F",
"C1CC2=C(C=NN2C1)CNC3CC(C3)C(F)(F)F",
"C1CNCCC12C3=CC=C(N3CCN2)C(F)(F)F",
"C1CC2CC1CC2NC3=NN(C=C3)CC(F)(F)F",
"C1CN(CCN1CC(F)(F)F)NC2=CC=CC=C2",
"C1CCC(C1)N2C3=C(CNCC3)N=C2C(F)(F)F",
"CN1C(=C(C=N1)C(F)(F)F)CC2CC3(C2)CNC3",
"C1CC... | [
0.08896341919898987,
0.0852036103606224,
0.08278559148311615,
0.0822010487318039,
0.08143886178731918,
0.07852788269519806,
0.07760488241910934,
0.07583961635828018,
0.0754598081111908,
0.07526650279760361,
0.07502926886081696,
0.07412856817245483,
0.07390271872282028,
0.07386268675327301,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,904 | test | CN(c1cc(C(F)(F)F)ncc1)C1CCNCC1 | [M+H]+ | null | null | 260.13691 | 20 | null | null | 871 | 1,141 | 0.011122 | C1CC2CC(CC1N2CC(F)(F)F)N3C=CC=N3 | 0.071955 | [
"C1CC2CC(CC1N2CC(F)(F)F)N3C=CC=N3",
"C1CC2=C(C=NN2C1)CNC3CC(C3)C(F)(F)F",
"C1CN(CCC12C3=CC=CN3CCN2)C(F)(F)F",
"C1CC2CC1CC2NC3=NN(C=C3)CC(F)(F)F",
"C1CNCCC12C3=CC=C(N3CCN2)C(F)(F)F",
"C1CCC(C1)N2C3=C(CNCC3)N=C2C(F)(F)F",
"C1CN(CCN1CC(F)(F)F)NC2=CC=CC=C2",
"CCC1=NC2=C(N1C3(CC3)C(F)(F)F)CCNC2",
"C1CC(C... | [
0.0719551220536232,
0.07143356651067734,
0.06844651699066162,
0.0673748329281807,
0.06622803211212158,
0.06587214022874832,
0.06328992545604706,
0.062720887362957,
0.06257697194814682,
0.062442224472761154,
0.060387276113033295,
0.06011798605322838,
0.06002090498805046,
0.05998646467924118... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,905 | test | CN(c1cc(C(F)(F)F)ncc1)C1CCNCC1 | [M+H]+ | null | null | 260.13691 | 60 | null | null | 2 | 1,141 | 0.02471 | C1CNCCC1C2=CN=CN2C3(CC3)C(F)(F)F | 0.027764 | [
"C1CNCCC1C2=CN=CN2C3(CC3)C(F)(F)F",
"CN(c1cc(C(F)(F)F)ncc1)C1CCNCC1",
"C1CCN(C1)C2=C(C=CC=N2)CC(C(F)(F)F)N",
"C1CCN(CC1)C2=C(C=CC=N2)C(C(F)(F)F)N",
"CC1(CCNC1)C2=CN=CN2C3(CC3)C(F)(F)F",
"C1CCN(CC1)C2=C(C=CC(=N2)C(F)(F)F)CN",
"C1CCN(CC1)C2=C(N=CC(=C2)C(F)(F)F)CN",
"C1CCN(C1)C2=C(C=CC=N2)C(CN)C(F)(F)F",... | [
0.027764251455664635,
0.02470979653298855,
0.011024987325072289,
0.010803449898958206,
0.010326501913368702,
0.008355434983968735,
0.008121192455291748,
0.007710659876465797,
0.007656781934201717,
0.007209884934127331,
0.00397295318543911,
0.0031114937737584114,
0.002369202673435211,
0.001... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,906 | test | CN(c1cc(C(F)(F)F)ncc1)C1CCNCC1 | [M+H]+ | null | null | 260.13691 | 30 | null | null | 1,118 | 1,141 | 0.00992 | C1CN(CCN1CC(F)(F)F)NC2=CC=CC=C2 | 0.089966 | [
"C1CN(CCN1CC(F)(F)F)NC2=CC=CC=C2",
"C1CN(CCN1CC(F)(F)F)C2=CC=CC(=C2)N",
"CN1C2=C(C=N1)C(CCC2)NC3(CC3)C(F)(F)F",
"C1CN(CCN1CCN)C2=CC(=C(C=C2F)F)F",
"C1CC2CC1CC2NC3=NN(C=C3)CC(F)(F)F",
"C1CC2CC(CC1N2CC(F)(F)F)N3C=CC=N3",
"C1CN(CCN1CC(F)(F)F)C2=CC=C(C=C2)N",
"CCN(CCNC1=NC(=C(C=C1F)F)F)C2CC2",
"C1CC2CC1... | [
0.08996571600437164,
0.08177634328603745,
0.0806175023317337,
0.08023826032876968,
0.08020354062318802,
0.08009033650159836,
0.07794922590255737,
0.07765518873929977,
0.07653350383043289,
0.07588900625705719,
0.07510630041360855,
0.0747438445687294,
0.07411682605743408,
0.07397628575563431... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,907 | test | CN(c1cc(C(F)(F)F)ncc1)C1CCNCC1 | [M+H]+ | null | null | 260.13691 | 20 | null | null | 1,132 | 1,141 | 0.007726 | C1CN(CCN1CC(F)(F)F)NC2=CC=CC=C2 | 0.093295 | [
"C1CN(CCN1CC(F)(F)F)NC2=CC=CC=C2",
"C1CN(CCN1CC(F)(F)F)C2=CC=CC(=C2)N",
"CCN(CCNC1=NC(=C(C=C1F)F)F)C2CC2",
"C1CN(CCN1CCN)C2=CC(=C(C=C2F)F)F",
"CN1C2=C(C=N1)C(CCC2)NC3(CC3)C(F)(F)F",
"C1CN(CCN1CC(F)(F)F)C2=CC=C(C=C2)N",
"C1CC2CC1CC2NC3=NN(C=C3)CC(F)(F)F",
"C1CN(CCN1CCN)C2=C(C=C(C=C2F)F)F",
"C1CC2CC(C... | [
0.09329473227262497,
0.08444694429636002,
0.08394422382116318,
0.08383220434188843,
0.0824156105518341,
0.08058835566043854,
0.08018063008785248,
0.0800817683339119,
0.07873065024614334,
0.07773095369338989,
0.0774434506893158,
0.07660788297653198,
0.07551991939544678,
0.07529941946268082,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,908 | test | CN(c1cc(C(F)(F)F)ncc1)C1CCNCC1 | [M+H]+ | null | null | 260.13691 | 60 | null | null | 2 | 1,141 | 0.024463 | C1CNCCC1C2=CN=CN2C3(CC3)C(F)(F)F | 0.028005 | [
"C1CNCCC1C2=CN=CN2C3(CC3)C(F)(F)F",
"CN(c1cc(C(F)(F)F)ncc1)C1CCNCC1",
"C1CCN(C1)C2=C(C=CC=N2)CC(C(F)(F)F)N",
"C1CCN(CC1)C2=C(C=CC=N2)C(C(F)(F)F)N",
"CC1(CCNC1)C2=CN=CN2C3(CC3)C(F)(F)F",
"C1CCN(CC1)C2=C(C=CC(=N2)C(F)(F)F)CN",
"C1CCN(CC1)C2=C(N=CC(=C2)C(F)(F)F)CN",
"CC.CC(C1=C(C=CC2=C1N=CN2)C(F)(F)F)N",... | [
0.028005041182041168,
0.024463050067424774,
0.01103880163282156,
0.010812213644385338,
0.010677795857191086,
0.008375125005841255,
0.008281227201223373,
0.00802015233784914,
0.007868438959121704,
0.007493910379707813,
0.004257289692759514,
0.0033793188631534576,
0.0025043152272701263,
0.00... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,909 | test | CN(c1cc(C(F)(F)F)ncc1)C1CCNCC1 | [M+H]+ | null | null | 260.13691 | 30 | null | null | 1,118 | 1,141 | 0.009918 | C1CN(CCN1CC(F)(F)F)NC2=CC=CC=C2 | 0.089966 | [
"C1CN(CCN1CC(F)(F)F)NC2=CC=CC=C2",
"C1CN(CCN1CC(F)(F)F)C2=CC=CC(=C2)N",
"CN1C2=C(C=N1)C(CCC2)NC3(CC3)C(F)(F)F",
"C1CN(CCN1CCN)C2=CC(=C(C=C2F)F)F",
"C1CC2CC1CC2NC3=NN(C=C3)CC(F)(F)F",
"C1CC2CC(CC1N2CC(F)(F)F)N3C=CC=N3",
"C1CN(CCN1CC(F)(F)F)C2=CC=C(C=C2)N",
"CCN(CCNC1=NC(=C(C=C1F)F)F)C2CC2",
"C1CC2CC1... | [
0.08996586501598358,
0.08177582919597626,
0.0806160420179367,
0.08023682236671448,
0.08020313829183578,
0.08008990436792374,
0.07794863730669022,
0.07765376567840576,
0.07653334736824036,
0.07588943094015121,
0.0751056969165802,
0.0747431293129921,
0.07411529123783112,
0.07397531718015671,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,910 | test | CN(c1cc(C(F)(F)F)ncc1)C1CCNCC1 | [M+H]+ | null | null | 260.13691 | 20 | null | null | 1,132 | 1,141 | 0.00764 | C1CN(CCN1CC(F)(F)F)NC2=CC=CC=C2 | 0.093255 | [
"C1CN(CCN1CC(F)(F)F)NC2=CC=CC=C2",
"C1CN(CCN1CC(F)(F)F)C2=CC=CC(=C2)N",
"CCN(CCNC1=NC(=C(C=C1F)F)F)C2CC2",
"C1CN(CCN1CCN)C2=CC(=C(C=C2F)F)F",
"CN1C2=C(C=N1)C(CCC2)NC3(CC3)C(F)(F)F",
"C1CN(CCN1CC(F)(F)F)C2=CC=C(C=C2)N",
"C1CC2CC1CC2NC3=NN(C=C3)CC(F)(F)F",
"C1CN(CCN1CCN)C2=C(C=C(C=C2F)F)F",
"C1CC2CC(C... | [
0.09325481951236725,
0.08440405130386353,
0.08391617983579636,
0.0837513729929924,
0.08238741755485535,
0.08054766058921814,
0.0801369771361351,
0.08002033084630966,
0.0786798819899559,
0.07770057022571564,
0.07739266753196716,
0.076549232006073,
0.0754728615283966,
0.07526799291372299,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,911 | test | CN(c1ccnc(C(F)(F)F)c1)C1CCNCC1 | [M+H]+ | null | null | 260.13691 | 20 | null | null | 979 | 1,141 | 0.00573 | C1CC2CC(CC1N2CC(F)(F)F)N3C=CC=N3 | 0.086448 | [
"C1CC2CC(CC1N2CC(F)(F)F)N3C=CC=N3",
"C1CN(CCC12C3=CC=CN3CCN2)C(F)(F)F",
"C1CC2=C(C=NN2C1)CNC3CC(C3)C(F)(F)F",
"C1CNCCC12C3=CC=C(N3CCN2)C(F)(F)F",
"C1CC2CC1CC2NC3=NN(C=C3)CC(F)(F)F",
"C1CCC(C1)N2C3=C(CNCC3)N=C2C(F)(F)F",
"C1CN(CCN1CC(F)(F)F)NC2=CC=CC=C2",
"C1CC(C1)CN2C3=C(CNCC3)N=C2C(F)(F)F",
"CN1C(=... | [
0.08644848316907883,
0.08463552594184875,
0.0796516165137291,
0.07945214211940765,
0.07908911257982254,
0.07772687077522278,
0.07629071921110153,
0.07414025813341141,
0.07251004129648209,
0.07238870859146118,
0.07146257162094116,
0.07139844447374344,
0.0709187313914299,
0.07078468054533005... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,912 | test | CN(c1ccnc(C(F)(F)F)c1)C1CCNCC1 | [M+H]+ | null | null | 260.13691 | 20 | null | null | 821 | 1,141 | 0.010482 | C1CC2CC(CC1N2CC(F)(F)F)N3C=CC=N3 | 0.064128 | [
"C1CC2CC(CC1N2CC(F)(F)F)N3C=CC=N3",
"C1CC2=C(C=NN2C1)CNC3CC(C3)C(F)(F)F",
"C1CN(CCC12C3=CC=CN3CCN2)C(F)(F)F",
"C1CC2CC1CC2NC3=NN(C=C3)CC(F)(F)F",
"C1CCC(C1)N2C3=C(CNCC3)N=C2C(F)(F)F",
"C1CN(CCN1CC(F)(F)F)NC2=CC=CC=C2",
"C1CC(C1)CN2C3=C(CNCC3)N=C2C(F)(F)F",
"CCC1=NC2=C(N1C3(CC3)C(F)(F)F)CCNC2",
"C1CN... | [
0.06412793695926666,
0.06272321939468384,
0.061840951442718506,
0.06174946948885918,
0.06098484992980957,
0.0594758503139019,
0.05606698989868164,
0.05565377697348595,
0.05552191287279129,
0.055433887988328934,
0.05542071908712387,
0.055202826857566833,
0.05499473214149475,
0.0546406768262... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,913 | test | CN(c1ccnc(C(F)(F)F)c1)C1CCNCC1 | [M+H]+ | null | null | 260.13691 | 30 | null | null | 1,058 | 1,141 | 0.013069 | C1CN(CCN1CC(F)(F)F)NC2=CC=CC=C2 | 0.084393 | [
"C1CN(CCN1CC(F)(F)F)NC2=CC=CC=C2",
"C1CN(CCN1CC(F)(F)F)C2=CC=CC(=C2)N",
"C1CC2CC1CC2NC3=NN(C=C3)CC(F)(F)F",
"CN1C2=C(C=N1)C(CCC2)NC3(CC3)C(F)(F)F",
"C1CC2CC(CC1N2CC(F)(F)F)N3C=CC=N3",
"C1CN(CCN1CCN)C2=CC(=C(C=C2F)F)F",
"C1CC2CC1CC2NC3=CN(N=C3)CC(F)(F)F",
"C1CN(CCN1CC(F)(F)F)C2=CC=C(C=C2)N",
"CCN(CCN... | [
0.08439336717128754,
0.07529004663228989,
0.07438071817159653,
0.07426021993160248,
0.07335641980171204,
0.07244770228862762,
0.0715164914727211,
0.0712927058339119,
0.0711357370018959,
0.07107805460691452,
0.06940837949514389,
0.0689094215631485,
0.06867792457342148,
0.06763873994350433,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,914 | test | CN(c1ccnc(C(F)(F)F)c1)C1CCNCC1 | [M+H]+ | null | null | 260.13691 | 60 | null | null | 2 | 1,141 | 0.026202 | C1CNCCC1C2=CN=CN2C3(CC3)C(F)(F)F | 0.028646 | [
"C1CNCCC1C2=CN=CN2C3(CC3)C(F)(F)F",
"CN(c1ccnc(C(F)(F)F)c1)C1CCNCC1",
"C1CCN(CC1)C2=C(C=CC=N2)C(C(F)(F)F)N",
"C1CCN(C1)C2=C(C=CC=N2)CC(C(F)(F)F)N",
"C1CCN(CC1)C2=C(C=CC(=N2)C(F)(F)F)CN",
"C1CCN(C1)C2=C(C=CC=N2)C(CN)C(F)(F)F",
"C1CN(CCN1)C2=CC=CC=C2C(C(F)(F)F)N",
"C1CC2=C(C=NN2C1)CNC3CC(C3)C(F)(F)F",
... | [
0.028646232560276985,
0.02620202675461769,
0.018504207953810692,
0.01795940473675728,
0.013892436400055885,
0.011373545974493027,
0.00910626258701086,
0.008711122907698154,
0.00863683968782425,
0.008490083739161491,
0.0073151737451553345,
0.006994135677814484,
0.00654633529484272,
0.006474... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,915 | test | CN(c1ccnc(C(F)(F)F)c1)C1CCNCC1 | [M+H]+ | null | null | 260.13691 | 15 | null | null | 1,078 | 1,141 | 0.013804 | C1CN(CCN1CC(F)(F)F)NC2=CC=CC=C2 | 0.089346 | [
"C1CN(CCN1CC(F)(F)F)NC2=CC=CC=C2",
"C1CN(CCN1CC(F)(F)F)C2=CC=CC(=C2)N",
"CN1C2=C(C=N1)C(CCC2)NC3(CC3)C(F)(F)F",
"CCN(CCNC1=NC(=C(C=C1F)F)F)C2CC2",
"C1CC2CC1CC2NC3=NN(C=C3)CC(F)(F)F",
"C1CN(CCN1CCN)C2=CC(=C(C=C2F)F)F",
"C1CC2CC1CC2NC3=CN(N=C3)CC(F)(F)F",
"C1CN(CCN1CC(F)(F)F)C2=CC=C(C=C2)N",
"C1CC2CC(... | [
0.08934597671031952,
0.07939718663692474,
0.0793582946062088,
0.07916588336229324,
0.07728292047977448,
0.07595101743936539,
0.07568719238042831,
0.07549943029880524,
0.07523871213197708,
0.073118656873703,
0.0726061537861824,
0.07246901839971542,
0.07118119299411774,
0.07112740725278854,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,916 | test | CN(c1ccnc(C(F)(F)F)c1)C1CCNCC1 | [M+H]+ | null | null | 260.13691 | 20 | null | null | 1,083 | 1,141 | 0.014538 | C1CN(CCN1CC(F)(F)F)NC2=CC=CC=C2 | 0.090239 | [
"C1CN(CCN1CC(F)(F)F)NC2=CC=CC=C2",
"C1CN(CCN1CC(F)(F)F)C2=CC=CC(=C2)N",
"CCN(CCNC1=NC(=C(C=C1F)F)F)C2CC2",
"CN1C2=C(C=N1)C(CCC2)NC3(CC3)C(F)(F)F",
"C1CN(CCN1CCN)C2=CC(=C(C=C2F)F)F",
"C1CC2CC1CC2NC3=NN(C=C3)CC(F)(F)F",
"C1CN(CCN1CC(F)(F)F)C2=CC=C(C=C2)N",
"C1CC2CC(CC1N2CC(F)(F)F)N3C=CC=N3",
"C1CC2CC1... | [
0.09023859351873398,
0.08056110143661499,
0.08045990020036697,
0.08003322780132294,
0.07833545655012131,
0.07778913527727127,
0.076542429625988,
0.07597407698631287,
0.07589050382375717,
0.07475034147500992,
0.07462166249752045,
0.07241813838481903,
0.07234635204076767,
0.07216962426900864... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,917 | test | CN(c1ccnc(C(F)(F)F)c1)C1CCNCC1 | [M+H]+ | null | null | 260.13691 | 20 | null | null | 1,093 | 1,141 | 0.013565 | C1CN(CCN1CC(F)(F)F)NC2=CC=CC=C2 | 0.090923 | [
"C1CN(CCN1CC(F)(F)F)NC2=CC=CC=C2",
"CCN(CCNC1=NC(=C(C=C1F)F)F)C2CC2",
"C1CN(CCN1CC(F)(F)F)C2=CC=CC(=C2)N",
"CN1C2=C(C=N1)C(CCC2)NC3(CC3)C(F)(F)F",
"C1CN(CCN1CCN)C2=CC(=C(C=C2F)F)F",
"C1CC2CC1CC2NC3=NN(C=C3)CC(F)(F)F",
"C1CN(CCN1CC(F)(F)F)C2=CC=C(C=C2)N",
"C1CC2CC(CC1N2CC(F)(F)F)N3C=CC=N3",
"C1CC2CC1... | [
0.090923011302948,
0.08140531182289124,
0.0813775286078453,
0.08090925961732864,
0.07886100560426712,
0.07837692648172379,
0.07747653126716614,
0.07667817175388336,
0.07653498649597168,
0.07537713646888733,
0.07434279471635818,
0.07339389622211456,
0.07304943352937698,
0.07299789786338806,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,918 | test | CN(c1ccnc(C(F)(F)F)c1)C1CCNCC1 | [M+H]+ | null | null | 260.13691 | 60 | null | null | 2 | 1,141 | 0.024475 | C1CNCCC1C2=CN=CN2C3(CC3)C(F)(F)F | 0.028694 | [
"C1CNCCC1C2=CN=CN2C3(CC3)C(F)(F)F",
"CN(c1ccnc(C(F)(F)F)c1)C1CCNCC1",
"C1CCN(CC1)C2=C(C=CC=N2)C(C(F)(F)F)N",
"C1CCN(C1)C2=C(C=CC=N2)CC(C(F)(F)F)N",
"C1CCN(CC1)C2=C(C=CC(=N2)C(F)(F)F)CN",
"C1CCN(C1)C2=C(C=CC=N2)C(CN)C(F)(F)F",
"CC1(CCNC1)C2=CN=CN2C3(CC3)C(F)(F)F",
"C1CCN(CC1)C2=C(N=CC(=C2)C(F)(F)F)CN",... | [
0.028694462031126022,
0.024475114420056343,
0.017441168427467346,
0.016904015094041824,
0.012899876572191715,
0.010914379730820656,
0.009002837352454662,
0.008265420794487,
0.007762347348034382,
0.006793821230530739,
0.006551045924425125,
0.006156556308269501,
0.0058006951585412025,
0.0057... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,919 | test | CC(C)(C)OC(=O)N1CCC(=O)C(C(=O)C(F)(F)F)C1 | [M-H]- | null | null | 294.09587 | 20 | null | null | 54 | 219 | 0.052602 | CC(C)(C)OC(=O)N1C(CC2C1C2C(F)(F)F)C(=O)O | 0.106625 | [
"CC(C)(C)OC(=O)N1C(CC2C1C2C(F)(F)F)C(=O)O",
"CC(C)(C)OC(=O)N1CC2C(C2C(F)(F)F)C1C(=O)O",
"CC(C)(C)OC(=O)N1CCC2C1C2(C(=O)O)C(F)(F)F",
"C1CC2(C1)CC(CCO2)C(C(=O)O)NC(=O)C(F)(F)F",
"C1CC(C1)OC(=O)N2CCC(CC2C(=O)O)C(F)(F)F",
"CC(C)(C)OC(=O)N1CC2(CC2(C1)C(F)(F)F)C(=O)O",
"CC(C)(C)OC(=O)N1CC2(CC2C1C(=O)O)C(F)(F)... | [
0.10662537813186646,
0.10205180197954178,
0.09973108023405075,
0.09638869762420654,
0.09056191891431808,
0.09043204039335251,
0.08981195092201233,
0.08828173577785492,
0.08544564992189407,
0.07975895702838898,
0.07918739318847656,
0.07882919907569885,
0.07815375924110413,
0.076503284275531... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,920 | test | CC(C)(C)OC(=O)N1CCC(=O)C(C(=O)C(F)(F)F)C1 | [M-H]- | null | null | 294.09587 | 20 | null | null | 63 | 219 | 0.040939 | CC(C)(C)OC(=O)N1C(CC2C1C2C(F)(F)F)C(=O)O | 0.116785 | [
"CC(C)(C)OC(=O)N1C(CC2C1C2C(F)(F)F)C(=O)O",
"CC(C)(C)OC(=O)N1CC2C(C2C(F)(F)F)C1C(=O)O",
"CC(C)(C)OC(=O)N1CCC2C1C2(C(=O)O)C(F)(F)F",
"C1CC2(C1)CC(CCO2)C(C(=O)O)NC(=O)C(F)(F)F",
"CC(C)(C)OC(=O)N1CC2(CC2C1C(=O)O)C(F)(F)F",
"CC(C)(C)OC(=O)N1CC2(CC2(C1)C(F)(F)F)C(=O)O",
"CC(C)(C)OC(=O)N1C(C2CC1(C2)C(=O)O)C(F... | [
0.11678469181060791,
0.11088863015174866,
0.10369511693716049,
0.09407433867454529,
0.09368464350700378,
0.09233102947473526,
0.0904705747961998,
0.08619263023138046,
0.08134390413761139,
0.08104211837053299,
0.07772025465965271,
0.07572086155414581,
0.07403476536273956,
0.0730245932936668... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,921 | test | CC(C)(C)OC(=O)N1CCC(=O)C(C(=O)C(F)(F)F)C1 | [M-H]- | null | null | 294.09587 | 30 | null | null | 83 | 219 | 0.039313 | CC(C)(C)OC(=O)N1CCC2C1C2(C(=O)O)C(F)(F)F | 0.101096 | [
"CC(C)(C)OC(=O)N1CCC2C1C2(C(=O)O)C(F)(F)F",
"CC(C)(C)OC(=O)N1CC2(CC2(C1)C(F)(F)F)C(=O)O",
"C1CC(C1)OC(=O)N2CCC(CC2C(=O)O)C(F)(F)F",
"C1COCCC1C2CN(CC2C(=O)O)C(=O)C(F)(F)F",
"CCOC(=O)C1(CC1C(=O)C(F)(F)F)N2CCOCC2",
"C1CC(OC2(C1)CCN(CC2)C(=O)C(F)(F)F)C(=O)O",
"C1CC(OC1C2CCN(CC2)C(=O)C(F)(F)F)C(=O)O",
"CC(... | [
0.1010955423116684,
0.09442323446273804,
0.09325536340475082,
0.09217551350593567,
0.09069385379552841,
0.09068426489830017,
0.08978398889303207,
0.08766189217567444,
0.08730592578649521,
0.08518236130475998,
0.08514916151762009,
0.08344455063343048,
0.08343096822500229,
0.0802825540304184... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,922 | test | CC(C)(C)OC(=O)N1CCC(=O)C(C(=O)C(F)(F)F)C1 | [M-H]- | null | null | 294.09587 | 60 | null | null | 35 | 219 | 0.059895 | CC(C)(C)OC(=O)N1CCC2C1C2(C(=O)O)C(F)(F)F | 0.094061 | [
"CC(C)(C)OC(=O)N1CCC2C1C2(C(=O)O)C(F)(F)F",
"CC(C)(C)OC(=O)N1CC2(CC2(C1)C(F)(F)F)C(=O)O",
"C1CC(C1)OC(=O)N2CCC(CC2C(=O)O)C(F)(F)F",
"CC(C)(C)OC(=O)N1C(CC2C1C2C(F)(F)F)C(=O)O",
"C1CC2(C1)CC(CCO2)C(C(=O)O)NC(=O)C(F)(F)F",
"C1COCCC1C2CN(CC2C(=O)O)C(=O)C(F)(F)F",
"CC(C)(C)OC(=O)N1CC2(CC2C1C(=O)O)C(F)(F)F",
... | [
0.09406067430973053,
0.0878460705280304,
0.08711564540863037,
0.0860322117805481,
0.08538880199193954,
0.08189906924962997,
0.08150698989629745,
0.08145986497402191,
0.08051809668540955,
0.07648811489343643,
0.07636041194200516,
0.07581795752048492,
0.07540935277938843,
0.07361222058534622... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,923 | test | CC(C)(C)OC(=O)N1CCC(=O)C(C(=O)C(F)(F)F)C1 | [M-H]- | null | null | 294.09587 | 20 | null | null | 96 | 219 | 0.009402 | CC(C)(C)OC(=O)N1C(CC2C1C2C(F)(F)F)C(=O)O | 0.122884 | [
"CC(C)(C)OC(=O)N1C(CC2C1C2C(F)(F)F)C(=O)O",
"CC(C)(C)OC(=O)N1CCC2C1C2(C(=O)O)C(F)(F)F",
"CC(C)(C)OC(=O)N1CC2C(C2C(F)(F)F)C1C(=O)O",
"CC(C)(C)OC(=O)N1CC2(CC2C1C(=O)O)C(F)(F)F",
"CC(C)(C)OC(=O)N1CC2(CC2(C1)C(F)(F)F)C(=O)O",
"CC(C)(C)OC(=O)N1C(C2CC1(C2)C(=O)O)C(F)(F)F",
"CC(C)(C)OC(=O)N1CC2(CC1(C2)C(=O)O)C... | [
0.12288415431976318,
0.11873733252286911,
0.11430362612009048,
0.11380089074373245,
0.11250963062047958,
0.10801628232002258,
0.10444866865873337,
0.09925128519535065,
0.09625337272882462,
0.09248150140047073,
0.09123861789703369,
0.09092620015144348,
0.08828990161418915,
0.088156543672084... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,924 | test | CC(C)(C)OC(=O)N1CCC(=O)C(C(=O)C(F)(F)F)C1 | [M-H]- | null | null | 294.09587 | 45 | null | null | 51 | 219 | 0.053905 | CC(C)(C)OC(=O)N1CCC2C1C2(C(=O)O)C(F)(F)F | 0.097415 | [
"CC(C)(C)OC(=O)N1CCC2C1C2(C(=O)O)C(F)(F)F",
"CC(C)(C)OC(=O)N1CC2(CC2(C1)C(F)(F)F)C(=O)O",
"C1CC(C1)OC(=O)N2CCC(CC2C(=O)O)C(F)(F)F",
"CC(C)(C)OC(=O)N1C(CC2C1C2C(F)(F)F)C(=O)O",
"C1CC2(C1)CC(CCO2)C(C(=O)O)NC(=O)C(F)(F)F",
"C1COCCC1C2CN(CC2C(=O)O)C(=O)C(F)(F)F",
"CC(C)(C)OC(=O)N1CC2(CC2C1C(=O)O)C(F)(F)F",
... | [
0.09741517156362534,
0.08973702788352966,
0.08836111426353455,
0.08760301023721695,
0.08682647347450256,
0.0844091847538948,
0.08395086973905563,
0.08208554983139038,
0.08193705230951309,
0.07932104915380478,
0.0781450867652893,
0.07754413038492203,
0.07634970545768738,
0.0759928822517395,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,925 | test | CC(C)(C)OC(=O)N1CCC(=O)C(C(=O)C(F)(F)F)C1 | [M-H]- | null | null | 294.09587 | 20 | null | null | 96 | 219 | 0.009517 | CC(C)(C)OC(=O)N1C(CC2C1C2C(F)(F)F)C(=O)O | 0.122917 | [
"CC(C)(C)OC(=O)N1C(CC2C1C2C(F)(F)F)C(=O)O",
"CC(C)(C)OC(=O)N1CCC2C1C2(C(=O)O)C(F)(F)F",
"CC(C)(C)OC(=O)N1CC2C(C2C(F)(F)F)C1C(=O)O",
"CC(C)(C)OC(=O)N1CC2(CC2C1C(=O)O)C(F)(F)F",
"CC(C)(C)OC(=O)N1CC2(CC2(C1)C(F)(F)F)C(=O)O",
"CC(C)(C)OC(=O)N1C(C2CC1(C2)C(=O)O)C(F)(F)F",
"CC(C)(C)OC(=O)N1CC2(CC1(C2)C(=O)O)C... | [
0.1229168102145195,
0.1188194528222084,
0.11431975662708282,
0.11382259428501129,
0.11255735903978348,
0.1080242171883583,
0.10446228832006454,
0.09926262497901917,
0.09624435007572174,
0.09241800010204315,
0.09114930778741837,
0.09097468107938766,
0.08827056735754013,
0.08814486861228943,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,926 | test | CC(C)(C)OC(=O)N1CCC(=O)C(C(=O)C(F)(F)F)C1 | [M-H]- | null | null | 294.09587 | 60 | null | null | 33 | 219 | 0.057667 | CC(C)(C)OC(=O)N1CCC2C1C2(C(=O)O)C(F)(F)F | 0.094235 | [
"CC(C)(C)OC(=O)N1CCC2C1C2(C(=O)O)C(F)(F)F",
"CC(C)(C)OC(=O)N1C(CC2C1C2C(F)(F)F)C(=O)O",
"CC(C)(C)OC(=O)N1CC2(CC2(C1)C(F)(F)F)C(=O)O",
"C1CC(C1)OC(=O)N2CCC(CC2C(=O)O)C(F)(F)F",
"C1CC2(C1)CC(CCO2)C(C(=O)O)NC(=O)C(F)(F)F",
"CC(C)(C)OC(=O)N1CC2C(C2C(F)(F)F)C1C(=O)O",
"CC(C)(C)OC(=O)N1CC2(CC2C1C(=O)O)C(F)(F)... | [
0.09423480927944183,
0.08712161332368851,
0.08694078028202057,
0.08523942530155182,
0.08437350392341614,
0.08249776065349579,
0.08115354925394058,
0.08011529594659805,
0.07836545258760452,
0.07607008516788483,
0.07446551322937012,
0.07373413443565369,
0.07335164397954941,
0.072992600500583... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,927 | test | CCCN(CC(=O)O)S(=O)(=O)c1cc(F)c(OC)cc1 | [M-H]- | null | null | 304.06605 | 20 | null | null | 33 | 421 | 0.077274 | CC1(OC(C2=C(O1)C=CC(=C2)F)CCOS(=O)(=O)N)C | 0.104934 | [
"CC1(OC(C2=C(O1)C=CC(=C2)F)CCOS(=O)(=O)N)C",
"COCCCCNS(=O)(=O)C1=CC(=C(C=C1)F)C(=O)O",
"CS(=O)(=O)C1=CC2=C(C(=C1)F)OCC(O2)CNCCO",
"C1COC(CO1)CNS(=O)(=O)C2=CC(=C(C=C2)F)CO",
"CC1=C(C(=O)N(C1=O)OS(=O)(=O)C2CCC(CC2)F)C",
"COCCCCNS(=O)(=O)C1=C(C=C(C=C1)C(=O)O)F",
"COCCCCNS(=O)(=O)C1=C(C=CC(=C1)C(=O)O)F",
... | [
0.10493394732475281,
0.10127906501293182,
0.09932677447795868,
0.09892812371253967,
0.09540367126464844,
0.09452380239963531,
0.09425158053636551,
0.09337683767080307,
0.09259893000125885,
0.09258465468883514,
0.08943580836057663,
0.08919019997119904,
0.0889645591378212,
0.0881774276494979... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,928 | test | CCCN(CC(=O)O)S(=O)(=O)c1cc(F)c(OC)cc1 | [M-H]- | null | null | 304.06605 | 20 | null | null | 11 | 421 | 0.085007 | CS(=O)(=O)C1=CC2=C(C(=C1)F)OCC(O2)CNCCO | 0.11764 | [
"CS(=O)(=O)C1=CC2=C(C(=C1)F)OCC(O2)CNCCO",
"CC1(OC(C2=C(O1)C=CC(=C2)F)CCOS(=O)(=O)N)C",
"COC1=CC(=C(C=C1S(=O)(=O)N2CCOCC2)OC)F",
"COC1=CC(=C(C=C1OC)S(=O)(=O)N2CCCCO2)F",
"CC1=C(C(=O)N(C1=O)OS(=O)(=O)C2CCC(CC2)F)C",
"C1CNCCC1CC2=C(C(=C(C=C2)O)F)OS(=O)(=O)O",
"COC1=CC(=C(C=C1OC)S(=O)(=O)N2CCOCC2)F",
"C1... | [
0.11764004081487656,
0.11701304465532303,
0.09851592034101486,
0.09717825055122375,
0.09617435932159424,
0.09460131824016571,
0.09249284863471985,
0.08971589803695679,
0.08675536513328552,
0.08625490218400955,
0.08500704914331436,
0.08498868346214294,
0.08489260077476501,
0.082851625978946... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,929 | test | CCCN(CC(=O)O)S(=O)(=O)c1cc(F)c(OC)cc1 | [M-H]- | null | null | 304.06605 | 60 | null | null | 27 | 421 | 0.09004 | C1COC(CO1)CNS(=O)(=O)C2=CC(=C(C=C2)F)CO | 0.11107 | [
"C1COC(CO1)CNS(=O)(=O)C2=CC(=C(C=C2)F)CO",
"COCCCCNS(=O)(=O)C1=CC(=C(C=C1)F)C(=O)O",
"C1COC(CO1)CNS(=O)(=O)C2=C(C=CC(=C2)F)CO",
"COCCCCNS(=O)(=O)C1=C(C=CC(=C1)C(=O)O)F",
"COCCCNS(=O)(=O)C1=C(C=CC(=C1)F)C(=O)OC",
"COCCCCNS(=O)(=O)C1=C(C=C(C=C1)C(=O)O)F",
"CCCOCCOC(=O)C1=CC(=C(C=C1)F)S(=O)(=O)N",
"COC(=... | [
0.11106964945793152,
0.10914559662342072,
0.10736645758152008,
0.10718340426683426,
0.10521851480007172,
0.10455691814422607,
0.1035836786031723,
0.10296458005905151,
0.10248150676488876,
0.1023826152086258,
0.10116171836853027,
0.101022869348526,
0.10056168586015701,
0.10051979124546051,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,930 | test | CCCN(CC(=O)O)S(=O)(=O)c1cc(F)c(OC)cc1 | [M-H]- | null | null | 304.06605 | 30 | null | null | 7 | 421 | 0.070917 | CS(=O)(=O)C1=CC2=C(C(=C1)F)OCC(O2)CNCCO | 0.097327 | [
"CS(=O)(=O)C1=CC2=C(C(=C1)F)OCC(O2)CNCCO",
"CC1(OC(C2=C(O1)C=CC(=C2)F)CCOS(=O)(=O)N)C",
"CC1=C(C(=O)N(C1=O)OS(=O)(=O)C2CCC(CC2)F)C",
"COC1=CC(=C(C=C1S(=O)(=O)N2CCOCC2)OC)F",
"COC1=CC(=C(C=C1OC)S(=O)(=O)N2CCCCO2)F",
"C1CNCCC1CC2=C(C(=C(C=C2)O)F)OS(=O)(=O)O",
"CCCN(CC(=O)O)S(=O)(=O)c1cc(F)c(OC)cc1",
"CO... | [
0.0973268449306488,
0.09611710906028748,
0.0832136869430542,
0.07776601612567902,
0.07741463929414749,
0.07261264324188232,
0.07091731578111649,
0.07045843452215195,
0.07038576155900955,
0.06811850517988205,
0.0670182928442955,
0.06431622058153152,
0.06372503936290741,
0.06358372420072556,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,931 | test | CCCN(CC(=O)O)S(=O)(=O)c1cc(F)c(OC)cc1 | [M-H]- | null | null | 304.06605 | 20 | null | null | 6 | 421 | 0.062633 | CS(=O)(=O)C1=CC2=C(C(=C1)F)OCC(O2)CNCCO | 0.086752 | [
"CS(=O)(=O)C1=CC2=C(C(=C1)F)OCC(O2)CNCCO",
"CC1(OC(C2=C(O1)C=CC(=C2)F)CCOS(=O)(=O)N)C",
"CC1=C(C(=O)N(C1=O)OS(=O)(=O)C2CCC(CC2)F)C",
"COC1=CC(=C(C=C1OC)S(=O)(=O)N2CCCCO2)F",
"COC1=CC(=C(C=C1S(=O)(=O)N2CCOCC2)OC)F",
"CCCN(CC(=O)O)S(=O)(=O)c1cc(F)c(OC)cc1",
"C1CNCCC1CC2=C(C(=C(C=C2)O)F)OS(=O)(=O)O",
"CO... | [
0.08675229549407959,
0.08432714641094208,
0.0721680223941803,
0.06513188779354095,
0.06378170847892761,
0.06263324618339539,
0.060412488877773285,
0.0594736710190773,
0.05702586472034454,
0.05649871379137039,
0.05500582978129387,
0.05382073298096657,
0.053292229771614075,
0.052839767187833... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,932 | test | CCCN(CC(=O)O)S(=O)(=O)c1cc(F)c(OC)cc1 | [M-H]- | null | null | 304.06605 | 60 | null | null | 33 | 421 | 0.084008 | C1COC(CO1)CNS(=O)(=O)C2=CC(=C(C=C2)F)CO | 0.108466 | [
"C1COC(CO1)CNS(=O)(=O)C2=CC(=C(C=C2)F)CO",
"COCCCCNS(=O)(=O)C1=CC(=C(C=C1)F)C(=O)O",
"C1COC(CO1)CNS(=O)(=O)C2=C(C=CC(=C2)F)CO",
"COCCCCNS(=O)(=O)C1=C(C=CC(=C1)C(=O)O)F",
"COCCCNS(=O)(=O)C1=C(C=CC(=C1)F)C(=O)OC",
"COCCCCNS(=O)(=O)C1=C(C=C(C=C1)C(=O)O)F",
"CC1=C(C(=O)N(C1=O)OS(=O)(=O)C2CCC(CC2)F)C",
"CC... | [
0.10846570879220963,
0.10578732192516327,
0.10387160629034042,
0.10366891324520111,
0.10146676003932953,
0.1013360247015953,
0.10015048086643219,
0.09936555474996567,
0.09917429089546204,
0.09787233918905258,
0.09781352430582047,
0.09759478271007538,
0.09746941179037094,
0.0972414836287498... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,933 | test | CCCN(CC(=O)O)S(=O)(=O)c1cc(F)c(OC)cc1 | [M-H]- | null | null | 304.06605 | 30 | null | null | 7 | 421 | 0.071372 | CS(=O)(=O)C1=CC2=C(C(=C1)F)OCC(O2)CNCCO | 0.095984 | [
"CS(=O)(=O)C1=CC2=C(C(=C1)F)OCC(O2)CNCCO",
"CC1(OC(C2=C(O1)C=CC(=C2)F)CCOS(=O)(=O)N)C",
"CC1=C(C(=O)N(C1=O)OS(=O)(=O)C2CCC(CC2)F)C",
"COC1=CC(=C(C=C1S(=O)(=O)N2CCOCC2)OC)F",
"COC1=CC(=C(C=C1OC)S(=O)(=O)N2CCCCO2)F",
"COCCCCNS(=O)(=O)C1=CC(=C(C=C1)F)C(=O)O",
"CCCN(CC(=O)O)S(=O)(=O)c1cc(F)c(OC)cc1",
"C1C... | [
0.0959843099117279,
0.09479166567325592,
0.08305282145738602,
0.07675842940807343,
0.07628104835748672,
0.07151579111814499,
0.07137241959571838,
0.07088030129671097,
0.06906947493553162,
0.06680463254451752,
0.06547428667545319,
0.06533031165599823,
0.06435555219650269,
0.0632947459816932... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,934 | test | CCCN(CC(=O)O)S(=O)(=O)c1cc(F)c(OC)cc1 | [M-H]- | null | null | 304.06605 | 20 | null | null | 5 | 421 | 0.062935 | CS(=O)(=O)C1=CC2=C(C(=C1)F)OCC(O2)CNCCO | 0.085424 | [
"CS(=O)(=O)C1=CC2=C(C(=C1)F)OCC(O2)CNCCO",
"CC1(OC(C2=C(O1)C=CC(=C2)F)CCOS(=O)(=O)N)C",
"CC1=C(C(=O)N(C1=O)OS(=O)(=O)C2CCC(CC2)F)C",
"COC1=CC(=C(C=C1OC)S(=O)(=O)N2CCCCO2)F",
"CCCN(CC(=O)O)S(=O)(=O)c1cc(F)c(OC)cc1",
"COC1=CC(=C(C=C1S(=O)(=O)N2CCOCC2)OC)F",
"COCCCCNS(=O)(=O)C1=CC(=C(C=C1)F)C(=O)O",
"C1C... | [
0.08542443811893463,
0.08305229246616364,
0.0719723105430603,
0.06396041065454483,
0.06293538212776184,
0.06275786459445953,
0.060420192778110504,
0.058741986751556396,
0.05567820370197296,
0.054973870515823364,
0.05472486838698387,
0.053837284445762634,
0.05374371260404587,
0.052649982273... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,935 | test | O=C(CC1CC1)NS(=O)(=O)N1CCc2c(ccs2)C1 | [M-H]- | null | null | 299.05296 | 20 | null | null | 150 | 1,342 | 0.060318 | C1CCN(CC1)C(=O)CSC(=S)N2C(=O)CCC2=O | 0.102444 | [
"C1CCN(CC1)C(=O)CSC(=S)N2C(=O)CCC2=O",
"C1=CC2=C(N=C1)S(=O)(=O)N(C2=O)CCCCCCS",
"C1CCN(CC1)C=C2C(=O)N(C(=S)S2)CCC(=O)O",
"CS(=O)(=O)N1CCN(CC1)C(=O)C2=CC=CC=C2S",
"C=CCN1C(=O)C(SC1=S)CC(=O)N2CCOCC2",
"CS(=O)(=O)N1CCN(CC1)C(=O)C2=CC=C(C=C2)S",
"CC1=C(C=C(C=C1)C(=S)N)S(=O)(=O)N2CCOCC2",
"CCSCCCS(=O)(=O)C... | [
0.10244382172822952,
0.08966241031885147,
0.08854858577251434,
0.08794285356998444,
0.08619886636734009,
0.08566413819789886,
0.08489418029785156,
0.08410017937421799,
0.0833251103758812,
0.08191980421543121,
0.0807570144534111,
0.08058382570743561,
0.07877189666032791,
0.07871513068675995... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,936 | test | O=C(CC1CC1)NS(=O)(=O)N1CCc2c(ccs2)C1 | [M-H]- | null | null | 299.05296 | 20 | null | null | 150 | 1,342 | 0.061213 | C1CCN(CC1)C(=O)CSC(=S)N2C(=O)CCC2=O | 0.102982 | [
"C1CCN(CC1)C(=O)CSC(=S)N2C(=O)CCC2=O",
"C1=CC2=C(N=C1)S(=O)(=O)N(C2=O)CCCCCCS",
"C1CCN(CC1)C=C2C(=O)N(C(=S)S2)CCC(=O)O",
"CS(=O)(=O)N1CCN(CC1)C(=O)C2=CC=CC=C2S",
"C=CCN1C(=O)C(SC1=S)CC(=O)N2CCOCC2",
"CS(=O)(=O)N1CCN(CC1)C(=O)C2=CC=C(C=C2)S",
"CC1=C(C=C(C=C1)C(=S)N)S(=O)(=O)N2CCOCC2",
"CCSCCCS(=O)(=O)C... | [
0.10298246145248413,
0.09017463028430939,
0.0892309844493866,
0.08869653195142746,
0.08699572086334229,
0.0865771695971489,
0.08583363890647888,
0.08468535542488098,
0.08431265503168106,
0.08248773217201233,
0.08137066662311554,
0.08111105859279633,
0.07947671413421631,
0.07935735583305359... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,937 | test | O=C(CC1CC1)NS(=O)(=O)N1CCc2c(ccs2)C1 | [M-H]- | null | null | 299.05296 | 60 | null | null | 189 | 1,342 | 0.071344 | C1CCN(CC1)C(=O)CSC(=S)N2C(=O)CCC2=O | 0.112791 | [
"C1CCN(CC1)C(=O)CSC(=S)N2C(=O)CCC2=O",
"C1=CC2=C(N=C1)S(=O)(=O)N(C2=O)CCCCCCS",
"COCCOCCCN1C(=O)C2=C(NC1=S)SC=C2",
"CCSCCCS(=O)(=O)C1=NC2=C(O1)C=C(C=C2)N",
"CCSCCCS(=O)(=O)C1=NC2=C(O1)C=CC(=C2)N",
"C1=CC(=CC=C1C#N)S(=O)(=O)NCCSCCCO",
"CCCCN1C(=O)C(=C2SCCCS2)C(=O)NC1=O",
"C1=CC=C(C(=C1)C#N)S(=O)(=O)NCC... | [
0.11279064416885376,
0.10779987275600433,
0.10597553849220276,
0.10053658485412598,
0.09985021501779556,
0.09931185841560364,
0.09918086975812912,
0.09836769104003906,
0.09780292212963104,
0.09764068573713303,
0.09742097556591034,
0.09717755019664764,
0.09581086039543152,
0.095399424433708... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,938 | test | O=C(CC1CC1)NS(=O)(=O)N1CCc2c(ccs2)C1 | [M-H]- | null | null | 299.05296 | 20 | null | null | 88 | 1,342 | 0.048281 | C1CCN(CC1)C(=O)CSC(=S)N2C(=O)CCC2=O | 0.086899 | [
"C1CCN(CC1)C(=O)CSC(=S)N2C(=O)CCC2=O",
"C1CCN(CC1)C=C2C(=O)N(C(=S)S2)CCC(=O)O",
"CS(=O)(=O)N1CCN(CC1)C(=O)C2=CC=CC=C2S",
"CS(=O)(=O)N1CCN(CC1)C(=O)C2=CC=C(C=C2)S",
"C=CCN1C(=O)C(SC1=S)CC(=O)N2CCOCC2",
"C1CNCCC1CSC2=C(N3C(S2)CC3=O)C(=O)O",
"C=CCNC(=O)C1=C(C=CS1)S(=O)(=O)N2CCCC2",
"CCOC(=O)CN1CCC(=C2C(=... | [
0.0868990495800972,
0.07855797559022903,
0.07594922184944153,
0.07254452258348465,
0.06717303395271301,
0.06708639860153198,
0.06650103628635406,
0.06565701216459274,
0.06525853276252747,
0.06508198380470276,
0.06464371085166931,
0.06282483041286469,
0.06255505234003067,
0.0623360946774482... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,939 | test | O=C(CC1CC1)NS(=O)(=O)N1CCc2c(ccs2)C1 | [M-H]- | null | null | 299.05296 | 45 | null | null | 13 | 1,342 | 0.118891 | C1COCCSC(=C(SCCOCCO1)C#N)C#N | 0.14293 | [
"C1COCCSC(=C(SCCOCCO1)C#N)C#N",
"COCCOCCCN1C(=O)C2=C(NC1=S)SC=C2",
"CC1=CC(=CN=C1)C(=O)NCCSSCCC(=O)O",
"C1=CC(=CC=C1C#N)S(=O)(=O)NCCSCCCO",
"COCCOCCCN1C(=O)C2=C(C=CS2)NC1=S",
"C1=CC(=CC(=C1)S(=O)(=O)NCCSCCCO)C#N",
"C1CCN(CC1)C(=O)CSC(=S)N2C(=O)CCC2=O",
"CCCCN1C(=O)C(=C2SCCCS2)C(=O)NC1=O",
"C1=CC=C(C... | [
0.14293044805526733,
0.1392008662223816,
0.13488638401031494,
0.12993910908699036,
0.12961333990097046,
0.12885887920856476,
0.126120463013649,
0.1243252158164978,
0.1242351159453392,
0.12095744907855988,
0.12046754360198975,
0.1190105527639389,
0.11889102309942245,
0.11886264383792877,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,940 | test | O=C(CC1CC1)NS(=O)(=O)N1CCc2c(ccs2)C1 | [M-H]- | null | null | 299.05296 | 60 | null | null | 207 | 1,342 | 0.069961 | C1CCN(CC1)C(=O)CSC(=S)N2C(=O)CCC2=O | 0.112429 | [
"C1CCN(CC1)C(=O)CSC(=S)N2C(=O)CCC2=O",
"C1=CC2=C(N=C1)S(=O)(=O)N(C2=O)CCCCCCS",
"COCCOCCCN1C(=O)C2=C(NC1=S)SC=C2",
"CCSCCCS(=O)(=O)C1=NC2=C(O1)C=C(C=C2)N",
"CCSCCCS(=O)(=O)C1=NC2=C(O1)C=CC(=C2)N",
"CCCCN1C(=O)C(=C2SCCCS2)C(=O)NC1=O",
"C1=CC(=CC=C1C#N)S(=O)(=O)NCCSCCCO",
"C1=CC=C(C(=C1)C#N)S(=O)(=O)NCC... | [
0.1124291867017746,
0.1074676364660263,
0.10503256320953369,
0.10007976740598679,
0.09930560737848282,
0.09848262369632721,
0.09816551953554153,
0.09735860675573349,
0.09728887677192688,
0.09712430834770203,
0.09689851105213165,
0.0966218039393425,
0.09560204297304153,
0.0942070484161377,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,941 | test | O=C(CC1CC1)NS(=O)(=O)N1CCc2c(ccs2)C1 | [M-H]- | null | null | 299.05296 | 20 | null | null | 70 | 1,342 | 0.048789 | C1CCN(CC1)C(=O)CSC(=S)N2C(=O)CCC2=O | 0.086568 | [
"C1CCN(CC1)C(=O)CSC(=S)N2C(=O)CCC2=O",
"C1CCN(CC1)C=C2C(=O)N(C(=S)S2)CCC(=O)O",
"CS(=O)(=O)N1CCN(CC1)C(=O)C2=CC=CC=C2S",
"CS(=O)(=O)N1CCN(CC1)C(=O)C2=CC=C(C=C2)S",
"C=CCN1C(=O)C(SC1=S)CC(=O)N2CCOCC2",
"C1CNCCC1CSC2=C(N3C(S2)CC3=O)C(=O)O",
"C=CCNC(=O)C1=C(C=CS1)S(=O)(=O)N2CCCC2",
"CCOC(=O)CN1CCC(=C2C(=... | [
0.08656781911849976,
0.07792775332927704,
0.07536555081605911,
0.07188010215759277,
0.06681638956069946,
0.06636060774326324,
0.06618551909923553,
0.06536468863487244,
0.06465089321136475,
0.064604751765728,
0.06410200893878937,
0.06228797510266304,
0.06214103847742081,
0.06143057718873024... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,942 | test | O=C(CC1CC1)NS(=O)(=O)N1CCc2c(ccs2)C1 | [M-H]- | null | null | 299.05296 | 45 | null | null | 18 | 1,342 | 0.118177 | C1COCCSC(=C(SCCOCCO1)C#N)C#N | 0.141892 | [
"C1COCCSC(=C(SCCOCCO1)C#N)C#N",
"COCCOCCCN1C(=O)C2=C(NC1=S)SC=C2",
"CC1=CC(=CN=C1)C(=O)NCCSSCCC(=O)O",
"C1=CC(=CC=C1C#N)S(=O)(=O)NCCSCCCO",
"COCCOCCCN1C(=O)C2=C(C=CS2)NC1=S",
"C1=CC(=CC(=C1)S(=O)(=O)NCCSCCCO)C#N",
"C1CCN(CC1)C(=O)CSC(=S)N2C(=O)CCC2=O",
"CCCCN1C(=O)C(=C2SCCCS2)C(=O)NC1=O",
"C1=CC=C(C... | [
0.14189216494560242,
0.13902845978736877,
0.13418012857437134,
0.12955190241336823,
0.12933705747127533,
0.12842299044132233,
0.12633246183395386,
0.1242612898349762,
0.12393965572118759,
0.1212320551276207,
0.12054214626550674,
0.11907431483268738,
0.11895393580198288,
0.1188124269247055,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,943 | test | O=C(CC1CC1)NS(=O)(=O)N1CCc2c(ccs2)C1 | [M+H]+ | null | null | 301.06751 | 15 | null | null | 192 | 1,342 | 0.088631 | CCSCCCS(=O)(=O)C1=NC2=C(O1)C=CC(=C2)N | 0.144999 | [
"CCSCCCS(=O)(=O)C1=NC2=C(O1)C=CC(=C2)N",
"C1=CC=C2C(=C1)NC(=N2)CSCCCCS(=O)(=O)O",
"C1=CC=C2C(=C1)NC(=N2)CCSCCCS(=O)(=O)O",
"C1=CC=C2C(=C1)NC(=N2)CCCCCSS(=O)(=O)O",
"C1=CC2=C(N=C1)S(=O)(=O)N(C2=O)CCCCCCS",
"CCSCCCS(=O)(=O)C1=NC2=C(O1)C=C(C=C2)N",
"COCCOCCCN1C(=O)C2=C(NC1=S)SC=C2",
"C1CCN(CC1)C(=O)CSC(=... | [
0.14499850571155548,
0.14339393377304077,
0.1433039903640747,
0.14313675463199615,
0.1429448276758194,
0.14175361394882202,
0.13596072793006897,
0.13302269577980042,
0.12980449199676514,
0.12512177228927612,
0.12173575907945633,
0.1203494668006897,
0.12009571492671967,
0.11977973580360413,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,944 | test | O=C(CC1CC1)NS(=O)(=O)N1CCc2c(ccs2)C1 | [M+H]+ | null | null | 301.06751 | 15 | null | null | 499 | 1,342 | 0.065495 | C1=CC2=C(N=C1)S(=O)(=O)N(C2=O)CCCCCCS | 0.125361 | [
"C1=CC2=C(N=C1)S(=O)(=O)N(C2=O)CCCCCCS",
"C1CCN(CC1)C(=O)CSC(=S)N2C(=O)CCC2=O",
"CCSCCCS(=O)(=O)C1=NC2=C(O1)C=C(C=C2)N",
"CCSCCCS(=O)(=O)C1=NC2=C(O1)C=CC(=C2)N",
"C1=CC=C2C(=C1)NC(=N2)CSCCCCS(=O)(=O)O",
"C1=CC=C2C(=C1)NC(=N2)CCSCCCS(=O)(=O)O",
"C1=CC=C2C(=C1)NC(=N2)CCCCCSS(=O)(=O)O",
"CC1=C(SC2=C1C(=O... | [
0.12536144256591797,
0.12339361011981964,
0.12334296107292175,
0.12280695885419846,
0.1217493787407875,
0.12171231955289841,
0.12133607268333435,
0.11241844296455383,
0.11067378520965576,
0.11032125353813171,
0.1102033257484436,
0.10974633693695068,
0.10919493436813354,
0.1091049537062645,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,945 | test | O=C(CC1CC1)NS(=O)(=O)N1CCc2c(ccs2)C1 | [M+H]+ | null | null | 301.06751 | 20 | null | null | 388 | 1,342 | 0.056057 | C1CCN(CC1)C(=O)CSC(=S)N2C(=O)CCC2=O | 0.113053 | [
"C1CCN(CC1)C(=O)CSC(=S)N2C(=O)CCC2=O",
"C1=CC2=C(N=C1)S(=O)(=O)N(C2=O)CCCCCCS",
"CCSCCCS(=O)(=O)C1=NC2=C(O1)C=C(C=C2)N",
"CCSCCCS(=O)(=O)C1=NC2=C(O1)C=CC(=C2)N",
"C1=CC=C2C(=C1)NC(=N2)CSCCCCS(=O)(=O)O",
"C1=CC=C2C(=C1)NC(=N2)CCSCCCS(=O)(=O)O",
"C1CCN(CC1)C=C2C(=O)N(C(=S)S2)CCC(=O)O",
"C1=CC=C2C(=C1)NC... | [
0.11305303871631622,
0.10764135420322418,
0.10282456874847412,
0.1016554981470108,
0.10008399933576584,
0.10002931207418442,
0.0997527539730072,
0.09960737079381943,
0.09660281240940094,
0.09522387385368347,
0.09322822093963623,
0.09211745858192444,
0.09171587228775024,
0.09113781899213791... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,946 | test | O=C(CC1CC1)NS(=O)(=O)N1CCc2c(ccs2)C1 | [M+H]+ | null | null | 301.06751 | 60 | null | null | 21 | 1,342 | 0.110106 | CCSCCCS(=O)(=O)C1=NC2=C(O1)C=CC(=C2)N | 0.141113 | [
"CCSCCCS(=O)(=O)C1=NC2=C(O1)C=CC(=C2)N",
"C1=CC=C2C(=C1)NC(=N2)CCSCCCS(=O)(=O)O",
"C1=CC=C2C(=C1)NC(=N2)CSCCCCS(=O)(=O)O",
"C1=CC=C2C(=C1)NC(=N2)CCCCCSS(=O)(=O)O",
"CCSCCCS(=O)(=O)C1=NC2=C(O1)C=C(C=C2)N",
"COCCOCCCN1C(=O)C2=C(NC1=S)SC=C2",
"C1=CC2=C(N=C1)S(=O)(=O)N(C2=O)CCCCCCS",
"COCCOCCCN1C(=O)C2=C(... | [
0.1411132514476776,
0.13890253007411957,
0.13889673352241516,
0.13884177803993225,
0.13608518242835999,
0.13411428034305573,
0.13308177888393402,
0.12687331438064575,
0.1263619065284729,
0.124702088534832,
0.12321476638317108,
0.12107724696397781,
0.12077394127845764,
0.11816879361867905,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
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