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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
504,147 | test | C/C(=N\NC(=O)c1cc(C)[nH]n1)c1ccc(Br)s1 | [M+H]+ | null | null | 326.99097 | 20 | null | null | 8 | 558 | 0.081474 | C1=CC(=C(C=C1Br)S)C(=O)NCCN2C=CN=N2 | 0.091769 | [
"C1=CC(=C(C=C1Br)S)C(=O)NCCN2C=CN=N2",
"C1=CC(=C(C=C1NCCC2=NC=NO2)Br)C(=S)N",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CN=CS2)Br",
"CN1C(=NNC1=S)CNC(=O)C2=CC=CC=C2Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CSC=N2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=NC=CS2)Br",
"C1CC1C2=NC(=NN2)C(=O)NCC3=CC=C(S3)Br",
"C/C(=N\\NC(=O)c1cc(C)[nH]n1)c... | [
0.09176875650882721,
0.0870351493358612,
0.08641451597213745,
0.0847373828291893,
0.08472265303134918,
0.0836958959698677,
0.08283291757106781,
0.08147449791431427,
0.08125869184732437,
0.08021676540374756,
0.08002585172653198,
0.07996860146522522,
0.07956991344690323,
0.07901217043399811,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,148 | test | C/C(=N\NC(=O)c1cc(C)[nH]n1)c1ccc(Br)s1 | [M+H]+ | null | null | 326.99097 | 60 | null | null | 3 | 558 | 0.089917 | CN1C(=NNC1=S)CNC(=O)C2=CC=CC=C2Br | 0.095553 | [
"CN1C(=NNC1=S)CNC(=O)C2=CC=CC=C2Br",
"CN1C(=NNC1=S)CNC(=O)C2=CC=C(C=C2)Br",
"C/C(=N\\NC(=O)c1cc(C)[nH]n1)c1ccc(Br)s1",
"C1=CC(=C(C=C1Br)S)C(=O)NCCN2C=CN=N2",
"CC(=NSCC#N)NC(=O)C1=C(C(=CC=C1)Br)N",
"C1=CC(=CC=C1NC(=O)CCBr)SC2=NC=NN2",
"C1=CC(=C(C=C1NCCC2=NC=NO2)Br)C(=S)N",
"CC1=C(SN=[N+]1C)N=C(NC2=CC=C... | [
0.09555348008871078,
0.09175264835357666,
0.08991682529449463,
0.0871797725558281,
0.08710663765668869,
0.0870230495929718,
0.08670733869075775,
0.08580874651670456,
0.08579350262880325,
0.08541719615459442,
0.08531252294778824,
0.08503171056509018,
0.08469945937395096,
0.08272776752710342... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,149 | test | C/C(=N\NC(=O)c1cc(C)[nH]n1)c1ccc(Br)s1 | [M+H]+ | null | null | 326.99097 | 30 | null | null | 3 | 558 | 0.079897 | CN1C(=NNC1=S)CNC(=O)C2=CC=CC=C2Br | 0.083081 | [
"CN1C(=NNC1=S)CNC(=O)C2=CC=CC=C2Br",
"C1=CC(=C(C=C1Br)S)C(=O)NCCN2C=CN=N2",
"C/C(=N\\NC(=O)c1cc(C)[nH]n1)c1ccc(Br)s1",
"CN1C(=NNC1=S)CNC(=O)C2=CC=C(C=C2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CN=CS2)Br",
"C1=CC(=C(C=C1NCCC2=NC=NO2)Br)C(=S)N",
"C=CCN1C(=O)C(=C(C=N1)NCC2=NC=CS2)Br",
"C1CC1C2=NC(=NN2)C(=O)NCC3=... | [
0.08308134973049164,
0.08234961330890656,
0.07989674806594849,
0.07898115366697311,
0.07802990078926086,
0.07783307135105133,
0.07644537091255188,
0.0761350467801094,
0.0753503292798996,
0.07432755082845688,
0.07432481646537781,
0.07430759817361832,
0.07318145781755447,
0.07287545502185822... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,150 | test | C/C(=N\NC(=O)c1cc(C)[nH]n1)c1ccc(Br)s1 | [M+H]+ | null | null | 326.99097 | 20 | null | null | 7 | 558 | 0.070672 | C1CC1C2=NC(=NN2)C(=O)NCC3=CC=C(S3)Br | 0.078436 | [
"C1CC1C2=NC(=NN2)C(=O)NCC3=CC=C(S3)Br",
"C1=CC(=C(C=C1Br)S)C(=O)NCCN2C=CN=N2",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CN=CS2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CSC=N2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=NC=CS2)Br",
"CN1C(=NNC1=S)CNC(=O)C2=CC=CC=C2Br",
"C/C(=N\\NC(=O)c1cc(C)[nH]n1)c1ccc(Br)s1",
"C1=CC(=C(C=C1NCCC2=NC=NO2... | [
0.07843605428934097,
0.07836807519197464,
0.07492218911647797,
0.07298075407743454,
0.07199819386005402,
0.07171985507011414,
0.07067247480154037,
0.0706164538860321,
0.07054159045219421,
0.07031407207250595,
0.06821878999471664,
0.06792179495096207,
0.06729672849178314,
0.0672167837619781... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,151 | test | OCc1cn(CCOc2c(Cl)cccc2Cl)nn1 | [M+H]+ | null | null | 288.03011 | 20 | null | null | 326 | 447 | 0.051875 | COC1=C(C=C2C(=N1)C(=NC=N2)Cl)OCCCCl | 0.129361 | [
"COC1=C(C=C2C(=N1)C(=NC=N2)Cl)OCCCCl",
"CCCNN1C=NC2=C(C1=O)C(=CC(=C2O)Cl)Cl",
"CC1=C(N2C=C(C=C(C2=N1)Cl)Cl)C(=O)NCCO",
"CC(C)(C)OC(=O)C1=C(N2C=CN=C(C2=N1)Cl)Cl",
"C1=C(C=C(C(=C1CN)OCC(=O)NCC#N)Cl)Cl",
"CC1C(=O)NCCN1C(=O)C2=CC(=NC=C2Cl)Cl",
"CC1NC(=O)N(N1C2=C(C=C(C=C2)Cl)Cl)C(=O)C",
"CC1C(=O)NCCN1C(=O)... | [
0.12936119735240936,
0.1204863041639328,
0.11210668832063675,
0.1087367981672287,
0.1086897999048233,
0.10843357443809509,
0.10793638229370117,
0.10726852715015411,
0.107176773250103,
0.10708418488502502,
0.10575875639915466,
0.10472744703292847,
0.10404999554157257,
0.10231499373912811,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,152 | test | OCc1cn(CCOc2c(Cl)cccc2Cl)nn1 | [M+H]+ | null | null | 288.03011 | 20 | null | null | 216 | 447 | 0.05522 | COC1=C(C=C2C(=N1)C(=NC=N2)Cl)OCCCCl | 0.117204 | [
"COC1=C(C=C2C(=N1)C(=NC=N2)Cl)OCCCCl",
"CCCNN1C=NC2=C(C1=O)C(=CC(=C2O)Cl)Cl",
"C1=C(C=C(C(=C1CN)OCC(=O)NCC#N)Cl)Cl",
"C1=CC(=C(C=C1OCC(=O)NCCNC#N)Cl)Cl",
"CC1C(=O)NCCN1C(=O)C2=CC(=NC=C2Cl)Cl",
"CC1=C(N2C=C(C=C(C2=N1)Cl)Cl)C(=O)NCCO",
"CC1C(=O)NCCN1C(=O)C2=CC(=C(N=C2)Cl)Cl",
"CC1C(=O)NCCN1C(=O)C2=C(C=C... | [
0.11720395088195801,
0.11062100529670715,
0.10804391652345657,
0.1014314740896225,
0.10119888931512833,
0.0985630676150322,
0.09673439711332321,
0.09662695229053497,
0.09587071090936661,
0.0958666205406189,
0.09528041630983353,
0.09507595002651215,
0.09425126016139984,
0.09392388164997101,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,153 | test | OCc1cn(CCOc2c(Cl)cccc2Cl)nn1 | [M+H]+ | null | null | 288.03011 | 60 | null | null | 174 | 447 | 0.071104 | COC1=C(C=C2C(=N1)C(=NC=N2)Cl)OCCCCl | 0.135085 | [
"COC1=C(C=C2C(=N1)C(=NC=N2)Cl)OCCCCl",
"CCCNN1C=NC2=C(C1=O)C(=CC(=C2O)Cl)Cl",
"CC1C(=O)NCCN1C(=O)C2=CC(=NC=C2Cl)Cl",
"C1=C(C=C(C(=C1CN)OCC(=O)NCC#N)Cl)Cl",
"C1=CC(=C(C=C1OCC(=O)NCCNC#N)Cl)Cl",
"COC(=O)CN1C(=NC2=C1N=CC(=C2)Cl)CCCl",
"CC1C(=O)NCCN1C(=O)C2=CC(=NC(=C2)Cl)Cl",
"CC1C(=O)NCCN1C(=O)C2=C(C=CC(... | [
0.13508547842502594,
0.12395938485860825,
0.11570779979228973,
0.11452184617519379,
0.11382529139518738,
0.10901378095149994,
0.10808227211236954,
0.1080753430724144,
0.10773352533578873,
0.10622578859329224,
0.10508840531110764,
0.10459354519844055,
0.10457731783390045,
0.1028952896595001... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,154 | test | OCc1cn(CCOc2c(Cl)cccc2Cl)nn1 | [M+H]+ | null | null | 288.03011 | 30 | null | null | 172 | 447 | 0.057588 | COC1=C(C=C2C(=N1)C(=NC=N2)Cl)OCCCCl | 0.111523 | [
"COC1=C(C=C2C(=N1)C(=NC=N2)Cl)OCCCCl",
"CCCNN1C=NC2=C(C1=O)C(=CC(=C2O)Cl)Cl",
"C1=C(C=C(C(=C1CN)OCC(=O)NCC#N)Cl)Cl",
"CC1C(=O)NCCN1C(=O)C2=CC(=NC=C2Cl)Cl",
"CC1C(=O)NCCN1C(=O)C2=C(C=CC(=N2)Cl)Cl",
"CC1=C(N2C=C(C=C(C2=N1)Cl)Cl)C(=O)NCCO",
"CC1NC(=O)N(N1C2=C(C=C(C=C2)Cl)Cl)C(=O)C",
"CC1C(=O)NCCN1C(=O)C2... | [
0.11152295023202896,
0.10668377578258514,
0.09913789480924606,
0.09846952557563782,
0.09389302879571915,
0.09353271126747131,
0.09313417226076126,
0.09284855425357819,
0.09283030033111572,
0.0921371579170227,
0.09199173003435135,
0.09145858883857727,
0.0913962721824646,
0.0910641998052597,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,155 | test | OCc1cn(CCOc2c(Cl)cccc2Cl)nn1 | [M+H]+ | null | null | 288.03011 | 20 | null | null | 157 | 447 | 0.047067 | COC1=C(C=C2C(=N1)C(=NC=N2)Cl)OCCCCl | 0.090826 | [
"COC1=C(C=C2C(=N1)C(=NC=N2)Cl)OCCCCl",
"CCCNN1C=NC2=C(C1=O)C(=CC(=C2O)Cl)Cl",
"C1=C(C=C(C(=C1CN)OCC(=O)NCC#N)Cl)Cl",
"CC1NC(=O)N(N1C2=C(C=C(C=C2)Cl)Cl)C(=O)C",
"CC1C(=O)NCCN1C(=O)C2=CC(=NC=C2Cl)Cl",
"CC(C)(C)OC(=O)C1=C(N2C=CN=C(C2=N1)Cl)Cl",
"CC1C(=O)NC(=O)CN1CC2=C(C=CC(=N2)Cl)Cl",
"CC1(C(=O)N(C(=O)N1... | [
0.0908263549208641,
0.08994291722774506,
0.08591581881046295,
0.08449075371026993,
0.08354342728853226,
0.0823279619216919,
0.0808725357055664,
0.08086787164211273,
0.07993433624505997,
0.07975618541240692,
0.07928489148616791,
0.07904413342475891,
0.07833057641983032,
0.07747233659029007,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,156 | test | O=C(O)C1CC(O)(c2cc(Cl)ccc2)C1 | [M-H]- | null | null | 225.0324 | 20 | null | null | 1 | 1,773 | 0.130799 | O=C(O)C1CC(O)(c2cc(Cl)ccc2)C1 | 0.130799 | [
"O=C(O)C1CC(O)(c2cc(Cl)ccc2)C1",
"C1CC=CC=C(C1)C2C(C(=O)C(=O)O2)Cl",
"C=CCC1=C(C=C2C(=C1O)OCCO2)Cl",
"C1COCC1OC2=CC=CC(=C2Cl)C=O",
"CC(CC=O)C1=C(C=CC2=C1OCO2)Cl",
"CC1=CC(=O)C2(CCC(=O)O2)C(=C1Cl)C",
"CC1=C(C(=CC2=C1OCO2)CCC=O)Cl",
"C1COCC1OC2=CC=CC=C2C(=O)Cl",
"COC=O.C1CC(=O)C2=C1C=C(C=C2)Cl",
"CC... | [
0.13079851865768433,
0.12429984658956528,
0.11753946542739868,
0.11750535666942596,
0.11632198095321655,
0.11439017951488495,
0.11418622732162476,
0.11292067915201187,
0.11036011576652527,
0.1102014109492302,
0.10964265465736389,
0.10939358174800873,
0.10860554873943329,
0.1084483042359352... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,157 | test | O=C(O)C1CC(O)(c2cc(Cl)ccc2)C1 | [M-H]- | null | null | 225.0324 | 20 | null | null | 1 | 1,773 | 0.129739 | O=C(O)C1CC(O)(c2cc(Cl)ccc2)C1 | 0.129739 | [
"O=C(O)C1CC(O)(c2cc(Cl)ccc2)C1",
"C1CC=CC=C(C1)C2C(C(=O)C(=O)O2)Cl",
"C=CCC1=C(C=C2C(=C1O)OCCO2)Cl",
"C1COCC1OC2=CC=CC(=C2Cl)C=O",
"CC(CC=O)C1=C(C=CC2=C1OCO2)Cl",
"CC1=C(C(=CC2=C1OCO2)CCC=O)Cl",
"CC1=CC(=O)C2(CCC(=O)O2)C(=C1Cl)C",
"C1COCC1OC2=CC=CC=C2C(=O)Cl",
"CC(CC=O)C1=C2C(=C(C=C1)Cl)OCO2",
"CO... | [
0.12973923981189728,
0.12297295033931732,
0.11659947037696838,
0.11580672860145569,
0.11492734402418137,
0.11322595924139023,
0.1132015734910965,
0.11094410717487335,
0.10909166932106018,
0.10867732018232346,
0.10835844278335571,
0.1075814962387085,
0.10723306983709335,
0.10707154870033264... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,158 | test | O=C(O)C1CC(O)(c2cc(Cl)ccc2)C1 | [M-H]- | null | null | 225.0324 | 60 | null | null | 2 | 1,773 | 0.0906 | C1=C(C=C(C(=C1C#CCCCO)O)Cl)O | 0.093674 | [
"C1=C(C=C(C(=C1C#CCCCO)O)Cl)O",
"O=C(O)C1CC(O)(c2cc(Cl)ccc2)C1",
"C=CCC1=C(C=C2C(=C1O)OCCO2)Cl",
"C1CC=CC=C(C1)C2C(C(=O)C(=O)O2)Cl",
"CC(CC=O)C1=C(C=CC2=C1OCO2)Cl",
"CC1=CC(=O)C2(CCC(=O)O2)C(=C1Cl)C",
"C1COCC1OC2=CC=CC(=C2Cl)C=O",
"CC1C(COC2=C1C=CC(=C2)Cl)C(=O)O",
"COC=O.C1CC(=O)C2=C1C=C(C=C2)Cl",
... | [
0.0936744213104248,
0.0905999094247818,
0.08680842816829681,
0.08295153081417084,
0.07946065068244934,
0.07772405445575714,
0.07726432383060455,
0.07626860588788986,
0.07569745182991028,
0.07512889057397842,
0.07462999224662781,
0.07373961061239243,
0.0736004114151001,
0.07338672131299973,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,159 | test | O=C(O)C1CC(O)(c2cc(Cl)ccc2)C1 | [M-H]- | null | null | 225.0324 | 30 | null | null | 1 | 1,773 | 0.118734 | O=C(O)C1CC(O)(c2cc(Cl)ccc2)C1 | 0.118734 | [
"O=C(O)C1CC(O)(c2cc(Cl)ccc2)C1",
"C1CC=CC=C(C1)C2C(C(=O)C(=O)O2)Cl",
"C=CCC1=C(C=C2C(=C1O)OCCO2)Cl",
"CC(CC=O)C1=C(C=CC2=C1OCO2)Cl",
"C1COCC1OC2=CC=CC(=C2Cl)C=O",
"CC1=CC(=O)C2(CCC(=O)O2)C(=C1Cl)C",
"CC1=C(C(=CC2=C1OCO2)CCC=O)Cl",
"CC(CC=O)C1=C2C(=C(C=C1)Cl)OCO2",
"CC(CC=O)C1=C2C(=CC(=C1)Cl)OCO2",
... | [
0.11873362213373184,
0.11466415226459503,
0.11243078112602234,
0.11160650849342346,
0.11093403398990631,
0.10725799202919006,
0.10709919035434723,
0.1067180335521698,
0.1056816428899765,
0.10521674156188965,
0.1036091074347496,
0.10349085927009583,
0.10259546339511871,
0.1025586724281311,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,160 | test | O=C(O)C1CC(O)(c2cc(Cl)ccc2)C1 | [M-H]- | null | null | 225.0324 | 20 | null | null | 1 | 1,773 | 0.130318 | O=C(O)C1CC(O)(c2cc(Cl)ccc2)C1 | 0.130318 | [
"O=C(O)C1CC(O)(c2cc(Cl)ccc2)C1",
"C1CC=CC=C(C1)C2C(C(=O)C(=O)O2)Cl",
"C=CCC1=C(C=C2C(=C1O)OCCO2)Cl",
"C1COCC1OC2=CC=CC(=C2Cl)C=O",
"CC(CC=O)C1=C(C=CC2=C1OCO2)Cl",
"CC1=C(C(=CC2=C1OCO2)CCC=O)Cl",
"CC1=CC(=O)C2(CCC(=O)O2)C(=C1Cl)C",
"C1COCC1OC2=CC=CC=C2C(=O)Cl",
"CC(CC=O)C1=C2C(=C(C=C1)Cl)OCO2",
"CC... | [
0.1303178071975708,
0.12297778576612473,
0.116802878677845,
0.11526820808649063,
0.11447685956954956,
0.11411584913730621,
0.11350709199905396,
0.10974425822496414,
0.10892865061759949,
0.10856369137763977,
0.10789326578378677,
0.10764403641223907,
0.10688755661249161,
0.10635436326265335,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,161 | test | O=C(O)C1CC(O)(c2cc(Cl)ccc2)C1 | [M-H]- | null | null | 225.0324 | 60 | null | null | 2 | 1,773 | 0.090588 | C1=C(C=C(C(=C1C#CCCCO)O)Cl)O | 0.093713 | [
"C1=C(C=C(C(=C1C#CCCCO)O)Cl)O",
"O=C(O)C1CC(O)(c2cc(Cl)ccc2)C1",
"C=CCC1=C(C=C2C(=C1O)OCCO2)Cl",
"C1CC=CC=C(C1)C2C(C(=O)C(=O)O2)Cl",
"CC(CC=O)C1=C(C=CC2=C1OCO2)Cl",
"CC1=CC(=O)C2(CCC(=O)O2)C(=C1Cl)C",
"C1COCC1OC2=CC=CC(=C2Cl)C=O",
"CC1C(COC2=C1C=CC(=C2)Cl)C(=O)O",
"COC=O.C1CC(=O)C2=C1C=C(C=C2)Cl",
... | [
0.09371348470449448,
0.09058816730976105,
0.08680462092161179,
0.08295296877622604,
0.07948410511016846,
0.0777246505022049,
0.07726600766181946,
0.07628688216209412,
0.07570406794548035,
0.07515931129455566,
0.0746707022190094,
0.07375839352607727,
0.07359617203474045,
0.07338815927505493... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,162 | test | O=C(O)C1CC(O)(c2cc(Cl)ccc2)C1 | [M-H]- | null | null | 225.0324 | 30 | null | null | 1 | 1,773 | 0.118248 | O=C(O)C1CC(O)(c2cc(Cl)ccc2)C1 | 0.118248 | [
"O=C(O)C1CC(O)(c2cc(Cl)ccc2)C1",
"C1CC=CC=C(C1)C2C(C(=O)C(=O)O2)Cl",
"C=CCC1=C(C=C2C(=C1O)OCCO2)Cl",
"CC(CC=O)C1=C(C=CC2=C1OCO2)Cl",
"C1COCC1OC2=CC=CC(=C2Cl)C=O",
"CC1=CC(=O)C2(CCC(=O)O2)C(=C1Cl)C",
"CC1=C(C(=CC2=C1OCO2)CCC=O)Cl",
"CC(CC=O)C1=C2C(=C(C=C1)Cl)OCO2",
"CC(CC=O)C1=C2C(=CC(=C1)Cl)OCO2",
... | [
0.11824803054332733,
0.11413402855396271,
0.11207854747772217,
0.1110682338476181,
0.11033964157104492,
0.10680834949016571,
0.10662609338760376,
0.10627655684947968,
0.10523386299610138,
0.10455523431301117,
0.10294165462255478,
0.10294147580862045,
0.10200096666812897,
0.1019887924194336... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,163 | test | O=C(O)C1CC(O)(c2cc(Cl)ccc2)C1 | [M-H]- | null | null | 225.0324 | 20 | null | null | 1 | 1,773 | 0.130262 | O=C(O)C1CC(O)(c2cc(Cl)ccc2)C1 | 0.130262 | [
"O=C(O)C1CC(O)(c2cc(Cl)ccc2)C1",
"C1CC=CC=C(C1)C2C(C(=O)C(=O)O2)Cl",
"C=CCC1=C(C=C2C(=C1O)OCCO2)Cl",
"C1COCC1OC2=CC=CC(=C2Cl)C=O",
"CC(CC=O)C1=C(C=CC2=C1OCO2)Cl",
"CC1=C(C(=CC2=C1OCO2)CCC=O)Cl",
"CC1=CC(=O)C2(CCC(=O)O2)C(=C1Cl)C",
"C1COCC1OC2=CC=CC=C2C(=O)Cl",
"CC(CC=O)C1=C2C(=C(C=C1)Cl)OCO2",
"CC... | [
0.13026152551174164,
0.12295810878276825,
0.11678802967071533,
0.11524799466133118,
0.11456198990345001,
0.11412639915943146,
0.11349096894264221,
0.10969703644514084,
0.10899125784635544,
0.1085958480834961,
0.10789549350738525,
0.10759515315294266,
0.10680721700191498,
0.1063423752784729... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,164 | test | O=C(O)C1CCCN1c1c2ccsc2ncn1 | [M-H]- | null | null | 248.04992 | 20 | null | null | 3,222 | 3,628 | 0.060377 | O=C(O)c1csc(NCCc2ccncc2)n1 | 0.156413 | [
"O=C(O)c1csc(NCCc2ccncc2)n1",
"Cc1cc(C(N)=S)nc(OCc2ccco2)n1",
"O=C(O)c1cnc(NCCc2ccncc2)s1",
"O=C(O)c1cnc(NCCc2ccsc2)cn1",
"O=C(O)c1ncsc1NCCc1ccncc1",
"O=C(O)c1ccc(NCCc2ccsc2)nn1",
"CC(=O)c1cc2c(N)c(C(N)=O)sc2nc1C",
"Cc1ccccc1-c1nnc(SCC(N)=O)o1",
"Cc1ccc(C(N)=NO)c(Sc2ncco2)c1",
"COc1cccnc1C(=O)c1cs... | [
0.1564132571220398,
0.15504121780395508,
0.1542745679616928,
0.1530325710773468,
0.1498177945613861,
0.14908486604690552,
0.14840993285179138,
0.14590245485305786,
0.14555250108242035,
0.1447269469499588,
0.14424072206020355,
0.14361461997032166,
0.14244912564754486,
0.14226321876049042,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,165 | test | O=C(O)C1CCCN1c1c2ccsc2ncn1 | [M-H]- | null | null | 248.04992 | 20 | null | null | 3,096 | 3,628 | 0.066546 | O=C(O)c1csc(NCCc2ccncc2)n1 | 0.155408 | [
"O=C(O)c1csc(NCCc2ccncc2)n1",
"O=C(O)c1cnc(NCCc2ccncc2)s1",
"O=C(O)c1cnc(NCCc2ccsc2)cn1",
"CCc1nnc(NC(=O)c2ccc(O)cc2)s1",
"CCc1nnc(NC(=O)c2cccc(O)c2)s1",
"Cc1cc(C(N)=S)nc(OCc2ccco2)n1",
"O=C(O)c1ccc(NCCc2ccsc2)nn1",
"Cc1nnc(NC(=O)Cc2cccc(O)c2)s1",
"Cc1nnc(NC(=O)c2ccc(C)c(O)c2)s1",
"O=C(O)c1cc(NCCc... | [
0.15540765225887299,
0.1548328697681427,
0.1519312560558319,
0.1514778435230255,
0.15089383721351624,
0.1494024246931076,
0.1462450921535492,
0.14462615549564362,
0.1444656401872635,
0.14372113347053528,
0.14341360330581665,
0.1422823667526245,
0.14153742790222168,
0.1415233463048935,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,166 | test | O=C(O)C1CCCN1c1c2ccsc2ncn1 | [M-H]- | null | null | 248.04992 | 60 | null | null | 3,202 | 3,628 | 0.065967 | O=C(O)c1csc(NCCc2ccncc2)n1 | 0.157447 | [
"O=C(O)c1csc(NCCc2ccncc2)n1",
"O=C(O)c1cnc(NCCc2ccncc2)s1",
"O=C(O)c1cnc(NCCc2ccsc2)cn1",
"O=C(O)c1ncsc1NCCc1ccncc1",
"CCc1nnc(NC(=O)c2cccc(O)c2)s1",
"CCc1nnc(NC(=O)c2ccc(O)cc2)s1",
"Cc1cc(C(N)=S)nc(OCc2ccco2)n1",
"COc1cccnc1C(=O)c1csc(CN)n1",
"Cc1cccc(C(N)=NO)c1Sc1ncco1",
"Cc1nnc(NC(=O)Cc2cccc(O)... | [
0.15744665265083313,
0.15729880332946777,
0.15362291038036346,
0.1534002125263214,
0.15244796872138977,
0.1519535630941391,
0.1491905003786087,
0.1486990600824356,
0.1482679396867752,
0.14757101237773895,
0.14683720469474792,
0.14631399512290955,
0.14470753073692322,
0.14366430044174194,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,167 | test | O=C(O)C1CCCN1c1c2ccsc2ncn1 | [M-H]- | null | null | 248.04992 | 30 | null | null | 3,139 | 3,628 | 0.069296 | O=C(O)c1csc(NCCc2ccncc2)n1 | 0.161888 | [
"O=C(O)c1csc(NCCc2ccncc2)n1",
"O=C(O)c1cnc(NCCc2ccncc2)s1",
"O=C(O)c1cnc(NCCc2ccsc2)cn1",
"CCc1nnc(NC(=O)c2cccc(O)c2)s1",
"Cc1cc(C(N)=S)nc(OCc2ccco2)n1",
"CCc1nnc(NC(=O)c2ccc(O)cc2)s1",
"O=C(O)c1ncsc1NCCc1ccncc1",
"O=C(O)c1ccc(NCCc2ccsc2)nn1",
"Cc1nnc(NC(=O)Cc2cccc(O)c2)s1",
"COCc1nnc(NC(=O)c2cccc... | [
0.1618880331516266,
0.16158273816108704,
0.15802885591983795,
0.15654826164245605,
0.1556311547756195,
0.15551652014255524,
0.15435467660427094,
0.15186858177185059,
0.15064488351345062,
0.14858341217041016,
0.1485629826784134,
0.14789408445358276,
0.1478855162858963,
0.1468925178050995,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,168 | test | O=C(O)C1CCCN1c1c2ccsc2ncn1 | [M-H]- | null | null | 248.04992 | 20 | null | null | 2,735 | 3,628 | 0.05643 | O=C(O)c1csc(NCCc2ccncc2)n1 | 0.135304 | [
"O=C(O)c1csc(NCCc2ccncc2)n1",
"O=C(O)c1cnc(NCCc2ccncc2)s1",
"Cc1cc(C(N)=S)nc(OCc2ccco2)n1",
"CNC(=O)c1ccc2c(=O)n(C)c(=S)[nH]c2c1",
"CCc1nnc(NC(=O)c2ccc(O)cc2)s1",
"O=C(O)c1cnc(NCCc2ccsc2)cn1",
"CCc1nnc(NC(=O)c2cccc(O)c2)s1",
"O=C(O)c1cc(NCCc2nccs2)ccn1",
"O=C(O)c1ccc(NCCc2ccsc2)nn1",
"CCc1c(O)n(-c... | [
0.13530397415161133,
0.13457641005516052,
0.13436615467071533,
0.13361354172229767,
0.1331602782011032,
0.13272720575332642,
0.1311185657978058,
0.128618523478508,
0.12853854894638062,
0.12831558287143707,
0.12816905975341797,
0.12658831477165222,
0.12646976113319397,
0.12470324337482452,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,169 | test | O=C(O)C1CCCN1c1c2ccsc2ncn1 | [M-H]- | null | null | 248.04992 | 60 | null | null | 3,203 | 3,628 | 0.066224 | O=C(O)c1csc(NCCc2ccncc2)n1 | 0.157715 | [
"O=C(O)c1csc(NCCc2ccncc2)n1",
"O=C(O)c1cnc(NCCc2ccncc2)s1",
"O=C(O)c1cnc(NCCc2ccsc2)cn1",
"O=C(O)c1ncsc1NCCc1ccncc1",
"CCc1nnc(NC(=O)c2cccc(O)c2)s1",
"CCc1nnc(NC(=O)c2ccc(O)cc2)s1",
"Cc1cc(C(N)=S)nc(OCc2ccco2)n1",
"COc1cccnc1C(=O)c1csc(CN)n1",
"Cc1cccc(C(N)=NO)c1Sc1ncco1",
"Cc1nnc(NC(=O)Cc2cccc(O)... | [
0.15771526098251343,
0.1575532853603363,
0.15395407378673553,
0.15342921018600464,
0.1526619791984558,
0.15223686397075653,
0.14954614639282227,
0.14888934791088104,
0.14842090010643005,
0.14773768186569214,
0.1471729576587677,
0.14672327041625977,
0.14481040835380554,
0.1439386010169983,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,170 | test | O=C(O)C1CCCN1c1c2ccsc2ncn1 | [M-H]- | null | null | 248.04992 | 30 | null | null | 3,139 | 3,628 | 0.069289 | O=C(O)c1csc(NCCc2ccncc2)n1 | 0.161888 | [
"O=C(O)c1csc(NCCc2ccncc2)n1",
"O=C(O)c1cnc(NCCc2ccncc2)s1",
"O=C(O)c1cnc(NCCc2ccsc2)cn1",
"CCc1nnc(NC(=O)c2cccc(O)c2)s1",
"Cc1cc(C(N)=S)nc(OCc2ccco2)n1",
"CCc1nnc(NC(=O)c2ccc(O)cc2)s1",
"O=C(O)c1ncsc1NCCc1ccncc1",
"O=C(O)c1ccc(NCCc2ccsc2)nn1",
"Cc1nnc(NC(=O)Cc2cccc(O)c2)s1",
"COCc1nnc(NC(=O)c2cccc... | [
0.16188785433769226,
0.16158364713191986,
0.15802910923957825,
0.15654140710830688,
0.1556292176246643,
0.1555073857307434,
0.15436021983623505,
0.15186752378940582,
0.15063664317131042,
0.14857682585716248,
0.1485547125339508,
0.14789050817489624,
0.14788192510604858,
0.146890789270401,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,171 | test | O=C(O)C1CCCN1c1c2ccsc2ncn1 | [M-H]- | null | null | 248.04992 | 20 | null | null | 2,735 | 3,628 | 0.056432 | O=C(O)c1csc(NCCc2ccncc2)n1 | 0.135298 | [
"O=C(O)c1csc(NCCc2ccncc2)n1",
"O=C(O)c1cnc(NCCc2ccncc2)s1",
"Cc1cc(C(N)=S)nc(OCc2ccco2)n1",
"CNC(=O)c1ccc2c(=O)n(C)c(=S)[nH]c2c1",
"CCc1nnc(NC(=O)c2ccc(O)cc2)s1",
"O=C(O)c1cnc(NCCc2ccsc2)cn1",
"CCc1nnc(NC(=O)c2cccc(O)c2)s1",
"O=C(O)c1cc(NCCc2nccs2)ccn1",
"O=C(O)c1ccc(NCCc2ccsc2)nn1",
"CCc1c(O)n(-c... | [
0.13529789447784424,
0.134568989276886,
0.13435934484004974,
0.13361302018165588,
0.13315950334072113,
0.13271984457969666,
0.13111932575702667,
0.12861154973506927,
0.12853127717971802,
0.12831377983093262,
0.12816832959651947,
0.12659111618995667,
0.12646593153476715,
0.12470685690641403... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,172 | test | O=C(O)C1CCCN1c1c2ccsc2ncn1 | [M+H]+ | null | null | 250.06447 | 20 | null | null | 2,923 | 3,628 | 0.065753 | CC(=O)c1cc2c(N)c(C(N)=O)sc2nc1C | 0.16988 | [
"CC(=O)c1cc2c(N)c(C(N)=O)sc2nc1C",
"CNC(=O)c1ccc2c(=O)n(C)c(=S)[nH]c2c1",
"Cc1ccc(-c2nn(CC(N)=O)c(=S)o2)cc1",
"CC(=O)N(C)c1ccc2c(C(N)=O)nsc2c1",
"CCc1c(O)n(-c2cccnc2)c(=S)[nH]c1=O",
"Cc1cc(C)c2c(NC=O)c(NC=O)sc2n1",
"Cn1c(=O)n(C)c(=S)n(-c2ccccc2)c1=O",
"Cc1nc(-c2cccc(CSC(N)=O)c2)no1",
"CCn1c(O)c(C=C2... | [
0.16987958550453186,
0.16264215111732483,
0.16038760542869568,
0.15973523259162903,
0.1596851497888565,
0.15851309895515442,
0.15573453903198242,
0.15565605461597443,
0.15492767095565796,
0.1526317149400711,
0.15188516676425934,
0.1514476239681244,
0.1512654721736908,
0.15074104070663452,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,173 | test | O=C(O)C1CCCN1c1c2ccsc2ncn1 | [M+H]+ | null | null | 250.06447 | 20 | null | null | 2,512 | 3,628 | 0.051076 | CC(=O)c1cc2c(N)c(C(N)=O)sc2nc1C | 0.166718 | [
"CC(=O)c1cc2c(N)c(C(N)=O)sc2nc1C",
"Cc1ccc(-c2nn(CC(N)=O)c(=S)o2)cc1",
"CC(=O)N(C)c1ccc2c(C(N)=O)nsc2c1",
"Cc1nc(-c2cccc(CSC(N)=O)c2)no1",
"CC1=NC(=O)C(C)(c2ccnc(C(N)=O)c2)S1",
"Cc1cc(C)c2c(NC=O)c(NC=O)sc2n1",
"CCc1c(O)n(-c2cccnc2)c(=S)[nH]c1=O",
"Cc1nc(-c2cc(C(N)=O)c(=O)[nH]c2C)cs1",
"CC(C)c1nc(-c2... | [
0.16671845316886902,
0.16141477227210999,
0.15917439758777618,
0.15618166327476501,
0.1541939079761505,
0.15127578377723694,
0.15024305880069733,
0.14901597797870636,
0.1487472504377365,
0.14848297834396362,
0.1477445662021637,
0.1460973024368286,
0.1457645446062088,
0.14377540349960327,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,174 | test | O=C(O)C1CCCN1c1c2ccsc2ncn1 | [M+H]+ | null | null | 250.06447 | 60 | null | null | 3,123 | 3,628 | 0.055741 | CC(=O)c1cc2c(N)c(C(N)=O)sc2nc1C | 0.15175 | [
"CC(=O)c1cc2c(N)c(C(N)=O)sc2nc1C",
"CC(=O)N(C)c1ccc2c(C(N)=O)nsc2c1",
"CNC(=O)c1ccc2c(=O)n(C)c(=S)[nH]c2c1",
"Cc1cc(C)c2c(NC=O)c(NC=O)sc2n1",
"Cc1cc(C(N)=S)nc(OCc2ccco2)n1",
"CCn1c(O)c(C=C2C=CC=N2)c(=O)[nH]c1=S",
"Cc1ccccc1-c1nnc(SCC(N)=O)o1",
"CCc1c(O)n(-c2cccnc2)c(=S)[nH]c1=O",
"Cc1ccc(-c2nn(CC(N)... | [
0.15174996852874756,
0.14617256820201874,
0.14440038800239563,
0.14365777373313904,
0.14264017343521118,
0.14257538318634033,
0.14098772406578064,
0.1400742530822754,
0.1398913860321045,
0.13862666487693787,
0.13744142651557922,
0.13734205067157745,
0.13572242856025696,
0.13541916012763977... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,175 | test | O=C(O)C1CCCN1c1c2ccsc2ncn1 | [M+H]+ | null | null | 250.06447 | 20 | null | null | 2,287 | 3,628 | 0.063979 | CCOC(=O)Nc1nc(-c2cccnc2)cs1 | 0.147567 | [
"CCOC(=O)Nc1nc(-c2cccnc2)cs1",
"CCOC(=O)Nc1nc(-c2ccncc2)cs1",
"CCc1c(O)n(-c2cccnc2)c(=S)[nH]c1=O",
"CNC(=O)c1ccc2c(=O)n(C)c(=S)[nH]c2c1",
"CC(=O)c1cc2c(N)c(C(N)=O)sc2nc1C",
"CCOC(=O)Nc1nc(-c2ccccn2)cs1",
"CSc1nc(O)c(Nc2ccccc2)c(=O)[nH]1",
"Cc1nnc(NC(=O)c2ccc(C)c(O)c2)s1",
"CCNC(=O)c1ccc2c(=O)[nH]c(=... | [
0.14756737649440765,
0.147018164396286,
0.14038152992725372,
0.13999688625335693,
0.1367770880460739,
0.13566641509532928,
0.13232377171516418,
0.1313260793685913,
0.13097316026687622,
0.13070039451122284,
0.12991003692150116,
0.1296250969171524,
0.12952247262001038,
0.129027858376503,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,176 | test | O=C(O)C1CCCN1c1c2ccsc2ncn1 | [M+H]+ | null | null | 250.06447 | 45 | null | null | 2,671 | 3,628 | 0.047527 | CC(=O)c1cc2c(N)c(C(N)=O)sc2nc1C | 0.150874 | [
"CC(=O)c1cc2c(N)c(C(N)=O)sc2nc1C",
"CC(=O)N(C)c1ccc2c(C(N)=O)nsc2c1",
"Cc1ccc(-c2nn(CC(N)=O)c(=S)o2)cc1",
"Cc1cc(C)c2c(NC=O)c(NC=O)sc2n1",
"CNC(=O)c1ccc2c(=O)n(C)c(=S)[nH]c2c1",
"Cc1nc(-c2cccc(CSC(N)=O)c2)no1",
"CCc1c(O)n(-c2cccnc2)c(=S)[nH]c1=O",
"CC1=NC(=O)C(C)(c2ccnc(C(N)=O)c2)S1",
"Cn1c(=O)n(C)c... | [
0.1508735865354538,
0.14598573744297028,
0.1455007642507553,
0.14091216027736664,
0.1405344009399414,
0.13939015567302704,
0.13868315517902374,
0.13848689198493958,
0.1369587630033493,
0.13564735651016235,
0.13482268154621124,
0.13276050984859467,
0.13259939849376678,
0.13118937611579895,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,177 | test | O=C(O)C1CCCN1c1c2ccsc2ncn1 | [M+H]+ | null | null | 250.06447 | 60 | null | null | 3,123 | 3,628 | 0.05574 | CC(=O)c1cc2c(N)c(C(N)=O)sc2nc1C | 0.151753 | [
"CC(=O)c1cc2c(N)c(C(N)=O)sc2nc1C",
"CC(=O)N(C)c1ccc2c(C(N)=O)nsc2c1",
"CNC(=O)c1ccc2c(=O)n(C)c(=S)[nH]c2c1",
"Cc1cc(C)c2c(NC=O)c(NC=O)sc2n1",
"Cc1cc(C(N)=S)nc(OCc2ccco2)n1",
"CCn1c(O)c(C=C2C=CC=N2)c(=O)[nH]c1=S",
"Cc1ccccc1-c1nnc(SCC(N)=O)o1",
"CCc1c(O)n(-c2cccnc2)c(=S)[nH]c1=O",
"Cc1ccc(-c2nn(CC(N)... | [
0.1517530232667923,
0.14617419242858887,
0.14439961314201355,
0.1436607986688614,
0.14264267683029175,
0.14257708191871643,
0.1409902423620224,
0.14007499814033508,
0.13989363610744476,
0.13863010704517365,
0.1374455839395523,
0.13734111189842224,
0.1357264220714569,
0.13541993498802185,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,178 | test | O=C(O)C1CCCN1c1c2ccsc2ncn1 | [M+H]+ | null | null | 250.06447 | 20 | null | null | 2,287 | 3,628 | 0.063913 | CCOC(=O)Nc1nc(-c2cccnc2)cs1 | 0.147297 | [
"CCOC(=O)Nc1nc(-c2cccnc2)cs1",
"CCOC(=O)Nc1nc(-c2ccncc2)cs1",
"CCc1c(O)n(-c2cccnc2)c(=S)[nH]c1=O",
"CNC(=O)c1ccc2c(=O)n(C)c(=S)[nH]c2c1",
"CC(=O)c1cc2c(N)c(C(N)=O)sc2nc1C",
"CCOC(=O)Nc1nc(-c2ccccn2)cs1",
"CSc1nc(O)c(Nc2ccccc2)c(=O)[nH]1",
"Cc1nnc(NC(=O)c2ccc(C)c(O)c2)s1",
"CCNC(=O)c1ccc2c(=O)[nH]c(=... | [
0.14729666709899902,
0.14673414826393127,
0.14010554552078247,
0.13976511359214783,
0.13642069697380066,
0.13540130853652954,
0.1323120892047882,
0.13128076493740082,
0.13081878423690796,
0.1302320957183838,
0.1296500712633133,
0.12935754656791687,
0.12925012409687042,
0.12901121377944946,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,179 | test | O=C(O)C1CCCN1c1c2ccsc2ncn1 | [M+H]+ | null | null | 250.06447 | 45 | null | null | 2,670 | 3,628 | 0.047478 | CC(=O)c1cc2c(N)c(C(N)=O)sc2nc1C | 0.150591 | [
"CC(=O)c1cc2c(N)c(C(N)=O)sc2nc1C",
"CC(=O)N(C)c1ccc2c(C(N)=O)nsc2c1",
"Cc1ccc(-c2nn(CC(N)=O)c(=S)o2)cc1",
"Cc1cc(C)c2c(NC=O)c(NC=O)sc2n1",
"CNC(=O)c1ccc2c(=O)n(C)c(=S)[nH]c2c1",
"Cc1nc(-c2cccc(CSC(N)=O)c2)no1",
"CCc1c(O)n(-c2cccnc2)c(=S)[nH]c1=O",
"CC1=NC(=O)C(C)(c2ccnc(C(N)=O)c2)S1",
"Cn1c(=O)n(C)c... | [
0.15059110522270203,
0.1457337737083435,
0.1452103853225708,
0.14074543118476868,
0.14035241305828094,
0.13905662298202515,
0.1384688913822174,
0.13820898532867432,
0.13678821921348572,
0.1354089081287384,
0.13462615013122559,
0.13254213333129883,
0.1323101967573166,
0.13092628121376038,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,180 | test | Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 | [M+H]+ | null | null | 250.06447 | 20 | null | null | 3,015 | 3,627 | 0.059966 | CN1Cc2sccc2-n2cnc(C(=O)O)c2C1 | 0.184719 | [
"CN1Cc2sccc2-n2cnc(C(=O)O)c2C1",
"Cc1sc2c(c1C)C1=NC(CO)C(=O)N1C=N2",
"COc1ncnc2c1NC1=C(S2)C(=O)CCC1",
"CS(=O)(=O)c1[nH]nc2c1CCc1cnccc1-2",
"Nc1c2c(c(O)c3c1=C(CO)C=N3)=NCCS2",
"Cn1ncc2c1-c1c(csc1OC(N)=O)CC2",
"O=C1CSc2ccc(C3CNC(=O)N3)cc2N1",
"Cn1nc(-c2ccc3c(c2)OCO3)n(C)c1=S",
"Oc1ccc(-n2nnc(S)c2C2CC2... | [
0.18471947312355042,
0.17462965846061707,
0.17404669523239136,
0.17254482209682465,
0.16978755593299866,
0.1695166528224945,
0.16893920302391052,
0.1676483452320099,
0.16684851050376892,
0.16410475969314575,
0.16356438398361206,
0.16308239102363586,
0.16299797594547272,
0.1629299819469452,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,181 | test | Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 | [M+H]+ | null | null | 250.06447 | 20 | null | null | 2,797 | 3,627 | 0.079187 | CN1Cc2sccc2-n2cnc(C(=O)O)c2C1 | 0.18122 | [
"CN1Cc2sccc2-n2cnc(C(=O)O)c2C1",
"CS(=O)(=O)c1[nH]nc2c1CCc1cnccc1-2",
"COc1ncnc2c1NC1=C(S2)C(=O)CCC1",
"Cc1sc2c(c1C)C1=NC(CO)C(=O)N1C=N2",
"c1ccc2c(c1)OCC(CSc1ncn[nH]1)O2",
"Cc1[nH]nc2c1N(C)S(=O)(=O)c1ccccc1-2",
"Cn1nc(-c2ccc3c(c2)OCO3)n(C)c1=S",
"Oc1ccc(-n2nnc(S)c2C2CC2)c(O)c1",
"CN(C)C=CC(=O)c1cnc... | [
0.18121975660324097,
0.17226281762123108,
0.17065635323524475,
0.16961583495140076,
0.16604328155517578,
0.16561400890350342,
0.16543611884117126,
0.16400480270385742,
0.16340619325637817,
0.16274884343147278,
0.16262784600257874,
0.1619725525379181,
0.16125650703907013,
0.159663587808609,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,182 | test | Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 | [M+H]+ | null | null | 250.06447 | 60 | null | null | 2,989 | 3,627 | 0.054731 | CN1Cc2sccc2-n2cnc(C(=O)O)c2C1 | 0.169735 | [
"CN1Cc2sccc2-n2cnc(C(=O)O)c2C1",
"Oc1ccc(-n2nnc(S)c2C2CC2)c(O)c1",
"O=C1CSc2ccc(C3CNC(=O)N3)cc2N1",
"COc1ncnc2c1NC1=C(S2)C(=O)CCC1",
"Cn1ncc2c1-c1c(csc1OC(N)=O)CC2",
"Cn1nc(-c2ccc3c(c2)OCO3)n(C)c1=S",
"CS(=O)(=O)c1[nH]nc2c1CCc1cnccc1-2",
"Cc1[nH]nc2c1N(C)S(=O)(=O)c1ccccc1-2",
"Cc1sc2c(c1C)C1=NC(CO)C... | [
0.1697351336479187,
0.1630326509475708,
0.1570354551076889,
0.1560712456703186,
0.15601307153701782,
0.15331301093101501,
0.15313571691513062,
0.15191109478473663,
0.15166893601417542,
0.14901506900787354,
0.1476517617702484,
0.14690622687339783,
0.14630819857120514,
0.1463075876235962,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,183 | test | Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 | [M+H]+ | null | null | 250.06447 | 15 | null | null | 410 | 3,627 | 0.126326 | CN(C(=O)Cn1ccccc1=O)c1nccs1 | 0.159851 | [
"CN(C(=O)Cn1ccccc1=O)c1nccs1",
"Cc1cccn(CC(=O)Nc2nccs2)c1=O",
"Cn1ccc(C(=O)NCc2cncs2)cc1=O",
"Nc1ccc(NC(=O)Cn2ccsc2=O)cc1",
"Nc1cccc(NC(=O)Cn2ccsc2=O)c1",
"Cc1csc(CC(=O)NN=Cc2ccco2)n1",
"COc1ncccc1C(=O)Nc1nc(C)cs1",
"Cn1ccc(C(=O)NCc2nccs2)cc1=O",
"CN(Cc1cscn1)C(=O)c1cncc(O)c1",
"COc1ncccc1C(=O)Nc1... | [
0.15985143184661865,
0.15536966919898987,
0.15453198552131653,
0.15327711403369904,
0.153059720993042,
0.15158632397651672,
0.15158292651176453,
0.15117990970611572,
0.15090735256671906,
0.1501483917236328,
0.15001752972602844,
0.14985141158103943,
0.14910918474197388,
0.14845015108585358,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,184 | test | Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 | [M+H]+ | null | null | 250.06447 | 20 | null | null | 967 | 3,627 | 0.119547 | Cn1ccc(C(=O)NCc2cncs2)cc1=O | 0.157608 | [
"Cn1ccc(C(=O)NCc2cncs2)cc1=O",
"Cc1cccn(CC(=O)Nc2nccs2)c1=O",
"Cc1csc(CC(=O)NN=Cc2ccco2)n1",
"CN(C(=O)Cn1ccccc1=O)c1nccs1",
"Cc1ccn(CC(=O)Nc2nccs2)c(=O)c1",
"COc1ncccc1C(=O)Nc1nc(C)cs1",
"COc1ccc(C(=O)Nc2nc(C)ns2)cc1",
"CN(Cc1cccs1)c1nccc(C(=O)O)n1",
"COc1cc(C(=O)Cc2csc(C)n2)ncn1",
"Cn1ccc(C(=O)NC... | [
0.1576075702905655,
0.15699222683906555,
0.15558385848999023,
0.15552081167697906,
0.15397778153419495,
0.15391674637794495,
0.15339702367782593,
0.1528739631175995,
0.15216007828712463,
0.15206530690193176,
0.15181639790534973,
0.1517142653465271,
0.1517091691493988,
0.15169383585453033,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,185 | test | Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 | [M+H]+ | null | null | 250.06447 | 30 | null | null | 1,041 | 3,627 | 0.126536 | Cc1nnc(NC(=O)Cc2ccc(O)cc2)s1 | 0.175441 | [
"Cc1nnc(NC(=O)Cc2ccc(O)cc2)s1",
"Cc1nnc(NC(=O)Cc2cccc(O)c2)s1",
"CCc1nnc(NC(=O)c2ccc(O)cc2)s1",
"Cc1nnc(NC(=O)c2ccc(C)c(O)c2)s1",
"CN(CC=O)C(=O)Nc1nc2ccccc2s1",
"CCc1nnc(NC(=O)c2cccc(O)c2)s1",
"Cc1nnc(NC(=O)c2cccc(O)c2C)s1",
"CC(NC(=O)c1cncc(O)c1)c1nccs1",
"Cn1ccc(C(=O)NCc2nccs2)cc1=O",
"O=C(NCC(O... | [
0.1754412055015564,
0.1727299690246582,
0.16825264692306519,
0.1651783585548401,
0.164061039686203,
0.16396258771419525,
0.16283154487609863,
0.16203436255455017,
0.16159112751483917,
0.1609463393688202,
0.16015803813934326,
0.16013792157173157,
0.1600458025932312,
0.1600194275379181,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,186 | test | Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 | [M+H]+ | null | null | 250.06447 | 30 | null | null | 595 | 3,627 | 0.127121 | Cc1nnc(NC(=O)Cc2ccc(O)cc2)s1 | 0.168241 | [
"Cc1nnc(NC(=O)Cc2ccc(O)cc2)s1",
"Cc1nnc(NC(=O)Cc2cccc(O)c2)s1",
"CCc1nnc(NC(=O)c2ccc(O)cc2)s1",
"Cc1csc(=O)n1CC(=O)Nc1cccnc1",
"CCc1nnc(NC(=O)c2cccc(O)c2)s1",
"Cc1ccc(OCC(=O)Nc2nncs2)cc1",
"Cc1nnc(NC(=O)c2cccc(O)c2C)s1",
"Cc1nnc(NCc2ccc3c(c2)OCO3)s1",
"Cn1ccc(C(=O)NCc2nccs2)cc1=O",
"Cc1cccc(=O)n1C... | [
0.1682412326335907,
0.16403844952583313,
0.16217094659805298,
0.1565711796283722,
0.156350240111351,
0.15514209866523743,
0.15452557802200317,
0.1540352702140808,
0.15397413074970245,
0.15367168188095093,
0.1536450982093811,
0.1527574509382248,
0.1524854451417923,
0.15236331522464752,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,187 | test | Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 | [M+H]+ | null | null | 250.06447 | 20 | null | null | 1,015 | 3,627 | 0.109742 | CCc1nnc(NC(=O)c2ccc(O)cc2)s1 | 0.158798 | [
"CCc1nnc(NC(=O)c2ccc(O)cc2)s1",
"CCc1nnc(NC(=O)c2cccc(O)c2)s1",
"Cc1nnc(NC(=O)Cc2cccc(O)c2)s1",
"Cc1nnc(NC(=O)c2ccc(C)c(O)c2)s1",
"Cc1nnc(NC(=O)Cc2ccc(O)cc2)s1",
"O=C(O)c1csc(NCCc2ccncc2)n1",
"Cc1nnc(NC(=O)c2cccc(O)c2C)s1",
"O=C(O)c1cnc(NCCc2ccncc2)s1",
"Cc1cc(C(N)=S)nc(OCc2ccco2)n1",
"COCc1nnc(NC... | [
0.15879760682582855,
0.15799304842948914,
0.15511924028396606,
0.15234285593032837,
0.15193183720111847,
0.15151730179786682,
0.1493937373161316,
0.14821282029151917,
0.14813435077667236,
0.14794045686721802,
0.1460033655166626,
0.14555157721042633,
0.14542140066623688,
0.1448780596256256,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,188 | test | Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 | [M+H]+ | null | null | 250.06447 | 60 | null | null | 414 | 3,627 | 0.124548 | Cc1cccc(=O)n1CC(=O)Nc1nccs1 | 0.166146 | [
"Cc1cccc(=O)n1CC(=O)Nc1nccs1",
"Cc1csc(=O)n1CC(=O)Nc1ccccn1",
"Cc1ccc(OCC(=O)Nc2nncs2)cc1",
"Cc1csc(=O)n1CC(=O)Nc1cccnc1",
"COc1ncccc1NC(=O)c1scnc1C",
"Cc1ccccc1OCC(=O)Nc1nncs1",
"COc1ccccc1CC(=O)Nc1nncs1",
"CN(C(=O)Cn1ccccc1=O)c1nccs1",
"Cc1ccccc1S(=O)(=O)Nc1ncccn1",
"Cc1ncccc1S(=O)(=O)Nc1ccccn1"... | [
0.16614645719528198,
0.16250769793987274,
0.1615050882101059,
0.16118165850639343,
0.15826718509197235,
0.15610522031784058,
0.1557110995054245,
0.15544092655181885,
0.15480582416057587,
0.15299086272716522,
0.15282271802425385,
0.15188747644424438,
0.15170881152153015,
0.1515696793794632,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,189 | test | Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 | [M+H]+ | null | null | 250.06447 | 30 | null | null | 423 | 3,627 | 0.126257 | Cc1csc(=O)n1CC(=O)Nc1ccccn1 | 0.161369 | [
"Cc1csc(=O)n1CC(=O)Nc1ccccn1",
"Cc1csc(=O)n1CC(=O)Nc1cccnc1",
"Cc1cccc(=O)n1CC(=O)Nc1nccs1",
"CN(C(=O)Cn1ccccc1=O)c1nccs1",
"Cc1nnc(NC(=O)Cc2ccc(O)cc2)s1",
"Cc1ccc(OCC(=O)Nc2nncs2)cc1",
"Cc1ccccc1S(=O)(=O)Nc1ncccn1",
"Cn1ccc(C(=O)NCc2nccs2)cc1=O",
"Cc1nnc(NC(=O)Cc2cccc(O)c2)s1",
"Cc1ccccc1S(=O)(=O... | [
0.16136881709098816,
0.16050055623054504,
0.15945687890052795,
0.15820971131324768,
0.1578497588634491,
0.15755411982536316,
0.15330412983894348,
0.1527896225452423,
0.15253175795078278,
0.15072429180145264,
0.1505008339881897,
0.14994119107723236,
0.1495157778263092,
0.14941078424453735,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,190 | test | Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 | [M+H]+ | null | null | 250.06447 | 20 | null | null | 1,047 | 3,627 | 0.109393 | CCc1nnc(NC(=O)c2ccc(O)cc2)s1 | 0.159308 | [
"CCc1nnc(NC(=O)c2ccc(O)cc2)s1",
"CCc1nnc(NC(=O)c2cccc(O)c2)s1",
"Cc1nnc(NC(=O)Cc2cccc(O)c2)s1",
"Cc1nnc(NC(=O)c2ccc(C)c(O)c2)s1",
"O=C(O)c1csc(NCCc2ccncc2)n1",
"Cc1nnc(NC(=O)Cc2ccc(O)cc2)s1",
"Cc1nnc(NC(=O)c2cccc(O)c2C)s1",
"O=C(O)c1cnc(NCCc2ccncc2)s1",
"Cc1cc(C(N)=S)nc(OCc2ccco2)n1",
"COCc1nnc(NC... | [
0.15930797159671783,
0.1583576649427414,
0.15533488988876343,
0.15284769237041473,
0.15231327712535858,
0.15225917100906372,
0.14983056485652924,
0.1491125524044037,
0.1489546298980713,
0.14861619472503662,
0.14634156227111816,
0.14582940936088562,
0.1457907259464264,
0.14577817916870117,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,191 | test | Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 | [M+H]+ | null | null | 250.06447 | 60 | null | null | 414 | 3,627 | 0.124538 | Cc1cccc(=O)n1CC(=O)Nc1nccs1 | 0.166137 | [
"Cc1cccc(=O)n1CC(=O)Nc1nccs1",
"Cc1csc(=O)n1CC(=O)Nc1ccccn1",
"Cc1ccc(OCC(=O)Nc2nncs2)cc1",
"Cc1csc(=O)n1CC(=O)Nc1cccnc1",
"COc1ncccc1NC(=O)c1scnc1C",
"Cc1ccccc1OCC(=O)Nc1nncs1",
"COc1ccccc1CC(=O)Nc1nncs1",
"CN(C(=O)Cn1ccccc1=O)c1nccs1",
"Cc1ccccc1S(=O)(=O)Nc1ncccn1",
"Cc1ncccc1S(=O)(=O)Nc1ccccn1"... | [
0.16613659262657166,
0.16249683499336243,
0.16149543225765228,
0.1611691117286682,
0.15826517343521118,
0.1560964286327362,
0.15570366382598877,
0.1554325819015503,
0.15479499101638794,
0.15298014879226685,
0.15280401706695557,
0.1518748551607132,
0.15169382095336914,
0.1515621542930603,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,192 | test | Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 | [M+H]+ | null | null | 250.06447 | 30 | null | null | 427 | 3,627 | 0.126465 | Cc1csc(=O)n1CC(=O)Nc1ccccn1 | 0.161349 | [
"Cc1csc(=O)n1CC(=O)Nc1ccccn1",
"Cc1csc(=O)n1CC(=O)Nc1cccnc1",
"Cc1cccc(=O)n1CC(=O)Nc1nccs1",
"Cc1nnc(NC(=O)Cc2ccc(O)cc2)s1",
"CN(C(=O)Cn1ccccc1=O)c1nccs1",
"Cc1ccc(OCC(=O)Nc2nncs2)cc1",
"Cc1ccccc1S(=O)(=O)Nc1ncccn1",
"Cc1nnc(NC(=O)Cc2cccc(O)c2)s1",
"Cn1ccc(C(=O)NCc2nccs2)cc1=O",
"Cc1ccccc1S(=O)(=O... | [
0.16134923696517944,
0.16069063544273376,
0.15939930081367493,
0.1586172729730606,
0.15801408886909485,
0.15756796300411224,
0.15358558297157288,
0.15326832234859467,
0.15285536646842957,
0.1510714441537857,
0.15075434744358063,
0.1500961184501648,
0.1497773379087448,
0.14974984526634216,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,193 | test | O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1 | [M-H]- | null | null | 320.98729 | 20 | null | null | 3 | 278 | 0.125075 | C1CC1CNC(=O)C2=CC(=C(C=C2Cl)Cl)S(=O)(=O)N | 0.130993 | [
"C1CC1CNC(=O)C2=CC(=C(C=C2Cl)Cl)S(=O)(=O)N",
"C1CS(=O)(=O)CC1NC(=O)NC2=C(C=CC=C2Cl)Cl",
"O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1",
"CC1C(=O)NCCN1S(=O)(=O)C2=C(C=CC=C2Cl)Cl",
"CC1CS(=O)(=O)CCN1C(=O)C2=C(C=CC(=N2)Cl)Cl",
"C1CC(S(=O)(=O)C1)CNC(=O)C2=C(C=CC(=N2)Cl)Cl",
"C1CS(=O)(=O)CC1NC(=O)NC2=C(C=C(C=C2)Cl... | [
0.13099305331707,
0.130157008767128,
0.1250745952129364,
0.12298346310853958,
0.12267685681581497,
0.12223206460475922,
0.12124864757061005,
0.12112155556678772,
0.12038040161132812,
0.11993374675512314,
0.11942557245492935,
0.1192798763513565,
0.1191570982336998,
0.11834700405597687,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,194 | test | O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1 | [M-H]- | null | null | 320.98729 | 20 | null | null | 3 | 278 | 0.118744 | C1CC1CNC(=O)C2=CC(=C(C=C2Cl)Cl)S(=O)(=O)N | 0.126029 | [
"C1CC1CNC(=O)C2=CC(=C(C=C2Cl)Cl)S(=O)(=O)N",
"C1CS(=O)(=O)CC1NC(=O)NC2=C(C=CC=C2Cl)Cl",
"O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1",
"C1CC(S(=O)(=O)C1)CNC(=O)C2=C(C=CC(=N2)Cl)Cl",
"CC1C(=O)NCCN1S(=O)(=O)C2=C(C=CC=C2Cl)Cl",
"CC1CS(=O)(=O)CCN1C(=O)C2=C(C=CC(=N2)Cl)Cl",
"C1CS(=O)(=O)CC1NC(=O)NC2=C(C=C(C=C2)Cl... | [
0.1260293573141098,
0.12510301172733307,
0.11874356865882874,
0.11680346727371216,
0.11656282842159271,
0.11640585958957672,
0.1162465363740921,
0.11567573994398117,
0.11560385674238205,
0.11481685936450958,
0.11440478265285492,
0.11414284259080887,
0.11407117545604706,
0.1136002168059349,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,195 | test | O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1 | [M-H]- | null | null | 320.98729 | 15 | null | null | 3 | 278 | 0.11299 | C1CC1CNC(=O)C2=CC(=C(C=C2Cl)Cl)S(=O)(=O)N | 0.120496 | [
"C1CC1CNC(=O)C2=CC(=C(C=C2Cl)Cl)S(=O)(=O)N",
"C1CS(=O)(=O)CC1NC(=O)NC2=C(C=CC=C2Cl)Cl",
"O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1",
"C1CC(S(=O)(=O)C1)CNC(=O)C2=C(C=CC(=N2)Cl)Cl",
"C1C(CN(C1=O)CC2=C(C=CC=C2Cl)Cl)S(=O)(=O)N",
"C1CCN(C1)C(=O)C2=CC(=C(C=C2Cl)Cl)S(=O)(=O)N",
"CC1(CS(=O)(=O)N(C1=O)CC2=C(C=CC(=N... | [
0.12049616873264313,
0.11851118505001068,
0.11299005150794983,
0.11062578111886978,
0.11026696860790253,
0.10978565365076065,
0.10968463867902756,
0.10955816507339478,
0.10937739908695221,
0.10928931832313538,
0.10884654521942139,
0.10859456658363342,
0.10726213455200195,
0.107028670608997... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,196 | test | O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1 | [M-H]- | null | null | 320.98729 | 60 | null | null | 3 | 278 | 0.113141 | C1CS(=O)(=O)CC1NC(=O)NC2=C(C=CC=C2Cl)Cl | 0.121297 | [
"C1CS(=O)(=O)CC1NC(=O)NC2=C(C=CC=C2Cl)Cl",
"C1CC1CNC(=O)C2=CC(=C(C=C2Cl)Cl)S(=O)(=O)N",
"O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1",
"C1CS(=O)(=O)CC1NC(=O)NC2=C(C=C(C=C2)Cl)Cl",
"C1CC(S(=O)(=O)C1)CNC(=O)C2=C(C=CC(=N2)Cl)Cl",
"CC1C(=O)NCCN1S(=O)(=O)C2=C(C=CC=C2Cl)Cl",
"CC1CS(=O)(=O)CCN1C(=O)C2=C(C=CC(=N2)Cl... | [
0.12129701673984528,
0.12040448188781738,
0.11314065754413605,
0.1126757487654686,
0.11168944090604782,
0.11148731410503387,
0.11139602959156036,
0.11020294576883316,
0.10982148349285126,
0.10974184423685074,
0.10904745757579803,
0.10898617655038834,
0.10891319811344147,
0.108271025121212,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,197 | test | O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1 | [M-H]- | null | null | 320.98729 | 30 | null | null | 3 | 278 | 0.117821 | C1CS(=O)(=O)CC1NC(=O)NC2=C(C=CC=C2Cl)Cl | 0.125096 | [
"C1CS(=O)(=O)CC1NC(=O)NC2=C(C=CC=C2Cl)Cl",
"C1CC1CNC(=O)C2=CC(=C(C=C2Cl)Cl)S(=O)(=O)N",
"O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1",
"C1CS(=O)(=O)CC1NC(=O)NC2=C(C=C(C=C2)Cl)Cl",
"CC1C(=O)NCCN1S(=O)(=O)C2=C(C=CC=C2Cl)Cl",
"C1CC(S(=O)(=O)C1)CNC(=O)C2=C(C=CC(=N2)Cl)Cl",
"CC1CS(=O)(=O)CCN1C(=O)C2=C(C=CC(=N2)Cl... | [
0.12509644031524658,
0.12484404444694519,
0.11782104521989822,
0.11648724973201752,
0.116289883852005,
0.11614470183849335,
0.11613550782203674,
0.11432545632123947,
0.1141815036535263,
0.11400599777698517,
0.11367310583591461,
0.11345449090003967,
0.113096222281456,
0.11261732131242752,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,198 | test | O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1 | [M-H]- | null | null | 320.98729 | 20 | null | null | 3 | 278 | 0.11481 | C1CC1CNC(=O)C2=CC(=C(C=C2Cl)Cl)S(=O)(=O)N | 0.123412 | [
"C1CC1CNC(=O)C2=CC(=C(C=C2Cl)Cl)S(=O)(=O)N",
"C1CS(=O)(=O)CC1NC(=O)NC2=C(C=CC=C2Cl)Cl",
"O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1",
"C1CC(S(=O)(=O)C1)CNC(=O)C2=C(C=CC(=N2)Cl)Cl",
"C1C(CN(C1=O)CC2=C(C=CC=C2Cl)Cl)S(=O)(=O)N",
"C1CS(=O)(=O)CC1NC(=O)NC2=C(C=C(C=C2)Cl)Cl",
"CC1C(=O)NCCN1S(=O)(=O)C2=C(C=CC=C2Cl... | [
0.12341153621673584,
0.12201148271560669,
0.11480993032455444,
0.11376440525054932,
0.11335530132055283,
0.11322076618671417,
0.11281133443117142,
0.1127888634800911,
0.11273441463708878,
0.11268959939479828,
0.11244983971118927,
0.11149139702320099,
0.1104503870010376,
0.1103549599647522,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,199 | test | O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1 | [M-H]- | null | null | 320.98729 | 20 | null | null | 3 | 278 | 0.113849 | C1CC1CNC(=O)C2=CC(=C(C=C2Cl)Cl)S(=O)(=O)N | 0.123445 | [
"C1CC1CNC(=O)C2=CC(=C(C=C2Cl)Cl)S(=O)(=O)N",
"C1CS(=O)(=O)CC1NC(=O)NC2=C(C=CC=C2Cl)Cl",
"O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1",
"C1C(CN(C1=O)CC2=C(C=CC=C2Cl)Cl)S(=O)(=O)N",
"C1CC(S(=O)(=O)C1)CNC(=O)C2=C(C=CC(=N2)Cl)Cl",
"C1CCN(C1)C(=O)C2=CC(=C(C=C2Cl)Cl)S(=O)(=O)N",
"C1CS(=O)(=O)CC1NC(=O)NC2=C(C=C(C=C... | [
0.12344520539045334,
0.12152232229709625,
0.11384906619787216,
0.11376837641000748,
0.11340397596359253,
0.11310918629169464,
0.11270900070667267,
0.11260940134525299,
0.11240959167480469,
0.11229240894317627,
0.11219177395105362,
0.11161898076534271,
0.11029401421546936,
0.110278904438018... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,200 | test | O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1 | [M-H]- | null | null | 320.98729 | 60 | null | null | 4 | 278 | 0.112103 | C1CS(=O)(=O)CC1NC(=O)NC2=C(C=CC=C2Cl)Cl | 0.120806 | [
"C1CS(=O)(=O)CC1NC(=O)NC2=C(C=CC=C2Cl)Cl",
"C1CC1CNC(=O)C2=CC(=C(C=C2Cl)Cl)S(=O)(=O)N",
"C1CS(=O)(=O)CC1NC(=O)NC2=C(C=C(C=C2)Cl)Cl",
"O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1",
"C1CC(S(=O)(=O)C1)CNC(=O)C2=C(C=CC(=N2)Cl)Cl",
"CC1C(=O)NCCN1S(=O)(=O)C2=C(C=CC=C2Cl)Cl",
"CC1CS(=O)(=O)CCN1C(=O)C2=C(C=CC(=N2)Cl... | [
0.1208057850599289,
0.1207168772816658,
0.11214613914489746,
0.11210278421640396,
0.11145588755607605,
0.11097915470600128,
0.11081565916538239,
0.11060537397861481,
0.11038259416818619,
0.10990433394908905,
0.10985724627971649,
0.10855522006750107,
0.10839216411113739,
0.10837795585393906... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,201 | test | O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1 | [M+Cl]- | null | null | 356.96397 | 20 | null | null | 3 | 278 | 0.119501 | C1CC1CNC(=O)C2=CC(=C(C=C2Cl)Cl)S(=O)(=O)N | 0.123879 | [
"C1CC1CNC(=O)C2=CC(=C(C=C2Cl)Cl)S(=O)(=O)N",
"C1CS(=O)(=O)CC1NC(=O)NC2=C(C=CC=C2Cl)Cl",
"O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1",
"C1CC(S(=O)(=O)C1)CNC(=O)C2=C(C=CC(=N2)Cl)Cl",
"CC1CS(=O)(=O)CCN1C(=O)C2=C(C=CC(=N2)Cl)Cl",
"CC1(CS(=O)(=O)N(C1=O)CC2=C(C=CC(=N2)Cl)Cl)C",
"C1C(CN(C1=O)CC2=C(C=CC=C2Cl)Cl)S(=... | [
0.12387904524803162,
0.12127436697483063,
0.11950108408927917,
0.11435374617576599,
0.11359862983226776,
0.11334136128425598,
0.11276087164878845,
0.11245758831501007,
0.11236242204904556,
0.11216558516025543,
0.1120607778429985,
0.11193794012069702,
0.11188104748725891,
0.1106355041265487... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,202 | test | O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1 | [M+Cl]- | null | null | 356.96397 | 20 | null | null | 3 | 278 | 0.117496 | C1CC1CNC(=O)C2=CC(=C(C=C2Cl)Cl)S(=O)(=O)N | 0.122331 | [
"C1CC1CNC(=O)C2=CC(=C(C=C2Cl)Cl)S(=O)(=O)N",
"C1CS(=O)(=O)CC1NC(=O)NC2=C(C=CC=C2Cl)Cl",
"O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1",
"C1CC(S(=O)(=O)C1)CNC(=O)C2=C(C=CC(=N2)Cl)Cl",
"CC1(CS(=O)(=O)N(C1=O)CC2=C(C=CC(=N2)Cl)Cl)C",
"CC1CS(=O)(=O)CCN1C(=O)C2=C(C=CC(=N2)Cl)Cl",
"C1C(CN(C1=O)CC2=C(C=CC=C2Cl)Cl)S(=... | [
0.12233106791973114,
0.11956554651260376,
0.11749637126922607,
0.11256547272205353,
0.11158157885074615,
0.11156326532363892,
0.1114569902420044,
0.11091765761375427,
0.11068976670503616,
0.11049020290374756,
0.1104583665728569,
0.1103585734963417,
0.10989127308130264,
0.10869786888360977,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,203 | test | O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1 | [M+Cl]- | null | null | 356.96397 | 60 | null | null | 3 | 278 | 0.119944 | C1CS(=O)(=O)CC1NC(=O)NC2=C(C=CC=C2Cl)Cl | 0.125877 | [
"C1CS(=O)(=O)CC1NC(=O)NC2=C(C=CC=C2Cl)Cl",
"C1CC1CNC(=O)C2=CC(=C(C=C2Cl)Cl)S(=O)(=O)N",
"O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1",
"C1CS(=O)(=O)CC1NC(=O)NC2=C(C=C(C=C2)Cl)Cl",
"CC1CS(=O)(=O)CCN1C(=O)C2=C(C=CC(=N2)Cl)Cl",
"CC1C(=O)NCCN1S(=O)(=O)C2=C(C=CC=C2Cl)Cl",
"C1CC(S(=O)(=O)C1)CNC(=O)C2=C(C=CC(=N2)Cl... | [
0.12587733566761017,
0.12430621683597565,
0.11994363367557526,
0.1173514574766159,
0.117179736495018,
0.11707272380590439,
0.11665165424346924,
0.11475949734449387,
0.1143367737531662,
0.11429484188556671,
0.11394147574901581,
0.11310939490795135,
0.11267152428627014,
0.11221858859062195,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,204 | test | O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1 | [M+Cl]- | null | null | 356.96397 | 30 | null | null | 3 | 278 | 0.114338 | C1CC1CNC(=O)C2=CC(=C(C=C2Cl)Cl)S(=O)(=O)N | 0.122049 | [
"C1CC1CNC(=O)C2=CC(=C(C=C2Cl)Cl)S(=O)(=O)N",
"C1CS(=O)(=O)CC1NC(=O)NC2=C(C=CC=C2Cl)Cl",
"O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1",
"C1CC(S(=O)(=O)C1)CNC(=O)C2=C(C=CC(=N2)Cl)Cl",
"C1C(CN(C1=O)CC2=C(C=CC=C2Cl)Cl)S(=O)(=O)N",
"CC1(CS(=O)(=O)N(C1=O)CC2=C(C=CC(=N2)Cl)Cl)C",
"C1CCN(C1)C(=O)C2=CC(=C(C=C2Cl)Cl)S... | [
0.12204888463020325,
0.11953096836805344,
0.11433767527341843,
0.11214809119701385,
0.11201158165931702,
0.11170850694179535,
0.11150676757097244,
0.11070966720581055,
0.11059162765741348,
0.11053028702735901,
0.11038973927497864,
0.11013641953468323,
0.10848930478096008,
0.108402431011199... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,205 | test | O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1 | [M+Cl]- | null | null | 356.96397 | 20 | null | null | 3 | 278 | 0.112888 | C1CC1CNC(=O)C2=CC(=C(C=C2Cl)Cl)S(=O)(=O)N | 0.119076 | [
"C1CC1CNC(=O)C2=CC(=C(C=C2Cl)Cl)S(=O)(=O)N",
"C1CS(=O)(=O)CC1NC(=O)NC2=C(C=CC=C2Cl)Cl",
"O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1",
"C1C(CN(C1=O)CC2=C(C=CC=C2Cl)Cl)S(=O)(=O)N",
"C1CCN(C1)C(=O)C2=CC(=C(C=C2Cl)Cl)S(=O)(=O)N",
"CC1(CS(=O)(=O)N(C1=O)CC2=C(C=CC(=N2)Cl)Cl)C",
"CC1CC1NC(=O)C2=CC(=C(C=C2Cl)Cl)S(=... | [
0.11907584965229034,
0.1129462867975235,
0.11288822442293167,
0.10952471196651459,
0.1087760329246521,
0.10806117951869965,
0.10800182819366455,
0.10769501328468323,
0.10710407793521881,
0.10536843538284302,
0.1045476496219635,
0.1044296994805336,
0.10421037673950195,
0.10413268953561783,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,206 | test | O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1 | [M+FA]- | null | null | 366.99277 | 20 | null | null | 3 | 278 | 0.120634 | C1CC1CNC(=O)C2=CC(=C(C=C2Cl)Cl)S(=O)(=O)N | 0.125823 | [
"C1CC1CNC(=O)C2=CC(=C(C=C2Cl)Cl)S(=O)(=O)N",
"C1CS(=O)(=O)CC1NC(=O)NC2=C(C=CC=C2Cl)Cl",
"O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1",
"C1CC(S(=O)(=O)C1)CNC(=O)C2=C(C=CC(=N2)Cl)Cl",
"CC1(CS(=O)(=O)N(C1=O)CC2=C(C=CC(=N2)Cl)Cl)C",
"CC1CS(=O)(=O)CCN1C(=O)C2=C(C=CC(=N2)Cl)Cl",
"C1C(CN(C1=O)CC2=C(C=CC=C2Cl)Cl)S(=... | [
0.12582284212112427,
0.12230806052684784,
0.12063418328762054,
0.11592400819063187,
0.11538299918174744,
0.11498276889324188,
0.11497179418802261,
0.11416789889335632,
0.11411315947771072,
0.11394575238227844,
0.11386378109455109,
0.11319830268621445,
0.11317062377929688,
0.111981198191642... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,207 | test | O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1 | [M+FA]- | null | null | 366.99277 | 20 | null | null | 3 | 278 | 0.120839 | C1CC1CNC(=O)C2=CC(=C(C=C2Cl)Cl)S(=O)(=O)N | 0.124909 | [
"C1CC1CNC(=O)C2=CC(=C(C=C2Cl)Cl)S(=O)(=O)N",
"C1CS(=O)(=O)CC1NC(=O)NC2=C(C=CC=C2Cl)Cl",
"O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1",
"C1CC(S(=O)(=O)C1)CNC(=O)C2=C(C=CC(=N2)Cl)Cl",
"CC1(CS(=O)(=O)N(C1=O)CC2=C(C=CC(=N2)Cl)Cl)C",
"CC1CS(=O)(=O)CCN1C(=O)C2=C(C=CC(=N2)Cl)Cl",
"C1C(CN(C1=O)CC2=C(C=CC=C2Cl)Cl)S(=... | [
0.12490911781787872,
0.12085523456335068,
0.12083907425403595,
0.11494743824005127,
0.11439629644155502,
0.11388955265283585,
0.11387959122657776,
0.11329193413257599,
0.11306485533714294,
0.11290477216243744,
0.11240467429161072,
0.11232184618711472,
0.11166292428970337,
0.110930517315864... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,208 | test | O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1 | [M+FA]- | null | null | 366.99277 | 60 | null | null | 3 | 278 | 0.121215 | C1CS(=O)(=O)CC1NC(=O)NC2=C(C=CC=C2Cl)Cl | 0.126588 | [
"C1CS(=O)(=O)CC1NC(=O)NC2=C(C=CC=C2Cl)Cl",
"C1CC1CNC(=O)C2=CC(=C(C=C2Cl)Cl)S(=O)(=O)N",
"O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1",
"CC1CS(=O)(=O)CCN1C(=O)C2=C(C=CC(=N2)Cl)Cl",
"C1CS(=O)(=O)CC1NC(=O)NC2=C(C=C(C=C2)Cl)Cl",
"CC1C(=O)NCCN1S(=O)(=O)C2=C(C=CC=C2Cl)Cl",
"C1CC(S(=O)(=O)C1)CNC(=O)C2=C(C=CC(=N2)Cl... | [
0.12658798694610596,
0.12488773465156555,
0.12121542543172836,
0.11817928403615952,
0.1180579662322998,
0.11803688108921051,
0.11743003129959106,
0.1157851442694664,
0.11527733504772186,
0.11499133706092834,
0.11444040387868881,
0.11403149366378784,
0.11298948526382446,
0.11283013969659805... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,209 | test | O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1 | [M+FA]- | null | null | 366.99277 | 15 | null | null | 2 | 278 | 0.116613 | C1CC1CNC(=O)C2=CC(=C(C=C2Cl)Cl)S(=O)(=O)N | 0.120472 | [
"C1CC1CNC(=O)C2=CC(=C(C=C2Cl)Cl)S(=O)(=O)N",
"O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1",
"C1CS(=O)(=O)CC1NC(=O)NC2=C(C=CC=C2Cl)Cl",
"C1C(CN(C1=O)CC2=C(C=CC=C2Cl)Cl)S(=O)(=O)N",
"C1CCN(C1)C(=O)C2=CC(=C(C=C2Cl)Cl)S(=O)(=O)N",
"CC1(CS(=O)(=O)N(C1=O)CC2=C(C=CC(=N2)Cl)Cl)C",
"C1CC(S(=O)(=O)C1)CNC(=O)C2=C(C=CC(... | [
0.12047206610441208,
0.11661296337842941,
0.11362454295158386,
0.1100957840681076,
0.10970155894756317,
0.10954473912715912,
0.10945393145084381,
0.1094013974070549,
0.10844326764345169,
0.10730458796024323,
0.10623529553413391,
0.1061113104224205,
0.10603075474500656,
0.10550329089164734,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,210 | test | O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1 | [M+FA]- | null | null | 366.99277 | 20 | null | null | 2 | 278 | 0.115322 | C1CC1CNC(=O)C2=CC(=C(C=C2Cl)Cl)S(=O)(=O)N | 0.120999 | [
"C1CC1CNC(=O)C2=CC(=C(C=C2Cl)Cl)S(=O)(=O)N",
"O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1",
"C1CS(=O)(=O)CC1NC(=O)NC2=C(C=CC=C2Cl)Cl",
"C1C(CN(C1=O)CC2=C(C=CC=C2Cl)Cl)S(=O)(=O)N",
"C1CCN(C1)C(=O)C2=CC(=C(C=C2Cl)Cl)S(=O)(=O)N",
"CC1(CS(=O)(=O)N(C1=O)CC2=C(C=CC(=N2)Cl)Cl)C",
"C1CC(S(=O)(=O)C1)CNC(=O)C2=C(C=CC(... | [
0.12099889665842056,
0.11532227694988251,
0.11481651663780212,
0.11095277965068817,
0.11058200895786285,
0.11039437353610992,
0.10997874289751053,
0.10990264266729355,
0.10877905786037445,
0.10765594244003296,
0.10636990517377853,
0.1063140407204628,
0.10619376599788666,
0.1058908253908157... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,211 | test | O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1 | [M+FA]- | null | null | 366.99277 | 15 | null | null | 2 | 278 | 0.116557 | C1CC1CNC(=O)C2=CC(=C(C=C2Cl)Cl)S(=O)(=O)N | 0.12053 | [
"C1CC1CNC(=O)C2=CC(=C(C=C2Cl)Cl)S(=O)(=O)N",
"O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1",
"C1CS(=O)(=O)CC1NC(=O)NC2=C(C=CC=C2Cl)Cl",
"C1C(CN(C1=O)CC2=C(C=CC=C2Cl)Cl)S(=O)(=O)N",
"C1CCN(C1)C(=O)C2=CC(=C(C=C2Cl)Cl)S(=O)(=O)N",
"CC1(CS(=O)(=O)N(C1=O)CC2=C(C=CC(=N2)Cl)Cl)C",
"CC1CC1NC(=O)C2=CC(=C(C=C2Cl)Cl)S(=... | [
0.12053017318248749,
0.1165567934513092,
0.11360336095094681,
0.11018659174442291,
0.10980631411075592,
0.10958724468946457,
0.10947547852993011,
0.10946816951036453,
0.10848706215620041,
0.10729766637086868,
0.10622195899486542,
0.10620101541280746,
0.10607948154211044,
0.1055943965911865... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,212 | test | O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1 | [M+FA]- | null | null | 366.99277 | 20 | null | null | 2 | 278 | 0.11475 | C1CC1CNC(=O)C2=CC(=C(C=C2Cl)Cl)S(=O)(=O)N | 0.121163 | [
"C1CC1CNC(=O)C2=CC(=C(C=C2Cl)Cl)S(=O)(=O)N",
"O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1",
"C1CS(=O)(=O)CC1NC(=O)NC2=C(C=CC=C2Cl)Cl",
"C1C(CN(C1=O)CC2=C(C=CC=C2Cl)Cl)S(=O)(=O)N",
"C1CCN(C1)C(=O)C2=CC(=C(C=C2Cl)Cl)S(=O)(=O)N",
"CC1(CS(=O)(=O)N(C1=O)CC2=C(C=CC(=N2)Cl)Cl)C",
"CC1CC1NC(=O)C2=CC(=C(C=C2Cl)Cl)S(=... | [
0.12116274982690811,
0.1147504672408104,
0.11460542678833008,
0.11136262863874435,
0.11102794110774994,
0.1104615181684494,
0.11014798283576965,
0.10988884419202805,
0.10889634490013123,
0.10743246972560883,
0.10653653740882874,
0.10649289190769196,
0.10624445974826813,
0.10605946183204651... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,213 | test | O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1 | [M+FA]- | null | null | 366.99277 | 60 | null | null | 3 | 278 | 0.121072 | C1CS(=O)(=O)CC1NC(=O)NC2=C(C=CC=C2Cl)Cl | 0.126941 | [
"C1CS(=O)(=O)CC1NC(=O)NC2=C(C=CC=C2Cl)Cl",
"C1CC1CNC(=O)C2=CC(=C(C=C2Cl)Cl)S(=O)(=O)N",
"O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1",
"CC1CS(=O)(=O)CCN1C(=O)C2=C(C=CC(=N2)Cl)Cl",
"CC1C(=O)NCCN1S(=O)(=O)C2=C(C=CC=C2Cl)Cl",
"C1CS(=O)(=O)CC1NC(=O)NC2=C(C=C(C=C2)Cl)Cl",
"C1CC(S(=O)(=O)C1)CNC(=O)C2=C(C=CC(=N2)Cl... | [
0.12694117426872253,
0.12637242674827576,
0.12107211351394653,
0.11861629039049149,
0.11856704205274582,
0.11834321171045303,
0.11820665001869202,
0.11621541529893875,
0.11617007851600647,
0.11566773056983948,
0.11563622206449509,
0.11496087908744812,
0.11445415019989014,
0.114109113812446... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,214 | test | COc1c(S(=O)(=O)N2CCN=C2C)ccc(Cl)c1Cl | [M+H]+ | null | null | 323.00185 | 20 | null | null | 55 | 278 | 0.103726 | C1CS(=O)(=O)CC1NC(=O)NC2=C(C=CC=C2Cl)Cl | 0.131056 | [
"C1CS(=O)(=O)CC1NC(=O)NC2=C(C=CC=C2Cl)Cl",
"C1CC1CNC(=O)C2=CC(=C(C=C2Cl)Cl)S(=O)(=O)N",
"CC1C(=O)NCCN1S(=O)(=O)C2=C(C=CC=C2Cl)Cl",
"CC1CS(=O)(=O)CCN1C(=O)C2=C(C=CC(=N2)Cl)Cl",
"C1CS(=O)(=O)CC1CNC(=O)C2=C(C=CC(=N2)Cl)Cl",
"C1C2=CC(=C(C=C2NC1=O)Cl)NS(=O)(=O)CCCCl",
"C1CNC(=O)CN(C1)S(=O)(=O)C2=C(C=CC=C2Cl)... | [
0.13105565309524536,
0.12815865874290466,
0.12636110186576843,
0.12608681619167328,
0.12370912730693817,
0.12342933565378189,
0.1228238046169281,
0.12222576886415482,
0.12220741808414459,
0.12115009874105453,
0.12106027454137802,
0.11973413079977036,
0.11793065816164017,
0.117134228348732,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,215 | test | COc1c(S(=O)(=O)N2CCN=C2C)ccc(Cl)c1Cl | [M+H]+ | null | null | 323.00185 | 20 | null | null | 30 | 278 | 0.110238 | C1CC1CNC(=O)C2=CC(=C(C=C2Cl)Cl)S(=O)(=O)N | 0.131274 | [
"C1CC1CNC(=O)C2=CC(=C(C=C2Cl)Cl)S(=O)(=O)N",
"C1CS(=O)(=O)CC1NC(=O)NC2=C(C=CC=C2Cl)Cl",
"C1C(CN(C1=O)CC2=C(C=CC=C2Cl)Cl)S(=O)(=O)N",
"CC1(CS(=O)(=O)N(C1=O)CC2=C(C=CC(=N2)Cl)Cl)C",
"C1CC(S(=O)(=O)C1)CNC(=O)C2=C(C=CC(=N2)Cl)Cl",
"CC1C(=O)NCCN1S(=O)(=O)C2=C(C=CC=C2Cl)Cl",
"CC1CC1NC(=O)C2=CC(=C(C=C2Cl)Cl)S(... | [
0.13127364218235016,
0.12706588208675385,
0.12130606919527054,
0.12125221639871597,
0.12104889750480652,
0.1203886866569519,
0.12026923149824142,
0.1202465146780014,
0.11912905424833298,
0.11892891675233841,
0.11839842796325684,
0.11754684150218964,
0.1174820214509964,
0.11689076572656631,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,216 | test | COc1c(S(=O)(=O)N2CCN=C2C)ccc(Cl)c1Cl | [M+H]+ | null | null | 323.00185 | 45 | null | null | 64 | 278 | 0.101944 | C1CS(=O)(=O)CC1NC(=O)NC2=C(C=CC=C2Cl)Cl | 0.132539 | [
"C1CS(=O)(=O)CC1NC(=O)NC2=C(C=CC=C2Cl)Cl",
"C1CC1CNC(=O)C2=CC(=C(C=C2Cl)Cl)S(=O)(=O)N",
"CC1C(=O)NCCN1S(=O)(=O)C2=C(C=CC=C2Cl)Cl",
"CC1CS(=O)(=O)CCN1C(=O)C2=C(C=CC(=N2)Cl)Cl",
"C1CS(=O)(=O)CC1NC(=O)NC2=C(C=C(C=C2)Cl)Cl",
"C1CS(=O)(=O)CC1CNC(=O)C2=C(C=CC(=N2)Cl)Cl",
"C1CC(S(=O)(=O)C1)CNC(=O)C2=C(C=CC(=N2... | [
0.13253897428512573,
0.12902513146400452,
0.1257706582546234,
0.12417130917310715,
0.12337397783994675,
0.12302520126104355,
0.12250717729330063,
0.12139803171157837,
0.12040863186120987,
0.12038513273000717,
0.12009287625551224,
0.1190563440322876,
0.11795652657747269,
0.11794799566268921... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,217 | test | COc1c(S(=O)(=O)N2CCN=C2C)ccc(Cl)c1Cl | [M+H]+ | null | null | 323.00185 | 60 | null | null | 63 | 278 | 0.102744 | C1CS(=O)(=O)CC1NC(=O)NC2=C(C=CC=C2Cl)Cl | 0.13128 | [
"C1CS(=O)(=O)CC1NC(=O)NC2=C(C=CC=C2Cl)Cl",
"C1CC1CNC(=O)C2=CC(=C(C=C2Cl)Cl)S(=O)(=O)N",
"CC1C(=O)NCCN1S(=O)(=O)C2=C(C=CC=C2Cl)Cl",
"CC1CS(=O)(=O)CCN1C(=O)C2=C(C=CC(=N2)Cl)Cl",
"C1CS(=O)(=O)CC1CNC(=O)C2=C(C=CC(=N2)Cl)Cl",
"C1C2=CC(=C(C=C2NC1=O)Cl)NS(=O)(=O)CCCCl",
"C1CNC(=O)CN(C1)S(=O)(=O)C2=C(C=CC=C2Cl)... | [
0.131279855966568,
0.12942852079868317,
0.12644389271736145,
0.12529052793979645,
0.12372763454914093,
0.12350393086671829,
0.12326475977897644,
0.12305774539709091,
0.12237336486577988,
0.12113811820745468,
0.12107478082180023,
0.12062514573335648,
0.11775262653827667,
0.11689013242721558... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,218 | test | COc1c(S(=O)(=O)N2CCN=C2C)ccc(Cl)c1Cl | [M+H]+ | null | null | 323.00185 | 20 | null | null | 4 | 278 | 0.109504 | C1CC1CNC(=O)C2=CC(=C(C=C2Cl)Cl)S(=O)(=O)N | 0.119109 | [
"C1CC1CNC(=O)C2=CC(=C(C=C2Cl)Cl)S(=O)(=O)N",
"C1CS(=O)(=O)CC1NC(=O)NC2=C(C=CC=C2Cl)Cl",
"C1C(CN(C1=O)CC2=C(C=CC=C2Cl)Cl)S(=O)(=O)N",
"COc1c(S(=O)(=O)N2CCN=C2C)ccc(Cl)c1Cl",
"C1CCN(C1)C(=O)C2=CC(=C(C=C2Cl)Cl)S(=O)(=O)N",
"C1CC(S(=O)(=O)C1)CNC(=O)C2=C(C=CC(=N2)Cl)Cl",
"C1CS(=O)(=O)CCC1NC(=O)C2=C(N=C(C=C2)... | [
0.11910891532897949,
0.11433248221874237,
0.10967211425304413,
0.10950376093387604,
0.10889046639204025,
0.1085105761885643,
0.10844457149505615,
0.10812431573867798,
0.10802674293518066,
0.1060924082994461,
0.10531971603631973,
0.10516995191574097,
0.10502848774194717,
0.1046232208609581,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,219 | test | O=C(NS(=O)(=O)N1CCCC1)c1ccc(F)c(Cl)c1 | [M-H]- | null | null | 305.01684 | 20 | null | null | 3 | 150 | 0.092562 | C1CC1CNC(=O)C2=CC(=C(C=C2F)Cl)S(=O)(=O)N | 0.0965 | [
"C1CC1CNC(=O)C2=CC(=C(C=C2F)Cl)S(=O)(=O)N",
"C1CC1CNC(=O)C2=CC(=C(C=C2Cl)F)S(=O)(=O)N",
"O=C(NS(=O)(=O)N1CCCC1)c1ccc(F)c(Cl)c1",
"CC1CC1NC(=O)C2=CC(=C(C=C2F)Cl)S(=O)(=O)N",
"C1CCN(C1)C(=O)C2=CC(=C(C=C2F)Cl)S(=O)(=O)N",
"CN(C1CC1)C(=O)C2=CC(=C(C=C2F)Cl)S(=O)(=O)N",
"CC1CC1NC(=O)C2=CC(=C(C=C2Cl)F)S(=O)(=O... | [
0.09649977833032608,
0.09410089254379272,
0.09256186336278915,
0.09199997782707214,
0.08968069404363632,
0.08785656094551086,
0.08759508281946182,
0.08665146678686142,
0.0854053795337677,
0.08338309079408646,
0.08218888193368912,
0.0800403356552124,
0.07989351451396942,
0.07887681573629379... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,220 | test | O=C(NS(=O)(=O)N1CCCC1)c1ccc(F)c(Cl)c1 | [M-H]- | null | null | 305.01684 | 20 | null | null | 3 | 150 | 0.092565 | C1CC1CNC(=O)C2=CC(=C(C=C2F)Cl)S(=O)(=O)N | 0.096501 | [
"C1CC1CNC(=O)C2=CC(=C(C=C2F)Cl)S(=O)(=O)N",
"C1CC1CNC(=O)C2=CC(=C(C=C2Cl)F)S(=O)(=O)N",
"O=C(NS(=O)(=O)N1CCCC1)c1ccc(F)c(Cl)c1",
"CC1CC1NC(=O)C2=CC(=C(C=C2F)Cl)S(=O)(=O)N",
"C1CCN(C1)C(=O)C2=CC(=C(C=C2F)Cl)S(=O)(=O)N",
"CN(C1CC1)C(=O)C2=CC(=C(C=C2F)Cl)S(=O)(=O)N",
"CC1CC1NC(=O)C2=CC(=C(C=C2Cl)F)S(=O)(=O... | [
0.09650126099586487,
0.0941021516919136,
0.09256485104560852,
0.09200088679790497,
0.08968093991279602,
0.08785676956176758,
0.08759579062461853,
0.0866522490978241,
0.0854056105017662,
0.08338338881731033,
0.08218901604413986,
0.08004052191972733,
0.07989407330751419,
0.07887683808803558,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,221 | test | O=C(NS(=O)(=O)N1CCCC1)c1ccc(F)c(Cl)c1 | [M-H]- | null | null | 305.01684 | 45 | null | null | 3 | 150 | 0.0915 | C1CC1CNC(=O)C2=CC(=C(C=C2F)Cl)S(=O)(=O)N | 0.096453 | [
"C1CC1CNC(=O)C2=CC(=C(C=C2F)Cl)S(=O)(=O)N",
"C1CC1CNC(=O)C2=CC(=C(C=C2Cl)F)S(=O)(=O)N",
"O=C(NS(=O)(=O)N1CCCC1)c1ccc(F)c(Cl)c1",
"CC1CC1NC(=O)C2=CC(=C(C=C2F)Cl)S(=O)(=O)N",
"C1CCN(C1)C(=O)C2=CC(=C(C=C2F)Cl)S(=O)(=O)N",
"CC1CC1NC(=O)C2=CC(=C(C=C2Cl)F)S(=O)(=O)N",
"CN(C1CC1)C(=O)C2=CC(=C(C=C2F)Cl)S(=O)(=O... | [
0.09645310789346695,
0.09408917278051376,
0.0914997085928917,
0.09140793979167938,
0.08893474191427231,
0.08700624108314514,
0.08674032986164093,
0.08573318272829056,
0.08482252806425095,
0.08236333727836609,
0.08110664784908295,
0.08061398565769196,
0.07965992391109467,
0.0787962004542350... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,222 | test | O=C(NS(=O)(=O)N1CCCC1)c1ccc(F)c(Cl)c1 | [M-H]- | null | null | 305.01684 | 60 | null | null | 6 | 150 | 0.081888 | C1CC1CNC(=O)C2=CC(=C(C=C2F)Cl)S(=O)(=O)N | 0.088561 | [
"C1CC1CNC(=O)C2=CC(=C(C=C2F)Cl)S(=O)(=O)N",
"C1CC1CNC(=O)C2=CC(=C(C=C2Cl)F)S(=O)(=O)N",
"C1CCN(C1)C(=O)C2=CC(=C(C=C2F)Cl)S(=O)(=O)N",
"CC1CC1NC(=O)C2=CC(=C(C=C2F)Cl)S(=O)(=O)N",
"CN(C1CC1)C(=O)C2=CC(=C(C=C2F)Cl)S(=O)(=O)N",
"O=C(NS(=O)(=O)N1CCCC1)c1ccc(F)c(Cl)c1",
"CC1(CC1)NC(=O)C2=CC(=C(C=C2F)Cl)S(=O)(... | [
0.08856062591075897,
0.08692380785942078,
0.08511132746934891,
0.08473636209964752,
0.08248294144868851,
0.08188797533512115,
0.08168039470911026,
0.08124453574419022,
0.08084914088249207,
0.07787087559700012,
0.07697321474552155,
0.075519859790802,
0.07535292208194733,
0.07495716959238052... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,223 | test | O=C(NS(=O)(=O)N1CCCC1)c1ccc(F)c(Cl)c1 | [M-H]- | null | null | 305.01684 | 20 | null | null | 1 | 150 | 0.09713 | O=C(NS(=O)(=O)N1CCCC1)c1ccc(F)c(Cl)c1 | 0.09713 | [
"O=C(NS(=O)(=O)N1CCCC1)c1ccc(F)c(Cl)c1",
"C1CC1CNC(=O)C2=CC(=C(C=C2F)Cl)S(=O)(=O)N",
"C1CC1CNC(=O)C2=CC(=C(C=C2Cl)F)S(=O)(=O)N",
"CC1CC1NC(=O)C2=CC(=C(C=C2F)Cl)S(=O)(=O)N",
"C1CCN(C1)C(=O)C2=CC(=C(C=C2F)Cl)S(=O)(=O)N",
"CN(C1CC1)C(=O)C2=CC(=C(C=C2F)Cl)S(=O)(=O)N",
"CC1CC1NC(=O)C2=CC(=C(C=C2Cl)F)S(=O)(=O... | [
0.09713003039360046,
0.09694866836071014,
0.09437915682792664,
0.09190919250249863,
0.08894027024507523,
0.08772456645965576,
0.0873987227678299,
0.08711887896060944,
0.08473847806453705,
0.08300189673900604,
0.08223333954811096,
0.08045332133769989,
0.07939377427101135,
0.0790191516280174... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,224 | test | O=C(NS(=O)(=O)N1CCCC1)c1ccc(F)c(Cl)c1 | [M-H]- | null | null | 305.01684 | 20 | null | null | 1 | 150 | 0.097141 | O=C(NS(=O)(=O)N1CCCC1)c1ccc(F)c(Cl)c1 | 0.097141 | [
"O=C(NS(=O)(=O)N1CCCC1)c1ccc(F)c(Cl)c1",
"C1CC1CNC(=O)C2=CC(=C(C=C2F)Cl)S(=O)(=O)N",
"C1CC1CNC(=O)C2=CC(=C(C=C2Cl)F)S(=O)(=O)N",
"CC1CC1NC(=O)C2=CC(=C(C=C2F)Cl)S(=O)(=O)N",
"C1CCN(C1)C(=O)C2=CC(=C(C=C2F)Cl)S(=O)(=O)N",
"CN(C1CC1)C(=O)C2=CC(=C(C=C2F)Cl)S(=O)(=O)N",
"CC1CC1NC(=O)C2=CC(=C(C=C2Cl)F)S(=O)(=O... | [
0.09714088588953018,
0.09699016064405441,
0.09442096948623657,
0.09195233881473541,
0.08898352831602097,
0.08776437491178513,
0.08744288235902786,
0.08715426176786423,
0.08478119224309921,
0.08304526656866074,
0.08227303624153137,
0.08048912137746811,
0.07942738384008408,
0.079066239297389... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,225 | test | O=C(NS(=O)(=O)N1CCCC1)c1ccc(F)c(Cl)c1 | [M-H]- | null | null | 305.01684 | 45 | null | null | 4 | 150 | 0.08977 | C1CC1CNC(=O)C2=CC(=C(C=C2F)Cl)S(=O)(=O)N | 0.095972 | [
"C1CC1CNC(=O)C2=CC(=C(C=C2F)Cl)S(=O)(=O)N",
"C1CC1CNC(=O)C2=CC(=C(C=C2Cl)F)S(=O)(=O)N",
"CC1CC1NC(=O)C2=CC(=C(C=C2F)Cl)S(=O)(=O)N",
"O=C(NS(=O)(=O)N1CCCC1)c1ccc(F)c(Cl)c1",
"C1CCN(C1)C(=O)C2=CC(=C(C=C2F)Cl)S(=O)(=O)N",
"CC1CC1NC(=O)C2=CC(=C(C=C2Cl)F)S(=O)(=O)N",
"CN(C1CC1)C(=O)C2=CC(=C(C=C2F)Cl)S(=O)(=O... | [
0.09597164392471313,
0.09367374330759048,
0.09121721982955933,
0.08976998180150986,
0.08902309089899063,
0.08686662465333939,
0.08668552339076996,
0.08544328063726425,
0.08487288653850555,
0.08238255977630615,
0.08100240677595139,
0.07980650663375854,
0.07972543686628342,
0.078526616096496... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,226 | test | O=C(NS(=O)(=O)N1CCCC1)c1ccc(F)c(Cl)c1 | [M-H]- | null | null | 305.01684 | 60 | null | null | 9 | 150 | 0.078161 | C1CC1CNC(=O)C2=CC(=C(C=C2F)Cl)S(=O)(=O)N | 0.087532 | [
"C1CC1CNC(=O)C2=CC(=C(C=C2F)Cl)S(=O)(=O)N",
"C1CC1CNC(=O)C2=CC(=C(C=C2Cl)F)S(=O)(=O)N",
"C1CCN(C1)C(=O)C2=CC(=C(C=C2F)Cl)S(=O)(=O)N",
"CC1CC1NC(=O)C2=CC(=C(C=C2F)Cl)S(=O)(=O)N",
"CN(C1CC1)C(=O)C2=CC(=C(C=C2F)Cl)S(=O)(=O)N",
"C1CCN(C1)C(=O)C2=CC(=C(C=C2Cl)F)S(=O)(=O)N",
"CC1(CC1)NC(=O)C2=CC(=C(C=C2F)Cl)S... | [
0.0875316634774208,
0.08597388118505478,
0.08494576066732407,
0.08423811197280884,
0.0820431187748909,
0.08098936080932617,
0.08066567033529282,
0.08042530715465546,
0.07816139608621597,
0.07763814181089401,
0.07643401622772217,
0.07559219747781754,
0.07433639466762543,
0.07364999502897263... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,227 | test | NCCNS(=O)(=O)c1c2cnccc2c(Cl)cc1 | [M-H]- | null | null | 284.0266 | 20 | null | null | 1 | 1,207 | 0.111928 | NCCNS(=O)(=O)c1c2cnccc2c(Cl)cc1 | 0.111928 | [
"NCCNS(=O)(=O)c1c2cnccc2c(Cl)cc1",
"CC1=C(N2C(=O)C=C(N=C2S1)CCl)CC(=O)NC",
"CN(C)S(=O)C1=C(NC2=C1C=C(C=C2)Cl)C(=O)N",
"C1=CN(C(=O)N(C1=O)CCN)CC2=CC=C(S2)Cl",
"CN(C)S(=O)(=O)N1C(=CN=C1Cl)C2=CC=CC=C2",
"C1=CC2=C(C=CC(=N2)Cl)C=C1S(=O)(=O)NCCN",
"C1=CC(=C2C=CN=CC2=C1S(=O)(=O)NCCN)Cl",
"C1=CC=C(C=C1)N2C(=O... | [
0.11192774772644043,
0.08621947467327118,
0.08292393386363983,
0.07775416970252991,
0.07630540430545807,
0.07360578328371048,
0.07350819557905197,
0.07334010303020477,
0.07112771272659302,
0.06958593428134918,
0.06940113008022308,
0.06789045035839081,
0.06769660115242004,
0.066923923790454... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,228 | test | NCCNS(=O)(=O)c1c2cnccc2c(Cl)cc1 | [M-H]- | null | null | 284.0266 | 20 | null | null | 1 | 1,207 | 0.108114 | NCCNS(=O)(=O)c1c2cnccc2c(Cl)cc1 | 0.108114 | [
"NCCNS(=O)(=O)c1c2cnccc2c(Cl)cc1",
"CN(C)S(=O)C1=C(NC2=C1C=C(C=C2)Cl)C(=O)N",
"CC1=C(N2C(=O)C=C(N=C2S1)CCl)CC(=O)NC",
"C1=CN(C(=O)N(C1=O)CCN)CC2=CC=C(S2)Cl",
"C1=CC(=C2C=CN=CC2=C1S(=O)(=O)NCCN)Cl",
"CN(C)S(=O)(=O)N1C(=CN=C1Cl)C2=CC=CC=C2",
"C1=CC2=C(C=CC(=N2)Cl)C=C1S(=O)(=O)NCCN",
"CC1=C(SC2=C1C(=O)NC... | [
0.10811362415552139,
0.07708679884672165,
0.07631302624940872,
0.0734855979681015,
0.07306656241416931,
0.0713910311460495,
0.07027287036180496,
0.06659045070409775,
0.06445914506912231,
0.0643119290471077,
0.06288924813270569,
0.061895664781332016,
0.06081914156675339,
0.06037015467882156... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,229 | test | NCCNS(=O)(=O)c1c2cnccc2c(Cl)cc1 | [M-H]- | null | null | 284.0266 | 60 | null | null | 1 | 1,207 | 0.119494 | NCCNS(=O)(=O)c1c2cnccc2c(Cl)cc1 | 0.119494 | [
"NCCNS(=O)(=O)c1c2cnccc2c(Cl)cc1",
"C1=CC(=C(C=C1S(=O)CC(=O)NCCC#N)Cl)N",
"C1=CC(=C(C=C1N)S(=O)CC(=O)NCCC#N)Cl",
"C1=CC(=C2C=CN=CC2=C1S(=O)(=O)NCCN)Cl",
"C1=CC(=C(C=C1Cl)S(=O)CC(=O)NCCC#N)N",
"C1=CC(=C(C(=C1)Cl)S(=O)CC(=O)NCCC#N)N",
"C1=CC(=C(C=C1N)Cl)S(=O)CC(=O)NCCC#N",
"C1=CC(=C(C=C1C#N)S(=O)(=O)NCC... | [
0.11949437111616135,
0.09176121652126312,
0.08813171833753586,
0.08542010188102722,
0.08446384221315384,
0.08303793519735336,
0.08274166285991669,
0.07897620648145676,
0.07894442975521088,
0.0775698572397232,
0.07618767023086548,
0.07615155726671219,
0.07611486315727234,
0.0752872303128242... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,230 | test | NCCNS(=O)(=O)c1c2cnccc2c(Cl)cc1 | [M-H]- | null | null | 284.0266 | 30 | null | null | 1 | 1,207 | 0.109403 | NCCNS(=O)(=O)c1c2cnccc2c(Cl)cc1 | 0.109403 | [
"NCCNS(=O)(=O)c1c2cnccc2c(Cl)cc1",
"CC1=C(N2C(=O)C=C(N=C2S1)CCl)CC(=O)NC",
"CN(C)S(=O)C1=C(NC2=C1C=C(C=C2)Cl)C(=O)N",
"C1=CN(C(=O)N(C1=O)CCN)CC2=CC=C(S2)Cl",
"C1=CC(=C2C=CN=CC2=C1S(=O)(=O)NCCN)Cl",
"CN(C)S(=O)(=O)N1C(=CN=C1Cl)C2=CC=CC=C2",
"C1=CC2=C(C=CC(=N2)Cl)C=C1S(=O)(=O)NCCN",
"CC1=C(SC2=C1C(=O)NC... | [
0.10940346121788025,
0.08367407321929932,
0.08046311885118484,
0.07606658339500427,
0.07514429092407227,
0.07511334121227264,
0.07337388396263123,
0.07114245742559433,
0.06977295875549316,
0.06752533465623856,
0.06605122238397598,
0.06454207003116608,
0.06441649049520493,
0.064201682806015... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,231 | test | NCCNS(=O)(=O)c1c2cnccc2c(Cl)cc1 | [M-H]- | null | null | 284.0266 | 20 | null | null | 1 | 1,207 | 0.105804 | NCCNS(=O)(=O)c1c2cnccc2c(Cl)cc1 | 0.105804 | [
"NCCNS(=O)(=O)c1c2cnccc2c(Cl)cc1",
"CC1=C(N2C(=O)C=C(N=C2S1)CCl)CC(=O)NC",
"CN(C)S(=O)C1=C(NC2=C1C=C(C=C2)Cl)C(=O)N",
"C1=CN(C(=O)N(C1=O)CCN)CC2=CC=C(S2)Cl",
"CN(C)S(=O)(=O)N1C(=CN=C1Cl)C2=CC=CC=C2",
"C1=CC=C(C=C1)N2C(=O)C(=O)N(C2=S)CCN.Cl",
"C1=CC2=C(C=CC(=N2)Cl)C=C1S(=O)(=O)NCCN",
"C1=CC(=C2C=CN=CC2... | [
0.10580366104841232,
0.0760028287768364,
0.07540622353553772,
0.07083986699581146,
0.06892548501491547,
0.06647621095180511,
0.06408920884132385,
0.06336336582899094,
0.06169471517205238,
0.06146392226219177,
0.06060576066374779,
0.060221314430236816,
0.05988745391368866,
0.059775788336992... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,232 | test | NCCNS(=O)(=O)c1c2cnccc2c(Cl)cc1 | [M+H]+ | null | null | 286.04115 | 20 | null | null | 1 | 1,207 | 0.127331 | NCCNS(=O)(=O)c1c2cnccc2c(Cl)cc1 | 0.127331 | [
"NCCNS(=O)(=O)c1c2cnccc2c(Cl)cc1",
"CC1=C(N2C(=O)C=C(N=C2S1)CCl)CC(=O)NC",
"CC1=C(SC2=C1C(=O)NC(=N2)CCCCl)C(=O)N",
"C1=CC(=C2C=CN=CC2=C1S(=O)(=O)NCCN)Cl",
"CN(C)S(=O)C1=C(NC2=C1C=C(C=C2)Cl)C(=O)N",
"C1=CC2=C(C=CC(=N2)Cl)C=C1S(=O)(=O)NCCN",
"C1=CN(C(=O)N(C1=O)CCN)CC2=CC=C(S2)Cl",
"CN(C)S(=O)(=O)N1C(=CN... | [
0.12733133137226105,
0.1122162938117981,
0.10547589510679245,
0.10495353490114212,
0.10438594222068787,
0.10130023956298828,
0.10041838884353638,
0.09766122698783875,
0.09499920904636383,
0.09363026916980743,
0.09324748814105988,
0.09084669500589371,
0.08976303040981293,
0.0892230793833732... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,233 | test | NCCNS(=O)(=O)c1c2cnccc2c(Cl)cc1 | [M+H]+ | null | null | 286.04115 | 20 | null | null | 1 | 1,207 | 0.106219 | NCCNS(=O)(=O)c1c2cnccc2c(Cl)cc1 | 0.106219 | [
"NCCNS(=O)(=O)c1c2cnccc2c(Cl)cc1",
"CN(C)S(=O)C1=C(NC2=C1C=C(C=C2)Cl)C(=O)N",
"CC1=C(N2C(=O)C=C(N=C2S1)CCl)CC(=O)NC",
"C1=CC(=C2C=CN=CC2=C1S(=O)(=O)NCCN)Cl",
"C1=CC2=C(C=CC(=N2)Cl)C=C1S(=O)(=O)NCCN",
"C1=CN(C(=O)N(C1=O)CCN)CC2=CC=C(S2)Cl",
"CC1=C(SC2=C1C(=O)NC(=N2)CCCCl)C(=O)N",
"CN(C)S(=O)(=O)N1C(=CN... | [
0.10621918737888336,
0.08906492590904236,
0.088457852602005,
0.08537155389785767,
0.08162418007850647,
0.08148849755525589,
0.07921425253152847,
0.07810793817043304,
0.07334036380052567,
0.07282868027687073,
0.07191861420869827,
0.07161484658718109,
0.07148993760347366,
0.0708819106221199,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,234 | test | NCCNS(=O)(=O)c1c2cnccc2c(Cl)cc1 | [M+H]+ | null | null | 286.04115 | 60 | null | null | 1 | 1,207 | 0.123544 | NCCNS(=O)(=O)c1c2cnccc2c(Cl)cc1 | 0.123544 | [
"NCCNS(=O)(=O)c1c2cnccc2c(Cl)cc1",
"CC1=C(N2C(=O)C=C(N=C2S1)CCl)CC(=O)NC",
"CN(C)S(=O)C1=C(NC2=C1C=C(C=C2)Cl)C(=O)N",
"CC1=C(SC2=C1C(=O)NC(=N2)CCCCl)C(=O)N",
"C1=CC(=C2C=CN=CC2=C1S(=O)(=O)NCCN)Cl",
"C1=CN(C(=O)N(C1=O)CCN)CC2=CC=C(S2)Cl",
"C1=CC2=C(C=CC(=N2)Cl)C=C1S(=O)(=O)NCCN",
"CN(C)S(=O)(=O)N1C(=CN... | [
0.12354419380426407,
0.11424802988767624,
0.10496997833251953,
0.1039271205663681,
0.10021798312664032,
0.09984011948108673,
0.09924250841140747,
0.09699980914592743,
0.09261788427829742,
0.09229471534490585,
0.09124734252691269,
0.09042993187904358,
0.08985748887062073,
0.0884597599506378... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,235 | test | NCCNS(=O)(=O)c1c2cnccc2c(Cl)cc1 | [M+H]+ | null | null | 286.04115 | 30 | null | null | 1 | 1,207 | 0.103508 | NCCNS(=O)(=O)c1c2cnccc2c(Cl)cc1 | 0.103508 | [
"NCCNS(=O)(=O)c1c2cnccc2c(Cl)cc1",
"CN(C)S(=O)C1=C(NC2=C1C=C(C=C2)Cl)C(=O)N",
"CC1=C(N2C(=O)C=C(N=C2S1)CCl)CC(=O)NC",
"C1=CC(=C2C=CN=CC2=C1S(=O)(=O)NCCN)Cl",
"C1=CN(C(=O)N(C1=O)CCN)CC2=CC=C(S2)Cl",
"C1=CC2=C(C=CC(=N2)Cl)C=C1S(=O)(=O)NCCN",
"CN(C)S(=O)(=O)N1C(=CN=C1Cl)C2=CC=CC=C2",
"CC1=C(SC2=C1C(=O)NC... | [
0.10350819677114487,
0.07802321761846542,
0.07627519965171814,
0.07375343888998032,
0.07304265350103378,
0.07013826817274094,
0.06854203343391418,
0.06829607486724854,
0.0639721006155014,
0.06362836062908173,
0.062429625540971756,
0.06177376210689545,
0.06130671873688698,
0.061288286000490... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,236 | test | NCCNS(=O)(=O)c1c2cnccc2c(Cl)cc1 | [M+H]+ | null | null | 286.04115 | 20 | null | null | 1 | 1,207 | 0.092215 | NCCNS(=O)(=O)c1c2cnccc2c(Cl)cc1 | 0.092215 | [
"NCCNS(=O)(=O)c1c2cnccc2c(Cl)cc1",
"CN(C)S(=O)C1=C(NC2=C1C=C(C=C2)Cl)C(=O)N",
"CC1=C(N2C(=O)C=C(N=C2S1)CCl)CC(=O)NC",
"C1COCCN1C2=CN(CC3=C2N=C(S3)C=O)Cl",
"C1=CN(C(=O)N(C1=O)CCN)CC2=CC=C(S2)Cl",
"C1=CC(=C2C=CN=CC2=C1S(=O)(=O)NCCN)Cl",
"C1=CC=C(C=C1)N2C(=O)C(=O)N(C2=S)CCN.Cl",
"C1=CC2=C(C=CC(=N2)Cl)C=C... | [
0.09221488237380981,
0.07398070394992828,
0.06648412346839905,
0.06498034298419952,
0.06448612362146378,
0.0643947422504425,
0.06280811131000519,
0.061859358102083206,
0.06043107062578201,
0.05877118557691574,
0.058394383639097214,
0.05634002014994621,
0.055291250348091125,
0.0549748390913... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,237 | test | NCCNS(=O)(=O)c1c2cnccc2c(Cl)cc1 | [M+H]+ | null | null | 286.04115 | 60 | null | null | 1 | 1,207 | 0.123479 | NCCNS(=O)(=O)c1c2cnccc2c(Cl)cc1 | 0.123479 | [
"NCCNS(=O)(=O)c1c2cnccc2c(Cl)cc1",
"CC1=C(N2C(=O)C=C(N=C2S1)CCl)CC(=O)NC",
"CN(C)S(=O)C1=C(NC2=C1C=C(C=C2)Cl)C(=O)N",
"CC1=C(SC2=C1C(=O)NC(=N2)CCCCl)C(=O)N",
"C1=CC(=C2C=CN=CC2=C1S(=O)(=O)NCCN)Cl",
"C1=CN(C(=O)N(C1=O)CCN)CC2=CC=C(S2)Cl",
"C1=CC2=C(C=CC(=N2)Cl)C=C1S(=O)(=O)NCCN",
"CN(C)S(=O)(=O)N1C(=CN... | [
0.12347894161939621,
0.11420071125030518,
0.10501126199960709,
0.10380691289901733,
0.10016558319330215,
0.0998055636882782,
0.0992177426815033,
0.0969710648059845,
0.09259527176618576,
0.09218145161867142,
0.09121885895729065,
0.0903872475028038,
0.08983618021011353,
0.088398776948452,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,238 | test | NCCNS(=O)(=O)c1c2cnccc2c(Cl)cc1 | [M+H]+ | null | null | 286.04115 | 30 | null | null | 1 | 1,207 | 0.103449 | NCCNS(=O)(=O)c1c2cnccc2c(Cl)cc1 | 0.103449 | [
"NCCNS(=O)(=O)c1c2cnccc2c(Cl)cc1",
"CN(C)S(=O)C1=C(NC2=C1C=C(C=C2)Cl)C(=O)N",
"CC1=C(N2C(=O)C=C(N=C2S1)CCl)CC(=O)NC",
"C1=CC(=C2C=CN=CC2=C1S(=O)(=O)NCCN)Cl",
"C1=CN(C(=O)N(C1=O)CCN)CC2=CC=C(S2)Cl",
"C1=CC2=C(C=CC(=N2)Cl)C=C1S(=O)(=O)NCCN",
"CN(C)S(=O)(=O)N1C(=CN=C1Cl)C2=CC=CC=C2",
"CC1=C(SC2=C1C(=O)NC... | [
0.10344855487346649,
0.07804206758737564,
0.07624916732311249,
0.07371701300144196,
0.07301775366067886,
0.07012208551168442,
0.06852377951145172,
0.06822767853736877,
0.06399044394493103,
0.06361567974090576,
0.06248858571052551,
0.06175876408815384,
0.06129571795463562,
0.061292275786399... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,239 | test | NCCNS(=O)(=O)c1c2cnccc2c(Cl)cc1 | [M+H]+ | null | null | 286.04115 | 20 | null | null | 1 | 1,207 | 0.092221 | NCCNS(=O)(=O)c1c2cnccc2c(Cl)cc1 | 0.092221 | [
"NCCNS(=O)(=O)c1c2cnccc2c(Cl)cc1",
"CN(C)S(=O)C1=C(NC2=C1C=C(C=C2)Cl)C(=O)N",
"CC1=C(N2C(=O)C=C(N=C2S1)CCl)CC(=O)NC",
"C1COCCN1C2=CN(CC3=C2N=C(S3)C=O)Cl",
"C1=CN(C(=O)N(C1=O)CCN)CC2=CC=C(S2)Cl",
"C1=CC(=C2C=CN=CC2=C1S(=O)(=O)NCCN)Cl",
"C1=CC=C(C=C1)N2C(=O)C(=O)N(C2=S)CCN.Cl",
"C1=CC2=C(C=CC(=N2)Cl)C=C... | [
0.09222115576267242,
0.07398290932178497,
0.06648696213960648,
0.06497747451066971,
0.06449054181575775,
0.06440047174692154,
0.06280788779258728,
0.06186414510011673,
0.060435496270656586,
0.0587758868932724,
0.05839288607239723,
0.056343819946050644,
0.055292416363954544,
0.0549776256084... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,240 | test | O=C(Nc1cccn(CC(F)(F)F)c1=O)NC1CC1 | [M+H]+ | null | null | 276.09544 | 20 | null | null | 383 | 804 | 0.092299 | C1CC1(CC2=NOC(=N2)C3CN(C3)C=O)C(F)(F)F | 0.152415 | [
"C1CC1(CC2=NOC(=N2)C3CN(C3)C=O)C(F)(F)F",
"C1CCN(C1)C(=O)C2CC2C3=NC(=NO3)C(F)(F)F",
"C1CN2C(=CC(=N2)C(=O)N3CCC3C(F)(F)F)OC1",
"C1CC1C2CC(N3C(=C(C=N3)C(=O)O)N2)C(F)(F)F",
"C1CC1C2CC(N3C(=CC(=N3)C(=O)O)N2)C(F)(F)F",
"C1CC2=CC(=O)N(N=C2C1)CCNC(=O)C(F)(F)F",
"C1CC(=O)NN=C1C(=O)N2CCC(=CC2)C(F)(F)F",
"C1CC1... | [
0.15241505205631256,
0.15095245838165283,
0.15039508044719696,
0.15017540752887726,
0.14695143699645996,
0.14522412419319153,
0.14297643303871155,
0.1425071358680725,
0.14242447912693024,
0.14241641759872437,
0.14143823087215424,
0.1398773491382599,
0.13924582302570343,
0.13911722600460052... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,241 | test | O=C(Nc1cccn(CC(F)(F)F)c1=O)NC1CC1 | [M+H]+ | null | null | 276.09544 | 20 | null | null | 389 | 804 | 0.085872 | C1CCN(C1)C(=O)C2CC2C3=NC(=NO3)C(F)(F)F | 0.15266 | [
"C1CCN(C1)C(=O)C2CC2C3=NC(=NO3)C(F)(F)F",
"C1CC1C2CC(N3C(=C(C=N3)C(=O)O)N2)C(F)(F)F",
"C1CC1(CC2=NOC(=N2)C3CN(C3)C=O)C(F)(F)F",
"C1CN2C(=CC(=N2)C(=O)N3CCC3C(F)(F)F)OC1",
"C1CC2=CC(=O)N(N=C2C1)CCNC(=O)C(F)(F)F",
"C1CCN(C1)C(=O)CN2C=C(C=N2)C(=O)C(F)(F)F",
"C1CC(=O)NN=C1C(=O)N2CCC(=CC2)C(F)(F)F",
"C1CC1C... | [
0.15265969932079315,
0.14688926935195923,
0.1468072086572647,
0.1462043970823288,
0.14614522457122803,
0.14390048384666443,
0.1410171538591385,
0.14044326543807983,
0.13969320058822632,
0.13846275210380554,
0.1379794031381607,
0.1374453604221344,
0.13618400692939758,
0.1361275315284729,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,242 | test | O=C(Nc1cccn(CC(F)(F)F)c1=O)NC1CC1 | [M+H]+ | null | null | 276.09544 | 60 | null | null | 288 | 804 | 0.092141 | C1CC1(CC2=NOC(=N2)C3CN(C3)C=O)C(F)(F)F | 0.139321 | [
"C1CC1(CC2=NOC(=N2)C3CN(C3)C=O)C(F)(F)F",
"C1CN2C(=CC(=N2)C(=O)N3CCC3C(F)(F)F)OC1",
"C1CC(=O)NN=C1C(=O)N2CCC(=CC2)C(F)(F)F",
"C1CC2=CC(=O)N(N=C2C1)CCNC(=O)C(F)(F)F",
"C1CC1C2=NN(C(=O)C=C2)CCNC(=O)C(F)(F)F",
"C1CCN(C1)C(=O)C2CC2C3=NC(=NO3)C(F)(F)F",
"CN1C(=CC(=N1)C(F)(F)F)C(=O)N2CCC23COC3",
"C1CN(CCN1)... | [
0.13932062685489655,
0.13885410130023956,
0.13583175837993622,
0.1356196403503418,
0.13557219505310059,
0.13315004110336304,
0.13264504075050354,
0.1322234719991684,
0.1309615969657898,
0.13031819462776184,
0.13013973832130432,
0.12993308901786804,
0.12863440811634064,
0.12860603630542755,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,243 | test | O=C(Nc1cccn(CC(F)(F)F)c1=O)NC1CC1 | [M+H]+ | null | null | 276.09544 | 15 | null | null | 123 | 804 | 0.080703 | C1CN(CCN1)C(=O)C2=CC=C(NC2=O)C(F)(F)F | 0.120038 | [
"C1CN(CCN1)C(=O)C2=CC=C(NC2=O)C(F)(F)F",
"C1CCN(C1)C(=O)CN2C=C(C=N2)C(=O)C(F)(F)F",
"C1CCN(C1)C(=O)C2CC2C3=NC(=NO3)C(F)(F)F",
"CC1=C(NN=C1C(=O)N2CC=CC2CO)C(F)(F)F",
"C1CC(=O)NN=C1C(=O)N2CCC(=CC2)C(F)(F)F",
"C1CC2=CC(=O)N(N=C2C1)CCNC(=O)C(F)(F)F",
"C1CNCC1NC(=O)C2=CC=C(NC2=O)C(F)(F)F",
"CN1C=NC(=CC1=O)... | [
0.12003820389509201,
0.1146540716290474,
0.11396202445030212,
0.11212650686502457,
0.11203578859567642,
0.11087638139724731,
0.10931582748889923,
0.10904310643672943,
0.10831139981746674,
0.10678098350763321,
0.10674948990345001,
0.10576432943344116,
0.1050461009144783,
0.1044478565454483,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,244 | test | O=C(Nc1cccn(CC(F)(F)F)c1=O)NC1CC1 | [M+H]+ | null | null | 276.09544 | 20 | null | null | 125 | 804 | 0.08013 | C1CN(CCN1)C(=O)C2=CC=C(NC2=O)C(F)(F)F | 0.119838 | [
"C1CN(CCN1)C(=O)C2=CC=C(NC2=O)C(F)(F)F",
"C1CCN(C1)C(=O)CN2C=C(C=N2)C(=O)C(F)(F)F",
"C1CCN(C1)C(=O)C2CC2C3=NC(=NO3)C(F)(F)F",
"CC1=C(NN=C1C(=O)N2CC=CC2CO)C(F)(F)F",
"C1CC(=O)NN=C1C(=O)N2CCC(=CC2)C(F)(F)F",
"C1CC2=CC(=O)N(N=C2C1)CCNC(=O)C(F)(F)F",
"C1CNCC1NC(=O)C2=CC=C(NC2=O)C(F)(F)F",
"C1CC2=C(C(=O)C1... | [
0.11983795464038849,
0.11494584381580353,
0.11361279338598251,
0.11160314083099365,
0.11105137318372726,
0.11051350831985474,
0.10903632640838623,
0.10823093354701996,
0.1081528440117836,
0.10631842911243439,
0.10601341724395752,
0.10523331165313721,
0.10495587438344955,
0.1039615198969841... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,245 | test | O=C(Nc1cnc(C(F)(F)F)cc1)N1CCS(=O)(=O)CC1 | [M-H]- | null | null | 322.04787 | 20 | null | null | 49 | 179 | 0.084152 | C1=CC2=C(C=C1N)NC=C2S(=O)(=O)NCC(C(F)(F)F)O | 0.122757 | [
"C1=CC2=C(C=C1N)NC=C2S(=O)(=O)NCC(C(F)(F)F)O",
"CCOC(=O)CN1CN2C(=O)C=C(N=C2SC1)C(F)(F)F",
"C1C2=CC=CC=C2NC(=O)CN1S(=O)(=O)NCC(F)(F)F",
"C1=CC2=C(C=C1N)C(=CN2)S(=O)(=O)NCC(C(F)(F)F)O",
"C1=CC2=C(NC=C2S(=O)(=O)N(CCO)CC(F)(F)F)N=C1",
"C1CC1C2=CSC(=N2)NC(=O)N(CC(=O)O)CC(F)(F)F",
"C1CS(=O)(=O)CCN1C2=C(C=CC(=... | [
0.1227569431066513,
0.12059583514928818,
0.12003476917743683,
0.11857246607542038,
0.11112388223409653,
0.11104387044906616,
0.10858163982629776,
0.10850510001182556,
0.10687781125307083,
0.10666171461343765,
0.10453201085329056,
0.1038270965218544,
0.1034703180193901,
0.10192244499921799,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,246 | test | O=C(Nc1cnc(C(F)(F)F)cc1)N1CCS(=O)(=O)CC1 | [M-H]- | null | null | 322.04787 | 20 | null | null | 61 | 179 | 0.082259 | CCOC(=O)CN1CN2C(=O)C=C(N=C2SC1)C(F)(F)F | 0.122775 | [
"CCOC(=O)CN1CN2C(=O)C=C(N=C2SC1)C(F)(F)F",
"C1=CC2=C(C=C1N)NC=C2S(=O)(=O)NCC(C(F)(F)F)O",
"C1C2=CC=CC=C2NC(=O)CN1S(=O)(=O)NCC(F)(F)F",
"C1=CC2=C(C=C1N)C(=CN2)S(=O)(=O)NCC(C(F)(F)F)O",
"C1CC1C2=CSC(=N2)NC(=O)N(CC(=O)O)CC(F)(F)F",
"C1CN(C2=CC=CC=C2C1=NO)S(=O)(=O)NCC(F)(F)F",
"C1CS(=O)(=O)CCN1C2=C(C=CC(=N2... | [
0.12277474999427795,
0.12075593322515488,
0.11900689452886581,
0.11657071113586426,
0.11434075981378555,
0.11190525442361832,
0.10854173451662064,
0.10772143304347992,
0.10766259580850601,
0.10677013546228409,
0.10656311362981796,
0.10534258186817169,
0.10513141751289368,
0.104983016848564... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
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