sample_idx int64 503k 560k | fold stringclasses 1
value | smiles stringlengths 11 317 | adduct stringclasses 11
values | precursor_type null | ionmode null | precursor_mz float64 115 1.47k | collision_energy float64 15 75 | instrument_type null | spectrum_id null | rank int64 1 31.5k | n_candidates int64 2 31.5k | gt_score float64 -0.36 0.72 | top1_smiles stringlengths 8 317 | top1_score float64 -0.31 0.74 | top_candidates listlengths 2 50 | top_scores listlengths 2 50 | method stringclasses 4
values | display_name stringclasses 4
values | score_semantics stringclasses 1
value | zero_spectrum_embedding int64 0 0 ⌀ | tie_break_rule stringclasses 1
value | n_top_score_ties int64 1 3 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
507,847 | test | CCc1cccc(C)c1NC(=O)CSc1nnc(N)s1 | [M-H]- | null | null | 307.06928 | 60 | null | null | 1 | 872 | 0.076653 | CCc1cccc(C)c1NC(=O)CSc1nnc(N)s1 | 0.076653 | [
"CCc1cccc(C)c1NC(=O)CSc1nnc(N)s1",
"CCCCCCCSC1=NN2C(=O)C(=CN=C2S1)C#N",
"CCCCCCCSC1=NN2C=C(C(=O)N=C2S1)C#N",
"CSCC(C(=O)NCC#N)NC(=S)NC1=CC=CC=C1",
"CC1=CC=C(C=C1)CSCC(=O)NC2=NC(=NN2)SC",
"CC1=C(C2=CC=CC=C2N1)SCC(=O)NNC(=S)NC",
"CC1=C(N=C(N=C1C)SCC2=C(SC=C2)C(=O)NN)C",
"CC(C)(CO)C1=CC=CC=C1NC2=NC(=S)NC... | [
0.07665307819843292,
0.06912460178136826,
0.05779530107975006,
0.04007323458790779,
0.03919050097465515,
0.036790307611227036,
0.036567941308021545,
0.03604660928249359,
0.033690180629491806,
0.033185821026563644,
0.03307230770587921,
0.032966334372758865,
0.030851639807224274,
0.029945146... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,848 | test | CCc1cccc(C)c1NC(=O)CSc1nnc(N)s1 | [M-H]- | null | null | 307.06928 | 30 | null | null | 1 | 872 | 0.079553 | CCc1cccc(C)c1NC(=O)CSc1nnc(N)s1 | 0.079553 | [
"CCc1cccc(C)c1NC(=O)CSc1nnc(N)s1",
"CCCCCCCSC1=NN2C(=O)C(=CN=C2S1)C#N",
"CCCCCCCSC1=NN2C=C(C(=O)N=C2S1)C#N",
"CSCC(C(=O)NCC#N)NC(=S)NC1=CC=CC=C1",
"CC1=CC=C(C=C1)CSCC(=O)NC2=NC(=NN2)SC",
"CC1=C(C2=CC=CC=C2N1)SCC(=O)NNC(=S)NC",
"CC(C)(CO)C1=CC=CC=C1NC2=NC(=S)NC(=S)N2",
"CC1=C(N=C(N=C1C)SCC2=C(SC=C2)C(=... | [
0.07955335080623627,
0.07063090056180954,
0.05823512002825737,
0.04536319524049759,
0.04391099512577057,
0.0403987355530262,
0.038909826427698135,
0.038707435131073,
0.03865910321474075,
0.03675008565187454,
0.03570616990327835,
0.03542651981115341,
0.03293141722679138,
0.03187037259340286... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,849 | test | CCc1cccc(C)c1NC(=O)CSc1nnc(N)s1 | [M-H]- | null | null | 307.06928 | 20 | null | null | 1 | 872 | 0.077567 | CCc1cccc(C)c1NC(=O)CSc1nnc(N)s1 | 0.077567 | [
"CCc1cccc(C)c1NC(=O)CSc1nnc(N)s1",
"CCCCCCCSC1=NN2C(=O)C(=CN=C2S1)C#N",
"CCCCCCCSC1=NN2C=C(C(=O)N=C2S1)C#N",
"CSCC(C(=O)NCC#N)NC(=S)NC1=CC=CC=C1",
"CC1=CC=C(C=C1)CSCC(=O)NC2=NC(=NN2)SC",
"CC1=C(C2=CC=CC=C2N1)SCC(=O)NNC(=S)NC",
"CC(C)(CO)C1=CC=CC=C1NC2=NC(=S)NC(=S)N2",
"CC1=C(N=C(N=C1C)SCC2=C(SC=C2)C(=... | [
0.07756678760051727,
0.06758293509483337,
0.05459701642394066,
0.04403090104460716,
0.04169727489352226,
0.03925449773669243,
0.03923523798584938,
0.0368492566049099,
0.03678029775619507,
0.03597550466656685,
0.03545062988996506,
0.03253927826881409,
0.03238970786333084,
0.0314112007617950... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,850 | test | Cc1occc1-c1nn2c(CSC(C)(C)C)nnc2s1 | [M+H]+ | null | null | 309.08383 | 20 | null | null | 3 | 871 | 0.083824 | CCCCCCCSC1=NN2C(=O)C(=CN=C2S1)C#N | 0.112264 | [
"CCCCCCCSC1=NN2C(=O)C(=CN=C2S1)C#N",
"CCCCCCCSC1=NN2C=C(C(=O)N=C2S1)C#N",
"Cc1occc1-c1nn2c(CSC(C)(C)C)nnc2s1",
"CN1CCN(CC1)C(=O)CSC2=NC=NC3=C2SC=C3",
"CC(C)CNCC1=C(N=C2N1C=CS2)SC3=NC=CO3",
"CC(C)(CO)C1=CC=CC=C1NC2=NC(=S)NC(=S)N2",
"CC1=C(N=NC2=C1C(=C(S2)C(=O)N3CC(C3)SC)N)C",
"CC1=C(N=NC2=C1C(=C(S2)C(=... | [
0.11226390302181244,
0.10018976777791977,
0.08382357656955719,
0.08091479539871216,
0.0789373517036438,
0.07753060758113861,
0.07715567201375961,
0.07587815076112747,
0.07551027089357376,
0.0753917545080185,
0.07506385445594788,
0.07448351383209229,
0.07439206540584564,
0.07435650378465652... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,851 | test | Cc1occc1-c1nn2c(CSC(C)(C)C)nnc2s1 | [M+H]+ | null | null | 309.08383 | 20 | null | null | 3 | 871 | 0.087843 | CCCCCCCSC1=NN2C(=O)C(=CN=C2S1)C#N | 0.113638 | [
"CCCCCCCSC1=NN2C(=O)C(=CN=C2S1)C#N",
"CCCCCCCSC1=NN2C=C(C(=O)N=C2S1)C#N",
"Cc1occc1-c1nn2c(CSC(C)(C)C)nnc2s1",
"CN1CCN(CC1)C(=O)CSC2=NC=NC3=C2SC=C3",
"CC(C(=O)N1CCCC1)N2C(=NNC2=S)C3=CC=CS3",
"CC(C)(CO)C1=CC=CC=C1NC2=NC(=S)NC(=S)N2",
"C1CCN(CC1)C(=O)CN2C(=NNC2=S)C3=CC=CS3",
"CNCCCC(=O)NC1=CC=C(C=C1)SC2... | [
0.11363809555768967,
0.1012154221534729,
0.0878431648015976,
0.07955550402402878,
0.07612352818250656,
0.0748496875166893,
0.07462291419506073,
0.07374697923660278,
0.07189397513866425,
0.07152486592531204,
0.0714644193649292,
0.07120325416326523,
0.07118011265993118,
0.07110170274972916,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,852 | test | Cc1occc1-c1nn2c(CSC(C)(C)C)nnc2s1 | [M+H]+ | null | null | 309.08383 | 60 | null | null | 359 | 871 | 0.050637 | CCCCCCCSC1=NN2C(=O)C(=CN=C2S1)C#N | 0.154893 | [
"CCCCCCCSC1=NN2C(=O)C(=CN=C2S1)C#N",
"CCCCCCCSC1=NN2C=C(C(=O)N=C2S1)C#N",
"C1=CC=C(C=C1)SCCCNC(=O)CSC2=NC=NN2",
"CC1=CC=C(C=C1)CSCC(=O)NC2=NC(=NN2)SC",
"CNC(=O)C1=C(N=CC=C1)NCCCSC2=NC=CS2",
"CN1C=CN=C1SCCNC(=O)CSC2=CC=NC=C2",
"C=CCCCSC1=CN=C(S1)NC(=O)CN2C=CN=C2",
"C1=CC=NC(=C1)CNC(=O)NCCCSC2=NC=CS2",
... | [
0.15489254891872406,
0.13612927496433258,
0.10715297609567642,
0.10636168718338013,
0.1038278192281723,
0.1037193089723587,
0.10339988768100739,
0.10312920808792114,
0.10249587893486023,
0.10153647512197495,
0.10037335753440857,
0.09534916281700134,
0.09510095417499542,
0.09415324032306671... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,853 | test | Cc1occc1-c1nn2c(CSC(C)(C)C)nnc2s1 | [M+H]+ | null | null | 309.08383 | 30 | null | null | 2 | 871 | 0.086586 | CCCCCCCSC1=NN2C(=O)C(=CN=C2S1)C#N | 0.095103 | [
"CCCCCCCSC1=NN2C(=O)C(=CN=C2S1)C#N",
"Cc1occc1-c1nn2c(CSC(C)(C)C)nnc2s1",
"CCCCCCCSC1=NN2C=C(C(=O)N=C2S1)C#N",
"CC(C(=O)N1CCCC1)N2C(=NNC2=S)C3=CC=CS3",
"CN1CCN(CC1)C(=O)CSC2=NC=NC3=C2SC=C3",
"C1CCN(CC1)C(=O)CN2C(=NNC2=S)C3=CC=CS3",
"CC(C)(CO)C1=CC=CC=C1NC2=NC(=S)NC(=S)N2",
"C1CN(CCN1)C(=O)C2=CC3=C(S2)... | [
0.09510289877653122,
0.08658605813980103,
0.0840069130063057,
0.06096566841006279,
0.06025973707437515,
0.06008501350879669,
0.05955559015274048,
0.05743645131587982,
0.05477976053953171,
0.054575540125370026,
0.053505901247262955,
0.05303068459033966,
0.05233822762966156,
0.05197864025831... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,854 | test | Cc1occc1-c1nn2c(CSC(C)(C)C)nnc2s1 | [M+H]+ | null | null | 309.08383 | 20 | null | null | 1 | 871 | 0.083363 | Cc1occc1-c1nn2c(CSC(C)(C)C)nnc2s1 | 0.083363 | [
"Cc1occc1-c1nn2c(CSC(C)(C)C)nnc2s1",
"CCCCCCCSC1=NN2C(=O)C(=CN=C2S1)C#N",
"CCCCCCCSC1=NN2C=C(C(=O)N=C2S1)C#N",
"CC(C(=O)N1CCCC1)N2C(=NNC2=S)C3=CC=CS3",
"C1CCN(CC1)C(=O)CN2C(=NNC2=S)C3=CC=CS3",
"CC(C)(CO)C1=CC=CC=C1NC2=NC(=S)NC(=S)N2",
"CN1CCN(CC1)C(=O)CSC2=NC=NC3=C2SC=C3",
"C1CN(CCN1)C(=O)C2=CC3=C(S2)... | [
0.08336324244737625,
0.08135943859815598,
0.07001316547393799,
0.05250740051269531,
0.05217011645436287,
0.051063407212495804,
0.0492716021835804,
0.04806438833475113,
0.0477399006485939,
0.047024503350257874,
0.04579980671405792,
0.0427955761551857,
0.04270971193909645,
0.0425487942993640... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,855 | test | Cc1occc1-c1nn2c(CSC(C)(C)C)nnc2s1 | [M+H]+ | null | null | 309.08383 | 30 | null | null | 2 | 871 | 0.086974 | CCCCCCCSC1=NN2C(=O)C(=CN=C2S1)C#N | 0.095331 | [
"CCCCCCCSC1=NN2C(=O)C(=CN=C2S1)C#N",
"Cc1occc1-c1nn2c(CSC(C)(C)C)nnc2s1",
"CCCCCCCSC1=NN2C=C(C(=O)N=C2S1)C#N",
"CC(C(=O)N1CCCC1)N2C(=NNC2=S)C3=CC=CS3",
"CN1CCN(CC1)C(=O)CSC2=NC=NC3=C2SC=C3",
"C1CCN(CC1)C(=O)CN2C(=NNC2=S)C3=CC=CS3",
"CC(C)(CO)C1=CC=CC=C1NC2=NC(=S)NC(=S)N2",
"C1CN(CCN1)C(=O)C2=CC3=C(S2)... | [
0.09533129632472992,
0.08697358518838882,
0.08421708643436432,
0.061391089111566544,
0.06060615926980972,
0.060483548790216446,
0.05975742265582085,
0.057735033333301544,
0.05497452989220619,
0.0548664852976799,
0.05369372293353081,
0.05332910269498825,
0.052507948130369186,
0.052269283682... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,856 | test | Cc1occc1-c1nn2c(CSC(C)(C)C)nnc2s1 | [M+H]+ | null | null | 309.08383 | 20 | null | null | 1 | 871 | 0.0835 | Cc1occc1-c1nn2c(CSC(C)(C)C)nnc2s1 | 0.0835 | [
"Cc1occc1-c1nn2c(CSC(C)(C)C)nnc2s1",
"CCCCCCCSC1=NN2C(=O)C(=CN=C2S1)C#N",
"CCCCCCCSC1=NN2C=C(C(=O)N=C2S1)C#N",
"CC(C(=O)N1CCCC1)N2C(=NNC2=S)C3=CC=CS3",
"C1CCN(CC1)C(=O)CN2C(=NNC2=S)C3=CC=CS3",
"CC(C)(CO)C1=CC=CC=C1NC2=NC(=S)NC(=S)N2",
"CN1CCN(CC1)C(=O)CSC2=NC=NC3=C2SC=C3",
"C1CN(CCN1)C(=O)C2=CC3=C(S2)... | [
0.08349954336881638,
0.08119706809520721,
0.06982670724391937,
0.05257313698530197,
0.052226413041353226,
0.0509517639875412,
0.049231741577386856,
0.04803565517067909,
0.047715891152620316,
0.046907033771276474,
0.04568217694759369,
0.0427556186914444,
0.042606282979249954,
0.042511899024... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,857 | test | Cc1occc1-c1nn2c(CSC(C)(C)C)nnc2s1 | [M+H]+ | null | null | 309.08383 | 60 | null | null | 376 | 871 | 0.050986 | CCCCCCCSC1=NN2C(=O)C(=CN=C2S1)C#N | 0.155421 | [
"CCCCCCCSC1=NN2C(=O)C(=CN=C2S1)C#N",
"CCCCCCCSC1=NN2C=C(C(=O)N=C2S1)C#N",
"C1=CC=C(C=C1)SCCCNC(=O)CSC2=NC=NN2",
"CC1=CC=C(C=C1)CSCC(=O)NC2=NC(=NN2)SC",
"CNC(=O)C1=C(N=CC=C1)NCCCSC2=NC=CS2",
"CN1C=CN=C1SCCNC(=O)CSC2=CC=NC=C2",
"C1=CC=NC(=C1)CNC(=O)NCCCSC2=NC=CS2",
"C=CCCCSC1=CN=C(S1)NC(=O)CN2C=CN=C2",
... | [
0.15542098879814148,
0.13674423098564148,
0.10836178064346313,
0.10704249143600464,
0.10510394722223282,
0.10502399504184723,
0.10456083714962006,
0.1042325347661972,
0.10374477505683899,
0.1026606485247612,
0.10170997679233551,
0.09689036011695862,
0.09612059593200684,
0.09523104131221771... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,858 | test | CCc1cccc(C)c1NC(=O)CSc1nnc(N)s1 | [M+H]+ | null | null | 309.08383 | 20 | null | null | 2 | 872 | 0.087315 | CCCCCCCSC1=NN2C(=O)C(=CN=C2S1)C#N | 0.089871 | [
"CCCCCCCSC1=NN2C(=O)C(=CN=C2S1)C#N",
"CCc1cccc(C)c1NC(=O)CSc1nnc(N)s1",
"CCCCCCCSC1=NN2C=C(C(=O)N=C2S1)C#N",
"CC1=CC=C(C=C1)CSCC(=O)NC2=NC(=NN2)SC",
"CC(C)(CO)C1=CC=CC=C1NC2=NC(=S)NC(=S)N2",
"CC1=C(C2=CC=CC=C2N1)SCC(=O)NNC(=S)NC",
"CC(C)(C)C1=C(C=CC(=C1)NC2=NC(=S)NC(=S)N2)O",
"CNCCCC(=O)NC1=CC=C(C=C1)... | [
0.08987061679363251,
0.08731544017791748,
0.07681802660226822,
0.05503934621810913,
0.05243931710720062,
0.05124232918024063,
0.049822550266981125,
0.04954948648810387,
0.04916990175843239,
0.04845234751701355,
0.04838578775525093,
0.04806748777627945,
0.047514908015728,
0.0453956723213195... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,859 | test | CCc1cccc(C)c1NC(=O)CSc1nnc(N)s1 | [M+H]+ | null | null | 309.08383 | 20 | null | null | 2 | 872 | 0.109431 | CCCCCCCSC1=NN2C(=O)C(=CN=C2S1)C#N | 0.115412 | [
"CCCCCCCSC1=NN2C(=O)C(=CN=C2S1)C#N",
"CCc1cccc(C)c1NC(=O)CSc1nnc(N)s1",
"CCCCCCCSC1=NN2C=C(C(=O)N=C2S1)C#N",
"CC1=CC=C(C=C1)CSCC(=O)NC2=NC(=NN2)SC",
"CNCCCC(=O)NC1=CC=C(C=C1)SC2=NN=CS2",
"CC1=C(SC=C1)C=NN2C(=O)C(=NNC2=S)C(C)(C)C",
"C=CCCCSC1=CN=C(S1)NC(=O)CN2C=CN=C2",
"CC1=C(C2=CC=CC=C2N1)SCC(=O)NNC(=... | [
0.11541164666414261,
0.10943148285150528,
0.0997273176908493,
0.07622481137514114,
0.06517846882343292,
0.06449320167303085,
0.06407728791236877,
0.06052013486623764,
0.0599595382809639,
0.05929680913686752,
0.05867895856499672,
0.05787532776594162,
0.05707702785730362,
0.05620846897363663... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,860 | test | CCc1cccc(C)c1NC(=O)CSc1nnc(N)s1 | [M+H]+ | null | null | 309.08383 | 60 | null | null | 2 | 872 | 0.100095 | CCCCCCCSC1=NN2C(=O)C(=CN=C2S1)C#N | 0.1144 | [
"CCCCCCCSC1=NN2C(=O)C(=CN=C2S1)C#N",
"CCc1cccc(C)c1NC(=O)CSc1nnc(N)s1",
"CCCCCCCSC1=NN2C=C(C(=O)N=C2S1)C#N",
"C1CN(CCN1CCC#N)C(=S)NC(=O)C2=CC=CS2",
"CN1CCOC2=C1N=CC(=C2)CNC(=S)SCCC#N",
"C=CCCCSC1=CN=C(S1)NC(=O)CN2C=CN=C2",
"CC1=C(SC=C1)C=NN2C(=O)C(=NNC2=S)C(C)(C)C",
"CC1=NC(=NN1)SCCNCC2=CC=C(S2)C#CCO"... | [
0.11440033465623856,
0.10009457916021347,
0.09516893327236176,
0.07757215201854706,
0.07519231736660004,
0.07141035795211792,
0.07132551074028015,
0.07110831886529922,
0.07077950239181519,
0.06992390751838684,
0.06841738522052765,
0.06800331920385361,
0.06782913208007812,
0.067754544317722... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,861 | test | CCc1cccc(C)c1NC(=O)CSc1nnc(N)s1 | [M+H]+ | null | null | 309.08383 | 30 | null | null | 2 | 872 | 0.123277 | CCCCCCCSC1=NN2C(=O)C(=CN=C2S1)C#N | 0.137266 | [
"CCCCCCCSC1=NN2C(=O)C(=CN=C2S1)C#N",
"CCc1cccc(C)c1NC(=O)CSc1nnc(N)s1",
"CCCCCCCSC1=NN2C=C(C(=O)N=C2S1)C#N",
"CC1=CC=C(C=C1)CSCC(=O)NC2=NC(=NN2)SC",
"C=CCCCSC1=CN=C(S1)NC(=O)CN2C=CN=C2",
"CC1=C(SC=C1)C=NN2C(=O)C(=NNC2=S)C(C)(C)C",
"C1=CC=C(C=C1)CCCCNC(=O)NC2=NNC(=S)S2",
"C1CN(CCN1CCC#N)C(=S)NC(=O)C2=C... | [
0.1372660994529724,
0.12327664345502853,
0.11684032529592514,
0.08785507082939148,
0.0803883820772171,
0.07738851755857468,
0.07188305258750916,
0.07159146666526794,
0.07083292305469513,
0.06953321397304535,
0.06861305981874466,
0.06819160282611847,
0.06787897646427155,
0.06719228625297546... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,862 | test | CCc1cccc(C)c1NC(=O)CSc1nnc(N)s1 | [M+H]+ | null | null | 309.08383 | 20 | null | null | 2 | 872 | 0.111486 | CCCCCCCSC1=NN2C(=O)C(=CN=C2S1)C#N | 0.117161 | [
"CCCCCCCSC1=NN2C(=O)C(=CN=C2S1)C#N",
"CCc1cccc(C)c1NC(=O)CSc1nnc(N)s1",
"CCCCCCCSC1=NN2C=C(C(=O)N=C2S1)C#N",
"CC1=CC=C(C=C1)CSCC(=O)NC2=NC(=NN2)SC",
"C1=CC=C(C=C1)CCCCNC(=O)NC2=NNC(=S)S2",
"C=CCCCSC1=CN=C(S1)NC(=O)CN2C=CN=C2",
"CNCCCC(=O)NC1=CC=C(C=C1)SC2=NN=CS2",
"CC1=C(SC=C1)C=NN2C(=O)C(=NNC2=S)C(C)... | [
0.11716128885746002,
0.11148571223020554,
0.10066190361976624,
0.07538960874080658,
0.0639396533370018,
0.06294109672307968,
0.06170099973678589,
0.061046767979860306,
0.05863982439041138,
0.056360989809036255,
0.05580361187458038,
0.05446288734674454,
0.05400073528289795,
0.05370493605732... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,863 | test | CCc1cccc(C)c1NC(=O)CSc1nnc(N)s1 | [M+H]+ | null | null | 309.08383 | 20 | null | null | 2 | 872 | 0.111835 | CCCCCCCSC1=NN2C(=O)C(=CN=C2S1)C#N | 0.117501 | [
"CCCCCCCSC1=NN2C(=O)C(=CN=C2S1)C#N",
"CCc1cccc(C)c1NC(=O)CSc1nnc(N)s1",
"CCCCCCCSC1=NN2C=C(C(=O)N=C2S1)C#N",
"CC1=CC=C(C=C1)CSCC(=O)NC2=NC(=NN2)SC",
"C1=CC=C(C=C1)CCCCNC(=O)NC2=NNC(=S)S2",
"C=CCCCSC1=CN=C(S1)NC(=O)CN2C=CN=C2",
"CNCCCC(=O)NC1=CC=C(C=C1)SC2=NN=CS2",
"CC1=C(SC=C1)C=NN2C(=O)C(=NNC2=S)C(C)... | [
0.11750058829784393,
0.11183524131774902,
0.10077545046806335,
0.07559459656476974,
0.06435275822877884,
0.06309972703456879,
0.061365172266960144,
0.06093120574951172,
0.059015873819589615,
0.056335970759391785,
0.05613682419061661,
0.054378509521484375,
0.05394589155912399,
0.05384149402... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,864 | test | CCc1cccc(C)c1NC(=O)CSc1nnc(N)s1 | [M+H]+ | null | null | 309.08383 | 30 | null | null | 2 | 872 | 0.123229 | CCCCCCCSC1=NN2C(=O)C(=CN=C2S1)C#N | 0.138094 | [
"CCCCCCCSC1=NN2C(=O)C(=CN=C2S1)C#N",
"CCc1cccc(C)c1NC(=O)CSc1nnc(N)s1",
"CCCCCCCSC1=NN2C=C(C(=O)N=C2S1)C#N",
"CC1=CC=C(C=C1)CSCC(=O)NC2=NC(=NN2)SC",
"C=CCCCSC1=CN=C(S1)NC(=O)CN2C=CN=C2",
"CC1=C(SC=C1)C=NN2C(=O)C(=NNC2=S)C(C)(C)C",
"C1=CC=C(C=C1)CCCCNC(=O)NC2=NNC(=S)S2",
"C1CN(CCN1CCC#N)C(=S)NC(=O)C2=C... | [
0.13809414207935333,
0.12322854995727539,
0.1169554591178894,
0.08706456422805786,
0.08073297142982483,
0.07663947343826294,
0.07237929105758667,
0.07165501266717911,
0.07124318182468414,
0.07053279876708984,
0.06822748482227325,
0.06819742172956467,
0.06749282777309418,
0.0671602040529251... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,865 | test | CCc1cccc(C)c1NC(=O)CSc1nnc(N)s1 | [M+H]+ | null | null | 309.08383 | 60 | null | null | 2 | 872 | 0.099033 | CCCCCCCSC1=NN2C(=O)C(=CN=C2S1)C#N | 0.114566 | [
"CCCCCCCSC1=NN2C(=O)C(=CN=C2S1)C#N",
"CCc1cccc(C)c1NC(=O)CSc1nnc(N)s1",
"CCCCCCCSC1=NN2C=C(C(=O)N=C2S1)C#N",
"C1CN(CCN1CCC#N)C(=S)NC(=O)C2=CC=CS2",
"CN1CCOC2=C1N=CC(=C2)CNC(=S)SCCC#N",
"CC1=NC(=NN1)SCCNCC2=CC=C(S2)C#CCO",
"C=CCCCSC1=CN=C(S1)NC(=O)CN2C=CN=C2",
"CC1=C(SC=C1)C=NN2C(=O)C(=NNC2=S)C(C)(C)C"... | [
0.11456629633903503,
0.09903324395418167,
0.09467146545648575,
0.0792616456747055,
0.07803385704755783,
0.07376842945814133,
0.07248391211032867,
0.07194837927818298,
0.07122595608234406,
0.07049370557069778,
0.07013225555419922,
0.06971855461597443,
0.06897418200969696,
0.0682773962616920... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,866 | test | CC(C)(C)c1csc(NC(=O)CSc2ncccn2)n1 | [M+H]+ | null | null | 309.08383 | 20 | null | null | 3 | 872 | 0.123646 | CCCCCCCSC1=NN2C(=O)C(=CN=C2S1)C#N | 0.143513 | [
"CCCCCCCSC1=NN2C(=O)C(=CN=C2S1)C#N",
"CCCCCCCSC1=NN2C=C(C(=O)N=C2S1)C#N",
"CC(C)(C)c1csc(NC(=O)CSc2ncccn2)n1",
"C=CCCCSC1=CN=C(S1)NC(=O)CN2C=CN=C2",
"COCCCSC1=CN=C(S1)N=NC2=CC=C(C=C2)N",
"C1CCN(CC1)C(=O)CN2C(=NNC2=S)C3=CC=CS3",
"CNC(=O)C1=C(N=CC=C1)NCCCSC2=NC=CS2",
"CC1=CC=C(C=C1)CSCC(=O)NC2=NC(=NN2)S... | [
0.14351336658000946,
0.12562547624111176,
0.12364645302295685,
0.10296603292226791,
0.1028258353471756,
0.10280272364616394,
0.10208152234554291,
0.10157977789640427,
0.10089346766471863,
0.10012208670377731,
0.09993899613618851,
0.099341981112957,
0.09893070161342621,
0.09747934341430664,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,867 | test | CC(C)(C)c1csc(NC(=O)CSc2ncccn2)n1 | [M+H]+ | null | null | 309.08383 | 20 | null | null | 2 | 872 | 0.12753 | CCCCCCCSC1=NN2C(=O)C(=CN=C2S1)C#N | 0.130139 | [
"CCCCCCCSC1=NN2C(=O)C(=CN=C2S1)C#N",
"CC(C)(C)c1csc(NC(=O)CSc2ncccn2)n1",
"CCCCCCCSC1=NN2C=C(C(=O)N=C2S1)C#N",
"C1=CC=C(C=C1)SCCCNC(=O)CSC2=NC=NN2",
"CN1C=CN=C1SCCNC(=O)CSC2=CC=NC=C2",
"C1=CC=C(C=C1)CSCCNC(=O)CSC2=NC=NN2",
"C1=CC=NC(=C1)CNC(=O)NCCCSC2=NC=CS2",
"CC1=CC=C(C=C1)CSCC(=O)NC2=NC(=NN2)SC",
... | [
0.13013872504234314,
0.12752994894981384,
0.11356057971715927,
0.10143645107746124,
0.09516969323158264,
0.09475477039813995,
0.09451191872358322,
0.09280947595834732,
0.09190968424081802,
0.09152742475271225,
0.09130217134952545,
0.09081461280584335,
0.09007491171360016,
0.088066250085830... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,868 | test | CC(C)(C)c1csc(NC(=O)CSc2ncccn2)n1 | [M+H]+ | null | null | 309.08383 | 60 | null | null | 2 | 872 | 0.126139 | CCCCCCCSC1=NN2C(=O)C(=CN=C2S1)C#N | 0.139757 | [
"CCCCCCCSC1=NN2C(=O)C(=CN=C2S1)C#N",
"CC(C)(C)c1csc(NC(=O)CSc2ncccn2)n1",
"CCCCCCCSC1=NN2C=C(C(=O)N=C2S1)C#N",
"C1=CC=C(C=C1)SCCCNC(=O)CSC2=NC=NN2",
"CN1C=CN=C1SCCNC(=O)CSC2=CC=NC=C2",
"C1=CC=NC(=C1)CNC(=O)NCCCSC2=NC=CS2",
"C1=CC=C(C=C1)CSCCNC(=O)CSC2=NC=NN2",
"CNC(=O)C1=C(N=CC=C1)NCCCSC2=NC=CS2",
"... | [
0.13975675404071808,
0.1261391043663025,
0.1222565695643425,
0.11304467171430588,
0.10752401500940323,
0.10749132931232452,
0.10607070475816727,
0.10511321574449539,
0.10415724664926529,
0.10354172438383102,
0.1014709323644638,
0.09867293387651443,
0.09733240306377411,
0.09700675308704376,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,869 | test | CC(C)(C)c1csc(NC(=O)CSc2ncccn2)n1 | [M+H]+ | null | null | 309.08383 | 15 | null | null | 1 | 872 | 0.106287 | CC(C)(C)c1csc(NC(=O)CSc2ncccn2)n1 | 0.106287 | [
"CC(C)(C)c1csc(NC(=O)CSc2ncccn2)n1",
"CCCCCCCSC1=NN2C(=O)C(=CN=C2S1)C#N",
"CCCCCCCSC1=NN2C=C(C(=O)N=C2S1)C#N",
"C1=CC=C(C=C1)SCCCNC(=O)CSC2=NC=NN2",
"C1=CC=C(C=C1)CSCCNC(=O)CSC2=NC=NN2",
"C1CCN(C1)C(=O)CCN2C(=NNC2=S)C3=CC=CS3",
"CN1C=CN=C1SCCNC(=O)CSC2=CC=NC=C2",
"C1CCN(CC1)C(=O)CN2C(=NNC2=S)C3=CC=CS3... | [
0.10628724843263626,
0.09366554021835327,
0.07990305125713348,
0.07883452624082565,
0.07383903115987778,
0.07351473718881607,
0.07324853539466858,
0.07003164291381836,
0.0695924162864685,
0.06893762201070786,
0.06683765351772308,
0.0659874677658081,
0.06577399373054504,
0.06487694382667542... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,870 | test | CC(C)(C)c1csc(NC(=O)CSc2ncccn2)n1 | [M+H]+ | null | null | 309.08383 | 20 | null | null | 1 | 872 | 0.109324 | CC(C)(C)c1csc(NC(=O)CSc2ncccn2)n1 | 0.109324 | [
"CC(C)(C)c1csc(NC(=O)CSc2ncccn2)n1",
"CCCCCCCSC1=NN2C(=O)C(=CN=C2S1)C#N",
"CCCCCCCSC1=NN2C=C(C(=O)N=C2S1)C#N",
"C1=CC=C(C=C1)SCCCNC(=O)CSC2=NC=NN2",
"C1=CC=C(C=C1)CSCCNC(=O)CSC2=NC=NN2",
"CN1C=CN=C1SCCNC(=O)CSC2=CC=NC=C2",
"C1CCN(C1)C(=O)CCN2C(=NNC2=S)C3=CC=CS3",
"C1CCN(CC1)C(=O)CN2C(=NNC2=S)C3=CC=CS3... | [
0.1093238815665245,
0.10031849145889282,
0.08625543862581253,
0.08314117789268494,
0.0779242068529129,
0.0771762952208519,
0.07675385475158691,
0.0738273411989212,
0.07270155847072601,
0.07247398048639297,
0.07184017449617386,
0.07038792222738266,
0.06933582574129105,
0.06908039003610611,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,871 | test | CC(=O)c1cc2c(cc1)OC(C(C)(C)O)C2O | [M+FA]- | null | null | 281.10306 | 15 | null | null | 6,626 | 7,345 | -0.030021 | Cc1cc(C2(CC(=O)O)CC2)c(O)c(O)c1C | 0.091636 | [
"Cc1cc(C2(CC(=O)O)CC2)c(O)c(O)c1C",
"Cc1cc(C2(C(=O)O)CCC2)c(O)c(O)c1C",
"CC1CCC(c2cc(O)c(C=O)c(O)c2)OC1",
"Cc1c(C2(C(=O)O)CCC2)cc(O)c(O)c1C",
"COC(C)C1Oc2cc(C)c(O)c(C)c2C1=O",
"Cc1c(C2(CC(=O)O)CC2)cc(O)c(O)c1C",
"O=C(O)c1ccc(CO)c(OC2CCCC2)c1",
"O=C(O)C1OCCCC1OCc1ccccc1",
"COC1(C)CCc2c(ccc(C(C)=O)c2O... | [
0.09163561463356018,
0.07674786448478699,
0.07421467453241348,
0.07157222926616669,
0.07064439356327057,
0.07044953107833862,
0.06954791396856308,
0.06874359399080276,
0.06649258732795715,
0.06636366993188858,
0.06632448732852936,
0.0642397329211235,
0.06412846595048904,
0.0629656016826629... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,872 | test | CC(=O)c1cc2c(cc1)OC(C(C)(C)O)C2O | [M+FA]- | null | null | 281.10306 | 20 | null | null | 6,626 | 7,345 | -0.030338 | Cc1cc(C2(CC(=O)O)CC2)c(O)c(O)c1C | 0.091382 | [
"Cc1cc(C2(CC(=O)O)CC2)c(O)c(O)c1C",
"Cc1cc(C2(C(=O)O)CCC2)c(O)c(O)c1C",
"CC1CCC(c2cc(O)c(C=O)c(O)c2)OC1",
"Cc1c(C2(C(=O)O)CCC2)cc(O)c(O)c1C",
"COC(C)C1Oc2cc(C)c(O)c(C)c2C1=O",
"Cc1c(C2(CC(=O)O)CC2)cc(O)c(O)c1C",
"O=C(O)c1ccc(CO)c(OC2CCCC2)c1",
"O=C(O)C1OCCCC1OCc1ccccc1",
"COC1(C)CCc2c(ccc(C(C)=O)c2O... | [
0.09138178080320358,
0.07652319222688675,
0.07417826354503632,
0.07131915539503098,
0.0706050843000412,
0.07015225291252136,
0.06917626410722733,
0.06827019155025482,
0.06633849442005157,
0.06599760800600052,
0.06589263677597046,
0.06408577412366867,
0.06400150060653687,
0.0627408996224403... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,873 | test | CC(=O)c1cc2c(cc1)OC(C(C)(C)O)C2O | [M+FA]- | null | null | 281.10306 | 60 | null | null | 6,628 | 7,345 | -0.030258 | Cc1cc(C2(CC(=O)O)CC2)c(O)c(O)c1C | 0.091375 | [
"Cc1cc(C2(CC(=O)O)CC2)c(O)c(O)c1C",
"Cc1cc(C2(C(=O)O)CCC2)c(O)c(O)c1C",
"CC1CCC(c2cc(O)c(C=O)c(O)c2)OC1",
"Cc1c(C2(C(=O)O)CCC2)cc(O)c(O)c1C",
"COC(C)C1Oc2cc(C)c(O)c(C)c2C1=O",
"Cc1c(C2(CC(=O)O)CC2)cc(O)c(O)c1C",
"O=C(O)c1ccc(CO)c(OC2CCCC2)c1",
"O=C(O)C1OCCCC1OCc1ccccc1",
"COC1(C)CCc2c(ccc(C(C)=O)c2O... | [
0.09137525409460068,
0.07651985436677933,
0.07409514486789703,
0.07133013010025024,
0.07048603147268295,
0.07016295939683914,
0.06925016641616821,
0.06839654594659805,
0.06624782085418701,
0.06609877198934555,
0.06601238995790482,
0.06399839371442795,
0.06399297714233398,
0.062761597335338... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,874 | test | CC(=O)c1cc2c(cc1)OC(C(C)(C)O)C2O | [M+FA]- | null | null | 281.10306 | 15 | null | null | 6,625 | 7,345 | -0.030501 | Cc1cc(C2(CC(=O)O)CC2)c(O)c(O)c1C | 0.091595 | [
"Cc1cc(C2(CC(=O)O)CC2)c(O)c(O)c1C",
"Cc1cc(C2(C(=O)O)CCC2)c(O)c(O)c1C",
"CC1CCC(c2cc(O)c(C=O)c(O)c2)OC1",
"Cc1c(C2(C(=O)O)CCC2)cc(O)c(O)c1C",
"COC(C)C1Oc2cc(C)c(O)c(C)c2C1=O",
"Cc1c(C2(CC(=O)O)CC2)cc(O)c(O)c1C",
"O=C(O)c1ccc(CO)c(OC2CCCC2)c1",
"O=C(O)C1OCCCC1OCc1ccccc1",
"COC1(C)CCc2c(ccc(C(C)=O)c2O... | [
0.09159527719020844,
0.07669089734554291,
0.07460137456655502,
0.07144986838102341,
0.0712246522307396,
0.07032250612974167,
0.06909557431936264,
0.06798844039440155,
0.06691578030586243,
0.06580202281475067,
0.06564276665449142,
0.06467348337173462,
0.06408575922250748,
0.0628175139427185... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,875 | test | O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 | [M+Cl]- | null | null | 319.059 | 20 | null | null | 188 | 558 | 0.059942 | C=CC(=O)OC1C(COC1=O)C(=O)OC2CCCCO2 | 0.119735 | [
"C=CC(=O)OC1C(COC1=O)C(=O)OC2CCCCO2",
"COCCOCCOC1=CC(=CC(=C1)C(=O)O)C(=O)O",
"CC(=CC(=O)OC1CCCO1)C(=O)OC2CCC(=O)O2",
"COC(=O)C1CC(C2CC1C(=O)O2)OC(=O)C(=C)CO",
"COCCOCCOC1=CC(=C(C=C1)C(=O)O)C(=O)O",
"COCCOCCOC1=C(C=CC(=C1)C(=O)O)C(=O)O",
"CC(=C)C(=O)OC1CC(OC1=O)C(=O)OC2CCCO2",
"COCCOCCOC1=C(C=CC=C1C(=O... | [
0.11973465979099274,
0.11614560335874557,
0.11580084264278412,
0.11280552297830582,
0.10967013984918594,
0.10880492627620697,
0.10832889378070831,
0.10810796916484833,
0.10779359191656113,
0.10656154900789261,
0.10522675514221191,
0.1048399955034256,
0.10362444072961807,
0.1034486144781112... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,876 | test | O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 | [M+Cl]- | null | null | 319.059 | 20 | null | null | 138 | 558 | 0.046236 | C=CC(=O)OC1C(COC1=O)C(=O)OC2CCCCO2 | 0.093683 | [
"C=CC(=O)OC1C(COC1=O)C(=O)OC2CCCCO2",
"COC(=O)C1CC(C2CC1C(=O)O2)OC(=O)C(=C)CO",
"CC1(C2CCC1(C(=O)C2)C(C(=O)O)(C(=O)O)C(=O)O)C",
"CC(=C)C(=O)OCC(=O)OCC1C2C(CCO2)C(=O)O1",
"CC(=C)C(=O)OCC(=O)OC1C2CC3C(C1OC3O)O2",
"CC(=C)C(=O)OC1C(COC1=O)C(=O)OC2CCCO2",
"CC(=C)C(=O)OC1CC(OC1=O)C(=O)OC2CCCO2",
"CC(=CC(=O)... | [
0.09368273615837097,
0.08865724503993988,
0.08668497949838638,
0.08539469540119171,
0.0823591947555542,
0.08119521290063858,
0.08031834661960602,
0.08018133044242859,
0.07871252298355103,
0.0775001049041748,
0.07655593752861023,
0.0761919692158699,
0.07563801109790802,
0.07527463883161545,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,877 | test | O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 | [M+Cl]- | null | null | 319.059 | 60 | null | null | 10 | 558 | 0.008897 | CCCOC(=O)C(=CC(=O)C=C(C(=CC(=O)C)O)O)O | 0.024043 | [
"CCCOC(=O)C(=CC(=O)C=C(C(=CC(=O)C)O)O)O",
"CCCOC(=O)C(=CC(=O)CC(=O)C(=CC(=O)C)O)O",
"COCCOCCOC(=O)C=CC1=CC(=O)C(=CO1)O",
"C=CC(=O)OCC(C(COC(=O)C=C)OC(=O)C=C)O",
"CC(=C)C(=O)OCC(C(OC(=O)C=C)OC(=O)C=C)O",
"C=CC(=O)OCC(C(CO)OC(=O)C=C)OC(=O)C=C",
"C1=CC(=CC=C1C=O)OCC(=O)C(C(C(CO)O)O)O",
"C1=CC=C(C=C1)C(=O... | [
0.02404329925775528,
0.017055049538612366,
0.015238676220178604,
0.011616751551628113,
0.010634051635861397,
0.010097743943333626,
0.00960896722972393,
0.009439092129468918,
0.009149502962827682,
0.008896567858755589,
0.008234299719333649,
0.006966574117541313,
0.006073434837162495,
0.0060... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,878 | test | O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 | [M+Cl]- | null | null | 319.059 | 15 | null | null | 141 | 558 | 0.041172 | C=CC(=O)OC1C(COC1=O)C(=O)OC2CCCCO2 | 0.093261 | [
"C=CC(=O)OC1C(COC1=O)C(=O)OC2CCCCO2",
"COC(=O)C1CC(C2CC1C(=O)O2)OC(=O)C(=C)CO",
"CC1(C2CCC1(C(=O)C2)C(C(=O)O)(C(=O)O)C(=O)O)C",
"CC(=C)C(=O)OCC(=O)OCC1C2C(CCO2)C(=O)O1",
"CC(=C)C(=O)OCC(=O)OC1C2CC3C(C1OC3O)O2",
"CC(=C)C(=O)OC1C(COC1=O)C(=O)OC2CCCO2",
"CC(=C)C(=O)OC1CC(OC1=O)C(=O)OC2CCCO2",
"CC(=CC(=O)... | [
0.09326092153787613,
0.0886058509349823,
0.08540759980678558,
0.08504526317119598,
0.08199835568666458,
0.08063241839408875,
0.07966286689043045,
0.07908585667610168,
0.0775824561715126,
0.07658892869949341,
0.07574594020843506,
0.07541228085756302,
0.07413728535175323,
0.07363922148942947... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,879 | test | O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 | [M+Cl]- | null | null | 319.059 | 20 | null | null | 10 | 558 | 0.008897 | CCCOC(=O)C(=CC(=O)C=C(C(=CC(=O)C)O)O)O | 0.024043 | [
"CCCOC(=O)C(=CC(=O)C=C(C(=CC(=O)C)O)O)O",
"CCCOC(=O)C(=CC(=O)CC(=O)C(=CC(=O)C)O)O",
"COCCOCCOC(=O)C=CC1=CC(=O)C(=CO1)O",
"C=CC(=O)OCC(C(COC(=O)C=C)OC(=O)C=C)O",
"CC(=C)C(=O)OCC(C(OC(=O)C=C)OC(=O)C=C)O",
"C=CC(=O)OCC(C(CO)OC(=O)C=C)OC(=O)C=C",
"C1=CC(=CC=C1C=O)OCC(=O)C(C(C(CO)O)O)O",
"C1=CC=C(C=C1)C(=O... | [
0.02404329925775528,
0.017055049538612366,
0.015238676220178604,
0.011616751551628113,
0.010634051635861397,
0.010097743943333626,
0.00960896722972393,
0.009439092129468918,
0.009149502962827682,
0.008896567858755589,
0.008234299719333649,
0.006966574117541313,
0.006073434837162495,
0.0060... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,880 | test | O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 | [M+FA]- | null | null | 329.08781 | 20 | null | null | 180 | 558 | 0.062403 | C=CC(=O)OC1C(COC1=O)C(=O)OC2CCCCO2 | 0.123749 | [
"C=CC(=O)OC1C(COC1=O)C(=O)OC2CCCCO2",
"COCCOCCOC1=CC(=CC(=C1)C(=O)O)C(=O)O",
"CC(=CC(=O)OC1CCCO1)C(=O)OC2CCC(=O)O2",
"COC(=O)C1CC(C2CC1C(=O)O2)OC(=O)C(=C)CO",
"COCCOCCOC1=CC(=C(C=C1)C(=O)O)C(=O)O",
"CC(=C)C(=O)OC1CC(OC1=O)C(=O)OC2CCCO2",
"COCCOCCOC1=C(C=CC(=C1)C(=O)O)C(=O)O",
"COCCOCCOC1=C(C=CC=C1C(=O... | [
0.12374900281429291,
0.12001336365938187,
0.11989320814609528,
0.11713479459285736,
0.11314623802900314,
0.11229550093412399,
0.1122157871723175,
0.11130475997924805,
0.11056308448314667,
0.10993856936693192,
0.10976642370223999,
0.10871787369251251,
0.10776667296886444,
0.1075485423207283... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,881 | test | O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 | [M+FA]- | null | null | 329.08781 | 20 | null | null | 174 | 558 | 0.040556 | C=CC(=O)OC1C(COC1=O)C(=O)OC2CCCCO2 | 0.099007 | [
"C=CC(=O)OC1C(COC1=O)C(=O)OC2CCCCO2",
"COC(=O)C1CC(C2CC1C(=O)O2)OC(=O)C(=C)CO",
"CC(=C)C(=O)OCC(=O)OCC1C2C(CCO2)C(=O)O1",
"CC(=CC(=O)OC1CCCO1)C(=O)OC2CCC(=O)O2",
"CC1(C2CCC1(C(=O)C2)C(C(=O)O)(C(=O)O)C(=O)O)C",
"CC(=C)C(=O)OC1C(COC1=O)C(=O)OC2CCCO2",
"CC(=C)C(=O)OCC(=O)OC1C2CC3C(C1OC3O)O2",
"CC(=C)C(=O... | [
0.09900696575641632,
0.09337564557790756,
0.0890829786658287,
0.08617721498012543,
0.0860699713230133,
0.08602888137102127,
0.08599552512168884,
0.08565635979175568,
0.08117549121379852,
0.08103565126657486,
0.08085843920707703,
0.0803442969918251,
0.08005990087985992,
0.07962460815906525,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,882 | test | O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 | [M+FA]- | null | null | 329.08781 | 60 | null | null | 183 | 558 | 0.039295 | C=CC(=O)OC1C(COC1=O)C(=O)OC2CCCCO2 | 0.097764 | [
"C=CC(=O)OC1C(COC1=O)C(=O)OC2CCCCO2",
"COC(=O)C1CC(C2CC1C(=O)O2)OC(=O)C(=C)CO",
"CC(=C)C(=O)OCC(=O)OCC1C2C(CCO2)C(=O)O1",
"CC1(C2CCC1(C(=O)C2)C(C(=O)O)(C(=O)O)C(=O)O)C",
"CC(=CC(=O)OC1CCCO1)C(=O)OC2CCC(=O)O2",
"CC(=C)C(=O)OC1C(COC1=O)C(=O)OC2CCCO2",
"CC(=C)C(=O)OCC(=O)OC1C2CC3C(C1OC3O)O2",
"CC(=C)C(=O... | [
0.09776370227336884,
0.0919887125492096,
0.08772158622741699,
0.0849791094660759,
0.08476115763187408,
0.08464846014976501,
0.08432517200708389,
0.08426670730113983,
0.07977551966905594,
0.07969757914543152,
0.07959036529064178,
0.07940292358398438,
0.07890447974205017,
0.07824039459228516... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,883 | test | O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 | [M+FA]- | null | null | 329.08781 | 15 | null | null | 212 | 558 | 0.037287 | C=CC(=O)OC1C(COC1=O)C(=O)OC2CCCCO2 | 0.099584 | [
"C=CC(=O)OC1C(COC1=O)C(=O)OC2CCCCO2",
"COC(=O)C1CC(C2CC1C(=O)O2)OC(=O)C(=C)CO",
"CC(=CC(=O)OC1CCCO1)C(=O)OC2CCC(=O)O2",
"CC(=C)C(=O)OCC(=O)OCC1C2C(CCO2)C(=O)O1",
"CC(=C)C(=O)OC1CC(OC1=O)C(=O)OC2CCCO2",
"CC(=C)C(=O)OC1C(COC1=O)C(=O)OC2CCCO2",
"COCCOCCOC1=CC(=CC(=C1)C(=O)O)C(=O)O",
"CC(=C)C(=O)OCC(=O)OC... | [
0.0995841771364212,
0.09279263019561768,
0.08929111808538437,
0.08841747045516968,
0.0867631733417511,
0.08627727627754211,
0.0846923291683197,
0.08417100459337234,
0.08186598122119904,
0.08133728057146072,
0.08128905296325684,
0.08042343705892563,
0.08021294325590134,
0.07988094538450241,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,884 | test | O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 | [M+FA]- | null | null | 329.08781 | 20 | null | null | 195 | 558 | 0.038745 | C=CC(=O)OC1C(COC1=O)C(=O)OC2CCCCO2 | 0.100406 | [
"C=CC(=O)OC1C(COC1=O)C(=O)OC2CCCCO2",
"COC(=O)C1CC(C2CC1C(=O)O2)OC(=O)C(=C)CO",
"CC(=CC(=O)OC1CCCO1)C(=O)OC2CCC(=O)O2",
"CC(=C)C(=O)OCC(=O)OCC1C2C(CCO2)C(=O)O1",
"CC(=C)C(=O)OC1CC(OC1=O)C(=O)OC2CCCO2",
"CC(=C)C(=O)OC1C(COC1=O)C(=O)OC2CCCO2",
"CC(=C)C(=O)OCC(=O)OC1C2CC3C(C1OC3O)O2",
"COCCOCCOC1=CC(=CC(... | [
0.10040579736232758,
0.094019815325737,
0.09000828862190247,
0.08972742408514023,
0.08775674551725388,
0.08732089400291443,
0.08582933247089386,
0.08500005304813385,
0.08297823369503021,
0.08257141709327698,
0.08247212320566177,
0.08129201829433441,
0.08096785843372345,
0.08058144152164459... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,885 | test | O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 | [M+Cl]- | null | null | 319.059 | 20 | null | null | 151 | 558 | 0.068882 | C=CC(=O)OC1C(COC1=O)C(=O)OC2CCCCO2 | 0.126034 | [
"C=CC(=O)OC1C(COC1=O)C(=O)OC2CCCCO2",
"COCCOCCOC1=CC(=CC(=C1)C(=O)O)C(=O)O",
"CC(=CC(=O)OC1CCCO1)C(=O)OC2CCC(=O)O2",
"COC(=O)C1CC(C2CC1C(=O)O2)OC(=O)C(=C)CO",
"COCCOCCOC1=CC(=C(C=C1)C(=O)O)C(=O)O",
"CC(=C)C(=O)OC1CC(OC1=O)C(=O)OC2CCCO2",
"COCCOCCOC1=C(C=CC(=C1)C(=O)O)C(=O)O",
"CC(=C)C(=O)OC1C(COC1=O)C... | [
0.12603448331356049,
0.12165625393390656,
0.12162226438522339,
0.12027254700660706,
0.11453359574079514,
0.114495649933815,
0.11328883469104767,
0.11311200261116028,
0.11270345747470856,
0.1122521311044693,
0.11218425631523132,
0.11168717592954636,
0.11158733069896698,
0.11131154000759125,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,886 | test | O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 | [M+Cl]- | null | null | 319.059 | 20 | null | null | 118 | 558 | 0.045418 | C=CC(=O)OC1C(COC1=O)C(=O)OC2CCCCO2 | 0.096032 | [
"C=CC(=O)OC1C(COC1=O)C(=O)OC2CCCCO2",
"COC(=O)C1CC(C2CC1C(=O)O2)OC(=O)C(=C)CO",
"CC1(C2CCC1(C(=O)C2)C(C(=O)O)(C(=O)O)C(=O)O)C",
"CC(=C)C(=O)OCC(=O)OCC1C2C(CCO2)C(=O)O1",
"CC(=C)C(=O)OCC(=O)OC1C2CC3C(C1OC3O)O2",
"CC(=C)C(=O)OC1C(COC1=O)C(=O)OC2CCCO2",
"CC(=C)C(=O)OC1CC(OC1=O)C(=O)OC2CCCO2",
"CC1C2C(C(O... | [
0.09603173285722733,
0.09319165349006653,
0.09062332659959793,
0.08946241438388824,
0.08807900547981262,
0.08416938781738281,
0.08276861160993576,
0.08192357420921326,
0.08184238523244858,
0.0808645635843277,
0.0799764096736908,
0.07980109006166458,
0.0796007364988327,
0.07908216118812561,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,887 | test | O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 | [M+Cl]- | null | null | 319.059 | 60 | null | null | 183 | 558 | 0.044345 | C=CC(=O)OC1C(COC1=O)C(=O)OC2CCCCO2 | 0.101857 | [
"C=CC(=O)OC1C(COC1=O)C(=O)OC2CCCCO2",
"COC(=O)C1CC(C2CC1C(=O)O2)OC(=O)C(=C)CO",
"CC(=CC(=O)OC1CCCO1)C(=O)OC2CCC(=O)O2",
"CC(=C)C(=O)OCC(=O)OCC1C2C(CCO2)C(=O)O1",
"COCCOCCOC1=CC(=CC(=C1)C(=O)O)C(=O)O",
"CC(=C)C(=O)OC1CC(OC1=O)C(=O)OC2CCCO2",
"CC(=C)C(=O)OC1C(COC1=O)C(=O)OC2CCCO2",
"CC1(C2CCC1(C(=O)C2)C... | [
0.10185745358467102,
0.09521393477916718,
0.0907507836818695,
0.09003791213035583,
0.08933135867118835,
0.08828899264335632,
0.08820271492004395,
0.08691327273845673,
0.08651518076658249,
0.08518531918525696,
0.08417844772338867,
0.08286502212285995,
0.08270326256752014,
0.0826359987258911... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,888 | test | O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 | [M+Cl]- | null | null | 319.059 | 15 | null | null | 121 | 558 | 0.04386 | C=CC(=O)OC1C(COC1=O)C(=O)OC2CCCCO2 | 0.095449 | [
"C=CC(=O)OC1C(COC1=O)C(=O)OC2CCCCO2",
"COC(=O)C1CC(C2CC1C(=O)O2)OC(=O)C(=C)CO",
"CC1(C2CCC1(C(=O)C2)C(C(=O)O)(C(=O)O)C(=O)O)C",
"CC(=C)C(=O)OCC(=O)OCC1C2C(CCO2)C(=O)O1",
"CC(=C)C(=O)OCC(=O)OC1C2CC3C(C1OC3O)O2",
"CC(=C)C(=O)OC1C(COC1=O)C(=O)OC2CCCO2",
"CC(=C)C(=O)OC1CC(OC1=O)C(=O)OC2CCCO2",
"CC1C2C(C(O... | [
0.09544923901557922,
0.09256156533956528,
0.08967482298612595,
0.08891510963439941,
0.08740715682506561,
0.08359217643737793,
0.08220067620277405,
0.08117727935314178,
0.08105988800525665,
0.08021238446235657,
0.07927258312702179,
0.07900267094373703,
0.07875628024339676,
0.078573800623416... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,889 | test | O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 | [M+Cl]- | null | null | 319.059 | 20 | null | null | 180 | 558 | 0.040802 | C=CC(=O)OC1C(COC1=O)C(=O)OC2CCCCO2 | 0.100683 | [
"C=CC(=O)OC1C(COC1=O)C(=O)OC2CCCCO2",
"COC(=O)C1CC(C2CC1C(=O)O2)OC(=O)C(=C)CO",
"CC(=C)C(=O)OCC(=O)OCC1C2C(CCO2)C(=O)O1",
"CC(=CC(=O)OC1CCCO1)C(=O)OC2CCC(=O)O2",
"CC(=C)C(=O)OC1CC(OC1=O)C(=O)OC2CCCO2",
"CC(=C)C(=O)OC1C(COC1=O)C(=O)OC2CCCO2",
"CC(=C)C(=O)OCC(=O)OC1C2CC3C(C1OC3O)O2",
"CC1(C2CCC1(C(=O)C2... | [
0.1006833016872406,
0.09485714137554169,
0.09038230776786804,
0.08919467777013779,
0.08772527426481247,
0.0876823291182518,
0.08710858970880508,
0.08528793603181839,
0.08367319405078888,
0.08291700482368469,
0.08287325501441956,
0.08206312358379364,
0.08141600340604782,
0.0807846337556839,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,890 | test | O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 | [M+FA]- | null | null | 329.08781 | 20 | null | null | 191 | 558 | 0.063233 | C=CC(=O)OC1C(COC1=O)C(=O)OC2CCCCO2 | 0.124554 | [
"C=CC(=O)OC1C(COC1=O)C(=O)OC2CCCCO2",
"COCCOCCOC1=CC(=CC(=C1)C(=O)O)C(=O)O",
"CC(=CC(=O)OC1CCCO1)C(=O)OC2CCC(=O)O2",
"COC(=O)C1CC(C2CC1C(=O)O2)OC(=O)C(=C)CO",
"COCCOCCOC1=CC(=C(C=C1)C(=O)O)C(=O)O",
"COCCOCCOC1=C(C=CC(=C1)C(=O)O)C(=O)O",
"COCCOCCOC1=C(C=CC=C1C(=O)O)C(=O)O",
"CC(=C)C(=O)OC1CC(OC1=O)C(=O... | [
0.12455420196056366,
0.12264249473810196,
0.12131845951080322,
0.117681585252285,
0.11567157506942749,
0.11485422402620316,
0.11389108747243881,
0.11322113871574402,
0.11218413710594177,
0.11133743077516556,
0.11090254783630371,
0.11020451784133911,
0.10898478329181671,
0.10839983820915222... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,891 | test | O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 | [M+FA]- | null | null | 329.08781 | 20 | null | null | 183 | 558 | 0.040326 | C=CC(=O)OC1C(COC1=O)C(=O)OC2CCCCO2 | 0.10016 | [
"C=CC(=O)OC1C(COC1=O)C(=O)OC2CCCCO2",
"COC(=O)C1CC(C2CC1C(=O)O2)OC(=O)C(=C)CO",
"CC(=C)C(=O)OCC(=O)OCC1C2C(CCO2)C(=O)O1",
"CC(=CC(=O)OC1CCCO1)C(=O)OC2CCC(=O)O2",
"CC(=C)C(=O)OCC(=O)OC1C2CC3C(C1OC3O)O2",
"CC(=C)C(=O)OC1C(COC1=O)C(=O)OC2CCCO2",
"CC(=C)C(=O)OC1CC(OC1=O)C(=O)OC2CCCO2",
"CC1(C2CCC1(C(=O)C2... | [
0.10016012191772461,
0.0946870893239975,
0.09036636352539062,
0.08750124275684357,
0.08747979998588562,
0.08736744523048401,
0.08707503974437714,
0.08627201616764069,
0.08258712291717529,
0.08249638974666595,
0.08230544626712799,
0.08117891103029251,
0.08100191503763199,
0.0805346593260765... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,892 | test | O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 | [M+FA]- | null | null | 329.08781 | 60 | null | null | 182 | 558 | 0.040537 | C=CC(=O)OC1C(COC1=O)C(=O)OC2CCCCO2 | 0.099688 | [
"C=CC(=O)OC1C(COC1=O)C(=O)OC2CCCCO2",
"COC(=O)C1CC(C2CC1C(=O)O2)OC(=O)C(=C)CO",
"CC(=C)C(=O)OCC(=O)OCC1C2C(CCO2)C(=O)O1",
"CC(=C)C(=O)OCC(=O)OC1C2CC3C(C1OC3O)O2",
"CC(=C)C(=O)OC1C(COC1=O)C(=O)OC2CCCO2",
"CC(=CC(=O)OC1CCCO1)C(=O)OC2CCC(=O)O2",
"CC1(C2CCC1(C(=O)C2)C(C(=O)O)(C(=O)O)C(=O)O)C",
"CC(=C)C(=O... | [
0.09968817979097366,
0.09418414533138275,
0.08984562754631042,
0.08692161738872528,
0.0868089497089386,
0.08671591430902481,
0.08646410703659058,
0.08642546832561493,
0.08212179690599442,
0.08196243643760681,
0.08159151673316956,
0.08096401393413544,
0.08053066581487656,
0.0804717093706131... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,893 | test | O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 | [M+FA]- | null | null | 329.08781 | 15 | null | null | 218 | 558 | 0.037025 | C=CC(=O)OC1C(COC1=O)C(=O)OC2CCCCO2 | 0.100193 | [
"C=CC(=O)OC1C(COC1=O)C(=O)OC2CCCCO2",
"COC(=O)C1CC(C2CC1C(=O)O2)OC(=O)C(=C)CO",
"CC(=CC(=O)OC1CCCO1)C(=O)OC2CCC(=O)O2",
"CC(=C)C(=O)OCC(=O)OCC1C2C(CCO2)C(=O)O1",
"CC(=C)C(=O)OC1CC(OC1=O)C(=O)OC2CCCO2",
"CC(=C)C(=O)OC1C(COC1=O)C(=O)OC2CCCO2",
"CC(=C)C(=O)OCC(=O)OC1C2CC3C(C1OC3O)O2",
"COCCOCCOC1=CC(=CC(... | [
0.10019349306821823,
0.09385072439908981,
0.09013982862234116,
0.08966831862926483,
0.08786111325025558,
0.0872841477394104,
0.0856795608997345,
0.08446108549833298,
0.08312296122312546,
0.08285163342952728,
0.08158606290817261,
0.081142857670784,
0.08092102408409119,
0.08091052621603012,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,894 | test | O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 | [M+FA]- | null | null | 329.08781 | 20 | null | null | 218 | 558 | 0.036935 | C=CC(=O)OC1C(COC1=O)C(=O)OC2CCCCO2 | 0.099839 | [
"C=CC(=O)OC1C(COC1=O)C(=O)OC2CCCCO2",
"COC(=O)C1CC(C2CC1C(=O)O2)OC(=O)C(=C)CO",
"CC(=CC(=O)OC1CCCO1)C(=O)OC2CCC(=O)O2",
"CC(=C)C(=O)OCC(=O)OCC1C2C(CCO2)C(=O)O1",
"CC(=C)C(=O)OC1CC(OC1=O)C(=O)OC2CCCO2",
"CC(=C)C(=O)OC1C(COC1=O)C(=O)OC2CCCO2",
"CC(=C)C(=O)OCC(=O)OC1C2CC3C(C1OC3O)O2",
"COCCOCCOC1=CC(=CC(... | [
0.09983868151903152,
0.09343113750219345,
0.08979997783899307,
0.08925257623195648,
0.08745578676462173,
0.0868629589676857,
0.08513866364955902,
0.0846061110496521,
0.08268600702285767,
0.08244669437408447,
0.08124160766601562,
0.08083148300647736,
0.08052799105644226,
0.08036579936742783... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,895 | test | O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 | [M+FA]- | null | null | 329.08781 | 20 | null | null | 82 | 558 | 0.046303 | CC1(C2CCC1(C(=O)C2)C(C(=O)O)(C(=O)O)C(=O)O)C | 0.097915 | [
"CC1(C2CCC1(C(=O)C2)C(C(=O)O)(C(=O)O)C(=O)O)C",
"CC1C(C(CC(=O)C1=O)(C2CCCO2)C(=O)O)C(=O)O",
"CC1C2C(C(OC2=O)C)OC1OC(=O)COC(=O)C=C",
"CC(C)(C)C(=O)OC1C2C(C3C(C1OC3=O)O2)C(=O)O",
"CC1C2CCC3(C(OC(=O)C4(C3(C2OC1=O)O4)O)O)C",
"CC(=O)OC1C2C(C(=O)C=C1C(=O)OC)OC(O2)(C)C",
"C1=CC=C(C=C1)COC2C(C(C(OC2O)C(=O)O)O)O... | [
0.09791460633277893,
0.09159566462039948,
0.08009544759988785,
0.07768870890140533,
0.07685786485671997,
0.07604928314685822,
0.075526162981987,
0.0754111111164093,
0.07539334893226624,
0.07533222436904907,
0.07296579331159592,
0.07079371809959412,
0.07055704295635223,
0.06795087456703186,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,896 | test | O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 | [M+FA]- | null | null | 329.08781 | 20 | null | null | 83 | 558 | 0.041419 | CC1(C2CCC1(C(=O)C2)C(C(=O)O)(C(=O)O)C(=O)O)C | 0.093497 | [
"CC1(C2CCC1(C(=O)C2)C(C(=O)O)(C(=O)O)C(=O)O)C",
"CC1C(C(CC(=O)C1=O)(C2CCCO2)C(=O)O)C(=O)O",
"CC1C2C(C(OC2=O)C)OC1OC(=O)COC(=O)C=C",
"CC(C)(C)C(=O)OC1C2C(C3C(C1OC3=O)O2)C(=O)O",
"CC1C2CCC3(C(OC(=O)C4(C3(C2OC1=O)O4)O)O)C",
"CC1CCCC(C1C(=O)O)(C2C(=O)C(=O)CO2)C(=O)O",
"CC1CC(CC2C1C(=O)OC2=O)C(CC(=O)O)C(=O)O... | [
0.09349697828292847,
0.08798456937074661,
0.07535223662853241,
0.07316970825195312,
0.0725831612944603,
0.07167483121156693,
0.07072444260120392,
0.07062364369630814,
0.07026535272598267,
0.07022100687026978,
0.06757797300815582,
0.06599635630846024,
0.06508278846740723,
0.0633291825652122... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,897 | test | O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 | [M+FA]- | null | null | 329.08781 | 60 | null | null | 116 | 558 | 0.031195 | CC1(C2CCC1(C(=O)C2)C(C(=O)O)(C(=O)O)C(=O)O)C | 0.082947 | [
"CC1(C2CCC1(C(=O)C2)C(C(=O)O)(C(=O)O)C(=O)O)C",
"CC1C(C(CC(=O)C1=O)(C2CCCO2)C(=O)O)C(=O)O",
"CC1C2CCC3(C(OC(=O)C4(C3(C2OC1=O)O4)O)O)C",
"CC1CCCC(C1C(=O)O)(C2C(=O)C(=O)CO2)C(=O)O",
"CC1C2C(C(OC2=O)C)OC1OC(=O)COC(=O)C=C",
"CC(C)(C)C(=O)OC1C2C(C3C(C1OC3=O)O2)C(=O)O",
"C1=CC=C(C=C1)COC2C(C(C(OC2O)C(=O)O)O)O... | [
0.08294744789600372,
0.08100740611553192,
0.06663884967565536,
0.06310376524925232,
0.0623762346804142,
0.0623478963971138,
0.061500899493694305,
0.0598641037940979,
0.058292895555496216,
0.058228105306625366,
0.055010177195072174,
0.054653044790029526,
0.05441371724009514,
0.0537816360592... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,898 | test | O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 | [M+FA]- | null | null | 329.08781 | 15 | null | null | 87 | 558 | 0.04245 | CC1(C2CCC1(C(=O)C2)C(C(=O)O)(C(=O)O)C(=O)O)C | 0.093593 | [
"CC1(C2CCC1(C(=O)C2)C(C(=O)O)(C(=O)O)C(=O)O)C",
"CC1C(C(CC(=O)C1=O)(C2CCCO2)C(=O)O)C(=O)O",
"CC1C2C(C(OC2=O)C)OC1OC(=O)COC(=O)C=C",
"CC(C)(C)C(=O)OC1C2C(C3C(C1OC3=O)O2)C(=O)O",
"CC1C2CCC3(C(OC(=O)C4(C3(C2OC1=O)O4)O)O)C",
"C1=CC=C(C=C1)COC2C(C(C(OC2O)C(=O)O)O)O",
"CC1(C(C2(C3OC(CC2=CC1=O)C(O3)CC=O)O)O)O"... | [
0.09359275549650192,
0.08758977055549622,
0.07580485939979553,
0.07496152818202972,
0.07337477803230286,
0.0730200856924057,
0.07299676537513733,
0.07285851240158081,
0.07198739051818848,
0.07138274610042572,
0.06861547380685806,
0.06669241935014725,
0.06643842160701752,
0.0654165670275688... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,899 | test | O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 | [M+FA]- | null | null | 329.08781 | 20 | null | null | 76 | 558 | 0.044245 | CC1(C2CCC1(C(=O)C2)C(C(=O)O)(C(=O)O)C(=O)O)C | 0.093785 | [
"CC1(C2CCC1(C(=O)C2)C(C(=O)O)(C(=O)O)C(=O)O)C",
"CC1C(C(CC(=O)C1=O)(C2CCCO2)C(=O)O)C(=O)O",
"CC1C2C(C(OC2=O)C)OC1OC(=O)COC(=O)C=C",
"CC(C)(C)C(=O)OC1C2C(C3C(C1OC3=O)O2)C(=O)O",
"CC1C2CCC3(C(OC(=O)C4(C3(C2OC1=O)O4)O)O)C",
"CC(=O)OC1C2C(C(=O)C=C1C(=O)OC)OC(O2)(C)C",
"C1=CC=C(C=C1)COC2C(C(C(OC2O)C(=O)O)O)O... | [
0.09378530830144882,
0.08749204128980637,
0.07640919089317322,
0.07281360775232315,
0.0721757635474205,
0.07169793546199799,
0.0715370625257492,
0.07145330309867859,
0.07133883982896805,
0.07075275480747223,
0.06874130666255951,
0.06687746942043304,
0.0660051703453064,
0.06420265883207321,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,900 | test | O=Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | [M+Cl]- | null | null | 319.059 | 20 | null | null | 30 | 558 | 0.089828 | COCCOCCOC1=CC(=CC(=C1)C(=O)O)C(=O)O | 0.124468 | [
"COCCOCCOC1=CC(=CC(=C1)C(=O)O)C(=O)O",
"CC(=CC(=O)OC1CCCO1)C(=O)OC2CCC(=O)O2",
"COCCOCCOC1=C(C=CC=C1C(=O)O)C(=O)O",
"COCCOCCOC1=C(C=CC(=C1)C(=O)O)C(=O)O",
"COCCOCCOC1=CC(=C(C=C1)C(=O)O)C(=O)O",
"COCCOCCOC1=CC2=C(C=C1C(=O)O)OCO2",
"C=CC(=O)OC1C(COC1=O)C(=O)OC2CCCCO2",
"COCCOCCOC(=O)C=CC1=CC(=O)C(=CO1)O... | [
0.12446755170822144,
0.1223936527967453,
0.12089940160512924,
0.12071287631988525,
0.11988149583339691,
0.11968675255775452,
0.11310341209173203,
0.11144177615642548,
0.10871386528015137,
0.10742922127246857,
0.1061723530292511,
0.10604719072580338,
0.10570169985294342,
0.10554242134094238... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,901 | test | O=Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | [M+Cl]- | null | null | 319.059 | 20 | null | null | 98 | 558 | 0.036608 | CC1(C2CCC1(C(=O)C2)C(C(=O)O)(C(=O)O)C(=O)O)C | 0.092884 | [
"CC1(C2CCC1(C(=O)C2)C(C(=O)O)(C(=O)O)C(=O)O)C",
"C=CC(=O)OC1C(COC1=O)C(=O)OC2CCCCO2",
"COC(=O)C1CC(C2CC1C(=O)O2)OC(=O)C(=C)CO",
"CC(=C)C(=O)OCC(=O)OCC1C2C(CCO2)C(=O)O1",
"CC(=C)C(=O)OCC(=O)OC1C2CC3C(C1OC3O)O2",
"CC1C2C(C(OC2=O)C)OC1OC(=O)COC(=O)C=C",
"CC1(C(C2(C3OC(CC2=CC1=O)C(O3)CC=O)O)O)O",
"CC(C)C(... | [
0.09288361668586731,
0.09117474406957626,
0.09058167040348053,
0.08532842248678207,
0.08453775942325592,
0.08220666646957397,
0.08127506077289581,
0.08097214996814728,
0.08016471564769745,
0.078971728682518,
0.07838883996009827,
0.07717280089855194,
0.07563888281583786,
0.07561582326889038... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,902 | test | O=Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | [M+Cl]- | null | null | 319.059 | 60 | null | null | 3 | 558 | 0.015832 | CCCOC(=O)C(=CC(=O)C=C(C(=CC(=O)C)O)O)O | 0.024043 | [
"CCCOC(=O)C(=CC(=O)C=C(C(=CC(=O)C)O)O)O",
"CCCOC(=O)C(=CC(=O)CC(=O)C(=CC(=O)C)O)O",
"O=Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
"COCCOCCOC(=O)C=CC1=CC(=O)C(=CO1)O",
"C=CC(=O)OCC(C(COC(=O)C=C)OC(=O)C=C)O",
"CC(=C)C(=O)OCC(C(OC(=O)C=C)OC(=O)C=C)O",
"C=CC(=O)OCC(C(CO)OC(=O)C=C)OC(=O)C=C",
"C... | [
0.02404329925775528,
0.017055049538612366,
0.015831708908081055,
0.015238676220178604,
0.011616751551628113,
0.010634051635861397,
0.010097743943333626,
0.00960896722972393,
0.009439092129468918,
0.009149502962827682,
0.008234299719333649,
0.006966574117541313,
0.006073434837162495,
0.0060... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,903 | test | O=Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | [M+Cl]- | null | null | 319.059 | 15 | null | null | 3 | 558 | 0.015832 | CCCOC(=O)C(=CC(=O)C=C(C(=CC(=O)C)O)O)O | 0.024043 | [
"CCCOC(=O)C(=CC(=O)C=C(C(=CC(=O)C)O)O)O",
"CCCOC(=O)C(=CC(=O)CC(=O)C(=CC(=O)C)O)O",
"O=Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
"COCCOCCOC(=O)C=CC1=CC(=O)C(=CO1)O",
"C=CC(=O)OCC(C(COC(=O)C=C)OC(=O)C=C)O",
"CC(=C)C(=O)OCC(C(OC(=O)C=C)OC(=O)C=C)O",
"C=CC(=O)OCC(C(CO)OC(=O)C=C)OC(=O)C=C",
"C... | [
0.02404329925775528,
0.017055049538612366,
0.015831708908081055,
0.015238676220178604,
0.011616751551628113,
0.010634051635861397,
0.010097743943333626,
0.00960896722972393,
0.009439092129468918,
0.009149502962827682,
0.008234299719333649,
0.006966574117541313,
0.006073434837162495,
0.0060... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,904 | test | O=Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | [M+Cl]- | null | null | 319.059 | 20 | null | null | 3 | 558 | 0.015832 | CCCOC(=O)C(=CC(=O)C=C(C(=CC(=O)C)O)O)O | 0.024043 | [
"CCCOC(=O)C(=CC(=O)C=C(C(=CC(=O)C)O)O)O",
"CCCOC(=O)C(=CC(=O)CC(=O)C(=CC(=O)C)O)O",
"O=Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",
"COCCOCCOC(=O)C=CC1=CC(=O)C(=CO1)O",
"C=CC(=O)OCC(C(COC(=O)C=C)OC(=O)C=C)O",
"CC(=C)C(=O)OCC(C(OC(=O)C=C)OC(=O)C=C)O",
"C=CC(=O)OCC(C(CO)OC(=O)C=C)OC(=O)C=C",
"C... | [
0.02404329925775528,
0.017055049538612366,
0.015831708908081055,
0.015238676220178604,
0.011616751551628113,
0.010634051635861397,
0.010097743943333626,
0.00960896722972393,
0.009439092129468918,
0.009149502962827682,
0.008234299719333649,
0.006966574117541313,
0.006073434837162495,
0.0060... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,905 | test | O=Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | [M+FA]- | null | null | 329.08781 | 20 | null | null | 28 | 558 | 0.100245 | COCCOCCOC1=CC(=CC(=C1)C(=O)O)C(=O)O | 0.126374 | [
"COCCOCCOC1=CC(=CC(=C1)C(=O)O)C(=O)O",
"C=CC(=O)OC1C(COC1=O)C(=O)OC2CCCCO2",
"COCCOCCOC1=CC(=C(C=C1)C(=O)O)C(=O)O",
"CC(=CC(=O)OC1CCCO1)C(=O)OC2CCC(=O)O2",
"COCCOCCOC1=C(C=CC(=C1)C(=O)O)C(=O)O",
"COCCOCCOC1=C(C=CC=C1C(=O)O)C(=O)O",
"COCCOCCOC1=CC2=C(C=C1C(=O)O)OCO2",
"COCCOCCOC(=O)C=CC1=CC(=O)C(=CO1)O... | [
0.12637372314929962,
0.12265933305025101,
0.12084762006998062,
0.12017586082220078,
0.1194356232881546,
0.11904716491699219,
0.11757992208003998,
0.11625329405069351,
0.1154462993144989,
0.10957325249910355,
0.10917259752750397,
0.10764835774898529,
0.10506214946508408,
0.10490795224905014... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,906 | test | O=Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | [M+FA]- | null | null | 329.08781 | 20 | null | null | 106 | 558 | 0.046247 | CC1(C2CCC1(C(=O)C2)C(C(=O)O)(C(=O)O)C(=O)O)C | 0.097504 | [
"CC1(C2CCC1(C(=O)C2)C(C(=O)O)(C(=O)O)C(=O)O)C",
"CC1C(C(CC(=O)C1=O)(C2CCCO2)C(=O)O)C(=O)O",
"CC1C2C(C(OC2=O)C)OC1OC(=O)COC(=O)C=C",
"CC(=O)OC1C2C(C(=O)C=C1C(=O)OC)OC(O2)(C)C",
"C1=CC=C(C=C1)COC2C(C(C(OC2O)C(=O)O)O)O",
"CC1(C(C2(C3OC(CC2=CC1=O)C(O3)CC=O)O)O)O",
"CC1CC(CC2C1C(=O)OC2=O)C(CC(=O)O)C(=O)O",
... | [
0.09750443696975708,
0.08984660357236862,
0.08183812350034714,
0.07838767766952515,
0.07616833597421646,
0.07553720474243164,
0.07544567435979843,
0.07503793388605118,
0.07455799728631973,
0.07424416393041611,
0.07411473989486694,
0.07369191199541092,
0.07235804945230484,
0.072157286107540... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,907 | test | O=Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | [M+FA]- | null | null | 329.08781 | 60 | null | null | 121 | 558 | 0.041704 | CC1(C2CCC1(C(=O)C2)C(C(=O)O)(C(=O)O)C(=O)O)C | 0.09411 | [
"CC1(C2CCC1(C(=O)C2)C(C(=O)O)(C(=O)O)C(=O)O)C",
"CC1C(C(CC(=O)C1=O)(C2CCCO2)C(=O)O)C(=O)O",
"CC1C2C(C(OC2=O)C)OC1OC(=O)COC(=O)C=C",
"C1=CC=C(C=C1)COC2C(C(C(OC2O)C(=O)O)O)O",
"CC1CC(CC2C1C(=O)OC2=O)C(CC(=O)O)C(=O)O",
"CC1C2CCC3(C(OC(=O)C4(C3(C2OC1=O)O4)O)O)C",
"CC(=O)OCC1(C2=CC(=C(C=C2C(O1)O)OC)OC)O",
... | [
0.09411036968231201,
0.08806539326906204,
0.07661429047584534,
0.07118167728185654,
0.07086601108312607,
0.07077933847904205,
0.07014699280261993,
0.06973516196012497,
0.06971155852079391,
0.06680440157651901,
0.06652014702558517,
0.06583200395107269,
0.06561775505542755,
0.064191788434982... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,908 | test | O=Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | [M+FA]- | null | null | 329.08781 | 15 | null | null | 152 | 558 | 0.035734 | CC1(C2CCC1(C(=O)C2)C(C(=O)O)(C(=O)O)C(=O)O)C | 0.090759 | [
"CC1(C2CCC1(C(=O)C2)C(C(=O)O)(C(=O)O)C(=O)O)C",
"CC1C(C(CC(=O)C1=O)(C2CCCO2)C(=O)O)C(=O)O",
"CC1C2C(C(OC2=O)C)OC1OC(=O)COC(=O)C=C",
"CC(=O)OC1C2C(C(=O)C=C1C(=O)OC)OC(O2)(C)C",
"CC(C)(C)C(=O)OC1C2C(C3C(C1OC3=O)O2)C(=O)O",
"CC1(C(C2(C3OC(CC2=CC1=O)C(O3)CC=O)O)O)O",
"C1=CC=C(C=C1)COC2C(C(C(OC2O)C(=O)O)O)O"... | [
0.09075915068387985,
0.08391982316970825,
0.0742097795009613,
0.07131336629390717,
0.0708744153380394,
0.07078389078378677,
0.07038139551877975,
0.06941656023263931,
0.06886620074510574,
0.0683470070362091,
0.06658493727445602,
0.06567901372909546,
0.06464680284261703,
0.06442413479089737,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,909 | test | O=Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | [M+FA]- | null | null | 329.08781 | 20 | null | null | 128 | 558 | 0.036841 | CC1(C2CCC1(C(=O)C2)C(C(=O)O)(C(=O)O)C(=O)O)C | 0.090915 | [
"CC1(C2CCC1(C(=O)C2)C(C(=O)O)(C(=O)O)C(=O)O)C",
"CC1C(C(CC(=O)C1=O)(C2CCCO2)C(=O)O)C(=O)O",
"CC1C2C(C(OC2=O)C)OC1OC(=O)COC(=O)C=C",
"CC(=O)OC1C2C(C(=O)C=C1C(=O)OC)OC(O2)(C)C",
"CC1(C(C2(C3OC(CC2=CC1=O)C(O3)CC=O)O)O)O",
"C1=CC=C(C=C1)COC2C(C(C(OC2O)C(=O)O)O)O",
"CC1CCCC(C1C(=O)O)(C2C(=O)C(=O)CO2)C(=O)O",... | [
0.09091469645500183,
0.0836992859840393,
0.07462809234857559,
0.0693494975566864,
0.06866027414798737,
0.06810171902179718,
0.06804309785366058,
0.06797461956739426,
0.06768212467432022,
0.0673571228981018,
0.06640013307332993,
0.06585952639579773,
0.06414137780666351,
0.06400425732135773,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,910 | test | O=Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | [M+FA]- | null | null | 329.08781 | 15 | null | null | 180 | 558 | 0.033407 | CC1(C2CCC1(C(=O)C2)C(C(=O)O)(C(=O)O)C(=O)O)C | 0.091713 | [
"CC1(C2CCC1(C(=O)C2)C(C(=O)O)(C(=O)O)C(=O)O)C",
"CC1C(C(CC(=O)C1=O)(C2CCCO2)C(=O)O)C(=O)O",
"CC(C)(C)C(=O)OC1C2C(C3C(C1OC3=O)O2)C(=O)O",
"CC1C2C(C(OC2=O)C)OC1OC(=O)COC(=O)C=C",
"C1=CC=C(C=C1)COC2C(C(C(OC2O)C(=O)O)O)O",
"CC1C2CCC3(C(OC(=O)C4(C3(C2OC1=O)O4)O)O)C",
"CC(=O)OC1C2C(C(=O)C=C1C(=O)OC)OC(O2)(C)C... | [
0.09171255677938461,
0.08595915883779526,
0.07449772953987122,
0.07400254905223846,
0.07349063456058502,
0.0733828917145729,
0.07254161685705185,
0.07238157093524933,
0.07056288421154022,
0.06957312673330307,
0.06672052294015884,
0.06638842821121216,
0.06605993956327438,
0.0651417300105094... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,911 | test | O=Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | [M+FA]- | null | null | 329.08781 | 20 | null | null | 167 | 558 | 0.034371 | CC1(C2CCC1(C(=O)C2)C(C(=O)O)(C(=O)O)C(=O)O)C | 0.091935 | [
"CC1(C2CCC1(C(=O)C2)C(C(=O)O)(C(=O)O)C(=O)O)C",
"CC1C(C(CC(=O)C1=O)(C2CCCO2)C(=O)O)C(=O)O",
"CC1C2C(C(OC2=O)C)OC1OC(=O)COC(=O)C=C",
"CC(C)(C)C(=O)OC1C2C(C3C(C1OC3=O)O2)C(=O)O",
"CC1C2CCC3(C(OC(=O)C4(C3(C2OC1=O)O4)O)O)C",
"C1=CC=C(C=C1)COC2C(C(C(OC2O)C(=O)O)O)O",
"CC(=O)OC1C2C(C(=O)C=C1C(=O)OC)OC(O2)(C)C... | [
0.09193532168865204,
0.08586065471172333,
0.07440385222434998,
0.07194941490888596,
0.07163587212562561,
0.07153439521789551,
0.07080282270908356,
0.07049045711755753,
0.06988265365362167,
0.06901724636554718,
0.06654033809900284,
0.06587836891412735,
0.0645945593714714,
0.0638983175158500... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,912 | test | O=Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | [M+FA]- | null | null | 329.08781 | 60 | null | null | 163 | 558 | 0.038153 | CC1(C2CCC1(C(=O)C2)C(C(=O)O)(C(=O)O)C(=O)O)C | 0.094733 | [
"CC1(C2CCC1(C(=O)C2)C(C(=O)O)(C(=O)O)C(=O)O)C",
"CC1C(C(CC(=O)C1=O)(C2CCCO2)C(=O)O)C(=O)O",
"CC1C2C(C(OC2=O)C)OC1OC(=O)COC(=O)C=C",
"CC1C2CCC3(C(OC(=O)C4(C3(C2OC1=O)O4)O)O)C",
"C1=CC=C(C=C1)COC2C(C(C(OC2O)C(=O)O)O)O",
"CC1CC(CC2C1C(=O)OC2=O)C(CC(=O)O)C(=O)O",
"CC1CCCC(C1C(=O)O)(C2C(=O)C(=O)CO2)C(=O)O",
... | [
0.09473322331905365,
0.0900077372789383,
0.075845867395401,
0.07532846182584763,
0.0747440829873085,
0.07187667489051819,
0.07150448113679886,
0.07148051261901855,
0.07127536088228226,
0.0710483267903328,
0.06764937937259674,
0.06669141352176666,
0.06606990844011307,
0.06581099331378937,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,913 | test | O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 | [M+Cl]- | null | null | 319.059 | 20 | null | null | 162 | 558 | 0.061596 | C=CC(=O)OC1C(COC1=O)C(=O)OC2CCCCO2 | 0.12103 | [
"C=CC(=O)OC1C(COC1=O)C(=O)OC2CCCCO2",
"CC(=CC(=O)OC1CCCO1)C(=O)OC2CCC(=O)O2",
"COCCOCCOC1=CC(=CC(=C1)C(=O)O)C(=O)O",
"COC(=O)C1CC(C2CC1C(=O)O2)OC(=O)C(=C)CO",
"COCCOCCOC1=CC(=C(C=C1)C(=O)O)C(=O)O",
"CC(=C)C(=O)OC1CC(OC1=O)C(=O)OC2CCCO2",
"COCCOCCOC1=C(C=CC(=C1)C(=O)O)C(=O)O",
"COCCOCCOC1=C(C=CC=C1C(=O... | [
0.12103041261434555,
0.11723434925079346,
0.11632826924324036,
0.11446178704500198,
0.10995317250490189,
0.1095062717795372,
0.1089717447757721,
0.10821551829576492,
0.1077430248260498,
0.10704666376113892,
0.10626280307769775,
0.10622146725654602,
0.10499201714992523,
0.1047573834657669,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,914 | test | O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 | [M+Cl]- | null | null | 319.059 | 20 | null | null | 117 | 558 | 0.036196 | C=CC(=O)OC1C(COC1=O)C(=O)OC2CCCCO2 | 0.08987 | [
"C=CC(=O)OC1C(COC1=O)C(=O)OC2CCCCO2",
"COC(=O)C1CC(C2CC1C(=O)O2)OC(=O)C(=C)CO",
"CC1(C2CCC1(C(=O)C2)C(C(=O)O)(C(=O)O)C(=O)O)C",
"CC(=C)C(=O)OCC(=O)OCC1C2C(CCO2)C(=O)O1",
"CC(=C)C(=O)OCC(=O)OC1C2CC3C(C1OC3O)O2",
"CC(=C)C(=O)OC1C(COC1=O)C(=O)OC2CCCO2",
"CC(=C)C(=O)OC1CC(OC1=O)C(=O)OC2CCCO2",
"CC1C2C(C(O... | [
0.0898699089884758,
0.08739860355854034,
0.08480015397071838,
0.08365802466869354,
0.08117310702800751,
0.0775051936507225,
0.07585395872592926,
0.0758114829659462,
0.07576042413711548,
0.0748555138707161,
0.07345800846815109,
0.07321895658969879,
0.07321883738040924,
0.07286952435970306,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,915 | test | O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 | [M+Cl]- | null | null | 319.059 | 15 | null | null | 117 | 558 | 0.036818 | C=CC(=O)OC1C(COC1=O)C(=O)OC2CCCCO2 | 0.090353 | [
"C=CC(=O)OC1C(COC1=O)C(=O)OC2CCCCO2",
"COC(=O)C1CC(C2CC1C(=O)O2)OC(=O)C(=C)CO",
"CC1(C2CCC1(C(=O)C2)C(C(=O)O)(C(=O)O)C(=O)O)C",
"CC(=C)C(=O)OCC(=O)OCC1C2C(CCO2)C(=O)O1",
"CC(=C)C(=O)OCC(=O)OC1C2CC3C(C1OC3O)O2",
"CC(=C)C(=O)OC1C(COC1=O)C(=O)OC2CCCO2",
"CC1C2C(C(O1)C(C(=O)O2)C(=O)OC)OC(=O)C(=C)C",
"CC(=... | [
0.09035276621580124,
0.08820046484470367,
0.08551111817359924,
0.08449669182300568,
0.08230006694793701,
0.07817661762237549,
0.07670721411705017,
0.07647186517715454,
0.07636860013008118,
0.07617045193910599,
0.07429627329111099,
0.07413594424724579,
0.07357245683670044,
0.073560565710067... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,916 | test | O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 | [M+Cl]- | null | null | 319.059 | 20 | null | null | 11 | 558 | 0.007884 | CCCOC(=O)C(=CC(=O)C=C(C(=CC(=O)C)O)O)O | 0.024043 | [
"CCCOC(=O)C(=CC(=O)C=C(C(=CC(=O)C)O)O)O",
"CCCOC(=O)C(=CC(=O)CC(=O)C(=CC(=O)C)O)O",
"COCCOCCOC(=O)C=CC1=CC(=O)C(=CO1)O",
"C=CC(=O)OCC(C(COC(=O)C=C)OC(=O)C=C)O",
"CC(=C)C(=O)OCC(C(OC(=O)C=C)OC(=O)C=C)O",
"C=CC(=O)OCC(C(CO)OC(=O)C=C)OC(=O)C=C",
"C1=CC(=CC=C1C=O)OCC(=O)C(C(C(CO)O)O)O",
"C1=CC=C(C=C1)C(=O... | [
0.02404329925775528,
0.017055049538612366,
0.015238676220178604,
0.011616751551628113,
0.010634051635861397,
0.010097743943333626,
0.00960896722972393,
0.009439092129468918,
0.009149502962827682,
0.008234299719333649,
0.007884172722697258,
0.006966574117541313,
0.006073434837162495,
0.0060... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,917 | test | O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 | [M+FA]- | null | null | 329.08781 | 20 | null | null | 95 | 558 | 0.075815 | C=CC(=O)OC1C(COC1=O)C(=O)OC2CCCCO2 | 0.122683 | [
"C=CC(=O)OC1C(COC1=O)C(=O)OC2CCCCO2",
"COC(=O)C1CC(C2CC1C(=O)O2)OC(=O)C(=C)CO",
"CC1(C2CCC1(C(=O)C2)C(C(=O)O)(C(=O)O)C(=O)O)C",
"CC(=O)OC1C2C(C(=O)C=C1C(=O)OC)OC(O2)(C)C",
"CC(=C)C(=O)OCC(=O)OC1C2CC3C(C1OC3O)O2",
"CC1C2C(C(O1)C(C(=O)O2)C(=O)OC)OC(=O)C(=C)C",
"CC(=C)C(=O)OCC(=O)OCC1C2C(CCO2)C(=O)O1",
"... | [
0.12268324196338654,
0.12011769413948059,
0.11718987673521042,
0.11432640999555588,
0.11425606906414032,
0.11166083067655563,
0.11102056503295898,
0.10965468734502792,
0.1092875599861145,
0.1090456023812294,
0.10838688164949417,
0.1070590540766716,
0.10645828396081924,
0.10569729655981064,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,918 | test | O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 | [M+FA]- | null | null | 329.08781 | 20 | null | null | 98 | 558 | 0.043481 | CC1(C2CCC1(C(=O)C2)C(C(=O)O)(C(=O)O)C(=O)O)C | 0.095874 | [
"CC1(C2CCC1(C(=O)C2)C(C(=O)O)(C(=O)O)C(=O)O)C",
"CC1C(C(CC(=O)C1=O)(C2CCCO2)C(=O)O)C(=O)O",
"CC(C)(C)C(=O)OC1C2C(C3C(C1OC3=O)O2)C(=O)O",
"CC1(C(C2(C3OC(CC2=CC1=O)C(O3)CC=O)O)O)O",
"CC1C2C(C(OC2=O)C)OC1OC(=O)COC(=O)C=C",
"CC(=O)OC1C2C(C(=O)C=C1C(=O)OC)OC(O2)(C)C",
"C1=CC=C(C=C1)COC2C(C(C(OC2O)C(=O)O)O)O"... | [
0.09587407112121582,
0.08929580450057983,
0.07979874312877655,
0.0784730464220047,
0.07827949523925781,
0.07768335938453674,
0.07746335119009018,
0.07695964723825455,
0.074501633644104,
0.07397520542144775,
0.07244662940502167,
0.07061745971441269,
0.06992222368717194,
0.06925144046545029,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,919 | test | O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 | [M+FA]- | null | null | 329.08781 | 60 | null | null | 83 | 558 | 0.043235 | CC1(C2CCC1(C(=O)C2)C(C(=O)O)(C(=O)O)C(=O)O)C | 0.095377 | [
"CC1(C2CCC1(C(=O)C2)C(C(=O)O)(C(=O)O)C(=O)O)C",
"CC1C(C(CC(=O)C1=O)(C2CCCO2)C(=O)O)C(=O)O",
"CC(C)(C)C(=O)OC1C2C(C3C(C1OC3=O)O2)C(=O)O",
"CC1C2CCC3(C(OC(=O)C4(C3(C2OC1=O)O4)O)O)C",
"CC1C2C(C(OC2=O)C)OC1OC(=O)COC(=O)C=C",
"C1=CC=C(C=C1)COC2C(C(C(OC2O)C(=O)O)O)O",
"CC1CCCC(C1C(=O)O)(C2C(=O)C(=O)CO2)C(=O)O... | [
0.09537746012210846,
0.09046991914510727,
0.07731230556964874,
0.07721389830112457,
0.07642509043216705,
0.07533004134893417,
0.0738370269536972,
0.07334880530834198,
0.07314878702163696,
0.07272674143314362,
0.06920792907476425,
0.06911636888980865,
0.06786835938692093,
0.0677672922611236... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,920 | test | O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 | [M+FA]- | null | null | 329.08781 | 15 | null | null | 117 | 558 | 0.04056 | CC1(C2CCC1(C(=O)C2)C(C(=O)O)(C(=O)O)C(=O)O)C | 0.09217 | [
"CC1(C2CCC1(C(=O)C2)C(C(=O)O)(C(=O)O)C(=O)O)C",
"CC1C(C(CC(=O)C1=O)(C2CCCO2)C(=O)O)C(=O)O",
"CC1C2C(C(OC2=O)C)OC1OC(=O)COC(=O)C=C",
"CC1(C(C2(C3OC(CC2=CC1=O)C(O3)CC=O)O)O)O",
"CC(=O)OC1C2C(C(=O)C=C1C(=O)OC)OC(O2)(C)C",
"CC(C)(C)C(=O)OC1C2C(C3C(C1OC3=O)O2)C(=O)O",
"C1=CC=C(C=C1)COC2C(C(C(OC2O)C(=O)O)O)O"... | [
0.09217003732919693,
0.08410163223743439,
0.07660278677940369,
0.07489334791898727,
0.07473858445882797,
0.07316258549690247,
0.07218362390995026,
0.0719045102596283,
0.07033582776784897,
0.07033132761716843,
0.07010474801063538,
0.07006878405809402,
0.06999676674604416,
0.0673660412430763... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,921 | test | O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 | [M+FA]- | null | null | 329.08781 | 20 | null | null | 112 | 558 | 0.040828 | CC1(C2CCC1(C(=O)C2)C(C(=O)O)(C(=O)O)C(=O)O)C | 0.092293 | [
"CC1(C2CCC1(C(=O)C2)C(C(=O)O)(C(=O)O)C(=O)O)C",
"CC1C(C(CC(=O)C1=O)(C2CCCO2)C(=O)O)C(=O)O",
"CC(C)(C)C(=O)OC1C2C(C3C(C1OC3=O)O2)C(=O)O",
"CC1C2C(C(OC2=O)C)OC1OC(=O)COC(=O)C=C",
"CC1(C(C2(C3OC(CC2=CC1=O)C(O3)CC=O)O)O)O",
"CC(=O)OC1C2C(C(=O)C=C1C(=O)OC)OC(O2)(C)C",
"C1=CC=C(C=C1)COC2C(C(C(OC2O)C(=O)O)O)O"... | [
0.0922928899526596,
0.08538512885570526,
0.07551370561122894,
0.07526308298110962,
0.07512939721345901,
0.07454990595579147,
0.07423165440559387,
0.07307218015193939,
0.07096868753433228,
0.07012543082237244,
0.06889265030622482,
0.0675002709031105,
0.06687089800834656,
0.06652335077524185... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,922 | test | CCOC(=O)c1cn2cc(Br)nc(NC(C)CC)c2n1 | [M+H]+ | null | null | 341.06076 | 20 | null | null | 286 | 833 | 0.035273 | C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br | 0.129659 | [
"C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC(=O)N2CCCC2)Br",
"CN(CC(=O)N1CCNCC1)C(=O)C2=C(C=CC=N2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCCNC(=O)C2CC2)Br",
"CC(C(=O)NC1CC1)NC2=C(C(=O)N(N=C2)CC=C)Br",
"CC1=NN(C(=C1Br)CN2C(=O)NC(=O)C23CCCC3)C",
"CNC(=O)C1CNCCN1C2=C(C=C(C=C2)C(=O)N)Br",
"C1CN... | [
0.12965896725654602,
0.12847545742988586,
0.08821476995944977,
0.08651833236217499,
0.08637521415948868,
0.08522295951843262,
0.08206864446401596,
0.08136671036481857,
0.0803905725479126,
0.07916983962059021,
0.07860105484724045,
0.07859862595796585,
0.077721007168293,
0.07710805535316467,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,923 | test | CCOC(=O)c1cn2cc(Br)nc(NC(C)CC)c2n1 | [M+H]+ | null | null | 341.06076 | 20 | null | null | 254 | 833 | 0.035451 | C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br | 0.127364 | [
"C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC(=O)N2CCCC2)Br",
"CN(CC(=O)N1CCNCC1)C(=O)C2=C(C=CC=N2)Br",
"CC(C(=O)NC1CC1)NC2=C(C(=O)N(N=C2)CC=C)Br",
"C=CCN1C(=O)C(=C(C=N1)NCCNC(=O)C2CC2)Br",
"CC1=NN(C(=C1Br)CN2C(=O)NC(=O)C23CCCC3)C",
"CNC(=O)C1CNCCN1C2=C(C=C(C=C2)C(=O)N)Br",
"C1CN... | [
0.1273641735315323,
0.12646260857582092,
0.08537256717681885,
0.08470942825078964,
0.08450809866189957,
0.08395316451787949,
0.0797843337059021,
0.07812269032001495,
0.07805481553077698,
0.07738853991031647,
0.07645046710968018,
0.07605618983507156,
0.07580006867647171,
0.07467390596866608... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,924 | test | CCOC(=O)c1cn2cc(Br)nc(NC(C)CC)c2n1 | [M+H]+ | null | null | 341.06076 | 60 | null | null | 504 | 833 | 0.023432 | C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br | 0.132719 | [
"C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC(=O)N2CCCC2)Br",
"CN(CC(=O)N1CCNCC1)C(=O)C2=C(C=CC=N2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCCNC(=O)C2CC2)Br",
"C1CNCCC1N(CC(=O)N)C(=O)C2=C(C=CC=N2)Br",
"CCCCN1C(=O)C(=C(C=N1)NCC2=CC(=NO2)C)Br",
"CC1=NN(C(=C1Br)CN2C(=O)NC(=O)C23CCCC3)C",
"CC(C(=... | [
0.13271862268447876,
0.13022345304489136,
0.09495291858911514,
0.08947669714689255,
0.08684239536523819,
0.08666311949491501,
0.08605353534221649,
0.08570542931556702,
0.08442467451095581,
0.08405273407697678,
0.0840490311384201,
0.08366306871175766,
0.0808069109916687,
0.08056343346834183... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,925 | test | CCOC(=O)c1cn2cc(Br)nc(NC(C)CC)c2n1 | [M+H]+ | null | null | 341.06076 | 15 | null | null | 44 | 833 | 0.051865 | C=CCN1C(=O)C(=C(C=N1)NCC(=O)N2CCCC2)Br | 0.112031 | [
"C=CCN1C(=O)C(=C(C=N1)NCC(=O)N2CCCC2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br",
"CC(C(=O)NC1CC1)NC2=C(C(=O)N(N=C2)CC=C)Br",
"CC1=NN(C(=C1Br)CN2C(=O)NC(=O)C23CCCC3)C",
"CNC(=O)C1CNCCN1C2=C(C=C(C=C2)C(=O)N)Br",
"C=CCN1C(=O)C(=C(C=N1)NCCNC(=O)C2CC2)Br",
"C1CC1CN2C(=O)C(=C(C=N2)NCC(=O)NC3CC3)Br",
"CNC... | [
0.11203080415725708,
0.11034810543060303,
0.0777805969119072,
0.07560351490974426,
0.07286585122346878,
0.07027460634708405,
0.06935025751590729,
0.06711462885141373,
0.06657915562391281,
0.06645525246858597,
0.06560412049293518,
0.06507362425327301,
0.0645584836602211,
0.06423894315958023... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,926 | test | CCOC(=O)c1cn2cc(Br)nc(NC(C)CC)c2n1 | [M+H]+ | null | null | 341.06076 | 20 | null | null | 96 | 833 | 0.043236 | C=CCN1C(=O)C(=C(C=N1)NCC(=O)N2CCCC2)Br | 0.11512 | [
"C=CCN1C(=O)C(=C(C=N1)NCC(=O)N2CCCC2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br",
"CC(C(=O)NC1CC1)NC2=C(C(=O)N(N=C2)CC=C)Br",
"CC1=NN(C(=C1Br)CN2C(=O)NC(=O)C23CCCC3)C",
"CNC(=O)C1CNCCN1C2=C(C=C(C=C2)C(=O)N)Br",
"C=CCN1C(=O)C(=C(C=N1)NCCNC(=O)C2CC2)Br",
"C1CC1CN2C(=O)C(=C(C=N2)NCC(=O)NC3CC3)Br",
"CN(... | [
0.11511950194835663,
0.11474916338920593,
0.07688304781913757,
0.07471546530723572,
0.07315071672201157,
0.07253962010145187,
0.07011580467224121,
0.06957966089248657,
0.06767486780881882,
0.06711090356111526,
0.06691579520702362,
0.0668836385011673,
0.06596444547176361,
0.0639215633273124... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,927 | test | CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC | [M-H]- | null | null | 339.04621 | 20 | null | null | 609 | 833 | 0.030153 | C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br | 0.141646 | [
"C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC(=O)N2CCCC2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCCNC(=O)C2CC2)Br",
"CCN1C=C(C(=N1)CNC(=O)C2CN(C2)C(=O)C=C)Br",
"C1CNCCC1N(CC(=O)N)C(=O)C2=C(C=CC=N2)Br",
"CC(C(=O)NC1CC1)NC2=C(C(=O)N(N=C2)CC=C)Br",
"CN(CC(=O)N1CCNCC1)C(=O)C2=C(C=CC=N2)Br",
"C#C... | [
0.1416459083557129,
0.13897261023521423,
0.10813737660646439,
0.10582458972930908,
0.10358057916164398,
0.09962030500173569,
0.09630967676639557,
0.09620089828968048,
0.09604912251234055,
0.0943586602807045,
0.09402082860469818,
0.09321866184473038,
0.09189337491989136,
0.09099863469600677... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,928 | test | CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC | [M-H]- | null | null | 339.04621 | 20 | null | null | 428 | 833 | 0.041376 | C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br | 0.141055 | [
"C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC(=O)N2CCCC2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCCNC(=O)C2CC2)Br",
"C#CCN1C(=O)C(=C(C=N1)NCCN2CCOCC2)Br",
"C1CNCCC1N(CC(=O)N)C(=O)C2=C(C=CC=N2)Br",
"CC1=CC(=CN=C1NC(=O)C(=O)N2CCCNCC2)Br",
"CCCCN1C(=O)C(=C(C=N1)NCC2=CC(=NO2)C)Br",
"CC(C)OCCCNC(... | [
0.14105521142482758,
0.1375165581703186,
0.10791191458702087,
0.10461002588272095,
0.1033167764544487,
0.1020069569349289,
0.10113848000764847,
0.10041923820972443,
0.10001891851425171,
0.09559251368045807,
0.09550558030605316,
0.09524951875209808,
0.09519538283348083,
0.09514737874269485,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,929 | test | CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC | [M-H]- | null | null | 339.04621 | 60 | null | null | 517 | 833 | 0.041465 | C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br | 0.127592 | [
"C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC(=O)N2CCCC2)Br",
"CCCNC(=O)CCNC1=C(C(=O)N(N=C1)CC#C)Br",
"CC(C)CNC(=O)CNC1=C(C(=O)N(N=C1)CC#C)Br",
"CC(C)(C)NC(=O)CNC1=C(C(=O)N(N=C1)CC#C)Br",
"CC1=CC(=CN=C1NC(=O)C(=O)N2CCCNCC2)Br",
"CC(C)NC(=O)CCNC1=C(C(=O)N(N=C1)CC#C)Br",
"CCCCN1C(=... | [
0.12759234011173248,
0.1234026774764061,
0.11569401621818542,
0.11561240255832672,
0.11454478651285172,
0.11212585866451263,
0.11167192459106445,
0.11163470894098282,
0.11112155020236969,
0.11011721938848495,
0.10977153480052948,
0.10975009202957153,
0.10943720489740372,
0.1081616431474685... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,930 | test | CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC | [M-H]- | null | null | 339.04621 | 30 | null | null | 559 | 833 | 0.040379 | C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br | 0.138802 | [
"C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC(=O)N2CCCC2)Br",
"CCCCN1C(=O)C(=C(C=N1)NCC2=CC(=NO2)C)Br",
"C#CCN1C(=O)C(=C(C=N1)NCCN2CCOCC2)Br",
"CC(C)CNC(=O)CNC1=C(C(=O)N(N=C1)CC#C)Br",
"CC1=CC(=CN=C1NC(=O)C(=O)N2CCCNCC2)Br",
"CC(C)(C)NC(=O)CNC1=C(C(=O)N(N=C1)CC#C)Br",
"CC(C)OCCCN... | [
0.13880246877670288,
0.1348429173231125,
0.11426360160112381,
0.11299949884414673,
0.11220746487379074,
0.11161191016435623,
0.11149166524410248,
0.11130653321743011,
0.11071105301380157,
0.11037428677082062,
0.10967327654361725,
0.10830730199813843,
0.10711745172739029,
0.1069644764065742... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,931 | test | CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC | [M-H]- | null | null | 339.04621 | 20 | null | null | 320 | 833 | 0.030471 | C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br | 0.127759 | [
"C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC(=O)N2CCCC2)Br",
"CC1=NN(C(=C1Br)CN2C(=O)NC(=O)C23CCCC3)C",
"CC(C(=O)NC1CC1)NC2=C(C(=O)N(N=C2)CC=C)Br",
"C=CCN1C(=O)C(=C(C=N1)NCCNC(=O)C2CC2)Br",
"CN(CC(=O)N1CCNCC1)C(=O)C2=C(C=CC=N2)Br",
"CCN1C=C(C(=N1)CNC(=O)C2CN(C2)C(=O)C=C)Br",
"C1... | [
0.1277593970298767,
0.12518712878227234,
0.08801870048046112,
0.08791796863079071,
0.08748520910739899,
0.08628848195075989,
0.08362368494272232,
0.08084318786859512,
0.08021654933691025,
0.079680435359478,
0.0776968002319336,
0.07724893093109131,
0.075857013463974,
0.07572348415851593,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,932 | test | CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC | [M-H]- | null | null | 339.04621 | 30 | null | null | 575 | 833 | 0.040903 | C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br | 0.140599 | [
"C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC(=O)N2CCCC2)Br",
"CCCCN1C(=O)C(=C(C=N1)NCC2=CC(=NO2)C)Br",
"C#CCN1C(=O)C(=C(C=N1)NCCN2CCOCC2)Br",
"CC(C)CNC(=O)CNC1=C(C(=O)N(N=C1)CC#C)Br",
"CC(C)(C)NC(=O)CNC1=C(C(=O)N(N=C1)CC#C)Br",
"CC(C)OCCCNC(=O)C1=NN2C=CC=NC2=C1Br",
"CC1=CC(=CN=C... | [
0.14059868454933167,
0.13653653860092163,
0.1168675571680069,
0.11535926163196564,
0.11494322866201401,
0.11430419981479645,
0.11393997073173523,
0.11345839500427246,
0.1131088137626648,
0.11219668388366699,
0.1121746078133583,
0.1110948845744133,
0.11002784967422485,
0.10985355824232101,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,933 | test | CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC | [M-H]- | null | null | 339.04621 | 60 | null | null | 529 | 833 | 0.041846 | C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br | 0.129525 | [
"C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC(=O)N2CCCC2)Br",
"CCCNC(=O)CCNC1=C(C(=O)N(N=C1)CC#C)Br",
"CC(C)CNC(=O)CNC1=C(C(=O)N(N=C1)CC#C)Br",
"CC(C)(C)NC(=O)CNC1=C(C(=O)N(N=C1)CC#C)Br",
"CCCCN1C(=O)C(=C(C=N1)NCC2=CC(=NO2)C)Br",
"CC(C)NC(=O)CCNC1=C(C(=O)N(N=C1)CC#C)Br",
"CC1=CC(... | [
0.1295253038406372,
0.1252545565366745,
0.11789621412754059,
0.11787371337413788,
0.11688213050365448,
0.11399151384830475,
0.1139819324016571,
0.11373382806777954,
0.11325275152921677,
0.11284693330526352,
0.1121135950088501,
0.11211088299751282,
0.1118747740983963,
0.11043648421764374,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,934 | test | CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC | [M-H]- | null | null | 339.04621 | 20 | null | null | 329 | 833 | 0.031034 | C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br | 0.129156 | [
"C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC(=O)N2CCCC2)Br",
"CC(C(=O)NC1CC1)NC2=C(C(=O)N(N=C2)CC=C)Br",
"C=CCN1C(=O)C(=C(C=N1)NCCNC(=O)C2CC2)Br",
"CC1=NN(C(=C1Br)CN2C(=O)NC(=O)C23CCCC3)C",
"CN(CC(=O)N1CCNCC1)C(=O)C2=C(C=CC=N2)Br",
"CCN1C=C(C(=N1)CNC(=O)C2CN(C2)C(=O)C=C)Br",
"C1... | [
0.12915611267089844,
0.12651409208774567,
0.08877585828304291,
0.08869855850934982,
0.08862003684043884,
0.08774574100971222,
0.08457184582948685,
0.08254215121269226,
0.08079874515533447,
0.0805734246969223,
0.07871666550636292,
0.07783688604831696,
0.07761712372303009,
0.0765444040298461... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,935 | test | CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC | [M+Cl]- | null | null | 375.02289 | 20 | null | null | 543 | 833 | 0.027002 | C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br | 0.129566 | [
"C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC(=O)N2CCCC2)Br",
"CC(C)(C)NC(=O)CNC1=C(C(=O)N(N=C1)CC#C)Br",
"CC(C)CNC(=O)CNC1=C(C(=O)N(N=C1)CC#C)Br",
"CC(C)NC(=O)CCNC1=C(C(=O)N(N=C1)CC#C)Br",
"CCCNC(=O)CCNC1=C(C(=O)N(N=C1)CC#C)Br",
"CCCCN1C(=O)C(=C(C=N1)NCC2=CC(=NO2)C)Br",
"CCN(CC)... | [
0.12956565618515015,
0.12357062846422195,
0.11954717338085175,
0.11798186600208282,
0.11500462144613266,
0.11347739398479462,
0.11312001943588257,
0.11089859157800674,
0.11056201159954071,
0.10772442817687988,
0.10598829388618469,
0.10568892955780029,
0.10449302196502686,
0.103616856038570... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,936 | test | CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC | [M+Cl]- | null | null | 375.02289 | 20 | null | null | 441 | 833 | 0.032418 | C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br | 0.132378 | [
"C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC(=O)N2CCCC2)Br",
"CC(C)(C)NC(=O)CNC1=C(C(=O)N(N=C1)CC#C)Br",
"CC(C)CNC(=O)CNC1=C(C(=O)N(N=C1)CC#C)Br",
"CCCCN1C(=O)C(=C(C=N1)NCC2=CC(=NO2)C)Br",
"CC(C)NC(=O)CCNC1=C(C(=O)N(N=C1)CC#C)Br",
"CN(CC(=O)N1CCNCC1)C(=O)C2=C(C=CC=N2)Br",
"CCCNC... | [
0.13237811625003815,
0.12770915031433105,
0.10550252348184586,
0.10454672574996948,
0.10339190810918808,
0.10126975923776627,
0.10067322850227356,
0.09961884468793869,
0.09848924726247787,
0.09670214354991913,
0.09631083905696869,
0.09554507583379745,
0.09449511021375656,
0.093879938125610... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,937 | test | CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC | [M+Cl]- | null | null | 375.02289 | 60 | null | null | 513 | 833 | 0.033515 | CC(C)CNC(=O)CNC1=C(C(=O)N(N=C1)CC#C)Br | 0.117681 | [
"CC(C)CNC(=O)CNC1=C(C(=O)N(N=C1)CC#C)Br",
"CC(C)(C)NC(=O)CNC1=C(C(=O)N(N=C1)CC#C)Br",
"CCCNC(=O)CCNC1=C(C(=O)N(N=C1)CC#C)Br",
"C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br",
"CC(C)NC(=O)CCNC1=C(C(=O)N(N=C1)CC#C)Br",
"CCN(CC)C(=O)CNC1=C(C(=O)N(N=C1)CC#C)Br",
"CC(C)(CNC1=C(C(=O)N(N=C1)CC#C)Br)C(=O)NC",
"C=CCN... | [
0.11768142133951187,
0.11749128997325897,
0.11722946912050247,
0.11537135392427444,
0.11402972042560577,
0.111646868288517,
0.11059170961380005,
0.11002255976200104,
0.10967350006103516,
0.1065337210893631,
0.10504399240016937,
0.1044662818312645,
0.10352949798107147,
0.10246739536523819,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,938 | test | CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC | [M+Cl]- | null | null | 375.02289 | 15 | null | null | 249 | 833 | 0.028997 | C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br | 0.119011 | [
"C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC(=O)N2CCCC2)Br",
"CN(CC(=O)N1CCNCC1)C(=O)C2=C(C=CC=N2)Br",
"CC1=NN(C(=C1Br)CN2C(=O)NC(=O)C23CCCC3)C",
"C=CCN1C(=O)C(=C(C=N1)NCCNC(=O)C2CC2)Br",
"CC(C(=O)NC1CC1)NC2=C(C(=O)N(N=C2)CC=C)Br",
"CCCCN1C(=O)C(=C(C=N1)NCC2=CC(=NO2)C)Br",
"CCNC... | [
0.1190112978219986,
0.11631830036640167,
0.08480073511600494,
0.0805475041270256,
0.07800424098968506,
0.07460470497608185,
0.07353714853525162,
0.07202985882759094,
0.07139433920383453,
0.07103850692510605,
0.07102856040000916,
0.07030442357063293,
0.06927280873060226,
0.06924032419919968... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,939 | test | CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC | [M+Cl]- | null | null | 375.02289 | 20 | null | null | 42 | 833 | 0.000903 | CN1CCN(CC1=O)CC(=O)NC2=C(C=C(C=C2)N)Br | 0.016874 | [
"CN1CCN(CC1=O)CC(=O)NC2=C(C=C(C=C2)N)Br",
"CC1C(=O)NCCN1CC(=O)NC2=C(C=C(C=C2)N)Br",
"CNC(=O)CN1CCN(CC1)C(=O)C2=NC=C(C=C2)Br",
"CC(=O)NC1CCN(C1)C(=O)C2(CC2)N3C=C(C=N3)Br",
"C1CN(CCN(C1)C(=O)C2=NC=C(C=C2)Br)CC(=O)N",
"CN(CC(=O)NC1CC1)CC(=O)NC2=NC=C(C=C2)Br",
"CNC(=O)CN1CCN(CC1)C(=O)C2=C(C=CC=N2)Br",
"C1... | [
0.01687411218881607,
0.015901435166597366,
0.014878969639539719,
0.014862366020679474,
0.014151681214571,
0.01340559870004654,
0.012891732156276703,
0.012718197889626026,
0.01109504234045744,
0.010165506973862648,
0.010023590177297592,
0.010014615952968597,
0.00940926093608141,
0.009074443... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,940 | test | CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC | [M+FA]- | null | null | 385.05169 | 20 | null | null | 422 | 833 | 0.033152 | C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br | 0.139264 | [
"C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC(=O)N2CCCC2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCCNC(=O)C2CC2)Br",
"CN(CC(=O)N1CCNCC1)C(=O)C2=C(C=CC=N2)Br",
"C1CNCCC1N(CC(=O)N)C(=O)C2=C(C=CC=N2)Br",
"C#CCN1C(=O)C(=C(C=N1)NCCN2CCOCC2)Br",
"CC(C(=O)NC1CC1)NC2=C(C(=O)N(N=C2)CC=C)Br",
"CCN1C=C(... | [
0.13926444947719574,
0.13571472465991974,
0.09980963170528412,
0.0972936600446701,
0.0953504890203476,
0.09353923797607422,
0.0922766774892807,
0.0919015109539032,
0.090804323554039,
0.08772111684083939,
0.08771292865276337,
0.08734358847141266,
0.08555196225643158,
0.08551375567913055,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,941 | test | CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC | [M+FA]- | null | null | 385.05169 | 20 | null | null | 405 | 833 | 0.032503 | C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br | 0.13774 | [
"C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC(=O)N2CCCC2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCCNC(=O)C2CC2)Br",
"CN(CC(=O)N1CCNCC1)C(=O)C2=C(C=CC=N2)Br",
"C1CNCCC1N(CC(=O)N)C(=O)C2=C(C=CC=N2)Br",
"CC(C(=O)NC1CC1)NC2=C(C(=O)N(N=C2)CC=C)Br",
"C#CCN1C(=O)C(=C(C=N1)NCCN2CCOCC2)Br",
"CCN1C=C(... | [
0.1377401202917099,
0.13430193066596985,
0.09836778044700623,
0.09538184106349945,
0.09319845587015152,
0.09140121191740036,
0.09134525805711746,
0.09076577425003052,
0.09009768068790436,
0.08548443019390106,
0.08516589552164078,
0.0848701000213623,
0.08339136838912964,
0.08282992988824844... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,942 | test | CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC | [M+FA]- | null | null | 385.05169 | 60 | null | null | 527 | 833 | 0.042681 | C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br | 0.135329 | [
"C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC(=O)N2CCCC2)Br",
"CC(C)CNC(=O)CNC1=C(C(=O)N(N=C1)CC#C)Br",
"CCCNC(=O)CCNC1=C(C(=O)N(N=C1)CC#C)Br",
"CC(C)(C)NC(=O)CNC1=C(C(=O)N(N=C1)CC#C)Br",
"CCCCN1C(=O)C(=C(C=N1)NCC2=CC(=NO2)C)Br",
"C#CCN1C(=O)C(=C(C=N1)NCCN2CCOCC2)Br",
"CC1=CC(=CN... | [
0.1353292167186737,
0.13131266832351685,
0.11604475975036621,
0.1151774525642395,
0.11517045646905899,
0.11506057530641556,
0.11387897282838821,
0.11357876658439636,
0.11287529021501541,
0.11212298274040222,
0.1099286749958992,
0.1098722517490387,
0.10970837622880936,
0.10923854261636734,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,943 | test | CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC | [M+FA]- | null | null | 385.05169 | 15 | null | null | 129 | 833 | 0.019327 | C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br | 0.085451 | [
"C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC(=O)N2CCCC2)Br",
"C1CC1C2=C(C(=NN2)C(=O)N3CCC(CC3)C(=O)N)Br",
"CC1=NN(C(=C1Br)CN2C(=O)NC(=O)C23CCCC3)C",
"CCC1=C(C(=NN1)C(=O)N2CCN(C(=O)C2)C3CC3)Br",
"CC(C(=O)NC1CC1)NC2=C(C(=O)N(N=C2)CC=C)Br",
"CCC1=C(C(=NN1)C(=O)N2CC(=O)N(C2)CC3CC3)Br"... | [
0.08545124530792236,
0.0844387412071228,
0.07421518117189407,
0.06645769625902176,
0.06267338991165161,
0.06146116554737091,
0.06001552194356918,
0.059600118547677994,
0.058975622057914734,
0.058806657791137695,
0.0580504834651947,
0.054326899349689484,
0.05324757099151611,
0.0519257038831... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,944 | test | CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC | [M+FA]- | null | null | 385.05169 | 20 | null | null | 141 | 833 | 0.020915 | C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br | 0.089258 | [
"C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC(=O)N2CCCC2)Br",
"C1CC1C2=C(C(=NN2)C(=O)N3CCC(CC3)C(=O)N)Br",
"CC1=NN(C(=C1Br)CN2C(=O)NC(=O)C23CCCC3)C",
"CC(C(=O)NC1CC1)NC2=C(C(=O)N(N=C2)CC=C)Br",
"CCC1=C(C(=NN1)C(=O)N2CCN(C(=O)C2)C3CC3)Br",
"C1CC1N2C=C(C=C2C(=O)N3CCNCC3C(=O)N)Br",
... | [
0.08925808221101761,
0.08818778395652771,
0.07569260150194168,
0.06896378099918365,
0.06463846564292908,
0.06405319273471832,
0.06258568167686462,
0.06180201470851898,
0.06177537888288498,
0.06171352416276932,
0.060631703585386276,
0.05731179565191269,
0.057087551802396774,
0.0545628331601... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,945 | test | CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC | [M+FA]- | null | null | 385.05169 | 60 | null | null | 543 | 833 | 0.043393 | C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br | 0.138151 | [
"C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC(=O)N2CCCC2)Br",
"CC(C)CNC(=O)CNC1=C(C(=O)N(N=C1)CC#C)Br",
"CCCCN1C(=O)C(=C(C=N1)NCC2=CC(=NO2)C)Br",
"CC(C)(C)NC(=O)CNC1=C(C(=O)N(N=C1)CC#C)Br",
"CCCNC(=O)CCNC1=C(C(=O)N(N=C1)CC#C)Br",
"C#CCN1C(=O)C(=C(C=N1)NCCN2CCOCC2)Br",
"CC(C)OCCCN... | [
0.13815100491046906,
0.13404756784439087,
0.11875897645950317,
0.11813415586948395,
0.1179983988404274,
0.11774782836437225,
0.11653906106948853,
0.11588777601718903,
0.1155535876750946,
0.11490324139595032,
0.11369548738002777,
0.11239135265350342,
0.11215737462043762,
0.1116659939289093,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,946 | test | CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC | [M+FA]- | null | null | 385.05169 | 15 | null | null | 129 | 833 | 0.019268 | C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br | 0.085129 | [
"C=CCN1C(=O)C(=C(C=N1)NCCC(=O)NC2CC2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC(=O)N2CCCC2)Br",
"C1CC1C2=C(C(=NN2)C(=O)N3CCC(CC3)C(=O)N)Br",
"CC1=NN(C(=C1Br)CN2C(=O)NC(=O)C23CCCC3)C",
"CCC1=C(C(=NN1)C(=O)N2CCN(C(=O)C2)C3CC3)Br",
"CC(C(=O)NC1CC1)NC2=C(C(=O)N(N=C2)CC=C)Br",
"CCC1=C(C(=NN1)C(=O)N2CC(=O)N(C2)CC3CC3)Br"... | [
0.0851285308599472,
0.08413946628570557,
0.07422282546758652,
0.06630109250545502,
0.06261809170246124,
0.06127852573990822,
0.059950388967990875,
0.05958294868469238,
0.05882827192544937,
0.05867859721183777,
0.05802708864212036,
0.05432732030749321,
0.05309409648180008,
0.051716864109039... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.