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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
503,347 | test | COC(=O)c1c[nH]c2cc(Br)ccc12 | [M-H]- | null | null | 251.96657 | 20 | null | null | 416 | 1,663 | 0.058896 | C#CCNC(=O)C1=CC(=C(C=C1)Br)O | 0.092592 | [
"C#CCNC(=O)C1=CC(=C(C=C1)Br)O",
"COC(=O)C1=C(C=CC(=C1)CBr)C#N",
"COC(=O)C1=CC=CC(=C1CBr)C#N",
"COC(=O)C1=CC=CC(=C1C#N)CBr",
"C1=CC(=C(C=C1C(=O)CBr)CC#N)O",
"C1=CC(=C(C=C1C#N)CC(=O)O)CBr",
"C1=CC(=C(C(=C1)C(=O)O)C#N)CCBr",
"COC(=O)C1=CC(=CC(=C1)C#N)CBr",
"CC1=C(C=CC(=C1C#N)CBr)C(=O)O",
"CC1=CC(=CN=... | [
0.09259163588285446,
0.09240478277206421,
0.09233199059963226,
0.09218578785657883,
0.09174632281064987,
0.09156104922294617,
0.0908939316868782,
0.09078344702720642,
0.08958010375499725,
0.08900514990091324,
0.08801525831222534,
0.08796559274196625,
0.08781038224697113,
0.0874535217881202... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,348 | test | COC(=O)c1c[nH]c2cc(Br)ccc12 | [M-H]- | null | null | 251.96657 | 45 | null | null | 1,439 | 1,663 | 0.040669 | C#CCNC(=O)C1=CC(=C(C=C1)Br)O | 0.141001 | [
"C#CCNC(=O)C1=CC(=C(C=C1)Br)O",
"COC(=O)C1=C(C=CC(=C1)CBr)C#N",
"COC(=O)C1=CC(=CC(=C1)C#N)CBr",
"C1=CC(=CC=C1NCC#CC(=O)O)Br",
"COC(=O)C1=CC=CC(=C1CBr)C#N",
"C1=CC=C(C(=C1)NCC#CC(=O)O)Br",
"C1=CC(=C(C=C1C#N)CC(=O)O)CBr",
"C1=CC(=C(C(=C1)C(=O)O)C#N)CCBr",
"COC(=O)C1=CC=CC(=C1C#N)CBr",
"COC(=O)C1=CC(... | [
0.14100056886672974,
0.14055174589157104,
0.13959857821464539,
0.13884644210338593,
0.13809242844581604,
0.137704998254776,
0.13749824464321136,
0.1367773413658142,
0.13503539562225342,
0.13427183032035828,
0.1342247724533081,
0.13412761688232422,
0.13166703283786774,
0.131333127617836,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,349 | test | COC(=O)c1c[nH]c2cc(Br)ccc12 | [M-H]- | null | null | 251.96657 | 20 | null | null | 419 | 1,663 | 0.058872 | C#CCNC(=O)C1=CC(=C(C=C1)Br)O | 0.092568 | [
"C#CCNC(=O)C1=CC(=C(C=C1)Br)O",
"COC(=O)C1=C(C=CC(=C1)CBr)C#N",
"COC(=O)C1=CC=CC(=C1CBr)C#N",
"COC(=O)C1=CC=CC(=C1C#N)CBr",
"C1=CC(=C(C=C1C(=O)CBr)CC#N)O",
"C1=CC(=C(C=C1C#N)CC(=O)O)CBr",
"C1=CC(=C(C(=C1)C(=O)O)C#N)CCBr",
"COC(=O)C1=CC(=CC(=C1)C#N)CBr",
"CC1=C(C=CC(=C1C#N)CBr)C(=O)O",
"CC1=CC(=CN=... | [
0.09256832301616669,
0.09237970411777496,
0.09230483323335648,
0.09216484427452087,
0.09172159433364868,
0.09153834730386734,
0.09086701273918152,
0.09075897932052612,
0.08955858647823334,
0.08897523581981659,
0.08798036724328995,
0.08793924748897552,
0.08778472989797592,
0.087424211204051... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,350 | test | COC(=O)c1c[nH]c2cc(Br)ccc12 | [M-H]- | null | null | 251.96657 | 60 | null | null | 1,517 | 1,663 | 0.042443 | COC(=O)C1=C(C=CC(=C1)CBr)C#N | 0.158808 | [
"COC(=O)C1=C(C=CC(=C1)CBr)C#N",
"COC(=O)C1=CC(=CC(=C1)C#N)CBr",
"COC(=O)C1=CC=CC(=C1CBr)C#N",
"C#CCNC(=O)C1=CC(=C(C=C1)Br)O",
"C1=CC(=C(C(=C1)C(=O)O)C#N)CCBr",
"C1=CC(=C(C=C1C#N)CC(=O)O)CBr",
"C1=CC(=CC=C1NCC#CC(=O)O)Br",
"COC(=O)C1=CC(=C(C=C1)CBr)C#N",
"COC(=O)C1=CC=CC(=C1C#N)CBr",
"C1=CC=C(C(=C1... | [
0.15880848467350006,
0.15778972208499908,
0.15541905164718628,
0.1538432538509369,
0.15360242128372192,
0.15315580368041992,
0.15196794271469116,
0.1510985940694809,
0.14996743202209473,
0.1498255431652069,
0.14969414472579956,
0.1496374011039734,
0.14894939959049225,
0.14877545833587646,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,351 | test | COC(=O)c1c[nH]c2ccc(Br)cc12 | [M-H]- | null | null | 251.96657 | 20 | null | null | 973 | 1,663 | 0.056982 | C#CCNC(=O)C1=CC(=C(C=C1)Br)O | 0.123147 | [
"C#CCNC(=O)C1=CC(=C(C=C1)Br)O",
"COC(=O)C1=C(C=CC(=C1)CBr)C#N",
"COC(=O)C1=CC(=CC(=C1)C#N)CBr",
"COC(=O)C1=CC=CC(=C1CBr)C#N",
"C1=CC(=C(C=C1C#N)CC(=O)O)CBr",
"C1=CC(=C(C(=C1)C(=O)O)C#N)CCBr",
"COC(=O)C1=CC=CC(=C1C#N)CBr",
"C1=CC(=C(C=C1C(=O)CBr)CC#N)O",
"C1=CC=C(C(=C1)NCC#CC(=O)O)Br",
"C1=CC(=CC=C... | [
0.1231469139456749,
0.12304016202688217,
0.12183597683906555,
0.12153176963329315,
0.12088044732809067,
0.12030825763940811,
0.11976540088653564,
0.11866697669029236,
0.11831893026828766,
0.11826254427433014,
0.11736056208610535,
0.11647702008485794,
0.11574701964855194,
0.1154517084360122... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,352 | test | COC(=O)c1c[nH]c2ccc(Br)cc12 | [M-H]- | null | null | 251.96657 | 20 | null | null | 922 | 1,663 | 0.058982 | COC(=O)C1=C(C=CC(=C1)CBr)C#N | 0.125181 | [
"COC(=O)C1=C(C=CC(=C1)CBr)C#N",
"C#CCNC(=O)C1=CC(=C(C=C1)Br)O",
"COC(=O)C1=CC(=CC(=C1)C#N)CBr",
"COC(=O)C1=CC=CC(=C1CBr)C#N",
"C1=CC(=C(C=C1C#N)CC(=O)O)CBr",
"C1=CC(=C(C(=C1)C(=O)O)C#N)CCBr",
"COC(=O)C1=CC=CC(=C1C#N)CBr",
"C1=CC(=C(C=C1C(=O)CBr)CC#N)O",
"COC(=O)C1=CC(=C(C=C1)CBr)C#N",
"C1=CC=C(C(=... | [
0.1251806765794754,
0.12427183985710144,
0.12391500174999237,
0.123561792075634,
0.12252945452928543,
0.1221427395939827,
0.12140238285064697,
0.120533287525177,
0.11933869123458862,
0.11868267506361008,
0.11860761046409607,
0.11737215518951416,
0.11728932708501816,
0.11714448034763336,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,353 | test | COC(=O)c1c[nH]c2ccc(Br)cc12 | [M-H]- | null | null | 251.96657 | 45 | null | null | 1,200 | 1,663 | 0.050833 | C#CCNC(=O)C1=CC(=C(C=C1)Br)O | 0.139279 | [
"C#CCNC(=O)C1=CC(=C(C=C1)Br)O",
"COC(=O)C1=C(C=CC(=C1)CBr)C#N",
"COC(=O)C1=CC(=CC(=C1)C#N)CBr",
"COC(=O)C1=CC=CC(=C1CBr)C#N",
"C1=CC(=CC=C1NCC#CC(=O)O)Br",
"C1=CC(=C(C=C1C#N)CC(=O)O)CBr",
"C1=CC(=C(C(=C1)C(=O)O)C#N)CCBr",
"C1=CC=C(C(=C1)NCC#CC(=O)O)Br",
"COC(=O)C1=CC=CC(=C1C#N)CBr",
"C1=CC(=C(C=C1... | [
0.13927903771400452,
0.13913191854953766,
0.1381528675556183,
0.13681845366954803,
0.13629178702831268,
0.1361088901758194,
0.13554787635803223,
0.13528084754943848,
0.13376855850219727,
0.13297241926193237,
0.13295410573482513,
0.13195407390594482,
0.13053452968597412,
0.13018357753753662... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,354 | test | COC(=O)c1c[nH]c2ccc(Br)cc12 | [M-H]- | null | null | 251.96657 | 60 | null | null | 1,299 | 1,663 | 0.053394 | COC(=O)C1=C(C=CC(=C1)CBr)C#N | 0.156849 | [
"COC(=O)C1=C(C=CC(=C1)CBr)C#N",
"COC(=O)C1=CC(=CC(=C1)C#N)CBr",
"COC(=O)C1=CC=CC(=C1CBr)C#N",
"C1=CC(=C(C(=C1)C(=O)O)C#N)CCBr",
"C#CCNC(=O)C1=CC(=C(C=C1)Br)O",
"C1=CC(=C(C=C1C#N)CC(=O)O)CBr",
"COC(=O)C1=CC(=C(C=C1)CBr)C#N",
"C1=CC(=CC=C1NCC#CC(=O)O)Br",
"COC(=O)C1=CC=CC(=C1C#N)CBr",
"CC1=CC(=CC(=C... | [
0.15684936940670013,
0.15579037368297577,
0.153685063123703,
0.15192455053329468,
0.15145081281661987,
0.15124095976352692,
0.14923639595508575,
0.14851638674736023,
0.14824318885803223,
0.14816813170909882,
0.14808711409568787,
0.14741243422031403,
0.14698569476604462,
0.14654645323753357... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,355 | test | COC(=O)c1c[nH]c2ccc(Br)cc12 | [M-H]- | null | null | 251.96657 | 20 | null | null | 233 | 1,663 | 0.067316 | C#CCNC(=O)C1=CC(=C(C=C1)Br)O | 0.092338 | [
"C#CCNC(=O)C1=CC(=C(C=C1)Br)O",
"COC(=O)C1=C(C=CC(=C1)CBr)C#N",
"COC(=O)C1=CC=CC(=C1CBr)C#N",
"COC(=O)C1=CC=CC(=C1C#N)CBr",
"C1=CC(=C(C=C1C(=O)CBr)CC#N)O",
"C1=CC(=C(C=C1C#N)CC(=O)O)CBr",
"C1=CC(=C(C(=C1)C(=O)O)C#N)CCBr",
"COC(=O)C1=CC(=CC(=C1)C#N)CBr",
"CC1=C(C=CC(=C1C#N)CBr)C(=O)O",
"CC1=CC(=CN=... | [
0.09233753383159637,
0.09225931763648987,
0.0922245904803276,
0.09209077060222626,
0.09158769249916077,
0.09140195697546005,
0.09082672744989395,
0.0906592458486557,
0.0894957035779953,
0.08907848596572876,
0.08808858692646027,
0.08784812688827515,
0.08775769174098969,
0.08747303485870361,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,356 | test | COC(=O)c1c[nH]c2ccc(Br)cc12 | [M-H]- | null | null | 251.96657 | 45 | null | null | 1,241 | 1,663 | 0.049785 | C#CCNC(=O)C1=CC(=C(C=C1)Br)O | 0.140901 | [
"C#CCNC(=O)C1=CC(=C(C=C1)Br)O",
"COC(=O)C1=C(C=CC(=C1)CBr)C#N",
"COC(=O)C1=CC(=CC(=C1)C#N)CBr",
"C1=CC(=CC=C1NCC#CC(=O)O)Br",
"COC(=O)C1=CC=CC(=C1CBr)C#N",
"C1=CC(=C(C=C1C#N)CC(=O)O)CBr",
"C1=CC=C(C(=C1)NCC#CC(=O)O)Br",
"C1=CC(=C(C(=C1)C(=O)O)C#N)CCBr",
"COC(=O)C1=CC=CC(=C1C#N)CBr",
"COC(=O)C1=CC(... | [
0.14090092480182648,
0.14078497886657715,
0.1398310661315918,
0.138478085398674,
0.1383294016122818,
0.1376354843378067,
0.1373571753501892,
0.13704998791217804,
0.13522915542125702,
0.1345033049583435,
0.13437069952487946,
0.13387064635753632,
0.13194221258163452,
0.1316245198249817,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,357 | test | COC(=O)c1c[nH]c2ccc(Br)cc12 | [M-H]- | null | null | 251.96657 | 20 | null | null | 233 | 1,663 | 0.06731 | C#CCNC(=O)C1=CC(=C(C=C1)Br)O | 0.092344 | [
"C#CCNC(=O)C1=CC(=C(C=C1)Br)O",
"COC(=O)C1=C(C=CC(=C1)CBr)C#N",
"COC(=O)C1=CC=CC(=C1CBr)C#N",
"COC(=O)C1=CC=CC(=C1C#N)CBr",
"C1=CC(=C(C=C1C(=O)CBr)CC#N)O",
"C1=CC(=C(C=C1C#N)CC(=O)O)CBr",
"C1=CC(=C(C(=C1)C(=O)O)C#N)CCBr",
"COC(=O)C1=CC(=CC(=C1)C#N)CBr",
"CC1=C(C=CC(=C1C#N)CBr)C(=O)O",
"CC1=CC(=CN=... | [
0.09234416484832764,
0.09226396679878235,
0.09223070740699768,
0.09209641814231873,
0.09159045666456223,
0.09140636771917343,
0.09083323180675507,
0.090664803981781,
0.08950043469667435,
0.08908690512180328,
0.08809787034988403,
0.08785244822502136,
0.08776344358921051,
0.087481290102005,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,358 | test | COC(=O)c1c[nH]c2ccc(Br)cc12 | [M-H]- | null | null | 251.96657 | 60 | null | null | 1,329 | 1,663 | 0.052829 | COC(=O)C1=C(C=CC(=C1)CBr)C#N | 0.157605 | [
"COC(=O)C1=C(C=CC(=C1)CBr)C#N",
"COC(=O)C1=CC(=CC(=C1)C#N)CBr",
"COC(=O)C1=CC=CC(=C1CBr)C#N",
"C1=CC(=C(C(=C1)C(=O)O)C#N)CCBr",
"C#CCNC(=O)C1=CC(=C(C=C1)Br)O",
"C1=CC(=C(C=C1C#N)CC(=O)O)CBr",
"COC(=O)C1=CC(=C(C=C1)CBr)C#N",
"C1=CC(=CC=C1NCC#CC(=O)O)Br",
"COC(=O)C1=CC=CC(=C1C#N)CBr",
"CC1=CC(=CC(=C... | [
0.15760460495948792,
0.15656322240829468,
0.1543717086315155,
0.15261465311050415,
0.15219758450984955,
0.15193288028240204,
0.14993076026439667,
0.14961692690849304,
0.14894066751003265,
0.14879277348518372,
0.1486915647983551,
0.1480240672826767,
0.14760355651378632,
0.14760154485702515,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,359 | test | O=C(O)C1CC(c2cc(Br)ccc2)=NO1 | [M-H]- | null | null | 267.96148 | 20 | null | null | 1 | 1,097 | 0.108724 | O=C(O)C1CC(c2cc(Br)ccc2)=NO1 | 0.108724 | [
"O=C(O)C1CC(c2cc(Br)ccc2)=NO1",
"CN1C=C(C2=C(C1=O)CC(=C2)C(=O)O)Br",
"CC1=C(C=C(C2=C1C(=O)C(=O)N2)OC)Br",
"COC1=C(C2=C(C=C1)C(=O)C=CN2O)Br",
"C1CC(C(=O)C2=C1C=CC=N2)(C(=O)O)Br",
"C1C2=C(C=CC=C2Br)C(=O)CN1C(=O)O",
"C1C(=O)C2=C(C=C(C=C2)Br)C(N1)C(=O)O",
"CC1=C(C=CC2=C1C(NC2=O)C(=O)O)Br",
"CN1C(=O)COC2... | [
0.10872404277324677,
0.08744421601295471,
0.07562373578548431,
0.07432357966899872,
0.07313492149114609,
0.07208305597305298,
0.07099518179893494,
0.07098042219877243,
0.0709211528301239,
0.06863372772932053,
0.06802904605865479,
0.0671292096376419,
0.06672799587249756,
0.06523489952087402... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,360 | test | O=C(O)C1CC(c2cc(Br)ccc2)=NO1 | [M-H]- | null | null | 267.96148 | 20 | null | null | 1 | 1,097 | 0.108138 | O=C(O)C1CC(c2cc(Br)ccc2)=NO1 | 0.108138 | [
"O=C(O)C1CC(c2cc(Br)ccc2)=NO1",
"CN1C=C(C2=C(C1=O)CC(=C2)C(=O)O)Br",
"CC1=C(C=C(C2=C1C(=O)C(=O)N2)OC)Br",
"COC1=C(C2=C(C=C1)C(=O)C=CN2O)Br",
"C1CC(C(=O)C2=C1C=CC=N2)(C(=O)O)Br",
"C1C2=C(C=CC=C2Br)C(=O)CN1C(=O)O",
"C1C(=O)C2=C(C=C(C=C2)Br)C(N1)C(=O)O",
"CN1C(=O)COC2=C1C=C(C=C2)C(=O)Br",
"CC1=C(C=CC2=... | [
0.10813760757446289,
0.08655267208814621,
0.07488571107387543,
0.07352951169013977,
0.07232609391212463,
0.07148683071136475,
0.07041323184967041,
0.07015040516853333,
0.07008727639913559,
0.06808416545391083,
0.06732947379350662,
0.06625086814165115,
0.06549644470214844,
0.064583897590637... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,361 | test | O=C(O)C1CC(c2cc(Br)ccc2)=NO1 | [M-H]- | null | null | 267.96148 | 60 | null | null | 1 | 1,097 | 0.108357 | O=C(O)C1CC(c2cc(Br)ccc2)=NO1 | 0.108357 | [
"O=C(O)C1CC(c2cc(Br)ccc2)=NO1",
"CN1C=C(C2=C(C1=O)CC(=C2)C(=O)O)Br",
"CC1=C(C=C(C2=C1C(=O)C(=O)N2)OC)Br",
"C1CC(C(=O)C2=C1C=CC=N2)(C(=O)O)Br",
"COC1=C(C2=C(C=C1)C(=O)C=CN2O)Br",
"C1C2=C(C=CC=C2Br)C(=O)CN1C(=O)O",
"CN1C(=O)COC2=C1C=C(C=C2)C(=O)Br",
"CC1=C(C=CC2=C1C(NC2=O)C(=O)O)Br",
"C1C(=O)C2=C(C=C(... | [
0.10835697501897812,
0.0877527967095375,
0.07683650404214859,
0.07365844398736954,
0.07340939342975616,
0.07211371511220932,
0.07132568955421448,
0.07125358283519745,
0.07106649875640869,
0.06885437667369843,
0.06866149604320526,
0.06717642396688461,
0.06595828384160995,
0.0649067237973213... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,362 | test | O=C(O)C1CC(c2cc(Br)ccc2)=NO1 | [M-H]- | null | null | 267.96148 | 15 | null | null | 1 | 1,097 | 0.104772 | O=C(O)C1CC(c2cc(Br)ccc2)=NO1 | 0.104772 | [
"O=C(O)C1CC(c2cc(Br)ccc2)=NO1",
"CN1C=C(C2=C(C1=O)CC(=C2)C(=O)O)Br",
"CC1=C(C=C(C2=C1C(=O)C(=O)N2)OC)Br",
"COC1=C(C2=C(C=C1)C(=O)C=CN2O)Br",
"C1C2=C(C=CC=C2Br)C(=O)CN1C(=O)O",
"C1C(=O)C2=C(C=C(C=C2)Br)C(N1)C(=O)O",
"C1CC(C(=O)C2=C1C=CC=N2)(C(=O)O)Br",
"C1C2=C(C=C(C=C2)Br)C(=O)CN1C(=O)O",
"CN1C(=O)CO... | [
0.10477220267057419,
0.0810144692659378,
0.0711032971739769,
0.06968675553798676,
0.06919872760772705,
0.06849242746829987,
0.06750962138175964,
0.06673833727836609,
0.06586895883083344,
0.06440545618534088,
0.0640115737915039,
0.06186569854617119,
0.06070224195718765,
0.06065167114138603,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,363 | test | O=C(O)C1CC(c2cc(Br)ccc2)=NO1 | [M-H]- | null | null | 267.96148 | 20 | null | null | 1 | 1,097 | 0.105456 | O=C(O)C1CC(c2cc(Br)ccc2)=NO1 | 0.105456 | [
"O=C(O)C1CC(c2cc(Br)ccc2)=NO1",
"CN1C=C(C2=C(C1=O)CC(=C2)C(=O)O)Br",
"CC1=C(C=C(C2=C1C(=O)C(=O)N2)OC)Br",
"COC1=C(C2=C(C=C1)C(=O)C=CN2O)Br",
"C1C2=C(C=CC=C2Br)C(=O)CN1C(=O)O",
"C1C(=O)C2=C(C=C(C=C2)Br)C(N1)C(=O)O",
"C1CC(C(=O)C2=C1C=CC=N2)(C(=O)O)Br",
"C1C2=C(C=C(C=C2)Br)C(=O)CN1C(=O)O",
"CN1C(=O)CO... | [
0.10545636713504791,
0.08219334483146667,
0.07292057573795319,
0.07045108824968338,
0.07039643824100494,
0.06987100839614868,
0.06872116774320602,
0.06826531141996384,
0.06712811440229416,
0.0655953660607338,
0.0655389353632927,
0.06347580254077911,
0.06205073371529579,
0.06200942769646644... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,364 | test | O=C(O)CNC(=O)c1ccccc1C(F)(F)F | [M-H]- | null | null | 246.03835 | 20 | null | null | 143 | 628 | 0.07172 | C1=CC2=C(C(=O)C(C2O)C(C(F)(F)F)O)N=C1 | 0.137175 | [
"C1=CC2=C(C(=O)C(C2O)C(C(F)(F)F)O)N=C1",
"CN1C(=C2CCC(=O)C2=C1C(F)(F)F)C(=O)O",
"C1=CC2=C(C(C(C2=O)C(C(F)(F)F)O)O)N=C1",
"C1CC2=C(C(=O)NC(=C2C1)C(F)(F)F)C(=O)O",
"C1CC2=C(C1)NC(=O)C(=C2C(F)(F)F)C(=O)O",
"CC1(CC2=C(C(=O)C1=O)C(=NO2)C(F)(F)F)C",
"C1=CN=CC2=C1C(C(C2=O)C(C(F)(F)F)O)O",
"COC1=CC2=C(C=C1)NC... | [
0.13717462122440338,
0.12733401358127594,
0.12345381826162338,
0.12168432772159576,
0.1209726333618164,
0.12088444083929062,
0.12005884945392609,
0.11884308606386185,
0.1179397851228714,
0.11778777092695236,
0.11744169145822525,
0.11733595281839371,
0.11596962064504623,
0.1153077706694603,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,365 | test | O=C(O)CNC(=O)c1ccccc1C(F)(F)F | [M-H]- | null | null | 246.03835 | 20 | null | null | 137 | 628 | 0.074675 | C1=CC2=C(C(=O)C(C2O)C(C(F)(F)F)O)N=C1 | 0.134014 | [
"C1=CC2=C(C(=O)C(C2O)C(C(F)(F)F)O)N=C1",
"C1CC2=C(C1)NC(=O)C(=C2C(F)(F)F)C(=O)O",
"CN1C(=C2CCC(=O)C2=C1C(F)(F)F)C(=O)O",
"C1CC2=C(C(=O)NC(=C2C1)C(F)(F)F)C(=O)O",
"CC1(CC2=C(C(=O)C1=O)C(=NO2)C(F)(F)F)C",
"C1CC1(C(F)(F)F)N2C=C(C=CC2=O)C(=O)O",
"C1CC1N2C(=CC=C(C2=O)C(=O)O)C(F)(F)F",
"CN1C(=C2C(=C1C(F)(F)... | [
0.13401448726654053,
0.12981261312961578,
0.12966032326221466,
0.1263887882232666,
0.12403960525989532,
0.122306227684021,
0.12214994430541992,
0.12163351476192474,
0.120053730905056,
0.11832968890666962,
0.11792702227830887,
0.11789438873529434,
0.11736862361431122,
0.11699576675891876,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,366 | test | O=C(O)CNC(=O)c1ccccc1C(F)(F)F | [M-H]- | null | null | 246.03835 | 60 | null | null | 89 | 628 | 0.081819 | C1=CC2=C(C(=O)C(C2O)C(C(F)(F)F)O)N=C1 | 0.129127 | [
"C1=CC2=C(C(=O)C(C2O)C(C(F)(F)F)O)N=C1",
"C1CC2=C(C1)NC(=O)C(=C2C(F)(F)F)C(=O)O",
"CN1C(=C2CCC(=O)C2=C1C(F)(F)F)C(=O)O",
"C1CC2=C(C(=O)NC(=C2C1)C(F)(F)F)C(=O)O",
"CC1(CC2=C(C(=O)C1=O)C(=NO2)C(F)(F)F)C",
"CN1C(=C2C(=C1C(F)(F)F)CCC2=O)C(=O)O",
"COC1=CC2=C(C=C1)NC(C2=O)(C(F)(F)F)O",
"CN1C2=C(C=CC(=C2)C(C... | [
0.12912720441818237,
0.11885528266429901,
0.11862950772047043,
0.11815816909074783,
0.11415132135152817,
0.1123821884393692,
0.11153058707714081,
0.1113167554140091,
0.11123853176832199,
0.11043458431959152,
0.10888132452964783,
0.10788856446743011,
0.10770165920257568,
0.10762181878089905... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,367 | test | O=C(O)CNC(=O)c1ccccc1C(F)(F)F | [M-H]- | null | null | 246.03835 | 30 | null | null | 147 | 628 | 0.094256 | C1CC2=C(C1)NC(=O)C(=C2C(F)(F)F)C(=O)O | 0.153183 | [
"C1CC2=C(C1)NC(=O)C(=C2C(F)(F)F)C(=O)O",
"CC1(CC2=C(C(=O)C1=O)C(=NO2)C(F)(F)F)C",
"CN1C(=C2CCC(=O)C2=C1C(F)(F)F)C(=O)O",
"CN1C(=C2C(=C1C(F)(F)F)CCC2=O)C(=O)O",
"C1CC2=C(C(=O)NC(=C2C1)C(F)(F)F)C(=O)O",
"C1CC1(C(F)(F)F)N2C=C(C=CC2=O)C(=O)O",
"C1COC2=C(O1)C=CC(=C2)C(=NO)C(F)(F)F",
"C1=CC2=C(C(=O)C(C2O)C(... | [
0.15318340063095093,
0.14633427560329437,
0.145450159907341,
0.14488962292671204,
0.14434467256069183,
0.14367711544036865,
0.14340589940547943,
0.1421986073255539,
0.1421615332365036,
0.13891509175300598,
0.13855771720409393,
0.1357618272304535,
0.1356537640094757,
0.13558633625507355,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,368 | test | O=C(O)CNC(=O)c1ccccc1C(F)(F)F | [M-H]- | null | null | 246.03835 | 20 | null | null | 137 | 628 | 0.081761 | C1CC2=C(C1)NC(=O)C(=C2C(F)(F)F)C(=O)O | 0.14128 | [
"C1CC2=C(C1)NC(=O)C(=C2C(F)(F)F)C(=O)O",
"CN1C(=C2CCC(=O)C2=C1C(F)(F)F)C(=O)O",
"C1CC2=C(C(=O)NC(=C2C1)C(F)(F)F)C(=O)O",
"C1CC1(C(F)(F)F)N2C=C(C=CC2=O)C(=O)O",
"CN1C(=C2C(=C1C(F)(F)F)CCC2=O)C(=O)O",
"CC1(CC2=C(C(=O)C1=O)C(=NO2)C(F)(F)F)C",
"C1=CC2=C(C(=O)C(C2O)C(C(F)(F)F)O)N=C1",
"C1CC1N2C(=CC=C(C2=O)... | [
0.1412801593542099,
0.13145510852336884,
0.13105696439743042,
0.13064008951187134,
0.12942905724048615,
0.12881594896316528,
0.12717624008655548,
0.12713554501533508,
0.1250932216644287,
0.12380269914865494,
0.12346607446670532,
0.1218077540397644,
0.11988512426614761,
0.11967214196920395,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,369 | test | O=C(O)CNC(=O)c1ccccc1C(F)(F)F | [M-H]- | null | null | 246.03835 | 60 | null | null | 90 | 628 | 0.080886 | C1=CC2=C(C(=O)C(C2O)C(C(F)(F)F)O)N=C1 | 0.129322 | [
"C1=CC2=C(C(=O)C(C2O)C(C(F)(F)F)O)N=C1",
"CN1C(=C2CCC(=O)C2=C1C(F)(F)F)C(=O)O",
"C1CC2=C(C1)NC(=O)C(=C2C(F)(F)F)C(=O)O",
"C1CC2=C(C(=O)NC(=C2C1)C(F)(F)F)C(=O)O",
"CC1(CC2=C(C(=O)C1=O)C(=NO2)C(F)(F)F)C",
"CN1C(=C2C(=C1C(F)(F)F)CCC2=O)C(=O)O",
"COC1=CC2=C(C=C1)NC(C2=O)(C(F)(F)F)O",
"CN1C2=C(C=CC(=C2)C(C... | [
0.12932227551937103,
0.11866714060306549,
0.11852218210697174,
0.1180921271443367,
0.11401715874671936,
0.11202320456504822,
0.11163461208343506,
0.11122770607471466,
0.11111559718847275,
0.11094185709953308,
0.1092216819524765,
0.10790719091892242,
0.10759799182415009,
0.10751161724328995... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,370 | test | O=C(O)CNC(=O)c1ccccc1C(F)(F)F | [M-H]- | null | null | 246.03835 | 30 | null | null | 146 | 628 | 0.094435 | C1CC2=C(C1)NC(=O)C(=C2C(F)(F)F)C(=O)O | 0.152947 | [
"C1CC2=C(C1)NC(=O)C(=C2C(F)(F)F)C(=O)O",
"CC1(CC2=C(C(=O)C1=O)C(=NO2)C(F)(F)F)C",
"CN1C(=C2CCC(=O)C2=C1C(F)(F)F)C(=O)O",
"CN1C(=C2C(=C1C(F)(F)F)CCC2=O)C(=O)O",
"C1CC2=C(C(=O)NC(=C2C1)C(F)(F)F)C(=O)O",
"C1CC1(C(F)(F)F)N2C=C(C=CC2=O)C(=O)O",
"C1COC2=C(O1)C=CC(=C2)C(=NO)C(F)(F)F",
"C1=CC2=C(C(=O)C(C2O)C(... | [
0.1529465913772583,
0.1460244059562683,
0.1450989842414856,
0.14465078711509705,
0.14406995475292206,
0.1433248519897461,
0.14306528866291046,
0.14185738563537598,
0.14184483885765076,
0.1386052370071411,
0.13822615146636963,
0.1355196237564087,
0.13535547256469727,
0.13531146943569183,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,371 | test | O=C(O)CNC(=O)c1ccccc1C(F)(F)F | [M-H]- | null | null | 246.03835 | 20 | null | null | 138 | 628 | 0.081352 | C1CC2=C(C1)NC(=O)C(=C2C(F)(F)F)C(=O)O | 0.141407 | [
"C1CC2=C(C1)NC(=O)C(=C2C(F)(F)F)C(=O)O",
"CN1C(=C2CCC(=O)C2=C1C(F)(F)F)C(=O)O",
"C1CC2=C(C(=O)NC(=C2C1)C(F)(F)F)C(=O)O",
"C1CC1(C(F)(F)F)N2C=C(C=CC2=O)C(=O)O",
"CN1C(=C2C(=C1C(F)(F)F)CCC2=O)C(=O)O",
"CC1(CC2=C(C(=O)C1=O)C(=NO2)C(F)(F)F)C",
"C1CC1N2C(=CC=C(C2=O)C(=O)O)C(F)(F)F",
"C1=CC2=C(C(=O)C(C2O)C(... | [
0.14140716195106506,
0.13169850409030914,
0.13122250139713287,
0.13092131912708282,
0.12950333952903748,
0.12905728816986084,
0.12731605768203735,
0.12722952663898468,
0.12528139352798462,
0.12396179139614105,
0.12355363368988037,
0.12201162427663803,
0.11994791030883789,
0.119825787842273... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,372 | test | C[C@H](NC(=O)c1c(F)c(F)c(F)cc1)C(=O)O | [M-H]- | null | null | 246.03835 | 20 | null | null | 203 | 628 | 0.099527 | CN1C(=C2C(=C1C(F)(F)F)CCC2=O)C(=O)O | 0.144259 | [
"CN1C(=C2C(=C1C(F)(F)F)CCC2=O)C(=O)O",
"C1CC2=C(C1)NC(=O)C(=C2C(F)(F)F)C(=O)O",
"CC1(CC2=C(C(=O)C1=O)C(=NO2)C(F)(F)F)C",
"C1CC2=C(C(=O)NC(=C2C1)C(F)(F)F)C(=O)O",
"C1COC2=C(O1)C=CC(=C2)C(=NO)C(F)(F)F",
"C1CC1N2C(=CC=C(C2=O)C(=O)O)C(F)(F)F",
"C1C(=O)NC(O1)C2=CC=CC=C2OC(F)(F)F",
"CN1C2=C(C=CC(=C2)C(C(F)(... | [
0.14425931870937347,
0.1438882201910019,
0.1429843008518219,
0.13822774589061737,
0.1377730518579483,
0.1372614949941635,
0.13602781295776367,
0.13548624515533447,
0.13525007665157318,
0.13439196348190308,
0.1339132934808731,
0.1323617696762085,
0.13233254849910736,
0.13205038011074066,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,373 | test | C[C@H](NC(=O)c1c(F)c(F)c(F)cc1)C(=O)O | [M-H]- | null | null | 246.03835 | 20 | null | null | 166 | 628 | 0.089274 | C1CC2=C(C1)NC(=O)C(=C2C(F)(F)F)C(=O)O | 0.146928 | [
"C1CC2=C(C1)NC(=O)C(=C2C(F)(F)F)C(=O)O",
"C1CC2=C(C(=O)NC(=C2C1)C(F)(F)F)C(=O)O",
"CN1C(=C2C(=C1C(F)(F)F)CCC2=O)C(=O)O",
"C1CC1N2C(=CC=C(C2=O)C(=O)O)C(F)(F)F",
"C1C2=CC(=C(C=C2CN1C(=O)C(F)(F)F)O)O",
"CC1(CC2=C(C(=O)C1=O)C(=NO2)C(F)(F)F)C",
"C1C(=NO)C2=CC=CC=C2OC1(C(F)(F)F)O",
"C1COC2=C(O1)C=CC(=C2)C(=... | [
0.1469283103942871,
0.13919976353645325,
0.13917197287082672,
0.13526521623134613,
0.1347891241312027,
0.13470205664634705,
0.13427630066871643,
0.13417287170886993,
0.13096657395362854,
0.13025382161140442,
0.1297895610332489,
0.12957273423671722,
0.12888190150260925,
0.12832409143447876,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,374 | test | C[C@H](NC(=O)c1c(F)c(F)c(F)cc1)C(=O)O | [M-H]- | null | null | 246.03835 | 15 | null | null | 134 | 628 | 0.073689 | C1=CC2=C(C(=O)C(C2O)C(C(F)(F)F)O)N=C1 | 0.127993 | [
"C1=CC2=C(C(=O)C(C2O)C(C(F)(F)F)O)N=C1",
"C1CC2=C(C1)NC(=O)C(=C2C(F)(F)F)C(=O)O",
"C1CC2=C(C(=O)NC(=C2C1)C(F)(F)F)C(=O)O",
"CN1C(=C2CCC(=O)C2=C1C(F)(F)F)C(=O)O",
"C1CC1N2C(=CC=C(C2=O)C(=O)O)C(F)(F)F",
"CN1C(=C2C(=C1C(F)(F)F)CCC2=O)C(=O)O",
"C1CC1(C(F)(F)F)N2C=C(C=CC2=O)C(=O)O",
"CC1(CC2=C(C(=O)C1=O)C(... | [
0.12799328565597534,
0.12680992484092712,
0.12305457144975662,
0.12277965992689133,
0.11807048320770264,
0.11747269332408905,
0.11721902340650558,
0.11674483865499496,
0.1149279922246933,
0.11397288739681244,
0.11345966160297394,
0.11245611310005188,
0.11242695152759552,
0.1117383167147636... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,375 | test | C[C@H](NC(=O)c1c(F)c(F)c(F)cc1)C(=O)O | [M-H]- | null | null | 246.03835 | 60 | null | null | 195 | 628 | 0.097548 | C1CC2=C(C1)NC(=O)C(=C2C(F)(F)F)C(=O)O | 0.142283 | [
"C1CC2=C(C1)NC(=O)C(=C2C(F)(F)F)C(=O)O",
"CN1C(=C2C(=C1C(F)(F)F)CCC2=O)C(=O)O",
"CN(CC#C)C(=O)C(=O)OCC#CC(F)(F)F",
"C1CC2=C(C(=O)NC(=C2C1)C(F)(F)F)C(=O)O",
"C1C(=O)NC(O1)C2=CC=CC=C2OC(F)(F)F",
"CC1(CC2=C(C(=O)C1=O)C(=NO2)C(F)(F)F)C",
"C1COC2=C(O1)C=CC(=C2)C(=NO)C(F)(F)F",
"C1C2=CC(=C(C=C2CN1C(=O)C(F)(... | [
0.14228269457817078,
0.13921768963336945,
0.1345357447862625,
0.13441015779972076,
0.13360744714736938,
0.13353706896305084,
0.13297758996486664,
0.13250331580638885,
0.13194698095321655,
0.13156774640083313,
0.13060380518436432,
0.12841959297657013,
0.1280558556318283,
0.12788993120193481... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,376 | test | C[C@H](NC(=O)c1c(F)c(F)c(F)cc1)C(=O)O | [M-H]- | null | null | 246.03835 | 30 | null | null | 144 | 628 | 0.085616 | C1CC2=C(C1)NC(=O)C(=C2C(F)(F)F)C(=O)O | 0.139145 | [
"C1CC2=C(C1)NC(=O)C(=C2C(F)(F)F)C(=O)O",
"C1CC2=C(C(=O)NC(=C2C1)C(F)(F)F)C(=O)O",
"C1C(=NO)C2=CC=CC=C2OC1(C(F)(F)F)O",
"CN1C(=C2C(=C1C(F)(F)F)CCC2=O)C(=O)O",
"C1C2=CC(=C(C=C2CN1C(=O)C(F)(F)F)O)O",
"C1CC1N2C(=CC=C(C2=O)C(=O)O)C(F)(F)F",
"C1=CC2=C(C(=O)C(C2O)C(C(F)(F)F)O)N=C1",
"C1COC2=C(O1)C=CC(=C2)C(=... | [
0.1391448974609375,
0.13462388515472412,
0.12963411211967468,
0.12906309962272644,
0.12890172004699707,
0.1286097764968872,
0.12778960168361664,
0.1246505156159401,
0.12353373318910599,
0.12308754771947861,
0.12280809879302979,
0.12238924950361252,
0.12230761349201202,
0.12218376249074936,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,377 | test | C[C@H](NC(=O)c1c(F)c(F)c(F)cc1)C(=O)O | [M-H]- | null | null | 246.03835 | 20 | null | null | 157 | 628 | 0.080865 | C1CC2=C(C1)NC(=O)C(=C2C(F)(F)F)C(=O)O | 0.141199 | [
"C1CC2=C(C1)NC(=O)C(=C2C(F)(F)F)C(=O)O",
"C1=CC2=C(C(=O)C(C2O)C(C(F)(F)F)O)N=C1",
"C1CC2=C(C(=O)NC(=C2C1)C(F)(F)F)C(=O)O",
"CN1C(=C2CCC(=O)C2=C1C(F)(F)F)C(=O)O",
"C1CC1N2C(=CC=C(C2=O)C(=O)O)C(F)(F)F",
"CN1C(=C2C(=C1C(F)(F)F)CCC2=O)C(=O)O",
"CC1(CC2=C(C(=O)C1=O)C(=NO2)C(F)(F)F)C",
"C1CC1(C(F)(F)F)N2C=C... | [
0.14119859039783478,
0.13873954117298126,
0.1378725916147232,
0.13345235586166382,
0.13311007618904114,
0.13243988156318665,
0.13132885098457336,
0.1302730143070221,
0.13000532984733582,
0.12942282855510712,
0.12923039495944977,
0.1269085556268692,
0.12665697932243347,
0.1255544126033783,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,378 | test | C[C@H](NC(=O)c1c(F)c(F)c(F)cc1)C(=O)O | [M-H]- | null | null | 246.03835 | 60 | null | null | 193 | 628 | 0.097576 | C1CC2=C(C1)NC(=O)C(=C2C(F)(F)F)C(=O)O | 0.142575 | [
"C1CC2=C(C1)NC(=O)C(=C2C(F)(F)F)C(=O)O",
"CN1C(=C2C(=C1C(F)(F)F)CCC2=O)C(=O)O",
"C1CC2=C(C(=O)NC(=C2C1)C(F)(F)F)C(=O)O",
"CN(CC#C)C(=O)C(=O)OCC#CC(F)(F)F",
"CC1(CC2=C(C(=O)C1=O)C(=NO2)C(F)(F)F)C",
"C1C(=O)NC(O1)C2=CC=CC=C2OC(F)(F)F",
"C1COC2=C(O1)C=CC(=C2)C(=NO)C(F)(F)F",
"C1C2=CC(=C(C=C2CN1C(=O)C(F)(... | [
0.14257507026195526,
0.13946740329265594,
0.13480323553085327,
0.1343286633491516,
0.13386808335781097,
0.1338193416595459,
0.13324332237243652,
0.13278822600841522,
0.1322956532239914,
0.13188055157661438,
0.13080920279026031,
0.12868398427963257,
0.12831392884254456,
0.12814976274967194,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,379 | test | C[C@H](NC(=O)c1c(F)c(F)c(F)cc1)C(=O)O | [M-H]- | null | null | 246.03835 | 20 | null | null | 157 | 628 | 0.080841 | C1CC2=C(C1)NC(=O)C(=C2C(F)(F)F)C(=O)O | 0.141154 | [
"C1CC2=C(C1)NC(=O)C(=C2C(F)(F)F)C(=O)O",
"C1=CC2=C(C(=O)C(C2O)C(C(F)(F)F)O)N=C1",
"C1CC2=C(C(=O)NC(=C2C1)C(F)(F)F)C(=O)O",
"CN1C(=C2CCC(=O)C2=C1C(F)(F)F)C(=O)O",
"C1CC1N2C(=CC=C(C2=O)C(=O)O)C(F)(F)F",
"CN1C(=C2C(=C1C(F)(F)F)CCC2=O)C(=O)O",
"CC1(CC2=C(C(=O)C1=O)C(=NO2)C(F)(F)F)C",
"C1CC1(C(F)(F)F)N2C=C... | [
0.14115449786186218,
0.13881157338619232,
0.1378719061613083,
0.13346831500530243,
0.1330919861793518,
0.13239112496376038,
0.13130410015583038,
0.1302514672279358,
0.1299620121717453,
0.1294011026620865,
0.12918059527873993,
0.12694412469863892,
0.12666842341423035,
0.12555977702140808,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,380 | test | CC(=O)Nc1cc(C(=O)O)cc(C(F)(F)F)c1 | [M-H]- | null | null | 246.03835 | 20 | null | null | 189 | 628 | 0.059789 | C1=CC2=C(C(=O)C(C2O)C(C(F)(F)F)O)N=C1 | 0.129922 | [
"C1=CC2=C(C(=O)C(C2O)C(C(F)(F)F)O)N=C1",
"CN1C(=C2CCC(=O)C2=C1C(F)(F)F)C(=O)O",
"CC1(CC2=C(C(=O)C1=O)C(=NO2)C(F)(F)F)C",
"C1=CC2=C(C(C(C2=O)C(C(F)(F)F)O)O)N=C1",
"C1C(CO1)OC2=C(C=C(C=N2)C=O)C(F)(F)F",
"C1CC1C2=CC(=CC(=O)N2C(F)(F)F)C(=O)O",
"CN1C2=C(C=CC(=C2)C(C(F)(F)F)O)OC1=O",
"C1C(=O)NC2=C(O1)C=CC(=... | [
0.1299218088388443,
0.12449123710393906,
0.12049931287765503,
0.1202733963727951,
0.11659451574087143,
0.11624860763549805,
0.11549142748117447,
0.11495128273963928,
0.11229462176561356,
0.11096964031457901,
0.11067599058151245,
0.11015021055936813,
0.11014503240585327,
0.11013877391815186... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,381 | test | CC(=O)Nc1cc(C(=O)O)cc(C(F)(F)F)c1 | [M-H]- | null | null | 246.03835 | 20 | null | null | 197 | 628 | 0.051307 | CN1C(=C2CCC(=O)C2=C1C(F)(F)F)C(=O)O | 0.129427 | [
"CN1C(=C2CCC(=O)C2=C1C(F)(F)F)C(=O)O",
"C1CC2=C(C1)NC(=O)C(=C2C(F)(F)F)C(=O)O",
"C1=CC2=C(C(=O)C(C2O)C(C(F)(F)F)O)N=C1",
"C1CC1(C(F)(F)F)N2C=C(C=CC2=O)C(=O)O",
"CC1(CC2=C(C(=O)C1=O)C(=NO2)C(F)(F)F)C",
"C1CC2=C(C(=O)NC(=C2C1)C(F)(F)F)C(=O)O",
"C1CC1N2C(=CC=C(C2=O)C(=O)O)C(F)(F)F",
"CN1C(=C2C(=C1C(F)(F)... | [
0.12942704558372498,
0.12748268246650696,
0.1260835975408554,
0.12411227822303772,
0.12242653965950012,
0.11996392160654068,
0.11867666989564896,
0.11831243336200714,
0.11789336800575256,
0.11655166000127792,
0.11625143885612488,
0.11584296822547913,
0.11581801623106003,
0.1156378537416458... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,382 | test | CC(=O)Nc1cc(C(=O)O)cc(C(F)(F)F)c1 | [M-H]- | null | null | 246.03835 | 60 | null | null | 183 | 628 | 0.071029 | C1CC2=C(C1)NC(=O)C(=C2C(F)(F)F)C(=O)O | 0.139824 | [
"C1CC2=C(C1)NC(=O)C(=C2C(F)(F)F)C(=O)O",
"CN1C(=C2CCC(=O)C2=C1C(F)(F)F)C(=O)O",
"C1=CC2=C(C(=O)C(C2O)C(C(F)(F)F)O)N=C1",
"CC1(CC2=C(C(=O)C1=O)C(=NO2)C(F)(F)F)C",
"CN1C(=C2C(=C1C(F)(F)F)CCC2=O)C(=O)O",
"C1CC2=C(C(=O)NC(=C2C1)C(F)(F)F)C(=O)O",
"C1CC1(C(F)(F)F)N2C=C(C=CC2=O)C(=O)O",
"C1CC1N2C(=CC=C(C2=O)... | [
0.1398238092660904,
0.13832351565361023,
0.1373019814491272,
0.13696102797985077,
0.13303393125534058,
0.1327410191297531,
0.13215455412864685,
0.13053280115127563,
0.12788227200508118,
0.12766540050506592,
0.12759444117546082,
0.12637118995189667,
0.12530121207237244,
0.12497876584529877,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,383 | test | CC(=O)Nc1cc(C(=O)O)cc(C(F)(F)F)c1 | [M-H]- | null | null | 246.03835 | 30 | null | null | 195 | 628 | 0.055499 | C1CC2=C(C1)NC(=O)C(=C2C(F)(F)F)C(=O)O | 0.136006 | [
"C1CC2=C(C1)NC(=O)C(=C2C(F)(F)F)C(=O)O",
"C1CC1(C(F)(F)F)N2C=C(C=CC2=O)C(=O)O",
"CN1C(=C2CCC(=O)C2=C1C(F)(F)F)C(=O)O",
"CC1(CC2=C(C(=O)C1=O)C(=NO2)C(F)(F)F)C",
"CN1C(=C2C(=C1C(F)(F)F)CCC2=O)C(=O)O",
"C1COC2=C(O1)C=CC(=C2)C(=NO)C(F)(F)F",
"C1CC2=C(C(=O)NC(=C2C1)C(F)(F)F)C(=O)O",
"C1CC1N2C(=CC=C(C2=O)C(... | [
0.13600610196590424,
0.12864860892295837,
0.12816642224788666,
0.12484285235404968,
0.12413719296455383,
0.12314323335886002,
0.12241814285516739,
0.1209944635629654,
0.12025530636310577,
0.11846619844436646,
0.1181875467300415,
0.11786825954914093,
0.11558319628238678,
0.11549597978591919... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,384 | test | CC(=O)Nc1cc(C(=O)O)cc(C(F)(F)F)c1 | [M-H]- | null | null | 246.03835 | 20 | null | null | 195 | 628 | 0.043223 | C1CC2=C(C1)NC(=O)C(=C2C(F)(F)F)C(=O)O | 0.124101 | [
"C1CC2=C(C1)NC(=O)C(=C2C(F)(F)F)C(=O)O",
"CN1C(=C2CCC(=O)C2=C1C(F)(F)F)C(=O)O",
"C1CC1(C(F)(F)F)N2C=C(C=CC2=O)C(=O)O",
"CC1(CC2=C(C(=O)C1=O)C(=NO2)C(F)(F)F)C",
"C1CC2=C(C(=O)NC(=C2C1)C(F)(F)F)C(=O)O",
"C1=CC2=C(C(=O)C(C2O)C(C(F)(F)F)O)N=C1",
"CN1C(=C2C(=C1C(F)(F)F)CCC2=O)C(=O)O",
"C1CC1N2C(=CC=C(C2=O)... | [
0.12410114705562592,
0.12143309414386749,
0.11971855908632278,
0.11383594572544098,
0.1127912625670433,
0.11273159831762314,
0.11171245574951172,
0.1111612468957901,
0.11058388650417328,
0.11030358076095581,
0.10976613312959671,
0.10895992815494537,
0.10707312077283859,
0.10699867457151413... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,385 | test | CC(=O)Nc1cc(C(=O)O)cc(C(F)(F)F)c1 | [M-H]- | null | null | 246.03835 | 60 | null | null | 183 | 628 | 0.069559 | C1CC2=C(C1)NC(=O)C(=C2C(F)(F)F)C(=O)O | 0.138311 | [
"C1CC2=C(C1)NC(=O)C(=C2C(F)(F)F)C(=O)O",
"CN1C(=C2CCC(=O)C2=C1C(F)(F)F)C(=O)O",
"C1=CC2=C(C(=O)C(C2O)C(C(F)(F)F)O)N=C1",
"CC1(CC2=C(C(=O)C1=O)C(=NO2)C(F)(F)F)C",
"CN1C(=C2C(=C1C(F)(F)F)CCC2=O)C(=O)O",
"C1CC2=C(C(=O)NC(=C2C1)C(F)(F)F)C(=O)O",
"C1CC1(C(F)(F)F)N2C=C(C=CC2=O)C(=O)O",
"C1CC1N2C(=CC=C(C2=O)... | [
0.13831067085266113,
0.1368410289287567,
0.1356588900089264,
0.1350994110107422,
0.13124653697013855,
0.13110022246837616,
0.13067033886909485,
0.12877696752548218,
0.12602487206459045,
0.1257541924715042,
0.1256437748670578,
0.12447640299797058,
0.1236644834280014,
0.12345143407583237,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,386 | test | CC(=O)Nc1cc(C(=O)O)cc(C(F)(F)F)c1 | [M-H]- | null | null | 246.03835 | 30 | null | null | 194 | 628 | 0.053487 | C1CC2=C(C1)NC(=O)C(=C2C(F)(F)F)C(=O)O | 0.135252 | [
"C1CC2=C(C1)NC(=O)C(=C2C(F)(F)F)C(=O)O",
"C1CC1(C(F)(F)F)N2C=C(C=CC2=O)C(=O)O",
"CN1C(=C2CCC(=O)C2=C1C(F)(F)F)C(=O)O",
"CC1(CC2=C(C(=O)C1=O)C(=NO2)C(F)(F)F)C",
"CN1C(=C2C(=C1C(F)(F)F)CCC2=O)C(=O)O",
"C1COC2=C(O1)C=CC(=C2)C(=NO)C(F)(F)F",
"C1CC2=C(C(=O)NC(=C2C1)C(F)(F)F)C(=O)O",
"C1CC1N2C(=CC=C(C2=O)C(... | [
0.13525189459323883,
0.12827889621257782,
0.12762601673603058,
0.1241820901632309,
0.12302882969379425,
0.12221746891736984,
0.1216563731431961,
0.1201525405049324,
0.11943001300096512,
0.11775369942188263,
0.11757609248161316,
0.11651604622602463,
0.11500513553619385,
0.11449994891881943,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,387 | test | CC(=O)Nc1cc(C(=O)O)cc(C(F)(F)F)c1 | [M-H]- | null | null | 246.03835 | 20 | null | null | 195 | 628 | 0.04281 | C1CC2=C(C1)NC(=O)C(=C2C(F)(F)F)C(=O)O | 0.123497 | [
"C1CC2=C(C1)NC(=O)C(=C2C(F)(F)F)C(=O)O",
"CN1C(=C2CCC(=O)C2=C1C(F)(F)F)C(=O)O",
"C1CC1(C(F)(F)F)N2C=C(C=CC2=O)C(=O)O",
"CC1(CC2=C(C(=O)C1=O)C(=NO2)C(F)(F)F)C",
"C1CC2=C(C(=O)NC(=C2C1)C(F)(F)F)C(=O)O",
"C1=CC2=C(C(=O)C(C2O)C(C(F)(F)F)O)N=C1",
"CN1C(=C2C(=C1C(F)(F)F)CCC2=O)C(=O)O",
"C1CC1N2C(=CC=C(C2=O)... | [
0.12349731475114822,
0.12020018696784973,
0.11885027587413788,
0.11265720427036285,
0.11175889521837234,
0.11101691424846649,
0.11087016761302948,
0.11010177433490753,
0.10966546833515167,
0.10909769684076309,
0.10870681703090668,
0.10797905921936035,
0.10627962648868561,
0.105838418006896... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,388 | test | CC(=O)Nc1cc(C(=O)O)cc(C(F)(F)F)c1 | [M+FA]- | null | null | 292.04383 | 20 | null | null | 190 | 628 | 0.05143 | C1CC2=C(C1)NC(=O)C(=C2C(F)(F)F)C(=O)O | 0.127705 | [
"C1CC2=C(C1)NC(=O)C(=C2C(F)(F)F)C(=O)O",
"CN1C(=C2CCC(=O)C2=C1C(F)(F)F)C(=O)O",
"C1CC1(C(F)(F)F)N2C=C(C=CC2=O)C(=O)O",
"C1=CC2=C(C(=O)C(C2O)C(C(F)(F)F)O)N=C1",
"C1CC2=C(C(=O)NC(=C2C1)C(F)(F)F)C(=O)O",
"CC1(CC2=C(C(=O)C1=O)C(=NO2)C(F)(F)F)C",
"CN1C(=C2C(=C1C(F)(F)F)CCC2=O)C(=O)O",
"C1CC1N2C(=CC=C(C2=O)... | [
0.12770462036132812,
0.12359071522951126,
0.12085932493209839,
0.11805395781993866,
0.11773955821990967,
0.11740800738334656,
0.11590979248285294,
0.11486517637968063,
0.11158933490514755,
0.11101335287094116,
0.11099938303232193,
0.11059895157814026,
0.10990351438522339,
0.109864108264446... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,389 | test | CC(=O)Nc1cc(C(=O)O)cc(C(F)(F)F)c1 | [M+FA]- | null | null | 292.04383 | 20 | null | null | 174 | 628 | 0.043225 | C1CC2=C(C1)NC(=O)C(=C2C(F)(F)F)C(=O)O | 0.115802 | [
"C1CC2=C(C1)NC(=O)C(=C2C(F)(F)F)C(=O)O",
"CN1C(=C2CCC(=O)C2=C1C(F)(F)F)C(=O)O",
"C1CC2=C(C(=O)NC(=C2C1)C(F)(F)F)C(=O)O",
"C1CC1(C(F)(F)F)N2C=C(C=CC2=O)C(=O)O",
"C1=CC2=C(C(=O)C(C2O)C(C(F)(F)F)O)N=C1",
"C1CC1N2C(=CC=C(C2=O)C(=O)O)C(F)(F)F",
"CN1C(=C2C(=C1C(F)(F)F)CCC2=O)C(=O)O",
"C1C(=NO)C2=CC=CC=C2OC1... | [
0.11580190062522888,
0.10848600417375565,
0.10694151371717453,
0.10679029673337936,
0.10594184696674347,
0.10131723433732986,
0.10065916180610657,
0.09959539026021957,
0.0986599400639534,
0.09795794636011124,
0.09750024974346161,
0.09577544033527374,
0.0951894074678421,
0.09501668810844421... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,390 | test | CC(=O)Nc1cc(C(=O)O)cc(C(F)(F)F)c1 | [M+FA]- | null | null | 292.04383 | 60 | null | null | 29 | 628 | -0.019243 | C1=CC=C(C=C1)CC(=O)ONC(=O)C(F)(F)F | 0.000408 | [
"C1=CC=C(C=C1)CC(=O)ONC(=O)C(F)(F)F",
"C1=CC=C(C=C1)CC(=O)NOC(=O)C(F)(F)F",
"C1=CC=C(C=C1)C(=O)NOC(=O)CC(F)(F)F",
"CCOC(=O)CC(=O)C1=CC(=C(N=C1F)F)F",
"CC(=O)ONC(=O)C1=CC(=CC=C1)C(F)(F)F",
"C1C(=O)N1.C1=CC(=CC(=C1)C(F)(F)F)C(=O)O",
"CCOC(=O)C(=O)NC1=CC(=C(C=C1F)F)F",
"CN(CC#C)C(=O)C(=O)OCC#CC(F)(F)F",
... | [
0.0004078345373272896,
-0.00005856109783053398,
-0.004054201766848564,
-0.009756353683769703,
-0.01059219054877758,
-0.010633341036736965,
-0.011788694187998772,
-0.013750540092587471,
-0.013751516118645668,
-0.014361172914505005,
-0.01470503956079483,
-0.014955610036849976,
-0.0150483818724... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,391 | test | CC(=O)Nc1cc(C(=O)O)cc(C(F)(F)F)c1 | [M+FA]- | null | null | 292.04383 | 15 | null | null | 29 | 628 | -0.019243 | C1=CC=C(C=C1)CC(=O)ONC(=O)C(F)(F)F | 0.000408 | [
"C1=CC=C(C=C1)CC(=O)ONC(=O)C(F)(F)F",
"C1=CC=C(C=C1)CC(=O)NOC(=O)C(F)(F)F",
"C1=CC=C(C=C1)C(=O)NOC(=O)CC(F)(F)F",
"CCOC(=O)CC(=O)C1=CC(=C(N=C1F)F)F",
"CC(=O)ONC(=O)C1=CC(=CC=C1)C(F)(F)F",
"C1C(=O)N1.C1=CC(=CC(=C1)C(F)(F)F)C(=O)O",
"CCOC(=O)C(=O)NC1=CC(=C(C=C1F)F)F",
"CN(CC#C)C(=O)C(=O)OCC#CC(F)(F)F",
... | [
0.0004078345373272896,
-0.00005856109783053398,
-0.004054201766848564,
-0.009756353683769703,
-0.01059219054877758,
-0.010633341036736965,
-0.011788694187998772,
-0.013750540092587471,
-0.013751516118645668,
-0.014361172914505005,
-0.01470503956079483,
-0.014955610036849976,
-0.0150483818724... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,392 | test | CC(=O)Nc1cc(C(=O)O)cc(C(F)(F)F)c1 | [M+FA]- | null | null | 292.04383 | 20 | null | null | 170 | 628 | 0.032253 | C1CC2=C(C1)NC(=O)C(=C2C(F)(F)F)C(=O)O | 0.102241 | [
"C1CC2=C(C1)NC(=O)C(=C2C(F)(F)F)C(=O)O",
"CN1C(=C2CCC(=O)C2=C1C(F)(F)F)C(=O)O",
"C1=CC2=C(C(=O)C(C2O)C(C(F)(F)F)O)N=C1",
"C1CC2=C(C(=O)NC(=C2C1)C(F)(F)F)C(=O)O",
"C1CC1(C(F)(F)F)N2C=C(C=CC2=O)C(=O)O",
"C1CC1N2C(=CC=C(C2=O)C(=O)O)C(F)(F)F",
"COC1=CC2=C(C=C1)NC(C2=O)(C(F)(F)F)O",
"C1C(=NO)C2=CC=CC=C2OC1... | [
0.10224100202322006,
0.09732106328010559,
0.09723518043756485,
0.09521876275539398,
0.09436759352684021,
0.08873718976974487,
0.08826477825641632,
0.08770477771759033,
0.08620128035545349,
0.08541309088468552,
0.0849744975566864,
0.08493220806121826,
0.08395029604434967,
0.0838418081402778... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,393 | test | O=C(O)CNC(=O)c1ccccc1C(F)(F)F | [M+H]+ | null | null | 248.0529 | 20 | null | null | 141 | 628 | 0.103809 | C1CC2=C(C1)NC(=O)C(=C2C(F)(F)F)C(=O)O | 0.158646 | [
"C1CC2=C(C1)NC(=O)C(=C2C(F)(F)F)C(=O)O",
"CC1(CC2=C(C(=O)C1=O)C(=NO2)C(F)(F)F)C",
"CN1C(=C2C(=C1C(F)(F)F)CCC2=O)C(=O)O",
"C1CC2=C(C(=O)NC(=C2C1)C(F)(F)F)C(=O)O",
"CN1C(=C2CCC(=O)C2=C1C(F)(F)F)C(=O)O",
"C1CC1N2C(=CC=C(C2=O)C(=O)O)C(F)(F)F",
"C1=CC2=C(C(=O)C(C2O)C(C(F)(F)F)O)N=C1",
"C1COC2=C(O1)C=CC(=C2... | [
0.15864603221416473,
0.15298588573932648,
0.15187261998653412,
0.1513184905052185,
0.14983394742012024,
0.14929354190826416,
0.14888924360275269,
0.14807064831256866,
0.14770695567131042,
0.1452023833990097,
0.1444321870803833,
0.14429649710655212,
0.14279510080814362,
0.14268013834953308,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,394 | test | O=C(O)CNC(=O)c1ccccc1C(F)(F)F | [M+H]+ | null | null | 248.0529 | 20 | null | null | 134 | 628 | 0.096383 | C1CC2=C(C1)NC(=O)C(=C2C(F)(F)F)C(=O)O | 0.151858 | [
"C1CC2=C(C1)NC(=O)C(=C2C(F)(F)F)C(=O)O",
"C1CC2=C(C(=O)NC(=C2C1)C(F)(F)F)C(=O)O",
"CN1C(=C2C(=C1C(F)(F)F)CCC2=O)C(=O)O",
"CC1(CC2=C(C(=O)C1=O)C(=NO2)C(F)(F)F)C",
"CN1C(=C2CCC(=O)C2=C1C(F)(F)F)C(=O)O",
"C1CC1N2C(=CC=C(C2=O)C(=O)O)C(F)(F)F",
"C1CC1(C(F)(F)F)N2C=C(C=CC2=O)C(=O)O",
"C1=CC2=C(C(=O)C(C2O)C(... | [
0.15185761451721191,
0.14346671104431152,
0.14142654836177826,
0.14031988382339478,
0.13947337865829468,
0.13884739577770233,
0.13870999217033386,
0.138391375541687,
0.13692672550678253,
0.13560886681079865,
0.13514727354049683,
0.13231734931468964,
0.13220620155334473,
0.13188761472702026... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,395 | test | O=C(O)CNC(=O)c1ccccc1C(F)(F)F | [M+H]+ | null | null | 248.0529 | 60 | null | null | 110 | 628 | 0.108157 | C1CC2=C(C1)NC(=O)C(=C2C(F)(F)F)C(=O)O | 0.154607 | [
"C1CC2=C(C1)NC(=O)C(=C2C(F)(F)F)C(=O)O",
"CN1C(=C2C(=C1C(F)(F)F)CCC2=O)C(=O)O",
"C1CC2=C(C(=O)NC(=C2C1)C(F)(F)F)C(=O)O",
"C1COC2=C(O1)C=CC(=C2)C(=NO)C(F)(F)F",
"CC1(CC2=C(C(=O)C1=O)C(=NO2)C(F)(F)F)C",
"C1CC1N2C(=CC=C(C2=O)C(=O)O)C(F)(F)F",
"C1C2=CC(=C(C=C2CN1C(=O)C(F)(F)F)O)O",
"C1CC1(C(F)(F)F)N2C=C(C... | [
0.15460693836212158,
0.14522026479244232,
0.14308598637580872,
0.14230607450008392,
0.14183413982391357,
0.13982169330120087,
0.13934050500392914,
0.13925418257713318,
0.13761301338672638,
0.1364133507013321,
0.13640658557415009,
0.1362428218126297,
0.13539791107177734,
0.134113609790802,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,396 | test | O=C(O)CNC(=O)c1ccccc1C(F)(F)F | [M+H]+ | null | null | 248.0529 | 15 | null | null | 132 | 628 | 0.082848 | C1CC2=C(C1)NC(=O)C(=C2C(F)(F)F)C(=O)O | 0.138266 | [
"C1CC2=C(C1)NC(=O)C(=C2C(F)(F)F)C(=O)O",
"C1=CC2=C(C(=O)C(C2O)C(C(F)(F)F)O)N=C1",
"C1CC2=C(C(=O)NC(=C2C1)C(F)(F)F)C(=O)O",
"CN1C(=C2CCC(=O)C2=C1C(F)(F)F)C(=O)O",
"CC1(CC2=C(C(=O)C1=O)C(=NO2)C(F)(F)F)C",
"CN1C(=C2C(=C1C(F)(F)F)CCC2=O)C(=O)O",
"C1CC1(C(F)(F)F)N2C=C(C=CC2=O)C(=O)O",
"C1CC1N2C(=CC=C(C2=O)... | [
0.13826610147953033,
0.1343584954738617,
0.132574200630188,
0.1311149299144745,
0.1276700496673584,
0.12745961546897888,
0.12642768025398254,
0.12641334533691406,
0.12321273982524872,
0.12313493341207504,
0.12211295962333679,
0.12036821246147156,
0.11993323266506195,
0.11955879628658295,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,397 | test | O=C(O)CNC(=O)c1ccccc1C(F)(F)F | [M+H]+ | null | null | 248.0529 | 20 | null | null | 121 | 628 | 0.088994 | C1CC2=C(C1)NC(=O)C(=C2C(F)(F)F)C(=O)O | 0.139148 | [
"C1CC2=C(C1)NC(=O)C(=C2C(F)(F)F)C(=O)O",
"C1=CC2=C(C(=O)C(C2O)C(C(F)(F)F)O)N=C1",
"C1CC2=C(C(=O)NC(=C2C1)C(F)(F)F)C(=O)O",
"CN1C(=C2CCC(=O)C2=C1C(F)(F)F)C(=O)O",
"CN1C(=C2C(=C1C(F)(F)F)CCC2=O)C(=O)O",
"CC1(CC2=C(C(=O)C1=O)C(=NO2)C(F)(F)F)C",
"C1CC1N2C(=CC=C(C2=O)C(=O)O)C(F)(F)F",
"C1CC1(C(F)(F)F)N2C=C... | [
0.13914841413497925,
0.1324794441461563,
0.13233476877212524,
0.13015839457511902,
0.12877339124679565,
0.12850837409496307,
0.12604990601539612,
0.125784769654274,
0.1234176754951477,
0.12225937098264694,
0.12175453454256058,
0.12104028463363647,
0.1198984831571579,
0.11923563480377197,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,398 | test | Cc1nn(CC(=O)O)c2c1ccc(C(F)F)n2 | [M-H]- | null | null | 240.05901 | 20 | null | null | 1 | 457 | 0.147671 | Cc1nn(CC(=O)O)c2c1ccc(C(F)F)n2 | 0.147671 | [
"Cc1nn(CC(=O)O)c2c1ccc(C(F)F)n2",
"CN1C=C(C(=N1)C(F)F)C2=NC3(CC3)C(=O)O2",
"COC1=CC2=C(C=C1)C(=NN2C(F)F)C(=O)N",
"C1=CN(C(=C1)C(=O)O)CC2=NC=CN2C(F)F",
"C1CC(CC2=C1OC3=C2N=C(NC3=O)N)(F)F",
"CC1=C2C(=NN1)C=C(C=N2)C(C(=O)OC)(F)F",
"C1=CN=CC2=C1C(=O)N(C2=O)CC(CN)(F)F",
"C1=CN(C=C1C(=O)O)CC2=NC=CN2C(F)F",
... | [
0.14767104387283325,
0.1414254605770111,
0.13642621040344238,
0.13607370853424072,
0.1351521611213684,
0.1318729817867279,
0.13048101961612701,
0.12936332821846008,
0.1281057447195053,
0.12797817587852478,
0.12734836339950562,
0.12708893418312073,
0.12691408395767212,
0.12644879519939423,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,399 | test | Cc1nn(CC(=O)O)c2c1ccc(C(F)F)n2 | [M-H]- | null | null | 240.05901 | 20 | null | null | 1 | 457 | 0.150414 | Cc1nn(CC(=O)O)c2c1ccc(C(F)F)n2 | 0.150414 | [
"Cc1nn(CC(=O)O)c2c1ccc(C(F)F)n2",
"CN1C=C(C(=N1)C(F)F)C2=NC3(CC3)C(=O)O2",
"C1CC(CC2=C1OC3=C2N=C(NC3=O)N)(F)F",
"COC1=CC2=C(C=C1)C(=NN2C(F)F)C(=O)N",
"C1=CN(C(=C1)C(=O)O)CC2=NC=CN2C(F)F",
"CC1=C2C(=NN1)C=C(C=N2)C(C(=O)OC)(F)F",
"COC(=O)C1=C(C=CC2=C1C=NN2C(F)F)N",
"C1=CN=CC2=C1C(=O)N(C2=O)CC(CN)(F)F",
... | [
0.15041440725326538,
0.14658582210540771,
0.13786959648132324,
0.13773581385612488,
0.13381920754909515,
0.13073666393756866,
0.1285986602306366,
0.12817078828811646,
0.12680907547473907,
0.12610577046871185,
0.12594236433506012,
0.12478980422019958,
0.12471409142017365,
0.1246450394392013... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,400 | test | Cc1nn(CC(=O)O)c2c1ccc(C(F)F)n2 | [M-H]- | null | null | 240.05901 | 60 | null | null | 7 | 457 | 0.132152 | C1CN(CC(=O)N1)C(=O)C2=C(C(=NC=C2)F)F | 0.14187 | [
"C1CN(CC(=O)N1)C(=O)C2=C(C(=NC=C2)F)F",
"C1C(CNC1=O)NC(=O)C2=C(C(=NC=C2)F)F",
"COC1=CC=CC=C1N2C(=NNC2=O)C(F)F",
"C1NCN(C(=O)N1)C(=O)C2=C(C=CC=C2F)F",
"C1=COC(=C1)COC2=C(C=C(C(=N2)NN)F)F",
"COC1=CC=C(C=C1)N2C(=NNC2=O)C(F)F",
"Cc1nn(CC(=O)O)c2c1ccc(C(F)F)n2",
"C1=CC(=CC(=C1)OC(F)F)C2=NC(=NO2)CN",
"C1C... | [
0.141870379447937,
0.1371494084596634,
0.13617007434368134,
0.1354188621044159,
0.1353413313627243,
0.13262271881103516,
0.13215164840221405,
0.13205555081367493,
0.1319654881954193,
0.1305568814277649,
0.1300201714038849,
0.12916603684425354,
0.1280311495065689,
0.12795840203762054,
0.1... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,401 | test | Cc1nn(CC(=O)O)c2c1ccc(C(F)F)n2 | [M-H]- | null | null | 240.05901 | 15 | null | null | 1 | 457 | 0.126215 | Cc1nn(CC(=O)O)c2c1ccc(C(F)F)n2 | 0.126215 | [
"Cc1nn(CC(=O)O)c2c1ccc(C(F)F)n2",
"CN1C=C(C(=N1)C(F)F)C2=NC3(CC3)C(=O)O2",
"COC1=CC2=C(C=C1)C(=NN2C(F)F)C(=O)N",
"C1=CN=CC2=C1C(=O)N(C2=O)CC(CN)(F)F",
"C1CC(CC2=C1OC3=C2N=C(NC3=O)N)(F)F",
"C1=CC=C(C(=C1)C2C(=O)NC(=N2)N)OC(F)F",
"COC(=O)C1=C(C=CC2=C1C=NN2C(F)F)N",
"CC1=C2C(=NN1)C=C(C=N2)C(C(=O)OC)(F)F"... | [
0.12621499598026276,
0.1088302955031395,
0.09769797325134277,
0.09115451574325562,
0.08833024650812149,
0.0882490798830986,
0.08807472884654999,
0.0877545028924942,
0.08774113655090332,
0.08533833920955658,
0.08406069874763489,
0.08349872380495071,
0.08301880210638046,
0.08298203349113464,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,402 | test | Cc1nn(CC(=O)O)c2c1ccc(C(F)F)n2 | [M-H]- | null | null | 240.05901 | 20 | null | null | 1 | 457 | 0.124638 | Cc1nn(CC(=O)O)c2c1ccc(C(F)F)n2 | 0.124638 | [
"Cc1nn(CC(=O)O)c2c1ccc(C(F)F)n2",
"CN1C=C(C(=N1)C(F)F)C2=NC3(CC3)C(=O)O2",
"COC1=CC2=C(C=C1)C(=NN2C(F)F)C(=O)N",
"C1CC(CC2=C1OC3=C2N=C(NC3=O)N)(F)F",
"C1=CN=CC2=C1C(=O)N(C2=O)CC(CN)(F)F",
"C1=CN(C(=C1)C(=O)O)CC2=NC=CN2C(F)F",
"COC(=O)C1=C(C=CC2=C1C=NN2C(F)F)N",
"CC1=C2C(=NN1)C=C(C=N2)C(C(=O)OC)(F)F",
... | [
0.12463811784982681,
0.11246360838413239,
0.10345465689897537,
0.09884361177682877,
0.09653148800134659,
0.09525250643491745,
0.09344056248664856,
0.09241457283496857,
0.09141761064529419,
0.08947722613811493,
0.0891159400343895,
0.08894934505224228,
0.08894475549459457,
0.0886412858963012... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,403 | test | Cc1nn(CC(=O)O)c2c1ccc(C(F)F)n2 | [M-H]- | null | null | 240.05901 | 60 | null | null | 7 | 457 | 0.132151 | C1CN(CC(=O)N1)C(=O)C2=C(C(=NC=C2)F)F | 0.141871 | [
"C1CN(CC(=O)N1)C(=O)C2=C(C(=NC=C2)F)F",
"C1C(CNC1=O)NC(=O)C2=C(C(=NC=C2)F)F",
"COC1=CC=CC=C1N2C(=NNC2=O)C(F)F",
"C1NCN(C(=O)N1)C(=O)C2=C(C=CC=C2F)F",
"C1=COC(=C1)COC2=C(C=C(C(=N2)NN)F)F",
"COC1=CC=C(C=C1)N2C(=NNC2=O)C(F)F",
"Cc1nn(CC(=O)O)c2c1ccc(C(F)F)n2",
"C1=CC(=CC(=C1)OC(F)F)C2=NC(=NO2)CN",
"C1C... | [
0.14187093079090118,
0.13715001940727234,
0.13617101311683655,
0.13541916012763977,
0.13534215092658997,
0.13262376189231873,
0.13215109705924988,
0.13205721974372864,
0.13196592032909393,
0.13055770099163055,
0.1300216019153595,
0.12916721403598785,
0.1280323565006256,
0.12796014547348022... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,404 | test | Cc1nn(CC(=O)O)c2c1ccc(C(F)F)n2 | [M-H]- | null | null | 240.05901 | 15 | null | null | 1 | 457 | 0.126204 | Cc1nn(CC(=O)O)c2c1ccc(C(F)F)n2 | 0.126204 | [
"Cc1nn(CC(=O)O)c2c1ccc(C(F)F)n2",
"CN1C=C(C(=N1)C(F)F)C2=NC3(CC3)C(=O)O2",
"COC1=CC2=C(C=C1)C(=NN2C(F)F)C(=O)N",
"C1=CN=CC2=C1C(=O)N(C2=O)CC(CN)(F)F",
"C1CC(CC2=C1OC3=C2N=C(NC3=O)N)(F)F",
"C1=CC=C(C(=C1)C2C(=O)NC(=N2)N)OC(F)F",
"COC(=O)C1=C(C=CC2=C1C=NN2C(F)F)N",
"CC1=C2C(=NN1)C=C(C=N2)C(C(=O)OC)(F)F"... | [
0.1262035220861435,
0.10885116457939148,
0.09771917760372162,
0.09114988893270493,
0.08835458755493164,
0.08828765153884888,
0.08809080719947815,
0.08777458965778351,
0.08777070790529251,
0.08536859601736069,
0.08408154547214508,
0.0835171788930893,
0.08301796019077301,
0.08299771696329117... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,405 | test | Cc1nn(CC(=O)O)c2c1ccc(C(F)F)n2 | [M-H]- | null | null | 240.05901 | 20 | null | null | 1 | 457 | 0.124415 | Cc1nn(CC(=O)O)c2c1ccc(C(F)F)n2 | 0.124415 | [
"Cc1nn(CC(=O)O)c2c1ccc(C(F)F)n2",
"CN1C=C(C(=N1)C(F)F)C2=NC3(CC3)C(=O)O2",
"COC1=CC2=C(C=C1)C(=NN2C(F)F)C(=O)N",
"C1CC(CC2=C1OC3=C2N=C(NC3=O)N)(F)F",
"C1=CN=CC2=C1C(=O)N(C2=O)CC(CN)(F)F",
"C1=CN(C(=C1)C(=O)O)CC2=NC=CN2C(F)F",
"COC(=O)C1=C(C=CC2=C1C=NN2C(F)F)N",
"CC1=C2C(=NN1)C=C(C=N2)C(C(=O)OC)(F)F",
... | [
0.12441536039113998,
0.11218494176864624,
0.1032317727804184,
0.09855958074331284,
0.09631147235631943,
0.09501256793737411,
0.09317472577095032,
0.09213494509458542,
0.09125691652297974,
0.08924415707588196,
0.08886454254388809,
0.08869123458862305,
0.08868258446455002,
0.0884544476866722... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,406 | test | Cc1nn(CC(=O)O)c2c1ccc(C(F)F)n2 | [M+H]+ | null | null | 242.07356 | 20 | null | null | 8 | 457 | 0.149257 | C1CC(CC2=C1OC3=C2N=C(NC3=O)N)(F)F | 0.176335 | [
"C1CC(CC2=C1OC3=C2N=C(NC3=O)N)(F)F",
"CN1C=C(C(=N1)C(F)F)C2=NC3(CC3)C(=O)O2",
"C1CN=C(N1)NC2=CC3=C(C=C2)OC(O3)(F)F",
"C1=CN(C(=C1)C(=O)O)CC2=NC=CN2C(F)F",
"COC1=CC2=C(C=C1)C(=NN2C(F)F)C(=O)N",
"COC(=O)C1=C(C=CC2=C1C=NN2C(F)F)N",
"CC1=C2C(=NN1)C=C(C=N2)C(C(=O)OC)(F)F",
"Cc1nn(CC(=O)O)c2c1ccc(C(F)F)n2",... | [
0.1763351708650589,
0.16975702345371246,
0.15841253101825714,
0.15204811096191406,
0.1519419252872467,
0.15129263699054718,
0.15081562101840973,
0.14925722777843475,
0.14894640445709229,
0.1474955677986145,
0.14708375930786133,
0.1466902494430542,
0.1462903469800949,
0.14485837519168854,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,407 | test | Cc1nn(CC(=O)O)c2c1ccc(C(F)F)n2 | [M+H]+ | null | null | 242.07356 | 20 | null | null | 3 | 457 | 0.148913 | CN1C=C(C(=N1)C(F)F)C2=NC3(CC3)C(=O)O2 | 0.162561 | [
"CN1C=C(C(=N1)C(F)F)C2=NC3(CC3)C(=O)O2",
"C1CC(CC2=C1OC3=C2N=C(NC3=O)N)(F)F",
"Cc1nn(CC(=O)O)c2c1ccc(C(F)F)n2",
"C1CN=C(N1)NC2=CC3=C(C=C2)OC(O3)(F)F",
"COC1=CC2=C(C=C1)C(=NN2C(F)F)C(=O)N",
"C1=CN(C(=C1)C(=O)O)CC2=NC=CN2C(F)F",
"COC(=O)C1=C(C=CC2=C1C=NN2C(F)F)N",
"CC1=C2C(=NN1)C=C(C=N2)C(C(=O)OC)(F)F",... | [
0.1625608503818512,
0.16026954352855682,
0.1489133983850479,
0.1444389969110489,
0.1440318077802658,
0.14233076572418213,
0.13945475220680237,
0.137581467628479,
0.13704316318035126,
0.1353851854801178,
0.13503605127334595,
0.13424532115459442,
0.13171657919883728,
0.1313439905643463,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,408 | test | Cc1nn(CC(=O)O)c2c1ccc(C(F)F)n2 | [M+H]+ | null | null | 242.07356 | 60 | null | null | 1 | 457 | 0.108662 | Cc1nn(CC(=O)O)c2c1ccc(C(F)F)n2 | 0.108662 | [
"Cc1nn(CC(=O)O)c2c1ccc(C(F)F)n2",
"C1C(CN1C(=O)C2=CC(=NC=C2)C(=O)N)(F)F",
"C1=COC(=C1)CNC(=O)C2=CC=NN2C(F)F",
"C1C(CNC1=O)NC(=O)C2=C(C(=NC=C2)F)F",
"C1CN(CC(=O)N1)C(=O)C2=C(C(=NC=C2)F)F",
"C1NCN(C(=O)N1)C(=O)C2=C(C=CC=C2F)F",
"CN1C=C(C(=N1)C(F)F)C2=NC3(CC3)C(=O)O2",
"C1=CN(C(=C1)C(=O)O)CC2=NC=CN2C(F)F... | [
0.10866203904151917,
0.10806604474782944,
0.10384498536586761,
0.10339169949293137,
0.10304252058267593,
0.10082720965147018,
0.10063983500003815,
0.10014483332633972,
0.0990205630660057,
0.09572629630565643,
0.09553617238998413,
0.09516695141792297,
0.09495049715042114,
0.0945054739713668... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,409 | test | Cc1nn(CC(=O)O)c2c1ccc(C(F)F)n2 | [M+H]+ | null | null | 242.07356 | 30 | null | null | 1 | 457 | 0.1198 | Cc1nn(CC(=O)O)c2c1ccc(C(F)F)n2 | 0.1198 | [
"Cc1nn(CC(=O)O)c2c1ccc(C(F)F)n2",
"CN1C=C(C(=N1)C(F)F)C2=NC3(CC3)C(=O)O2",
"C1=CC=C(C(=C1)C2C(=O)NC(=N2)N)OC(F)F",
"COC1=CC2=C(C=C1)C(=NN2C(F)F)C(=O)N",
"COC1=CC=C(C=C1)N2C(=NNC2=O)C(F)F",
"C1NCN(C(=O)N1)C(=O)C2=C(C=CC=C2F)F",
"COC1=CC=CC=C1N2C(=NNC2=O)C(F)F",
"C1=CN=CC2=C1C(=O)N(C2=O)CC(CN)(F)F",
"... | [
0.11980040371417999,
0.09426552057266235,
0.08821258693933487,
0.08804483711719513,
0.0873066857457161,
0.08353155851364136,
0.08258795738220215,
0.08235227316617966,
0.0810379832983017,
0.08096114546060562,
0.08069449663162231,
0.08062440156936646,
0.07990899682044983,
0.07964710891246796... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,410 | test | Cc1nn(CC(=O)O)c2c1ccc(C(F)F)n2 | [M+H]+ | null | null | 242.07356 | 20 | null | null | 1 | 457 | 0.11398 | Cc1nn(CC(=O)O)c2c1ccc(C(F)F)n2 | 0.11398 | [
"Cc1nn(CC(=O)O)c2c1ccc(C(F)F)n2",
"CN1C=C(C(=N1)C(F)F)C2=NC3(CC3)C(=O)O2",
"C1=CC=C(C(=C1)C2C(=O)NC(=N2)N)OC(F)F",
"COC1=CC2=C(C=C1)C(=NN2C(F)F)C(=O)N",
"COC1=CC=C(C=C1)N2C(=NNC2=O)C(F)F",
"C1=CN=CC2=C1C(=O)N(C2=O)CC(CN)(F)F",
"CC1=C2C(=NN1)C=C(C=N2)C(C(=O)OC)(F)F",
"CC1=C2C(=NN1)C=C(C=N2)C(OC(=O)C)(F... | [
0.1139802411198616,
0.09059739112854004,
0.08308789879083633,
0.08300469070672989,
0.08081679046154022,
0.07735549658536911,
0.07723048329353333,
0.0759115070104599,
0.07567603886127472,
0.07565672695636749,
0.07537983357906342,
0.0752691850066185,
0.07501308619976044,
0.07493726909160614,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,411 | test | O=C(O)CCc1nc2c(cccc2F)[nH]1 | [M-H]- | null | null | 207.05753 | 20 | null | null | 1 | 1,399 | 0.129862 | O=C(O)CCc1nc2c(cccc2F)[nH]1 | 0.129862 | [
"O=C(O)CCc1nc2c(cccc2F)[nH]1",
"C1C(NN=C(O1)C2=CC=CC=C2F)C=O",
"C1C(NN=C1C2=CC=C(C=C2)F)C(=O)O",
"C1C(C(=O)C(=O)NN1)C2=CC=C(C=C2)F",
"C1CC(=O)N(C1)C(=O)C2=CC(=NC=C2)F",
"C1CC(=O)N(C1)C(=O)C2=C(N=CC=C2)F",
"C1CC(=O)N(C1)C(=O)C2=C(C=NC=C2)F",
"C1=CC=C(C=C1)CC2C(=O)N(C(=O)N2)F",
"C1C(C=NN1C2=CC=CC=C2F)... | [
0.1298622488975525,
0.12475027143955231,
0.12196210026741028,
0.11752227693796158,
0.11729077994823456,
0.11690093576908112,
0.11658546328544617,
0.11630163341760635,
0.11508453637361526,
0.11431998014450073,
0.11425860971212387,
0.11396989226341248,
0.11386774480342865,
0.1138353943824768... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,412 | test | O=C(O)CCc1nc2c(cccc2F)[nH]1 | [M-H]- | null | null | 207.05753 | 20 | null | null | 1 | 1,399 | 0.123138 | O=C(O)CCc1nc2c(cccc2F)[nH]1 | 0.123138 | [
"O=C(O)CCc1nc2c(cccc2F)[nH]1",
"C1CC(=O)N(C1)C(=O)C2=C(N=CC=C2)F",
"C1CC(=O)N(C1)C(=O)C2=C(C=NC=C2)F",
"C1CC(=O)N(C1)C(=O)C2=CC(=NC=C2)F",
"C1CC(=O)N(C1)C(=O)C2=CN=C(C=C2)F",
"C1C(NN=C1C2=CC=C(C=C2)F)C(=O)O",
"C1CN(C(=O)N1)C(=O)C2=CC=CC=C2F",
"C1C(C(=O)C(=O)NN1)C2=CC=C(C=C2)F",
"C1C(NN=C(O1)C2=CC=CC... | [
0.1231384202837944,
0.09961555898189545,
0.09676466137170792,
0.09637795388698578,
0.0961405411362648,
0.09526587277650833,
0.0945662185549736,
0.09362095594406128,
0.09261097013950348,
0.09097568690776825,
0.09045469760894775,
0.08915950357913971,
0.08877263963222504,
0.08870804309844971,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,413 | test | O=C(O)CCc1nc2c(cccc2F)[nH]1 | [M-H]- | null | null | 207.05753 | 60 | null | null | 1 | 1,399 | 0.140671 | O=C(O)CCc1nc2c(cccc2F)[nH]1 | 0.140671 | [
"O=C(O)CCc1nc2c(cccc2F)[nH]1",
"C1CC(=O)N(C1)C(=O)C2=C(N=CC=C2)F",
"C1CC(=O)N(C1)C(=O)C2=C(C=NC=C2)F",
"C1CC(=O)N(C1)C(=O)C2=CC(=NC=C2)F",
"C1CN(C(=O)N1)C(=O)C2=CC=CC=C2F",
"C1CC(=O)N(C1)C(=O)C2=CN=C(C=C2)F",
"C1C(C(=O)C(=O)NN1)C2=CC=C(C=C2)F",
"C1C(=O)NC(=O)CN1C2=CC=CC=C2F",
"CC(=O)N1CC(=O)NC2=C1C=... | [
0.140670508146286,
0.11873812973499298,
0.1173698902130127,
0.11676927655935287,
0.11555351316928864,
0.11543744802474976,
0.10982012003660202,
0.10957060754299164,
0.10936815291643143,
0.10897628962993622,
0.10808505117893219,
0.10720705986022949,
0.10670153796672821,
0.10643765330314636,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,414 | test | O=C(O)CCc1nc2c(cccc2F)[nH]1 | [M-H]- | null | null | 207.05753 | 30 | null | null | 1 | 1,399 | 0.126802 | O=C(O)CCc1nc2c(cccc2F)[nH]1 | 0.126802 | [
"O=C(O)CCc1nc2c(cccc2F)[nH]1",
"C1C(NN=C(O1)C2=CC=CC=C2F)C=O",
"C1C(NN=C1C2=CC=C(C=C2)F)C(=O)O",
"C1CC(=O)N(C1)C(=O)C2=C(N=CC=C2)F",
"C1CC(=O)N(C1)C(=O)C2=CC(=NC=C2)F",
"C1CC(=O)N(C1)C(=O)C2=C(C=NC=C2)F",
"C1=CC=C(C=C1)CC2C(=O)N(C(=O)N2)F",
"C1CC(=O)N(C1)C(=O)C2=CN=C(C=C2)F",
"C1C(C(=O)C(=O)NN1)C2=C... | [
0.12680210173130035,
0.11170506477355957,
0.1106579527258873,
0.1088765487074852,
0.10844743996858597,
0.10709095746278763,
0.10703176259994507,
0.10631944984197617,
0.1056942567229271,
0.10452617704868317,
0.10169342160224915,
0.10136888921260834,
0.1010783314704895,
0.10059456527233124,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,415 | test | O=C(O)CCc1nc2c(cccc2F)[nH]1 | [M-H]- | null | null | 207.05753 | 20 | null | null | 1 | 1,399 | 0.103937 | O=C(O)CCc1nc2c(cccc2F)[nH]1 | 0.103937 | [
"O=C(O)CCc1nc2c(cccc2F)[nH]1",
"C1CC(=O)N(C1)C(=O)C2=C(N=CC=C2)F",
"C1C(NN=C1C2=CC=C(C=C2)F)C(=O)O",
"C1C(C(=O)C(=O)NN1)C2=CC=C(C=C2)F",
"C1CC(=O)N(C1)C(=O)C2=CN=C(C=C2)F",
"C1CN(C(=O)N1)C(=O)C2=CC=CC=C2F",
"C1CC(=O)N(C1)C(=O)C2=C(C=NC=C2)F",
"C1C(NN=C(O1)C2=CC=CC=C2F)C=O",
"C1CC(=O)N(C1)C(=O)C2=CC(... | [
0.10393690317869186,
0.07656988501548767,
0.0750419870018959,
0.07308325916528702,
0.07274471968412399,
0.07234147191047668,
0.07230854779481888,
0.07167580723762512,
0.07132861763238907,
0.0700751543045044,
0.0693967193365097,
0.06938188523054123,
0.06738559156656265,
0.06674536317586899,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,416 | test | O=C(O)CCc1nc2c(cccc2F)[nH]1 | [M-H]- | null | null | 207.05753 | 60 | null | null | 1 | 1,399 | 0.140162 | O=C(O)CCc1nc2c(cccc2F)[nH]1 | 0.140162 | [
"O=C(O)CCc1nc2c(cccc2F)[nH]1",
"C1CC(=O)N(C1)C(=O)C2=C(N=CC=C2)F",
"C1CC(=O)N(C1)C(=O)C2=C(C=NC=C2)F",
"C1CC(=O)N(C1)C(=O)C2=CC(=NC=C2)F",
"C1CC(=O)N(C1)C(=O)C2=CN=C(C=C2)F",
"C1CN(C(=O)N1)C(=O)C2=CC=CC=C2F",
"CC(=O)N1CC(=O)NC2=C1C=CC=C2F",
"C1C(=O)NC(=O)CN1C2=CC=CC=C2F",
"C1C(C(=O)C(=O)NN1)C2=CC=C(... | [
0.14016194641590118,
0.1170366033911705,
0.11533745378255844,
0.1145886555314064,
0.11363928020000458,
0.11359527707099915,
0.10714489966630936,
0.1070069968700409,
0.10653018206357956,
0.1056550070643425,
0.10511104017496109,
0.10431875288486481,
0.103863425552845,
0.10380829125642776,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,417 | test | O=C(O)CCc1nc2c(cccc2F)[nH]1 | [M-H]- | null | null | 207.05753 | 30 | null | null | 1 | 1,399 | 0.127071 | O=C(O)CCc1nc2c(cccc2F)[nH]1 | 0.127071 | [
"O=C(O)CCc1nc2c(cccc2F)[nH]1",
"C1CC(=O)N(C1)C(=O)C2=C(N=CC=C2)F",
"C1CC(=O)N(C1)C(=O)C2=CC(=NC=C2)F",
"C1CC(=O)N(C1)C(=O)C2=C(C=NC=C2)F",
"C1C(NN=C1C2=CC=C(C=C2)F)C(=O)O",
"C1CC(=O)N(C1)C(=O)C2=CN=C(C=C2)F",
"C1C(NN=C(O1)C2=CC=CC=C2F)C=O",
"C1=CC=C(C=C1)CC2C(=O)N(C(=O)N2)F",
"C1C(C(=O)C(=O)NN1)C2=C... | [
0.12707073986530304,
0.10605127364397049,
0.10454006493091583,
0.10349313169717789,
0.1033998355269432,
0.10325923562049866,
0.10317891836166382,
0.09963627904653549,
0.09881654381752014,
0.0971681997179985,
0.0956052914261818,
0.09546635299921036,
0.09484171122312546,
0.09466302394866943,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,418 | test | O=C(O)CCc1nc2c(cccc2F)[nH]1 | [M-H]- | null | null | 207.05753 | 20 | null | null | 1 | 1,399 | 0.104929 | O=C(O)CCc1nc2c(cccc2F)[nH]1 | 0.104929 | [
"O=C(O)CCc1nc2c(cccc2F)[nH]1",
"C1CC(=O)N(C1)C(=O)C2=C(N=CC=C2)F",
"C1CC(=O)N(C1)C(=O)C2=CN=C(C=C2)F",
"C1CN(C(=O)N1)C(=O)C2=CC=CC=C2F",
"C1C(NN=C1C2=CC=C(C=C2)F)C(=O)O",
"C1CC(=O)N(C1)C(=O)C2=C(C=NC=C2)F",
"C1CC(=O)N(C1)C(=O)C2=CC(=NC=C2)F",
"C1C(C(=O)C(=O)NN1)C2=CC=C(C=C2)F",
"C1C(NN=C(O1)C2=CC=CC... | [
0.10492945462465286,
0.07493921369314194,
0.07084209471940994,
0.07030872255563736,
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0.06844265758991241,
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0.06536903232336044,
0.0650261789560318,
0.06436536461114883,
0.06284993886947632,
0.0627729520201683,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,419 | test | O=C(O)CCc1nc2c(cccc2F)[nH]1 | [M+H-H2O]+ | null | null | 191.06152 | 20 | null | null | 1 | 1,399 | 0.158964 | O=C(O)CCc1nc2c(cccc2F)[nH]1 | 0.158964 | [
"O=C(O)CCc1nc2c(cccc2F)[nH]1",
"C1C(NN=C(O1)C2=CC=CC=C2F)C=O",
"C1CC(=O)N(C1)C(=O)C2=CC(=NC=C2)F",
"C1CC(=O)N(C1)C(=O)C2=C(N=CC=C2)F",
"CC1=C2C(=NN1CC(=O)O)C=CC=C2F",
"C1C(C(=O)NO1)N=CC2=CC=C(C=C2)F",
"C1CC(=O)N(C1)C(=O)C2=C(C=NC=C2)F",
"C1C(C=NN1C2=CC=CC=C2F)C(=O)O",
"C1C(C(=O)C(=O)NN1)C2=CC=C(C=C2... | [
0.15896373987197876,
0.14579521119594574,
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0.1381114423274994,
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0.13734446465969086,
0.13717013597488403,
0.13676351308822632,
0.1364731341600418,
0.1348542422056198,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,420 | test | O=C(O)CCc1nc2c(cccc2F)[nH]1 | [M+H-H2O]+ | null | null | 191.06152 | 20 | null | null | 1 | 1,399 | 0.154501 | O=C(O)CCc1nc2c(cccc2F)[nH]1 | 0.154501 | [
"O=C(O)CCc1nc2c(cccc2F)[nH]1",
"C1C(NN=C(O1)C2=CC=CC=C2F)C=O",
"CC1(OC2=CC=CC(=C2O1)C(=N)N=C)F",
"CC1=C2C(=NN1CC(=O)O)C=CC=C2F",
"C1CC(=O)N(C1)C(=O)C2=CC(=NC=C2)F",
"C1CC(=O)N(C1)C(=O)C2=C(N=CC=C2)F",
"C1C(C(=O)NO1)N=CC2=CC=C(C=C2)F",
"CC1=C2C=CC=C(C2=NN1CC(=O)O)F",
"C1C(NN=C1C2=CC=C(C=C2)F)C(=O)O",... | [
0.15450099110603333,
0.1448621153831482,
0.1352519541978836,
0.13402579724788666,
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0.13231819868087769,
0.13216400146484375,
0.13196197152137756,
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0.1314655840396881,
0.13089971244335175,
0.13008758425712585,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,421 | test | O=C(O)CCc1nc2c(cccc2F)[nH]1 | [M+H-H2O]+ | null | null | 191.06152 | 60 | null | null | 1 | 1,399 | 0.138613 | O=C(O)CCc1nc2c(cccc2F)[nH]1 | 0.138613 | [
"O=C(O)CCc1nc2c(cccc2F)[nH]1",
"C1CC(=O)N(C1)C(=O)C2=C(C=NC=C2)F",
"C1CC(=O)N(C1)C(=O)C2=CC(=NC=C2)F",
"C1CC(=O)N(C1)C(=O)C2=C(N=CC=C2)F",
"C1CC(=O)N(C1)C(=O)C2=CN=C(C=C2)F",
"CC1=C(C(=O)NN1)OC2=CC=CC=C2F",
"C1C(C(=O)NO1)N=CC2=CC=C(C=C2)F",
"CC1=C2C(=NN1CC(=O)O)C=CC=C2F",
"C1C(C=NN1C2=CC=CC=C2F)C(=O... | [
0.13861313462257385,
0.13562363386154175,
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0.13329726457595825,
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0.12990698218345642,
0.12767651677131653,
0.1271221935749054,
0.12578396499156952,
0.12568075954914093,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,422 | test | O=C(O)CCc1nc2c(cccc2F)[nH]1 | [M+H-H2O]+ | null | null | 191.06152 | 20 | null | null | 1 | 1,399 | 0.142391 | O=C(O)CCc1nc2c(cccc2F)[nH]1 | 0.142391 | [
"O=C(O)CCc1nc2c(cccc2F)[nH]1",
"C1C(NN=C(O1)C2=CC=CC=C2F)C=O",
"CC1(OC2=CC=CC(=C2O1)C(=N)N=C)F",
"C1C(C(=O)C(=O)NN1)C2=CC=C(C=C2)F",
"C1=CC=C(C(=C1)CCC2=NNC(=O)O2)F",
"C1CC(=O)N(C1)C(=O)C2=CC(=NC=C2)F",
"C1C(NC(=O)N(C1=O)F)C2=CC=CC=C2",
"C1C(NN=C1C2=CC=C(C=C2)F)C(=O)O",
"C1=CC(=CC(=C1)F)CCC2=NNC(=O)... | [
0.14239099621772766,
0.11576294898986816,
0.11312560737133026,
0.10653582215309143,
0.10230261087417603,
0.10148809105157852,
0.10137525945901871,
0.10101961344480515,
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0.10057738423347473,
0.10018006712198257,
0.09977610409259796,
0.09966939687728882,
0.0992023646831512... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,423 | test | O=C(O)CCc1nc2c(cccc2F)[nH]1 | [M+H-H2O]+ | null | null | 191.06152 | 45 | null | null | 1 | 1,399 | 0.145541 | O=C(O)CCc1nc2c(cccc2F)[nH]1 | 0.145541 | [
"O=C(O)CCc1nc2c(cccc2F)[nH]1",
"C1CC(=O)N(C1)C(=O)C2=C(N=CC=C2)F",
"C1CC(=O)N(C1)C(=O)C2=C(C=NC=C2)F",
"C1CC(=O)N(C1)C(=O)C2=CC(=NC=C2)F",
"C1CC(=O)N(C1)C(=O)C2=CN=C(C=C2)F",
"C1CN(C(=O)N1)C(=O)C2=CC=CC=C2F",
"C1C(C=NN1C2=CC=CC=C2F)C(=O)O",
"C1C(C(=O)NO1)N=CC2=CC=C(C=C2)F",
"C1CC(=O)N(C1)C(=O)C2=NC(... | [
0.14554141461849213,
0.12867029011249542,
0.12595553696155548,
0.12585508823394775,
0.12519310414791107,
0.12084569036960602,
0.11951024830341339,
0.11799658834934235,
0.11703747510910034,
0.11696913838386536,
0.11591857671737671,
0.11591857671737671,
0.11583270877599716,
0.115713953971862... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,424 | test | O=C(O)CCc1nc2c(cccc2F)[nH]1 | [M+H-H2O]+ | null | null | 191.06152 | 60 | null | null | 1 | 1,399 | 0.136886 | O=C(O)CCc1nc2c(cccc2F)[nH]1 | 0.136886 | [
"O=C(O)CCc1nc2c(cccc2F)[nH]1",
"C1CC(=O)N(C1)C(=O)C2=C(C=NC=C2)F",
"C1CC(=O)N(C1)C(=O)C2=CC(=NC=C2)F",
"C1CC(=O)N(C1)C(=O)C2=C(N=CC=C2)F",
"C1CC(=O)N(C1)C(=O)C2=CN=C(C=C2)F",
"C1CN(C(=O)N1)C(=O)C2=CC=CC=C2F",
"C1C(C(=O)NO1)N=CC2=CC=C(C=C2)F",
"CC1=C(C(=O)NN1)OC2=CC=CC=C2F",
"C1C(C=NN1C2=CC=CC=C2F)C(... | [
0.13688550889492035,
0.1311076432466507,
0.1301642656326294,
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0.12234465777873993,
0.12209092080593109,
0.12124134600162506,
0.12021839618682861,
0.12000294029712677... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,425 | test | O=C(O)CCc1nc2c(cccc2F)[nH]1 | [M+H-H2O]+ | null | null | 191.06152 | 20 | null | null | 1 | 1,399 | 0.141895 | O=C(O)CCc1nc2c(cccc2F)[nH]1 | 0.141895 | [
"O=C(O)CCc1nc2c(cccc2F)[nH]1",
"C1C(NN=C(O1)C2=CC=CC=C2F)C=O",
"CC1(OC2=CC=CC(=C2O1)C(=N)N=C)F",
"C1C(C(=O)C(=O)NN1)C2=CC=C(C=C2)F",
"C1=CC=C(C(=C1)CCC2=NNC(=O)O2)F",
"C1CC(=O)N(C1)C(=O)C2=CC(=NC=C2)F",
"C1C(NC(=O)N(C1=O)F)C2=CC=CC=C2",
"C1=CC(=CC(=C1)F)CCC2=NNC(=O)O2",
"C1C(NN=C1C2=CC=C(C=C2)F)C(=O... | [
0.14189545810222626,
0.11439716815948486,
0.11213097721338272,
0.10545840859413147,
0.10165254771709442,
0.10077518969774246,
0.10053116083145142,
0.10007548332214355,
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0.09986279904842377,
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0.09899214655160904,
0.09857623279094696,
0.098014622926712... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,426 | test | O=C(O)CCc1nc2c(cccc2F)[nH]1 | [M+H-H2O]+ | null | null | 191.06152 | 45 | null | null | 1 | 1,399 | 0.144813 | O=C(O)CCc1nc2c(cccc2F)[nH]1 | 0.144813 | [
"O=C(O)CCc1nc2c(cccc2F)[nH]1",
"C1CC(=O)N(C1)C(=O)C2=C(N=CC=C2)F",
"C1CC(=O)N(C1)C(=O)C2=C(C=NC=C2)F",
"C1CC(=O)N(C1)C(=O)C2=CC(=NC=C2)F",
"C1CC(=O)N(C1)C(=O)C2=CN=C(C=C2)F",
"C1CN(C(=O)N1)C(=O)C2=CC=CC=C2F",
"C1C(C=NN1C2=CC=CC=C2F)C(=O)O",
"C1C(C(=O)NO1)N=CC2=CC=C(C=C2)F",
"C1CC(=O)N(C1)C(=O)C2=NC(... | [
0.14481279253959656,
0.12685061991214752,
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0.1234082281589508,
0.11908527463674545,
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0.11460573971271515,
0.11313973367214203,
0.11304633319377899,
0.11273831129074097,
0.1126668527722358... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,427 | test | O=C(O)CCc1nc2c(cccc2F)[nH]1 | [M+H]+ | null | null | 209.07208 | 20 | null | null | 3 | 1,399 | 0.149438 | CC1=C2C(=NN1CC(=O)O)C=CC=C2F | 0.151324 | [
"CC1=C2C(=NN1CC(=O)O)C=CC=C2F",
"C1C(NN=C(O1)C2=CC=CC=C2F)C=O",
"O=C(O)CCc1nc2c(cccc2F)[nH]1",
"CC1=C(C(=O)NN1)OC2=CC=CC=C2F",
"CC1=C2C=CC=C(C2=NN1CC(=O)O)F",
"C1CC(=O)N(C1)C(=O)C2=CC(=NC=C2)F",
"C1C(C=NN1C2=CC=CC=C2F)C(=O)O",
"C1C(C(=O)NO1)N=CC2=CC=C(C=C2)F",
"C1CC(=O)N(C1)C(=O)C2=C(C=NC=C2)F",
"... | [
0.15132379531860352,
0.1497574746608734,
0.1494380235671997,
0.14888721704483032,
0.14782825112342834,
0.14692457020282745,
0.14656077325344086,
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0.14394456148147583,
0.14354920387268066,
0.14311861991882324,
0.14260996878147125,
0.14241419732570648... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,428 | test | O=C(O)CCc1nc2c(cccc2F)[nH]1 | [M+H]+ | null | null | 209.07208 | 20 | null | null | 2 | 1,399 | 0.134775 | C1C(NN=C(O1)C2=CC=CC=C2F)C=O | 0.137644 | [
"C1C(NN=C(O1)C2=CC=CC=C2F)C=O",
"O=C(O)CCc1nc2c(cccc2F)[nH]1",
"C1C(NN=C1C2=CC=C(C=C2)F)C(=O)O",
"C1C(C=NN1C2=CC=CC=C2F)C(=O)O",
"CC1=C2C(=NN1CC(=O)O)C=CC=C2F",
"C1C(O1)CC2=NC3=C(O2)C=C(C(=C3)F)N",
"CC1(OC2=CC=CC(=C2O1)C(=N)N=C)F",
"C1CN(C2=C(C1N=O)C=C(C=C2)F)C=O",
"CC1=C2C=CC=C(C2=NN1CC(=O)O)F",
... | [
0.13764359056949615,
0.13477474451065063,
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0.12182994186878204,
0.1216743066906929,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,429 | test | O=C(O)CCc1nc2c(cccc2F)[nH]1 | [M+H]+ | null | null | 209.07208 | 60 | null | null | 1 | 1,399 | 0.140178 | O=C(O)CCc1nc2c(cccc2F)[nH]1 | 0.140178 | [
"O=C(O)CCc1nc2c(cccc2F)[nH]1",
"C1C(C=NN1C2=CC=CC=C2F)C(=O)O",
"C1CC(=O)N(C1)C(=O)C2=C(N=CC=C2)F",
"C1CC(=O)N(C1)C(=O)C2=C(C=NC=C2)F",
"C1CC(=O)N(C1)C(=O)C2=CC(=NC=C2)F",
"C1CC(=O)N(C1)C(=O)C2=CN=C(C=C2)F",
"CC1=C2C(=NN1CC(=O)O)C=CC=C2F",
"C1C(C(=O)NO1)N=CC2=CC=C(C=C2)F",
"C1C(C=NN1C2=CC=CC(=C2)C(=O... | [
0.14017830789089203,
0.1397991180419922,
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0.13824644684791565,
0.1372876763343811,
0.13646164536476135,
0.13525603711605072,
0.13499028980731964,
0.13489460945129395,
0.1342841237783432,
0.13359509408473969,
0.13285477459430695,
0.13140559196472168,
0.13125845789909363,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,430 | test | O=C(O)CCc1nc2c(cccc2F)[nH]1 | [M+H]+ | null | null | 209.07208 | 30 | null | null | 1 | 1,399 | 0.135662 | O=C(O)CCc1nc2c(cccc2F)[nH]1 | 0.135662 | [
"O=C(O)CCc1nc2c(cccc2F)[nH]1",
"C1C(NN=C(O1)C2=CC=CC=C2F)C=O",
"CC1(OC2=CC=CC(=C2O1)C(=N)N=C)F",
"C1C(C(=O)C(=O)NN1)C2=CC=C(C=C2)F",
"C1C(NN=C1C2=CC=C(C=C2)F)C(=O)O",
"C1CC(=O)N(C1)C(=O)C2=CC(=NC=C2)F",
"C1CC(=O)N(C1)C(=O)C2=C(N=CC=C2)F",
"C1NC(C2=C(N1)C=CC(=C2)F)C(=O)C=O",
"C1C(NC(=O)N(C1=O)F)C2=CC... | [
0.13566206395626068,
0.1195119321346283,
0.11288699507713318,
0.1065690815448761,
0.10498924553394318,
0.10173463821411133,
0.10090562701225281,
0.10049847513437271,
0.1001068502664566,
0.0999843031167984,
0.09972666203975677,
0.0993645191192627,
0.09901590645313263,
0.09891720116138458,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,431 | test | O=C(O)CCc1nc2c(cccc2F)[nH]1 | [M+H]+ | null | null | 209.07208 | 20 | null | null | 1 | 1,399 | 0.119245 | O=C(O)CCc1nc2c(cccc2F)[nH]1 | 0.119245 | [
"O=C(O)CCc1nc2c(cccc2F)[nH]1",
"C1C(NN=C(O1)C2=CC=CC=C2F)C=O",
"CC1(OC2=CC=CC(=C2O1)C(=N)N=C)F",
"C1C(NN=C1C2=CC=C(C=C2)F)C(=O)O",
"C1C(C(=O)C(=O)NN1)C2=CC=C(C=C2)F",
"C1=CC=C(C=C1)C(C2C(=O)NC(=O)N2)F",
"CC(C1=C2C(=NN1)C=CC=C2F)C(=O)O",
"C1=CC=C(C=C1)CC2C(=O)N(C(=O)N2)F",
"CC1=CC(=CN2C1=NC(=C2C(=O)O... | [
0.11924459785223007,
0.1012156531214714,
0.09678281843662262,
0.09178262948989868,
0.0908995270729065,
0.09064328670501709,
0.0871729925274849,
0.08704867959022522,
0.08608154952526093,
0.0855654925107956,
0.0849519819021225,
0.08434556424617767,
0.08415690809488297,
0.08373834192752838,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,432 | test | O=C(O)CCc1nc2c(cccc2F)[nH]1 | [M+H]+ | null | null | 209.07208 | 60 | null | null | 1 | 1,399 | 0.142247 | O=C(O)CCc1nc2c(cccc2F)[nH]1 | 0.142247 | [
"O=C(O)CCc1nc2c(cccc2F)[nH]1",
"C1C(C=NN1C2=CC=CC=C2F)C(=O)O",
"C1CC(=O)N(C1)C(=O)C2=C(N=CC=C2)F",
"C1CC(=O)N(C1)C(=O)C2=C(C=NC=C2)F",
"C1CC(=O)N(C1)C(=O)C2=CC(=NC=C2)F",
"C1CC(=O)N(C1)C(=O)C2=CN=C(C=C2)F",
"CC1=C2C(=NN1CC(=O)O)C=CC=C2F",
"C1C(C(=O)NO1)N=CC2=CC=C(C=C2)F",
"C1C(C=NN1C2=CC=CC(=C2)C(=O... | [
0.14224739372730255,
0.13971666991710663,
0.1385936737060547,
0.13770675659179688,
0.1370352953672409,
0.13592450320720673,
0.1353892832994461,
0.13515840470790863,
0.13461874425411224,
0.1339527815580368,
0.13382992148399353,
0.1328304409980774,
0.13189075887203217,
0.1318519115447998,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,433 | test | O=C(O)CCc1nc2c(cccc2F)[nH]1 | [M+H]+ | null | null | 209.07208 | 30 | null | null | 1 | 1,399 | 0.135652 | O=C(O)CCc1nc2c(cccc2F)[nH]1 | 0.135652 | [
"O=C(O)CCc1nc2c(cccc2F)[nH]1",
"C1C(NN=C(O1)C2=CC=CC=C2F)C=O",
"CC1(OC2=CC=CC(=C2O1)C(=N)N=C)F",
"C1C(C(=O)C(=O)NN1)C2=CC=C(C=C2)F",
"C1C(NN=C1C2=CC=C(C=C2)F)C(=O)O",
"C1CC(=O)N(C1)C(=O)C2=CC(=NC=C2)F",
"C1CC(=O)N(C1)C(=O)C2=C(N=CC=C2)F",
"C1NC(C2=C(N1)C=CC(=C2)F)C(=O)C=O",
"C1C(NC(=O)N(C1=O)F)C2=CC... | [
0.13565215468406677,
0.11951065063476562,
0.11292283236980438,
0.10656758397817612,
0.10500369220972061,
0.1017599105834961,
0.10092192888259888,
0.10051346570253372,
0.10013269633054733,
0.10002760589122772,
0.09976954758167267,
0.09939906001091003,
0.09904330968856812,
0.0989715158939361... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,434 | test | O=C(O)CCc1nc2c(cccc2F)[nH]1 | [M+H]+ | null | null | 209.07208 | 20 | null | null | 1 | 1,399 | 0.119384 | O=C(O)CCc1nc2c(cccc2F)[nH]1 | 0.119384 | [
"O=C(O)CCc1nc2c(cccc2F)[nH]1",
"C1C(NN=C(O1)C2=CC=CC=C2F)C=O",
"CC1(OC2=CC=CC(=C2O1)C(=N)N=C)F",
"C1C(NN=C1C2=CC=C(C=C2)F)C(=O)O",
"C1C(C(=O)C(=O)NN1)C2=CC=C(C=C2)F",
"C1=CC=C(C=C1)C(C2C(=O)NC(=O)N2)F",
"C1=CC=C(C=C1)CC2C(=O)N(C(=O)N2)F",
"CC(C1=C2C(=NN1)C=CC=C2F)C(=O)O",
"CC1=CC(=CN2C1=NC(=C2C(=O)O... | [
0.11938358843326569,
0.10027577728033066,
0.09553852677345276,
0.09092473983764648,
0.09031128138303757,
0.08972568809986115,
0.08604247868061066,
0.08583872765302658,
0.08461284637451172,
0.08453589677810669,
0.08401268720626831,
0.08383629471063614,
0.0837421715259552,
0.0823886245489120... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,435 | test | CC1SC(N/N=C/c2cc(Br)ccc2)=NC1=O | [M-H]- | null | null | 309.96552 | 20 | null | null | 1 | 868 | 0.100482 | CC1SC(N/N=C/c2cc(Br)ccc2)=NC1=O | 0.100482 | [
"CC1SC(N/N=C/c2cc(Br)ccc2)=NC1=O",
"C1=CSC(=C1Br)C(=O)N(CCC#N)CCC#N",
"C1=CC=C(C=C1)CNC(=O)C2=C(NC(=S)N2)Br",
"C1=C(SC=C1C(=O)N(CCC#N)CCC#N)Br",
"C1=C(SC(=C1)Br)C(=O)N(CCC#N)CCC#N",
"C1=CC=C(C(=C1)NC(=O)CN2C=CSC2=N)Br",
"CC(=O)C1=CC(=C(C=C1)N=C(NC#N)SC)Br",
"CN1C(=C(N=N1)Br)C(=O)C2=CC=C(C=C2)SC",
"C... | [
0.10048213601112366,
0.09776663780212402,
0.08817066997289658,
0.08526250720024109,
0.08147889375686646,
0.07833414524793625,
0.07832450419664383,
0.07575739920139313,
0.07465024292469025,
0.0720168948173523,
0.07126636058092117,
0.07062716782093048,
0.06953098624944687,
0.0685514286160469... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,436 | test | CC1SC(N/N=C/c2cc(Br)ccc2)=NC1=O | [M-H]- | null | null | 309.96552 | 20 | null | null | 1 | 868 | 0.095124 | CC1SC(N/N=C/c2cc(Br)ccc2)=NC1=O | 0.095124 | [
"CC1SC(N/N=C/c2cc(Br)ccc2)=NC1=O",
"C1=CSC(=C1Br)C(=O)N(CCC#N)CCC#N",
"C1=CC=C(C=C1)CNC(=O)C2=C(NC(=S)N2)Br",
"C1=C(SC=C1C(=O)N(CCC#N)CCC#N)Br",
"C1=C(SC(=C1)Br)C(=O)N(CCC#N)CCC#N",
"CC(=O)C1=CC(=C(C=C1)N=C(NC#N)SC)Br",
"C1=CC=C(C(=C1)NC(=O)CN2C=CSC2=N)Br",
"CN1C(=C(N=N1)Br)C(=O)C2=CC=C(C=C2)SC",
"C... | [
0.09512396156787872,
0.09333503246307373,
0.08388210833072662,
0.08200783282518387,
0.0777871236205101,
0.07412437349557877,
0.07250954955816269,
0.07016578316688538,
0.06642824411392212,
0.06635895371437073,
0.06617982685565948,
0.06605110317468643,
0.06557800620794296,
0.0632861107587814... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,437 | test | CC1SC(N/N=C/c2cc(Br)ccc2)=NC1=O | [M-H]- | null | null | 309.96552 | 30 | null | null | 3 | 868 | 0.093444 | C1=CSC(=C1Br)C(=O)N(CCC#N)CCC#N | 0.108799 | [
"C1=CSC(=C1Br)C(=O)N(CCC#N)CCC#N",
"C1=C(SC=C1C(=O)N(CCC#N)CCC#N)Br",
"CC1SC(N/N=C/c2cc(Br)ccc2)=NC1=O",
"C1=C(SC(=C1)Br)C(=O)N(CCC#N)CCC#N",
"CC(=O)C1=CC(=C(C=C1)N=C(NC#N)SC)Br",
"C1=CC=C(C=C1)CNC(=O)C2=C(NC(=S)N2)Br",
"C1=CC=C(C(=C1)NC(=O)CN2C=CSC2=N)Br",
"CC(=O)C1=CC(=C(C=C1)Br)N=C(NC#N)SC",
"CN1... | [
0.1087988018989563,
0.09458606690168381,
0.09344400465488434,
0.0925646722316742,
0.08806044608354568,
0.0873166173696518,
0.08117784559726715,
0.08115016669034958,
0.07810750603675842,
0.07747606188058853,
0.07618347555398941,
0.07448241114616394,
0.07407504320144653,
0.07404391467571259,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,438 | test | CC1SC(N/N=C/c2cc(Br)ccc2)=NC1=O | [M-H]- | null | null | 309.96552 | 20 | null | null | 1 | 868 | 0.09638 | CC1SC(N/N=C/c2cc(Br)ccc2)=NC1=O | 0.09638 | [
"CC1SC(N/N=C/c2cc(Br)ccc2)=NC1=O",
"C1=CSC(=C1Br)C(=O)N(CCC#N)CCC#N",
"C1=CC=C(C=C1)CNC(=O)C2=C(NC(=S)N2)Br",
"C1=C(SC=C1C(=O)N(CCC#N)CCC#N)Br",
"C1=C(SC(=C1)Br)C(=O)N(CCC#N)CCC#N",
"C1=CC=C(C(=C1)NC(=O)CN2C=CSC2=N)Br",
"CSCCOC1=CN2C(=C(C=N2)C#N)C(=C1)Br",
"CN1C(=C(N=N1)Br)C(=O)C2=CC=C(C=C2)SC",
"CC... | [
0.09638003259897232,
0.08578252792358398,
0.08262747526168823,
0.07524947077035904,
0.0704861730337143,
0.07002411037683487,
0.06732416152954102,
0.06731511652469635,
0.06714238971471786,
0.06483195722103119,
0.06406555324792862,
0.06346363574266434,
0.06274456530809402,
0.0617806352674961... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,439 | test | CC1SC(N/N=C/c2cc(Br)ccc2)=NC1=O | [M+H]+ | null | null | 311.98007 | 20 | null | null | 1 | 868 | 0.105883 | CC1SC(N/N=C/c2cc(Br)ccc2)=NC1=O | 0.105883 | [
"CC1SC(N/N=C/c2cc(Br)ccc2)=NC1=O",
"C1=CC=C(C=C1)CNC(=O)C2=C(NC(=S)N2)Br",
"C1=CSC(=C1Br)C(=O)N(CCC#N)CCC#N",
"CC1=NC(=NN1)SC2=C(C=C(C=C2)C(=O)C)Br",
"CSCCOC1=CN2C(=C(C=N2)C#N)C(=C1)Br",
"C1=CC=C(C(=C1)NC(=O)CN2C=CSC2=N)Br",
"CN1C(=C(N=N1)Br)C(=O)C2=CC=C(C=C2)SC",
"CC1=CC2=C(C=C(S2)C(=O)N=C(N)N)C(=C1)... | [
0.10588348656892776,
0.08663229644298553,
0.07887871563434601,
0.07387149333953857,
0.07304473966360092,
0.07297052443027496,
0.07118162512779236,
0.07027123123407364,
0.06916876882314682,
0.06892990320920944,
0.06867668777704239,
0.06856830418109894,
0.06794752925634384,
0.066868022084236... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,440 | test | CC1SC(N/N=C/c2cc(Br)ccc2)=NC1=O | [M+H]+ | null | null | 311.98007 | 20 | null | null | 1 | 868 | 0.108573 | CC1SC(N/N=C/c2cc(Br)ccc2)=NC1=O | 0.108573 | [
"CC1SC(N/N=C/c2cc(Br)ccc2)=NC1=O",
"C1=CC=C(C=C1)CNC(=O)C2=C(NC(=S)N2)Br",
"C1=CSC(=C1Br)C(=O)N(CCC#N)CCC#N",
"CSCCOC1=CN2C(=C(C=N2)C#N)C(=C1)Br",
"CC1=NC(=NN1)SC2=C(C=C(C=C2)C(=O)C)Br",
"C1=CC=C(C(=C1)NC(=O)CN2C=CSC2=N)Br",
"C1=C(SC=C1C(=O)N(CCC#N)CCC#N)Br",
"CN1C(=C(N=N1)Br)C(=O)C2=CC=C(C=C2)SC",
... | [
0.10857287794351578,
0.08970581740140915,
0.0859825536608696,
0.07709082961082458,
0.07679615914821625,
0.07672315835952759,
0.07566813379526138,
0.07470288872718811,
0.07243317365646362,
0.07192423939704895,
0.07183516025543213,
0.07180926203727722,
0.07030465453863144,
0.0701878666877746... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,441 | test | CC1SC(N/N=C/c2cc(Br)ccc2)=NC1=O | [M+H]+ | null | null | 311.98007 | 30 | null | null | 1 | 868 | 0.102283 | CC1SC(N/N=C/c2cc(Br)ccc2)=NC1=O | 0.102283 | [
"CC1SC(N/N=C/c2cc(Br)ccc2)=NC1=O",
"C1=CC=C(C=C1)CNC(=O)C2=C(NC(=S)N2)Br",
"C1=CSC(=C1Br)C(=O)N(CCC#N)CCC#N",
"CSCCOC1=CN2C(=C(C=N2)C#N)C(=C1)Br",
"C1=CC=C(C(=C1)NC(=O)CN2C=CSC2=N)Br",
"CN1C(=C(N=N1)Br)C(=O)C2=CC=C(C=C2)SC",
"CC1=NC(=NN1)SC2=C(C=C(C=C2)C(=O)C)Br",
"CN1C(=C(N=N1)Br)C(=O)C2=CC=CC=C2SC",... | [
0.10228270292282104,
0.08372480422258377,
0.07692966610193253,
0.07473922520875931,
0.07250924408435822,
0.06873738020658493,
0.06769899278879166,
0.06671761721372604,
0.06516140699386597,
0.06495601683855057,
0.06409890204668045,
0.06379920244216919,
0.06340739130973816,
0.062615901231765... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,442 | test | CC1SC(N/N=C/c2cc(Br)ccc2)=NC1=O | [M+H]+ | null | null | 311.98007 | 20 | null | null | 1 | 868 | 0.106863 | CC1SC(N/N=C/c2cc(Br)ccc2)=NC1=O | 0.106863 | [
"CC1SC(N/N=C/c2cc(Br)ccc2)=NC1=O",
"C1=CC=C(C=C1)CNC(=O)C2=C(NC(=S)N2)Br",
"C1=CSC(=C1Br)C(=O)N(CCC#N)CCC#N",
"C1=C(SC=C1C(=O)N(CCC#N)CCC#N)Br",
"C1=CC=C(C(=C1)NC(=O)CN2C=CSC2=N)Br",
"CSCCOC1=CN2C(=C(C=N2)C#N)C(=C1)Br",
"CC1=NC(=NN1)SC2=C(C=C(C=C2)C(=O)C)Br",
"CN1C(=C(N=N1)Br)C(=O)C2=CC=C(C=C2)SC",
... | [
0.1068626269698143,
0.08960533142089844,
0.08892397582530975,
0.07838708907365799,
0.07758933305740356,
0.07704368233680725,
0.07635582983493805,
0.07475271821022034,
0.07334814965724945,
0.07319268584251404,
0.07218775153160095,
0.07151581346988678,
0.07149802148342133,
0.0711340159177780... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,443 | test | C/C(=N\NC1=NC(=O)CS1)c1ccc(Br)cc1 | [M-H]- | null | null | 309.96552 | 20 | null | null | 6 | 868 | 0.070508 | C1=CSC(=C1Br)C(=O)N(CCC#N)CCC#N | 0.087074 | [
"C1=CSC(=C1Br)C(=O)N(CCC#N)CCC#N",
"C1=CC=C(C=C1)CNC(=O)C2=C(NC(=S)N2)Br",
"C1=C(SC=C1C(=O)N(CCC#N)CCC#N)Br",
"C1=C(SC(=C1)Br)C(=O)N(CCC#N)CCC#N",
"C1=CC=C(C(=C1)NC(=O)CN2C=CSC2=N)Br",
"C/C(=N\\NC1=NC(=O)CS1)c1ccc(Br)cc1",
"CN1C(=C(N=N1)Br)C(=O)C2=CC=C(C=C2)SC",
"CC(=O)C1=CC(=C(C=C1)N=C(NC#N)SC)Br",
... | [
0.08707365393638611,
0.08404368907213211,
0.07682185620069504,
0.07189124822616577,
0.07154396176338196,
0.07050793617963791,
0.06949540227651596,
0.06828998029232025,
0.06734628230333328,
0.06644017994403839,
0.06597790122032166,
0.06457343697547913,
0.06444454193115234,
0.063988864421844... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,444 | test | C/C(=N\NC1=NC(=O)CS1)c1ccc(Br)cc1 | [M-H]- | null | null | 309.96552 | 20 | null | null | 7 | 868 | 0.066714 | C1=CSC(=C1Br)C(=O)N(CCC#N)CCC#N | 0.082587 | [
"C1=CSC(=C1Br)C(=O)N(CCC#N)CCC#N",
"C1=CC=C(C=C1)CNC(=O)C2=C(NC(=S)N2)Br",
"C1=C(SC=C1C(=O)N(CCC#N)CCC#N)Br",
"C1=CC=C(C(=C1)NC(=O)CN2C=CSC2=N)Br",
"C1=C(SC(=C1)Br)C(=O)N(CCC#N)CCC#N",
"CN1C(=C(N=N1)Br)C(=O)C2=CC=C(C=C2)SC",
"C/C(=N\\NC1=NC(=O)CS1)c1ccc(Br)cc1",
"CSCCOC1=CN2C(=C(C=N2)C#N)C(=C1)Br",
... | [
0.08258716762065887,
0.08244670182466507,
0.0726657509803772,
0.06946780532598495,
0.0676160380244255,
0.06724555790424347,
0.0667136013507843,
0.0657169371843338,
0.06476691365242004,
0.0644824355840683,
0.06430123746395111,
0.06341071426868439,
0.06306208670139313,
0.06223998963832855,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,445 | test | C/C(=N\NC1=NC(=O)CS1)c1ccc(Br)cc1 | [M-H]- | null | null | 309.96552 | 45 | null | null | 6 | 868 | 0.077272 | C1=CSC(=C1Br)C(=O)N(CCC#N)CCC#N | 0.090993 | [
"C1=CSC(=C1Br)C(=O)N(CCC#N)CCC#N",
"C1=CC=C(C=C1)CNC(=O)C2=C(NC(=S)N2)Br",
"C1=CC=C(C(=C1)NC(=O)CN2C=CSC2=N)Br",
"CN1C(=C(N=N1)Br)C(=O)C2=CC=C(C=C2)SC",
"C1=C(SC=C1C(=O)N(CCC#N)CCC#N)Br",
"C/C(=N\\NC1=NC(=O)CS1)c1ccc(Br)cc1",
"CSCCOC1=CN2C(=C(C=N2)C#N)C(=C1)Br",
"CN1C(=C(N=N1)Br)C(=O)C2=CC=CC=C2SC",
... | [
0.0909925177693367,
0.09092438220977783,
0.0815570056438446,
0.07938797771930695,
0.07918358594179153,
0.07727180421352386,
0.07629616558551788,
0.07596318423748016,
0.07504939287900925,
0.07401569932699203,
0.07322296500205994,
0.07288765907287598,
0.07226022332906723,
0.07157982140779495... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,446 | test | C/C(=N\NC1=NC(=O)CS1)c1ccc(Br)cc1 | [M-H]- | null | null | 309.96552 | 60 | null | null | 4 | 868 | 0.109938 | C1=CSC(=C1Br)C(=O)N(CCC#N)CCC#N | 0.12824 | [
"C1=CSC(=C1Br)C(=O)N(CCC#N)CCC#N",
"C1=C(SC=C1C(=O)N(CCC#N)CCC#N)Br",
"C1=C(SC(=C1)Br)C(=O)N(CCC#N)CCC#N",
"C/C(=N\\NC1=NC(=O)CS1)c1ccc(Br)cc1",
"CC(=O)C1=CC(=C(C=C1)N=C(NC#N)SC)Br",
"CC(=O)C1=CC(=C(C=C1)Br)N=C(NC#N)SC",
"C1=CC=C(C=C1)CNC(=O)C2=C(NC(=S)N2)Br",
"C#CCOC1=C(C=C(C=C1)C=NNC(=S)N)Br",
"C1... | [
0.12824013829231262,
0.11363346874713898,
0.11169035732746124,
0.10993834584951401,
0.10258576273918152,
0.09646059572696686,
0.09537642449140549,
0.09292236715555191,
0.09185723960399628,
0.09041157364845276,
0.08910393714904785,
0.08887498080730438,
0.08879419416189194,
0.087097555398941... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
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