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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
503,447 | test | C/C(=N\NC1=NC(=O)CS1)c1ccc(Br)cc1 | [M-H]- | null | null | 309.96552 | 20 | null | null | 7 | 868 | 0.064443 | C1=CC=C(C=C1)CNC(=O)C2=C(NC(=S)N2)Br | 0.080949 | [
"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",
"CN1C(=C(N=N1)Br)C(=O)C2=CC=C(C=C2)SC",
"C1=C(SC(=C1)Br)C(=O)N(CCC#N)CCC#N",
"C/C(=N\\NC1=NC(=O)CS1)c1ccc(Br)cc1",
"CSCCOC1=CN2C(=C(C=N2)C#N)C(=C1)Br",
... | [
0.08094906061887741,
0.08006737381219864,
0.07023917138576508,
0.06784381717443466,
0.06538644433021545,
0.06524062156677246,
0.06444251537322998,
0.06404092907905579,
0.06328240036964417,
0.06277716159820557,
0.06205527111887932,
0.06193084269762039,
0.0616532601416111,
0.0605409294366836... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,448 | test | CC1SC(N/N=C/c2cccc(Br)c2)=NC1=O | [M-H]- | null | null | 309.96552 | 20 | null | null | 1 | 868 | 0.098455 | CC1SC(N/N=C/c2cccc(Br)c2)=NC1=O | 0.098455 | [
"CC1SC(N/N=C/c2cccc(Br)c2)=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=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",
"CC(=O)C1=CC(=C(C=C1)N=C(NC#N)SC)Br",
"C... | [
0.09845495223999023,
0.08578643202781677,
0.08414988219738007,
0.0757654458284378,
0.07106249779462814,
0.07057055830955505,
0.06925461441278458,
0.06805102527141571,
0.06742514669895172,
0.06668834388256073,
0.06625694036483765,
0.06524812430143356,
0.06485027819871902,
0.0638459250330925... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,449 | test | CC1SC(N/N=C/c2cccc(Br)c2)=NC1=O | [M-H]- | null | null | 309.96552 | 20 | null | null | 1 | 868 | 0.097853 | CC1SC(N/N=C/c2cccc(Br)c2)=NC1=O | 0.097853 | [
"CC1SC(N/N=C/c2cccc(Br)c2)=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=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",
"CC(=O)C1=CC(=C(C=C1)N=C(NC#N)SC)Br",
"C... | [
0.09785334020853043,
0.08575721085071564,
0.08373256772756577,
0.07562029361724854,
0.07082804292440414,
0.07055802643299103,
0.06871959567070007,
0.06764400750398636,
0.06730469316244125,
0.0660235583782196,
0.06592842936515808,
0.06461967527866364,
0.06397274136543274,
0.0638083294034004... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,450 | test | CC1SC(N/N=C/c2cccc(Br)c2)=NC1=O | [M-H]- | null | null | 309.96552 | 60 | null | null | 4 | 868 | 0.092955 | C1=CSC(=C1Br)C(=O)N(CCC#N)CCC#N | 0.112021 | [
"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",
"CC1SC(N/N=C/c2cccc(Br)c2)=NC1=O",
"C1=CC=C(C=C1)CNC(=O)C2=C(NC(=S)N2)Br",
"CC(=O)C1=CC(=C(C=C1)N=C(NC#N)SC)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",
"C#C... | [
0.11202064901590347,
0.0986543595790863,
0.0960499718785286,
0.0929553285241127,
0.08882015943527222,
0.08873547613620758,
0.08195893466472626,
0.0816497653722763,
0.0802670419216156,
0.07872728258371353,
0.07709766924381256,
0.0762549564242363,
0.07522217184305191,
0.07479657232761383,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,451 | test | CC1SC(N/N=C/c2cccc(Br)c2)=NC1=O | [M-H]- | null | null | 309.96552 | 30 | null | null | 1 | 868 | 0.099661 | CC1SC(N/N=C/c2cccc(Br)c2)=NC1=O | 0.099661 | [
"CC1SC(N/N=C/c2cccc(Br)c2)=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",
"CN1C(=C(N=N1)Br)C(=O)C2=CC=C(C=C2)SC",
"CSCCOC1=CN2C(=C(C=N2)C#N)C(=C1)Br",
"C1=C(SC(=C1)Br)C(=O)N(CCC#N)CCC#N",
"CN... | [
0.09966118633747101,
0.0857769176363945,
0.08569547533988953,
0.07488521188497543,
0.07380220293998718,
0.0710245817899704,
0.07049635797739029,
0.07023995369672775,
0.06879930198192596,
0.06759273260831833,
0.06747761368751526,
0.06675129383802414,
0.06583185493946075,
0.06566905230283737... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,452 | test | CC1SC(N/N=C/c2cccc(Br)c2)=NC1=O | [M-H]- | null | null | 309.96552 | 20 | null | null | 1 | 868 | 0.096194 | CC1SC(N/N=C/c2cccc(Br)c2)=NC1=O | 0.096194 | [
"CC1SC(N/N=C/c2cccc(Br)c2)=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=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",
"CSCCOC1=CN2C(=C(C=N2)C#N)C(=C1)Br",
"CC... | [
0.09619441628456116,
0.0827619656920433,
0.0822228193283081,
0.07279831916093826,
0.0690334290266037,
0.06776660680770874,
0.06662362813949585,
0.06568415462970734,
0.06451164931058884,
0.06413855403661728,
0.0640920028090477,
0.06324447691440582,
0.062440551817417145,
0.06212812662124634,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,453 | test | C/C(=N\NC1=NC(=O)CS1)c1ccc(Br)cc1 | [M+H]+ | null | null | 311.98007 | 20 | null | null | 4 | 868 | 0.088476 | C1=CSC(=C1Br)C(=O)N(CCC#N)CCC#N | 0.100196 | [
"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",
"C/C(=N\\NC1=NC(=O)CS1)c1ccc(Br)cc1",
"CSCCOC1=CN2C(=C(C=N2)C#N)C(=C1)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",
... | [
0.1001957505941391,
0.09492669254541397,
0.08867263048887253,
0.08847616612911224,
0.08540275692939758,
0.08345739543437958,
0.08340621739625931,
0.08132409304380417,
0.08106972277164459,
0.07856294512748718,
0.07773659378290176,
0.07724066823720932,
0.07664842903614044,
0.0747981518507003... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,454 | test | C/C(=N\NC1=NC(=O)CS1)c1ccc(Br)cc1 | [M+H]+ | null | null | 311.98007 | 20 | null | null | 4 | 868 | 0.083566 | C1=CSC(=C1Br)C(=O)N(CCC#N)CCC#N | 0.096003 | [
"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",
"C/C(=N\\NC1=NC(=O)CS1)c1ccc(Br)cc1",
"C1=CC=C(C(=C1)NC(=O)CN2C=CSC2=N)Br",
"CSCCOC1=CN2C(=C(C=N2)C#N)C(=C1)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",
... | [
0.09600301831960678,
0.09361494332551956,
0.08470634371042252,
0.08356563746929169,
0.08212443441152573,
0.08106109499931335,
0.07966887950897217,
0.07961549609899521,
0.07724712789058685,
0.07717254757881165,
0.07655712962150574,
0.07572417706251144,
0.07511162757873535,
0.073084197938442... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,455 | test | C/C(=N\NC1=NC(=O)CS1)c1ccc(Br)cc1 | [M+H]+ | null | null | 311.98007 | 60 | null | null | 3 | 868 | 0.092765 | C1=CSC(=C1Br)C(=O)N(CCC#N)CCC#N | 0.104061 | [
"C1=CSC(=C1Br)C(=O)N(CCC#N)CCC#N",
"C1=CC=C(C=C1)CNC(=O)C2=C(NC(=S)N2)Br",
"C/C(=N\\NC1=NC(=O)CS1)c1ccc(Br)cc1",
"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",
"CSCCOC1=CN2C(=C(C=N2)C#N)C(=C1)Br",
"C1=CC=C(C(=C1)NC(=O)CN2C=CSC2=N)Br",
"C... | [
0.10406104475259781,
0.09483876079320908,
0.09276506304740906,
0.0919368639588356,
0.08711397647857666,
0.08461709320545197,
0.08459937572479248,
0.0835014060139656,
0.08096755295991898,
0.07849235832691193,
0.07840611040592194,
0.07812541723251343,
0.07698584347963333,
0.0754835456609726,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,456 | test | C/C(=N\NC1=NC(=O)CS1)c1ccc(Br)cc1 | [M+H]+ | null | null | 311.98007 | 30 | null | null | 5 | 868 | 0.079124 | C1=CC=C(C=C1)CNC(=O)C2=C(NC(=S)N2)Br | 0.092209 | [
"C1=CC=C(C=C1)CNC(=O)C2=C(NC(=S)N2)Br",
"C1=CSC(=C1Br)C(=O)N(CCC#N)CCC#N",
"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/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",
"C1=C(SC=C1C(=O)N(CCC#N)CCC#N)Br",
... | [
0.09220905601978302,
0.08903888612985611,
0.08296959102153778,
0.07937906682491302,
0.07912438362836838,
0.07862523198127747,
0.07694646716117859,
0.07680834829807281,
0.07510893791913986,
0.07303877919912338,
0.07289978116750717,
0.07261402904987335,
0.07158683240413666,
0.071431115269660... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,457 | test | C/C(=N\NC1=NC(=O)CS1)c1ccc(Br)cc1 | [M+H]+ | null | null | 311.98007 | 20 | null | null | 8 | 868 | 0.074932 | C1=CC=C(C=C1)CNC(=O)C2=C(NC(=S)N2)Br | 0.090745 | [
"C1=CC=C(C=C1)CNC(=O)C2=C(NC(=S)N2)Br",
"C1=CSC(=C1Br)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",
"CC1=NC(=NN1)SC2=C(C=C(C=C2)C(=O)C)Br",
"CN1C(=C(N=N1)Br)C(=O)C2=CC=CC=C2SC",
"C/C(=N\\NC1=NC(=O)CS1)c1ccc(Br)cc... | [
0.0907450020313263,
0.08513695001602173,
0.08062094449996948,
0.07725970447063446,
0.0763193890452385,
0.07535620033740997,
0.07526761293411255,
0.07493158429861069,
0.0741126760840416,
0.07390797138214111,
0.07294126600027084,
0.07152873277664185,
0.07119782269001007,
0.07057835161685944,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,458 | test | O=C(O)C1CC(=O)N(c2ccccc2Br)C1 | [M-H]- | null | null | 281.97713 | 20 | null | null | 34 | 1,417 | 0.115727 | COC(=O)CC1=CC(=O)N(C(=C1)Br)CC#C | 0.129122 | [
"COC(=O)CC1=CC(=O)N(C(=C1)Br)CC#C",
"CCOC(=O)CC#CC1=C(C=CC(=N1)Br)O",
"C1=CC(=CC=C1CBr)OCC(=O)OCC#N",
"C1=CC(=C(C=C1C(C(=O)O)O)CCC#N)Br",
"CCOC(=O)C1=CC(=C(C(=C1)C#N)O)CBr",
"CCOC(=O)C1=CC(=CC(=C1C#N)CBr)O",
"COC(=O)C1=CC(=CC(=N1)CBr)OCC#C",
"CCOC(=O)C1=C(C=CC(=C1C#N)CBr)O",
"CCOC(=O)C1=C(C=C(C(=C1)... | [
0.12912192940711975,
0.12748035788536072,
0.12726010382175446,
0.12669920921325684,
0.12614645063877106,
0.1250694990158081,
0.12493056803941727,
0.12491419911384583,
0.12416929006576538,
0.12382402271032333,
0.12323519587516785,
0.12229212373495102,
0.12224188446998596,
0.1211852356791496... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,459 | test | O=C(O)C1CC(=O)N(c2ccccc2Br)C1 | [M-H]- | null | null | 281.97713 | 20 | null | null | 56 | 1,417 | 0.118831 | C1=CC(=CC=C1CBr)OCC(=O)OCC#N | 0.136508 | [
"C1=CC(=CC=C1CBr)OCC(=O)OCC#N",
"CCOC(=O)C1=CC(=C(C(=C1)C#N)O)CBr",
"COC(=O)CC1=CC(=O)N(C(=C1)Br)CC#C",
"COC(=O)C1=CC(=CC(=N1)CBr)OCC#C",
"CCOC(=O)CC#CC1=C(C=CC(=N1)Br)O",
"CCOC(=O)C1=CC(=CC(=C1C#N)CBr)O",
"CCOC(=O)C1=C(C=C(C(=C1)C#N)CBr)O",
"CCOC(=O)C1=C(C=CC(=C1C#N)CBr)O",
"CCOC(=O)C1=CC(=C(C=C1CB... | [
0.13650766015052795,
0.13417382538318634,
0.133797749876976,
0.1335306465625763,
0.13308678567409515,
0.13291257619857788,
0.13205714523792267,
0.13185182213783264,
0.13134810328483582,
0.13044430315494537,
0.13018390536308289,
0.12975849211215973,
0.1288859099149704,
0.1287868618965149,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,460 | test | O=C(O)C1CC(=O)N(c2ccccc2Br)C1 | [M-H]- | null | null | 281.97713 | 60 | null | null | 235 | 1,417 | 0.10857 | CCOC(=O)CC#CC1=C(C=CC(=N1)Br)O | 0.149464 | [
"CCOC(=O)CC#CC1=C(C=CC(=N1)Br)O",
"CCOC(=O)C1=CC(=C(C(=C1)C#N)O)CBr",
"C1=CC(=CC=C1CBr)OCC(=O)OCC#N",
"CCOC(=O)C1=CC(=CC(=C1C#N)CBr)O",
"CCOC(=O)C1=C(C=C(C(=C1)C#N)CBr)O",
"COC(=O)CC1=CC(=O)N(C(=C1)Br)CC#C",
"COC(=O)C1=CC(=CC(=N1)CBr)OCC#C",
"CCOC(=O)C1=CC(=C(C=C1CBr)C#N)O",
"CCOC(=O)C1=C(C=CC(=C1C#... | [
0.14946424961090088,
0.1493445187807083,
0.14930644631385803,
0.1472000777721405,
0.14672185480594635,
0.14620709419250488,
0.14571210741996765,
0.14540068805217743,
0.1449393779039383,
0.14491994678974152,
0.14317212998867035,
0.14278775453567505,
0.1423078179359436,
0.14224860072135925,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,461 | test | O=C(O)C1CC(=O)N(c2ccccc2Br)C1 | [M-H]- | null | null | 281.97713 | 30 | null | null | 78 | 1,417 | 0.121408 | C1=CC(=CC=C1CBr)OCC(=O)OCC#N | 0.145051 | [
"C1=CC(=CC=C1CBr)OCC(=O)OCC#N",
"COC(=O)C1=CC(=CC(=N1)CBr)OCC#C",
"COC(=O)CC1=CC(=O)N(C(=C1)Br)CC#C",
"CCOC(=O)C1=CC(=C(C(=C1)C#N)O)CBr",
"CCOC(=O)CC#CC1=C(C=CC(=N1)Br)O",
"CCOC(=O)C1=CC(=CC(=C1C#N)CBr)O",
"CCOC(=O)C1=C(C=C(C(=C1)C#N)CBr)O",
"CCOC(=O)C1=CC(=C(C=C1CBr)C#N)O",
"CCOC(=O)C1=C(C=CC(=C1C#... | [
0.1450510323047638,
0.1420728862285614,
0.1393750011920929,
0.13901405036449432,
0.13793808221817017,
0.13790534436702728,
0.13621969521045685,
0.13598677515983582,
0.1359226405620575,
0.13540977239608765,
0.13513904809951782,
0.13381919264793396,
0.13379813730716705,
0.13323092460632324,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,462 | test | O=C(O)C1CC(=O)N(c2ccccc2Br)C1 | [M-H]- | null | null | 281.97713 | 20 | null | null | 8 | 1,417 | 0.120492 | COC(=O)CC1=CC(=O)N(C(=C1)Br)CC#C | 0.124249 | [
"COC(=O)CC1=CC(=O)N(C(=C1)Br)CC#C",
"COC(=O)C1C(=C2C(=O)CC=CC2=CN1)Br",
"C1=CC(=CC=C1CBr)OCC(=O)OCC#N",
"COC1=C(C=C2C(=C1C#N)OCCCO2)Br",
"C1=CC(=C(C=C1C(C(=O)O)O)CCC#N)Br",
"COC(=O)C1=CC(=CC(=N1)CBr)OCC#C",
"CC(C=O)C1(C2=C(C=CC=C2Br)NC1=O)O",
"O=C(O)C1CC(=O)N(c2ccccc2Br)C1",
"CCOC(=O)CC#CC1=C(C=CC(=... | [
0.12424926459789276,
0.12374970316886902,
0.12367129325866699,
0.12355349957942963,
0.12318108975887299,
0.12165296822786331,
0.12103661894798279,
0.12049247324466705,
0.11972250044345856,
0.11871787905693054,
0.11793427169322968,
0.11765797436237335,
0.11752484738826752,
0.115800999104976... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,463 | test | O=C(O)C1CC(=O)N(c2ccccc2Br)C1 | [M-H]- | null | null | 281.97713 | 20 | null | null | 8 | 1,417 | 0.120754 | COC(=O)CC1=CC(=O)N(C(=C1)Br)CC#C | 0.125302 | [
"COC(=O)CC1=CC(=O)N(C(=C1)Br)CC#C",
"COC1=C(C=C2C(=C1C#N)OCCCO2)Br",
"COC(=O)C1C(=C2C(=O)CC=CC2=CN1)Br",
"C1=CC(=CC=C1CBr)OCC(=O)OCC#N",
"C1=CC(=C(C=C1C(C(=O)O)O)CCC#N)Br",
"CC(C=O)C1(C2=C(C=CC=C2Br)NC1=O)O",
"COC(=O)C1=CC(=CC(=N1)CBr)OCC#C",
"O=C(O)C1CC(=O)N(c2ccccc2Br)C1",
"CCOC(=O)CC#CC1=C(C=CC(=... | [
0.1253024935722351,
0.12486879527568817,
0.12460283935070038,
0.1245751678943634,
0.1243923082947731,
0.12262248992919922,
0.12252452224493027,
0.12075380235910416,
0.12062187492847443,
0.11940266937017441,
0.1183289885520935,
0.11808525025844574,
0.11792100220918655,
0.11614526063203812,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,464 | test | O=C(O)C1CC(=O)N(c2ccccc2Br)C1 | [M-H]- | null | null | 281.97713 | 30 | null | null | 91 | 1,417 | 0.12166 | C1=CC(=CC=C1CBr)OCC(=O)OCC#N | 0.146459 | [
"C1=CC(=CC=C1CBr)OCC(=O)OCC#N",
"COC(=O)C1=CC(=CC(=N1)CBr)OCC#C",
"COC(=O)CC1=CC(=O)N(C(=C1)Br)CC#C",
"CCOC(=O)C1=CC(=C(C(=C1)C#N)O)CBr",
"CCOC(=O)CC#CC1=C(C=CC(=N1)Br)O",
"CCOC(=O)C1=CC(=CC(=C1C#N)CBr)O",
"CCOC(=O)C1=C(C=C(C(=C1)C#N)CBr)O",
"CCOC(=O)C1=C(C=CC(=C1C#N)CBr)O",
"CCOC(=O)C1=CC(=C(C=C1CB... | [
0.14645926654338837,
0.14342033863067627,
0.14132800698280334,
0.14003871381282806,
0.1398044377565384,
0.13893580436706543,
0.13719022274017334,
0.13695672154426575,
0.136796236038208,
0.13635097444057465,
0.13607679307460785,
0.13553699851036072,
0.13516831398010254,
0.13516512513160706,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,465 | test | O=C(O)C1CC(=O)N(c2ccccc2Br)C1 | [M-H]- | null | null | 281.97713 | 60 | null | null | 251 | 1,417 | 0.108774 | CCOC(=O)CC#CC1=C(C=CC(=N1)Br)O | 0.151714 | [
"CCOC(=O)CC#CC1=C(C=CC(=N1)Br)O",
"C1=CC(=CC=C1CBr)OCC(=O)OCC#N",
"CCOC(=O)C1=CC(=C(C(=C1)C#N)O)CBr",
"COC(=O)CC1=CC(=O)N(C(=C1)Br)CC#C",
"CCOC(=O)C1=CC(=CC(=C1C#N)CBr)O",
"CCOC(=O)C1=C(C=C(C(=C1)C#N)CBr)O",
"COC(=O)C1=CC(=CC(=N1)CBr)OCC#C",
"CCOC(=O)C1=CC(=C(C=C1CBr)C#N)O",
"CCOC(=O)C1=C(C=CC(=C1C#... | [
0.15171442925930023,
0.15065768361091614,
0.1506013125181198,
0.14848217368125916,
0.1484311819076538,
0.14793744683265686,
0.14700689911842346,
0.14639270305633545,
0.14623865485191345,
0.14604951441287994,
0.14528053998947144,
0.1442580670118332,
0.14351889491081238,
0.14339907467365265,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,466 | test | O=C(O)C1CC(=O)N(c2ccccc2Br)C1 | [M+H]+ | null | null | 283.99168 | 20 | null | null | 3 | 1,417 | 0.124784 | CN1C=C(C2=C1C(=O)C=C(C2=O)OC)CBr | 0.12668 | [
"CN1C=C(C2=C1C(=O)C=C(C2=O)OC)CBr",
"C1=CC=C2C(=C1)C(N(C2=O)CC(=O)CBr)O",
"O=C(O)C1CC(=O)N(c2ccccc2Br)C1",
"COC(=O)C1C(=C2C(=O)CC=CC2=CN1)Br",
"CC(C=O)C1(C2=C(C=CC=C2Br)NC1=O)O",
"COC1=CC2=C(C=C1)C(=O)C(=O)N2CCBr",
"C1=CC=C2C(=C1)C(=O)N(C(=O)O2)CCCBr",
"C1=CC=C2C(=C1)C(=O)C(=O)N2CC(CBr)O",
"CN1C(=O)... | [
0.12668049335479736,
0.12568727135658264,
0.12478403002023697,
0.12418843805789948,
0.12198053300380707,
0.12155519425868988,
0.12004423886537552,
0.11871694028377533,
0.11821222305297852,
0.11804676055908203,
0.11611608415842056,
0.11471015214920044,
0.11228184401988983,
0.112127289175987... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,467 | test | O=C(O)C1CC(=O)N(c2ccccc2Br)C1 | [M+H]+ | null | null | 283.99168 | 20 | null | null | 1 | 1,417 | 0.119445 | O=C(O)C1CC(=O)N(c2ccccc2Br)C1 | 0.119445 | [
"O=C(O)C1CC(=O)N(c2ccccc2Br)C1",
"COC(=O)C1C(=C2C(=O)CC=CC2=CN1)Br",
"C1=CC=C2C(=C1)C(N(C2=O)CC(=O)CBr)O",
"CN1C=C(C2=C1C(=O)C=C(C2=O)OC)CBr",
"COC1=CC2=C(C=C1)C(=O)C(=O)N2CCBr",
"C1=CC=C2C(=C1)C(=O)C(=O)N2CC(CBr)O",
"CC(C=O)C1(C2=C(C=CC=C2Br)NC1=O)O",
"COC1=C(C=C2C(=C1C#N)OCCCO2)Br",
"COC1=CC(=C2C(... | [
0.11944464594125748,
0.11551184952259064,
0.11240535974502563,
0.11044903099536896,
0.10739771276712418,
0.1057896614074707,
0.10242654383182526,
0.10151589661836624,
0.10064121335744858,
0.10019806027412415,
0.09986845403909683,
0.0997181087732315,
0.09860900044441223,
0.09754682332277298... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,468 | test | O=C(O)C1CC(=O)N(c2ccccc2Br)C1 | [M+H]+ | null | null | 283.99168 | 60 | null | null | 11 | 1,417 | 0.117298 | C1=CC=C2C(=C1)C(=O)N(C(=O)O2)CCCBr | 0.137903 | [
"C1=CC=C2C(=C1)C(=O)N(C(=O)O2)CCCBr",
"C1=CC=C2C(=C1)C(=O)OC(=O)N2CCCBr",
"C1=CC=C2C(=C1)C(=O)N(C2=O)OCCCBr",
"C1C(OC(=O)N1C(=O)C2=CC=CC=C2)CBr",
"C1=CC=C2C(=C1)C(N(C2=O)CC(=O)CBr)O",
"C1=CC(=C2C(=C1)OC(=O)N2)C(=O)CCCBr",
"COC1=CC2=C(C=C1)C(=O)C(=O)N2CCBr",
"CN1C(=O)COC2=C1C=C(C=C2)C(=O)CBr",
"CN1C2... | [
0.1379033327102661,
0.13276803493499756,
0.12824511528015137,
0.12391611188650131,
0.12286607176065445,
0.12280788272619247,
0.12272367626428604,
0.11994997411966324,
0.11981868743896484,
0.11978244036436081,
0.11729837208986282,
0.11724217236042023,
0.11718827486038208,
0.1158273369073867... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,469 | test | O=C(O)C1CC(=O)N(c2ccccc2Br)C1 | [M+H]+ | null | null | 283.99168 | 30 | null | null | 2 | 1,417 | 0.105909 | COC(=O)C1C(=C2C(=O)CC=CC2=CN1)Br | 0.105953 | [
"COC(=O)C1C(=C2C(=O)CC=CC2=CN1)Br",
"O=C(O)C1CC(=O)N(c2ccccc2Br)C1",
"CN1C=C(C2=C1C(=O)C=C(C2=O)OC)CBr",
"CC(C=O)C1(C2=C(C=CC=C2Br)NC1=O)O",
"C1=CC=C2C(=C1)C(N(C2=O)CC(=O)CBr)O",
"COC1=CC2=C(C=C1)C(=O)C(=O)N2CCBr",
"C1=CC(=C(C=C1C(C(=O)O)O)CCC#N)Br",
"CCOC(=O)C1=C(C=CC(=C1C#N)CBr)O",
"COC1=C(C=C2C(=... | [
0.10595272481441498,
0.10590892285108566,
0.09975750744342804,
0.09875357896089554,
0.09702063351869583,
0.09236767888069153,
0.09224371612071991,
0.09198196977376938,
0.09196413308382034,
0.09186144918203354,
0.09069553017616272,
0.09054675698280334,
0.08949626237154007,
0.089356102049350... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,470 | test | O=C(O)C1CC(=O)N(c2ccccc2Br)C1 | [M+H]+ | null | null | 283.99168 | 20 | null | null | 2 | 1,417 | 0.098212 | COC(=O)C1C(=C2C(=O)CC=CC2=CN1)Br | 0.098421 | [
"COC(=O)C1C(=C2C(=O)CC=CC2=CN1)Br",
"O=C(O)C1CC(=O)N(c2ccccc2Br)C1",
"CC(C=O)C1(C2=C(C=CC=C2Br)NC1=O)O",
"CC(C)C(=O)N1C2=C(C=C(C=C2)Br)OC1=O",
"CN1C=C(C2=C1C(=O)C=C(C2=O)OC)CBr",
"COC1=C(C=C2C(=C1C#N)OCCCO2)Br",
"CC(CON1C(=O)C2=CC=CC=C2C1=O)Br",
"C1=CC(=C(C=C1C(C(=O)O)O)CCC#N)Br",
"C1=CC=C2C(=C1)C(N... | [
0.09842102974653244,
0.09821189939975739,
0.09152291715145111,
0.08652769029140472,
0.0858846977353096,
0.08310215175151825,
0.082970529794693,
0.08236881345510483,
0.08151412755250931,
0.08148281276226044,
0.07996313273906708,
0.07943438738584518,
0.07885821163654327,
0.07874605059623718,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,471 | test | Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O | [M-H]- | null | null | 310.0171 | 20 | null | null | 1 | 179 | 0.124425 | Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O | 0.124425 | [
"Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O",
"CN1C(=NC(=O)C(=O)N1)SC2=C(C=C(C=C2)Cl)C(=N)N",
"CC(=O)N1C2=C(C=C(C=C2)Cl)C(=C1O)N=NC(=S)NN",
"CN1C(=NC(=O)C(=O)N1)SC2=C(C=C(C=C2)C(=N)N)Cl",
"CN1C(=NC(=O)C(=O)N1)SC2=CC(=C(C=C2)C(=N)N)Cl",
"C1=CC(=C(C=C1C#N)S(=O)(=O)NCCN2C=CN=N2)Cl",
"C1=CC(=C(C=C1C#N)S(=O)(=O)NC... | [
0.12442535161972046,
0.10065305233001709,
0.09648633003234863,
0.0893649160861969,
0.08692265301942825,
0.08660764247179031,
0.08647006750106812,
0.08619056642055511,
0.08560726791620255,
0.0820695012807846,
0.07913444936275482,
0.07585804909467697,
0.07535499334335327,
0.0753207728266716,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,472 | test | Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O | [M-H]- | null | null | 310.0171 | 20 | null | null | 1 | 179 | 0.128863 | Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O | 0.128863 | [
"Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O",
"CN1C(=NC(=O)C(=O)N1)SC2=C(C=C(C=C2)Cl)C(=N)N",
"CC(=O)N1C2=C(C=C(C=C2)Cl)C(=C1O)N=NC(=S)NN",
"C1=CC(=C(C=C1C#N)S(=O)(=O)NCCN2C=CN=N2)Cl",
"CN1C(=NC(=O)C(=O)N1)SC2=C(C=C(C=C2)C(=N)N)Cl",
"C1=CC(=C(C=C1C#N)S(=O)(=O)NCCC2=NC=NN2)Cl",
"CC1=C(C(=CN(C1=N)C2=NC=CN2C(=O)... | [
0.1288633495569229,
0.10432527959346771,
0.10359226912260056,
0.09293259680271149,
0.09233109652996063,
0.09206867218017578,
0.09164522588253021,
0.08985442668199539,
0.0890880674123764,
0.08589372783899307,
0.08577214181423187,
0.08223600685596466,
0.08178728073835373,
0.0804540365934372,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,473 | test | Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O | [M-H]- | null | null | 310.0171 | 60 | null | null | 1 | 179 | 0.113575 | Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O | 0.113575 | [
"Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O",
"CN1C(=NC(=O)C(=O)N1)SC2=C(C=C(C=C2)Cl)C(=N)N",
"C1=CC(=C(C=C1C#N)S(=O)(=O)NCCC2=NC=NN2)Cl",
"CC(=O)N1C2=C(C=C(C=C2)Cl)C(=C1O)N=NC(=S)NN",
"CN1C(=NC(=O)C(=O)N1)SC2=C(C=C(C=C2)C(=N)N)Cl",
"C1=CC(=C(C=C1C#N)S(=O)(=O)NCCN2C=CN=N2)Cl",
"CN1C(=NC(=O)C(=O)N1)SC2=CC(=C(C... | [
0.11357485502958298,
0.09738831222057343,
0.0889514833688736,
0.08853838592767715,
0.08715689182281494,
0.08633723855018616,
0.08580505847930908,
0.08465608209371567,
0.07897275686264038,
0.07832258194684982,
0.07792100310325623,
0.07726767659187317,
0.07710987329483032,
0.0768309757113456... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,474 | test | Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O | [M-H]- | null | null | 310.0171 | 15 | null | null | 1 | 179 | 0.131784 | Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O | 0.131784 | [
"Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O",
"CN1C(=NC(=O)C(=O)N1)SC2=C(C=C(C=C2)Cl)C(=N)N",
"CC(=O)N1C2=C(C=C(C=C2)Cl)C(=C1O)N=NC(=S)NN",
"CN1C(=NC(=O)C(=O)N1)SC2=C(C=C(C=C2)C(=N)N)Cl",
"CC1=C(C(=CN(C1=N)C2=NC=CN2C(=O)S)Cl)C(=O)N",
"C1=CC(=C(C=C1C#N)S(=O)(=O)NCCN2C=CN=N2)Cl",
"CN1C(=NC(=O)C(=O)N1)SC2=CC(=C(... | [
0.13178370893001556,
0.09568698704242706,
0.09427780658006668,
0.08422519266605377,
0.08211872726678848,
0.08132147043943405,
0.08115693181753159,
0.07993481308221817,
0.07961860299110413,
0.07782293111085892,
0.07541689276695251,
0.07290197908878326,
0.06802880018949509,
0.067952483892440... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,475 | test | Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O | [M-H]- | null | null | 310.0171 | 20 | null | null | 1 | 179 | 0.136635 | Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O | 0.136635 | [
"Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O",
"CN1C(=NC(=O)C(=O)N1)SC2=C(C=C(C=C2)Cl)C(=N)N",
"CC(=O)N1C2=C(C=C(C=C2)Cl)C(=C1O)N=NC(=S)NN",
"CN1C(=NC(=O)C(=O)N1)SC2=C(C=C(C=C2)C(=N)N)Cl",
"CN1C(=NC(=O)C(=O)N1)SC2=CC(=C(C=C2)C(=N)N)Cl",
"CN1C(=NC(=O)C(=O)N1)SC2=C(C=CC(=C2)Cl)C(=N)N",
"C1=CC(=C(C=C1C#N)S(=O)(=O... | [
0.1366354525089264,
0.09775028377771378,
0.09272237867116928,
0.08690173923969269,
0.08450846374034882,
0.08320305496454239,
0.08302466571331024,
0.08238747715950012,
0.08224408328533173,
0.08080729097127914,
0.07685445249080658,
0.07389724254608154,
0.07016884535551071,
0.0699093714356422... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,476 | test | Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O | [M-H]- | null | null | 310.0171 | 20 | null | null | 1 | 179 | 0.136358 | Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O | 0.136358 | [
"Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O",
"CN1C(=NC(=O)C(=O)N1)SC2=C(C=C(C=C2)Cl)C(=N)N",
"CC(=O)N1C2=C(C=C(C=C2)Cl)C(=C1O)N=NC(=S)NN",
"CN1C(=NC(=O)C(=O)N1)SC2=C(C=C(C=C2)C(=N)N)Cl",
"CN1C(=NC(=O)C(=O)N1)SC2=CC(=C(C=C2)C(=N)N)Cl",
"CN1C(=NC(=O)C(=O)N1)SC2=C(C=CC(=C2)Cl)C(=N)N",
"C1=CC(=C(C=C1C#N)S(=O)(=O... | [
0.13635791838169098,
0.09731198847293854,
0.09215480834245682,
0.08651944994926453,
0.08412834256887436,
0.08280277997255325,
0.08253615349531174,
0.08182147145271301,
0.08178789168596268,
0.08039247244596481,
0.07637140154838562,
0.07339116930961609,
0.06974651664495468,
0.069508671760559... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,477 | test | Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O | [M-H]- | null | null | 310.0171 | 15 | null | null | 1 | 179 | 0.13175 | Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O | 0.13175 | [
"Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O",
"CN1C(=NC(=O)C(=O)N1)SC2=C(C=C(C=C2)Cl)C(=N)N",
"CC(=O)N1C2=C(C=C(C=C2)Cl)C(=C1O)N=NC(=S)NN",
"CN1C(=NC(=O)C(=O)N1)SC2=C(C=C(C=C2)C(=N)N)Cl",
"CC1=C(C(=CN(C1=N)C2=NC=CN2C(=O)S)Cl)C(=O)N",
"C1=CC(=C(C=C1C#N)S(=O)(=O)NCCN2C=CN=N2)Cl",
"CN1C(=NC(=O)C(=O)N1)SC2=CC(=C(... | [
0.13174962997436523,
0.09569277614355087,
0.09426015615463257,
0.08423095941543579,
0.08210811018943787,
0.08131168782711029,
0.08116090297698975,
0.07993928343057632,
0.07961761206388474,
0.0778232216835022,
0.07540226727724075,
0.0728825256228447,
0.06802445650100708,
0.06794341653585434... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,478 | test | Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O | [M-H]- | null | null | 310.0171 | 60 | null | null | 1 | 179 | 0.113203 | Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O | 0.113203 | [
"Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O",
"CN1C(=NC(=O)C(=O)N1)SC2=C(C=C(C=C2)Cl)C(=N)N",
"CC(=O)N1C2=C(C=C(C=C2)Cl)C(=C1O)N=NC(=S)NN",
"C1=CC(=C(C=C1C#N)S(=O)(=O)NCCC2=NC=NN2)Cl",
"CN1C(=NC(=O)C(=O)N1)SC2=C(C=C(C=C2)C(=N)N)Cl",
"C1=CC(=C(C=C1C#N)S(=O)(=O)NCCN2C=CN=N2)Cl",
"CN1C(=NC(=O)C(=O)N1)SC2=CC(=C(C... | [
0.11320258677005768,
0.0976555198431015,
0.08961272239685059,
0.08904728293418884,
0.08723275363445282,
0.08663579821586609,
0.08570437133312225,
0.08460426330566406,
0.07901905477046967,
0.07867024093866348,
0.07823824882507324,
0.07748255878686905,
0.07740998268127441,
0.0767729133367538... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,479 | test | Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O | [M+H]+ | null | null | 312.03165 | 20 | null | null | 1 | 179 | 0.118788 | Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O | 0.118788 | [
"Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O",
"CN1C(=NC(=O)C(=O)N1)SC2=C(C=C(C=C2)Cl)C(=N)N",
"CN1C(=NC(=O)C(=O)N1)SC2=CC(=C(C=C2)C(=N)N)Cl",
"CN1C(=NC(=O)C(=O)N1)SC2=C(C=C(C=C2)C(=N)N)Cl",
"CN1C(=NC(=O)C(=O)N1)SC2=C(C=CC(=C2)Cl)C(=N)N",
"CN1C(=NC(=O)C(=O)N1)SC2=C(C(=CC=C2)Cl)C(=N)N",
"CC1=C(C(=CN(C1=N)C2=NC=... | [
0.11878843605518341,
0.09655215591192245,
0.0912407711148262,
0.09026463329792023,
0.08717969805002213,
0.0832732543349266,
0.08023572713136673,
0.07368934899568558,
0.07325991243124008,
0.07147367298603058,
0.0710345059633255,
0.07095656543970108,
0.07085549086332321,
0.07066763192415237,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,480 | test | Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O | [M+H]+ | null | null | 312.03165 | 20 | null | null | 1 | 179 | 0.122548 | Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O | 0.122548 | [
"Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O",
"CN1C(=NC(=O)C(=O)N1)SC2=C(C=C(C=C2)Cl)C(=N)N",
"CN1C(=NC(=O)C(=O)N1)SC2=CC(=C(C=C2)C(=N)N)Cl",
"CN1C(=NC(=O)C(=O)N1)SC2=C(C=C(C=C2)C(=N)N)Cl",
"CN1C(=NC(=O)C(=O)N1)SC2=C(C=CC(=C2)Cl)C(=N)N",
"CN1C(=NC(=O)C(=O)N1)SC2=C(C(=CC=C2)Cl)C(=N)N",
"CC1=C(C(=CN(C1=N)C2=NC=... | [
0.1225479394197464,
0.09135762602090836,
0.08563566952943802,
0.08518081158399582,
0.08157922327518463,
0.07847391813993454,
0.07461437582969666,
0.07073349505662918,
0.0673048123717308,
0.06694778800010681,
0.06682808697223663,
0.06614233553409576,
0.06472234427928925,
0.06360635906457901... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,481 | test | Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O | [M+H]+ | null | null | 312.03165 | 60 | null | null | 1 | 179 | 0.12384 | Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O | 0.12384 | [
"Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O",
"CN1C(=NC(=O)C(=O)N1)SC2=C(C=C(C=C2)Cl)C(=N)N",
"CN1C(=NC(=O)C(=O)N1)SC2=CC(=C(C=C2)C(=N)N)Cl",
"CN1C(=NC(=O)C(=O)N1)SC2=C(C=C(C=C2)C(=N)N)Cl",
"CN1C(=NC(=O)C(=O)N1)SC2=C(C=CC(=C2)Cl)C(=N)N",
"CN1C(=NC(=O)C(=O)N1)SC2=C(C(=CC=C2)Cl)C(=N)N",
"CC1=C(C(=CN(C1=N)C2=NC=... | [
0.12384025752544403,
0.09618254750967026,
0.09216302633285522,
0.08998197317123413,
0.08838648349046707,
0.08401991426944733,
0.08013429492712021,
0.07869087159633636,
0.07650389522314072,
0.07630153745412827,
0.07578106224536896,
0.07525032758712769,
0.07342574000358582,
0.072207890450954... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,482 | test | Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O | [M+H]+ | null | null | 312.03165 | 15 | null | null | 1 | 179 | 0.103282 | Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O | 0.103282 | [
"Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O",
"CN1C(=NC(=O)C(=O)N1)SC2=C(C=C(C=C2)Cl)C(=N)N",
"CN1C(=NC(=O)C(=O)N1)SC2=C(C=C(C=C2)C(=N)N)Cl",
"CN1C(=NC(=O)C(=O)N1)SC2=CC(=C(C=C2)C(=N)N)Cl",
"CN1C(=NC(=O)C(=O)N1)SC2=C(C=CC(=C2)Cl)C(=N)N",
"CN1C(=NC(=O)C(=O)N1)SC2=C(C(=CC=C2)Cl)C(=N)N",
"CC1=C(SN=N1)C(=O)NC2=C(... | [
0.10328178107738495,
0.07266195118427277,
0.069371297955513,
0.068958580493927,
0.06399036943912506,
0.061459410935640335,
0.060426339507102966,
0.053794268518686295,
0.05179280415177345,
0.05162514001131058,
0.048519812524318695,
0.048261214047670364,
0.047171760350465775,
0.0458681546151... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,483 | test | Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O | [M+H]+ | null | null | 312.03165 | 20 | null | null | 1 | 179 | 0.104796 | Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O | 0.104796 | [
"Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O",
"CN1C(=NC(=O)C(=O)N1)SC2=C(C=C(C=C2)Cl)C(=N)N",
"CN1C(=NC(=O)C(=O)N1)SC2=C(C=C(C=C2)C(=N)N)Cl",
"CN1C(=NC(=O)C(=O)N1)SC2=CC(=C(C=C2)C(=N)N)Cl",
"CN1C(=NC(=O)C(=O)N1)SC2=C(C=CC(=C2)Cl)C(=N)N",
"CN1C(=NC(=O)C(=O)N1)SC2=C(C(=CC=C2)Cl)C(=N)N",
"CC1=C(SN=N1)C(=O)NC2=C(... | [
0.1047956645488739,
0.07637116312980652,
0.07268260419368744,
0.07240068167448044,
0.06745613366365433,
0.06491049379110336,
0.06345467269420624,
0.05788375437259674,
0.056563761085271835,
0.05534936487674713,
0.051596350967884064,
0.05086000636219978,
0.05025670677423477,
0.04898128286004... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,484 | test | Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O | [M+H]+ | null | null | 312.03165 | 20 | null | null | 1 | 179 | 0.104525 | Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O | 0.104525 | [
"Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O",
"CN1C(=NC(=O)C(=O)N1)SC2=C(C=C(C=C2)Cl)C(=N)N",
"CN1C(=NC(=O)C(=O)N1)SC2=C(C=C(C=C2)C(=N)N)Cl",
"CN1C(=NC(=O)C(=O)N1)SC2=CC(=C(C=C2)C(=N)N)Cl",
"CN1C(=NC(=O)C(=O)N1)SC2=C(C=CC(=C2)Cl)C(=N)N",
"CN1C(=NC(=O)C(=O)N1)SC2=C(C(=CC=C2)Cl)C(=N)N",
"CC1=C(SN=N1)C(=O)NC2=C(... | [
0.104525126516819,
0.07625005394220352,
0.07262039929628372,
0.072361521422863,
0.0673973560333252,
0.06485240906476974,
0.06350167840719223,
0.05791176110506058,
0.05644972622394562,
0.055334705859422684,
0.051535725593566895,
0.05097154527902603,
0.05020899325609207,
0.049040377140045166... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,485 | test | Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O | [M+H]+ | null | null | 312.03165 | 60 | null | null | 1 | 179 | 0.123985 | Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O | 0.123985 | [
"Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O",
"CN1C(=NC(=O)C(=O)N1)SC2=C(C=C(C=C2)Cl)C(=N)N",
"CN1C(=NC(=O)C(=O)N1)SC2=CC(=C(C=C2)C(=N)N)Cl",
"CN1C(=NC(=O)C(=O)N1)SC2=C(C=C(C=C2)C(=N)N)Cl",
"CN1C(=NC(=O)C(=O)N1)SC2=C(C=CC(=C2)Cl)C(=N)N",
"CN1C(=NC(=O)C(=O)N1)SC2=C(C(=CC=C2)Cl)C(=N)N",
"CC1=C(C(=CN(C1=N)C2=NC=... | [
0.12398549169301987,
0.09631150960922241,
0.0922762081027031,
0.09009410440921783,
0.08850119262933731,
0.08414796739816666,
0.08035589754581451,
0.07885139435529709,
0.07666255533695221,
0.0764932930469513,
0.07594399154186249,
0.07542426884174347,
0.07366202771663666,
0.07233619689941406... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,486 | test | Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O | [M+H]+ | null | null | 312.03165 | 15 | null | null | 1 | 179 | 0.103172 | Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O | 0.103172 | [
"Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O",
"CN1C(=NC(=O)C(=O)N1)SC2=C(C=C(C=C2)Cl)C(=N)N",
"CN1C(=NC(=O)C(=O)N1)SC2=C(C=C(C=C2)C(=N)N)Cl",
"CN1C(=NC(=O)C(=O)N1)SC2=CC(=C(C=C2)C(=N)N)Cl",
"CN1C(=NC(=O)C(=O)N1)SC2=C(C=CC(=C2)Cl)C(=N)N",
"CN1C(=NC(=O)C(=O)N1)SC2=C(C(=CC=C2)Cl)C(=N)N",
"CC1=C(SN=N1)C(=O)NC2=C(... | [
0.10317209362983704,
0.07275786995887756,
0.069516621530056,
0.06913073360919952,
0.06413550674915314,
0.06162401661276817,
0.06074170395731926,
0.0541212223470211,
0.05199076607823372,
0.051852211356163025,
0.04867836460471153,
0.048620954155921936,
0.0473492331802845,
0.04614574462175369... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,487 | test | CN(CC(=O)O)C(=O)c1cc(C(F)(F)F)ccc1 | [M-H]- | null | null | 260.054 | 20 | null | null | 383 | 1,070 | 0.048746 | CC1=C(C=CC2C1OCC2=O)NC(=O)C(F)(F)F | 0.138383 | [
"CC1=C(C=CC2C1OCC2=O)NC(=O)C(F)(F)F",
"CC1=C2C(CC=C1NC(=O)C(F)(F)F)C(=O)CO2",
"CN1C(=O)COC2=C1C=C(C=C2)C(C(F)(F)F)O",
"C1CC2=C(CC(=CN2C(F)(F)F)C(=O)O)C(=O)C1",
"C1CC1C2=CC(=CN(C2=O)CC(=O)O)C(F)(F)F",
"C1CC1C(C(=O)O)N2C=CC(=CC2=O)C(F)(F)F",
"C1CCC2=C(NC(=O)C(=C2C1)C(=O)O)C(F)(F)F",
"C1COC2=C1C=CC=C2C(C... | [
0.13838288187980652,
0.13760961592197418,
0.13589689135551453,
0.13587354123592377,
0.13451644778251648,
0.1336991786956787,
0.13264532387256622,
0.13231809437274933,
0.13167351484298706,
0.1310943067073822,
0.12973164021968842,
0.12811081111431122,
0.1270485371351242,
0.12599784135818481,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,488 | test | CN(CC(=O)O)C(=O)c1cc(C(F)(F)F)ccc1 | [M-H]- | null | null | 260.054 | 20 | null | null | 366 | 1,070 | 0.02942 | CC1=C(C=CC2C1OCC2=O)NC(=O)C(F)(F)F | 0.115197 | [
"CC1=C(C=CC2C1OCC2=O)NC(=O)C(F)(F)F",
"C1CC2=C(CC1C(F)(F)F)C=C(C(=O)N2)C(=O)O",
"CC1=C2C(CC=C1NC(=O)C(F)(F)F)C(=O)CO2",
"C1CC2=C(CC(=CN2C(F)(F)F)C(=O)O)C(=O)C1",
"C1CC1C(C(=O)O)N2C=CC(=CC2=O)C(F)(F)F",
"C1COC2=C1C=CC=C2C(C(=O)O)(C(F)(F)F)N",
"CN1C(=O)COC2=C1C=C(C=C2)C(C(F)(F)F)O",
"C1OC2=C(O1)C=C(C=C2... | [
0.11519697308540344,
0.1148870587348938,
0.11228600144386292,
0.11177344620227814,
0.11143177002668381,
0.1110687404870987,
0.10832694172859192,
0.1077040433883667,
0.1076873242855072,
0.1056591123342514,
0.10387438535690308,
0.10371401160955429,
0.10331055521965027,
0.102070152759552,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,489 | test | CN(CC(=O)O)C(=O)c1cc(C(F)(F)F)ccc1 | [M-H]- | null | null | 260.054 | 60 | null | null | 312 | 1,070 | 0.06764 | C1CC1C(C(=O)O)N2C=CC(=CC2=O)C(F)(F)F | 0.127372 | [
"C1CC1C(C(=O)O)N2C=CC(=CC2=O)C(F)(F)F",
"CC1=C(C=CC2C1OCC2=O)NC(=O)C(F)(F)F",
"C1CCC2=C(NC(=O)C(=C2C1)C(=O)O)C(F)(F)F",
"C1OC2=C(O1)C=C(C=C2)C(=O)CNC(C(F)F)F",
"C1CC2=C(CC(=CN2C(F)(F)F)C(=O)O)C(=O)C1",
"CC1=C2C(CC=C1NC(=O)C(F)(F)F)C(=O)CO2",
"C1COC2=C1C=CC=C2C(C(=O)O)(C(F)(F)F)N",
"C1CC2=C(CC1C(F)(F)F... | [
0.12737169861793518,
0.12732894718647003,
0.12653183937072754,
0.12209486216306686,
0.12085524201393127,
0.12008637189865112,
0.11965383589267731,
0.11918079853057861,
0.11828302592039108,
0.11715292185544968,
0.11675115674734116,
0.11667483299970627,
0.11575596779584885,
0.115479499101638... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,490 | test | CN(CC(=O)O)C(=O)c1cc(C(F)(F)F)ccc1 | [M-H]- | null | null | 260.054 | 30 | null | null | 376 | 1,070 | 0.019313 | C1CC2=C(CC1C(F)(F)F)C=C(C(=O)N2)C(=O)O | 0.111231 | [
"C1CC2=C(CC1C(F)(F)F)C=C(C(=O)N2)C(=O)O",
"CC1=C(C=CC2C1OCC2=O)NC(=O)C(F)(F)F",
"CC1=C2C(CC=C1NC(=O)C(F)(F)F)C(=O)CO2",
"C1COC2=C1C=CC=C2C(C(=O)O)(C(F)(F)F)N",
"C1CC1C(C(=O)O)N2C=CC(=CC2=O)C(F)(F)F",
"C1OC2=C(O1)C=C(C=C2)C(=O)CNC(C(F)F)F",
"C1CC2=C(CC(=CN2C(F)(F)F)C(=O)O)C(=O)C1",
"C1CCC2=C(NC(=O)C(=C... | [
0.11123134195804596,
0.10689359158277512,
0.10414686053991318,
0.10298553109169006,
0.10194984078407288,
0.1018671840429306,
0.10118681192398071,
0.0986606627702713,
0.09771399199962616,
0.0975041538476944,
0.0963955968618393,
0.09612666070461273,
0.09486415982246399,
0.09445074200630188,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,491 | test | CN(CC(=O)O)C(=O)c1cc(C(F)(F)F)ccc1 | [M-H]- | null | null | 260.054 | 20 | null | null | 370 | 1,070 | 0.011422 | C1CC2=C(CC1C(F)(F)F)C=C(C(=O)N2)C(=O)O | 0.108585 | [
"C1CC2=C(CC1C(F)(F)F)C=C(C(=O)N2)C(=O)O",
"CC1=C(C=CC2C1OCC2=O)NC(=O)C(F)(F)F",
"CC1=C2C(CC=C1NC(=O)C(F)(F)F)C(=O)CO2",
"C1COC2=C1C=CC=C2C(C(=O)O)(C(F)(F)F)N",
"C1CC2=C(CC(=CN2C(F)(F)F)C(=O)O)C(=O)C1",
"C1CC1C(C(=O)O)N2C=CC(=CC2=O)C(F)(F)F",
"CN1C(=O)COC2=C1C=C(C=C2)C(C(F)(F)F)O",
"C1OC2=C(O1)C=C(C=C2... | [
0.10858522355556488,
0.10428409278392792,
0.10250996053218842,
0.1020701602101326,
0.1018344908952713,
0.09917733073234558,
0.09843452274799347,
0.09650825709104538,
0.09449690580368042,
0.09440624713897705,
0.09417973458766937,
0.09403122216463089,
0.09258829057216644,
0.09078919887542725... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,492 | test | CN(CC(=O)O)C(=O)c1cc(C(F)(F)F)ccc1 | [M-H]- | null | null | 260.054 | 60 | null | null | 313 | 1,070 | 0.067625 | C1CC1C(C(=O)O)N2C=CC(=CC2=O)C(F)(F)F | 0.127375 | [
"C1CC1C(C(=O)O)N2C=CC(=CC2=O)C(F)(F)F",
"CC1=C(C=CC2C1OCC2=O)NC(=O)C(F)(F)F",
"C1CCC2=C(NC(=O)C(=C2C1)C(=O)O)C(F)(F)F",
"C1OC2=C(O1)C=C(C=C2)C(=O)CNC(C(F)F)F",
"C1CC2=C(CC(=CN2C(F)(F)F)C(=O)O)C(=O)C1",
"CC1=C2C(CC=C1NC(=O)C(F)(F)F)C(=O)CO2",
"C1COC2=C1C=CC=C2C(C(=O)O)(C(F)(F)F)N",
"C1CC2=C(CC1C(F)(F)F... | [
0.1273747831583023,
0.12732771039009094,
0.1265280842781067,
0.12209196388721466,
0.12085428833961487,
0.12008464336395264,
0.1196526437997818,
0.11918383836746216,
0.11827947199344635,
0.11714616417884827,
0.11674300581216812,
0.1166771948337555,
0.11575645953416824,
0.11548395454883575,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,493 | test | CN(CC(=O)O)C(=O)c1cc(C(F)(F)F)ccc1 | [M-H]- | null | null | 260.054 | 30 | null | null | 376 | 1,070 | 0.019423 | C1CC2=C(CC1C(F)(F)F)C=C(C(=O)N2)C(=O)O | 0.111059 | [
"C1CC2=C(CC1C(F)(F)F)C=C(C(=O)N2)C(=O)O",
"CC1=C(C=CC2C1OCC2=O)NC(=O)C(F)(F)F",
"CC1=C2C(CC=C1NC(=O)C(F)(F)F)C(=O)CO2",
"C1COC2=C1C=CC=C2C(C(=O)O)(C(F)(F)F)N",
"C1CC1C(C(=O)O)N2C=CC(=CC2=O)C(F)(F)F",
"C1OC2=C(O1)C=C(C=C2)C(=O)CNC(C(F)F)F",
"C1CC2=C(CC(=CN2C(F)(F)F)C(=O)O)C(=O)C1",
"C1CCC2=C(NC(=O)C(=C... | [
0.11105864495038986,
0.10672518610954285,
0.10394272208213806,
0.10283481329679489,
0.10182247310876846,
0.10172539204359055,
0.10100425779819489,
0.09853008389472961,
0.09751257300376892,
0.09735970199108124,
0.09627145528793335,
0.0959753692150116,
0.09471743553876877,
0.0942739546298980... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,494 | test | CN(CC(=O)O)C(=O)c1cc(C(F)(F)F)ccc1 | [M-H]- | null | null | 260.054 | 20 | null | null | 370 | 1,070 | 0.010946 | C1CC2=C(CC1C(F)(F)F)C=C(C(=O)N2)C(=O)O | 0.108739 | [
"C1CC2=C(CC1C(F)(F)F)C=C(C(=O)N2)C(=O)O",
"CC1=C(C=CC2C1OCC2=O)NC(=O)C(F)(F)F",
"CC1=C2C(CC=C1NC(=O)C(F)(F)F)C(=O)CO2",
"C1COC2=C1C=CC=C2C(C(=O)O)(C(F)(F)F)N",
"C1CC2=C(CC(=CN2C(F)(F)F)C(=O)O)C(=O)C1",
"C1CC1C(C(=O)O)N2C=CC(=CC2=O)C(F)(F)F",
"CN1C(=O)COC2=C1C=C(C=C2)C(C(F)(F)F)O",
"C1OC2=C(O1)C=C(C=C2... | [
0.10873878002166748,
0.10451763868331909,
0.10270553082227707,
0.10198347270488739,
0.10197234153747559,
0.0992562398314476,
0.09851182997226715,
0.09639998525381088,
0.09452321380376816,
0.09441915899515152,
0.09431453794240952,
0.0939425602555275,
0.09277691692113876,
0.09083196520805359... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,495 | test | CCc1nc(C(=O)O)nn1-c1ccccc1F | [M+H]+ | null | null | 236.08298 | 20 | null | null | 928 | 1,482 | 0.08948 | CC1=C2C(=C(C=C1)F)C(=O)C(=CN2)C(=O)NN | 0.13204 | [
"CC1=C2C(=C(C=C1)F)C(=O)C(=CN2)C(=O)NN",
"CN1C=C(C(=O)C2=C1C=CC(=C2)F)C(=O)NN",
"C1=CC(=C(C=C1OC2=CC(=O)NC=N2)F)CN",
"C1=CC(=CC(=C1)F)C2C(=O)NC(=NC2=O)CN",
"CN1C(=C(C=N1)OC)C(=O)C2=C(C=NC=C2)F",
"C1C2C(=O)NC3=C(N2C(=O)CN1)C=CC(=C3)F",
"CC1=C(C=CC=N1)CN2C=C(C(=N2)C(=O)O)F",
"C1=CC=C(C(=C1)C2C(=O)NC(=NC... | [
0.1320398449897766,
0.13135617971420288,
0.12829285860061646,
0.12763239443302155,
0.1268833875656128,
0.12558943033218384,
0.12556806206703186,
0.12467722594738007,
0.12439610064029694,
0.12237464636564255,
0.12234488874673843,
0.12166961282491684,
0.12093868851661682,
0.12091699242591858... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,496 | test | CCc1nc(C(=O)O)nn1-c1ccccc1F | [M+H]+ | null | null | 236.08298 | 20 | null | null | 834 | 1,482 | 0.097397 | CN1C(=CN=N1)C(=O)C2=C(C=CC=C2F)OC | 0.121766 | [
"CN1C(=CN=N1)C(=O)C2=C(C=CC=C2F)OC",
"C1=CC(=CC(=C1)F)C2C(=O)NC(=NC2=O)CN",
"C1C2C(=O)NC3=C(N2C(=O)CN1)C=CC(=C3)F",
"C1C2=C(C=CC(=C2C3=CC(=NN3)N)F)OCO1",
"CN1C(=C(C=N1)C2=C3C(=C(C=C2)F)OCO3)N",
"CN1C(=CN=N1)C(=O)C2=CC(=C(C=C2)OC)F",
"CN1C(=CN=N1)C(=O)C2=CC(=C(C=C2)F)OC",
"CN1C(=C(C=N1)OC)C(=O)C2=CC(=C... | [
0.1217661052942276,
0.12117515504360199,
0.1207929402589798,
0.1204185038805008,
0.12022015452384949,
0.12014678120613098,
0.11935888230800629,
0.11934836208820343,
0.11893387883901596,
0.11879674345254898,
0.11874547600746155,
0.11872349679470062,
0.11854630708694458,
0.11802047491073608,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,497 | test | CCc1nc(C(=O)O)nn1-c1ccccc1F | [M+H]+ | null | null | 236.08298 | 60 | null | null | 194 | 1,482 | 0.115524 | CC1=CC(=NO1)CNC(=O)C2=CC(=NC=C2)F | 0.137651 | [
"CC1=CC(=NO1)CNC(=O)C2=CC(=NC=C2)F",
"CN1C(=CN=N1)C(=O)C2=C(C=CC=C2F)OC",
"CC1=NC(=NO1)CC(=O)NC2=CC(=CC=C2)F",
"C1=CC(=CC(=C1)F)OCC(=O)NC2=CC=NN2",
"CCN1C(=NN=C1OC2=CC=C(C=C2)F)C=O",
"CC1=CC(=NO1)CNC(=O)C2=C(C=NC=C2)F",
"C1=COC(=C1)CNC(=O)C2=C(C(=NC=C2)N)F",
"CCOC(=O)C1=CC(=NN1)C2=CC(=CN=C2)F",
"CC1... | [
0.1376509666442871,
0.13273993134498596,
0.13215667009353638,
0.13210240006446838,
0.13130080699920654,
0.13129112124443054,
0.1310802698135376,
0.1309347003698349,
0.13027861714363098,
0.1302616000175476,
0.1300516277551651,
0.12995678186416626,
0.12970849871635437,
0.1290699988603592,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,498 | test | CCc1nc(C(=O)O)nn1-c1ccccc1F | [M+H]+ | null | null | 236.08298 | 20 | null | null | 370 | 1,482 | 0.042116 | C1C2C(=O)NC3=C(N2C(=O)CN1)C=CC(=C3)F | 0.069654 | [
"C1C2C(=O)NC3=C(N2C(=O)CN1)C=CC(=C3)F",
"C1C2C(=O)NC3=C(N2C(=O)CN1)C(=CC=C3)F",
"C1C2C(=O)NC3=C(N2C(=O)CN1)C=C(C=C3)F",
"C1C(CN1C(=O)C2=C3C(=CC(=C2)F)NC=N3)O",
"CC(=O)C1=NNNC1C(=O)C2=CC=C(C=C2)F",
"C1C(CN1)N2C(=O)C3=C(C=CC(=C3)F)NC2=O",
"C1CC1CN2C3=C(C=C(C(=C3)F)C(=O)O)N=N2",
"C1C(=NN(C1=O)C2=CC=CC=C2... | [
0.0696544498205185,
0.06818564236164093,
0.06698313355445862,
0.06491976231336594,
0.06411907821893692,
0.06378069519996643,
0.06180420517921448,
0.061623990535736084,
0.06142820417881012,
0.06128590553998947,
0.06121275946497917,
0.06109730899333954,
0.06091761961579323,
0.060873780399560... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,499 | test | CCc1nc(C(=O)O)nn1-c1ccccc1F | [M+H]+ | null | null | 236.08298 | 60 | null | null | 154 | 1,482 | 0.11484 | CC1=CC(=NO1)CNC(=O)C2=CC(=NC=C2)F | 0.135817 | [
"CC1=CC(=NO1)CNC(=O)C2=CC(=NC=C2)F",
"CN1C(=CN=N1)C(=O)C2=C(C=CC=C2F)OC",
"CC1=NC(=NO1)CC(=O)NC2=CC(=CC=C2)F",
"C1=CC(=CC(=C1)F)OCC(=O)NC2=CC=NN2",
"CCN1C(=NN=C1OC2=CC=C(C=C2)F)C=O",
"CC1=CC(=NO1)CNC(=O)C2=C(C=NC=C2)F",
"CCOC(=O)C1=CC(=NN1)C2=CC(=CN=C2)F",
"C1=COC(=C1)CNC(=O)C2=C(C(=NC=C2)N)F",
"CC(... | [
0.13581691682338715,
0.13060426712036133,
0.130229189991951,
0.13006281852722168,
0.12933020293712616,
0.12922438979148865,
0.1291322410106659,
0.12891146540641785,
0.1284531205892563,
0.12837949395179749,
0.12816035747528076,
0.12795919179916382,
0.12764954566955566,
0.12762147188186646,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,500 | test | CCc1nc(C(=O)O)nn1-c1ccccc1F | [M+H]+ | null | null | 236.08298 | 20 | null | null | 315 | 1,482 | 0.039447 | C1C2C(=O)NC3=C(N2C(=O)CN1)C=CC(=C3)F | 0.064266 | [
"C1C2C(=O)NC3=C(N2C(=O)CN1)C=CC(=C3)F",
"C1C2C(=O)NC3=C(N2C(=O)CN1)C(=CC=C3)F",
"C1C2C(=O)NC3=C(N2C(=O)CN1)C=C(C=C3)F",
"CC(=O)C1=NNNC1C(=O)C2=CC=C(C=C2)F",
"C1C(CN1C(=O)C2=C3C(=CC(=C2)F)NC=N3)O",
"C1C(CN1)N2C(=O)C3=C(C=CC(=C3)F)NC2=O",
"C1C(=NN(C1=O)C2=CC=CC=C2)NC(=O)CF",
"C1CC1CN2C3=C(C=C(C(=C3)F)C(... | [
0.06426621228456497,
0.06302229315042496,
0.06199808791279793,
0.06106484308838844,
0.06058019399642944,
0.05937112122774124,
0.05835743248462677,
0.05760151147842407,
0.057500533759593964,
0.05697859078645706,
0.05664792284369469,
0.056546345353126526,
0.05641468986868858,
0.0559054277837... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,501 | test | Cc1c(C(=O)O)nnn1Cc1ccc(F)cc1 | [M+H]+ | null | null | 236.08298 | 20 | null | null | 1 | 1,482 | 0.112068 | Cc1c(C(=O)O)nnn1Cc1ccc(F)cc1 | 0.112068 | [
"Cc1c(C(=O)O)nnn1Cc1ccc(F)cc1",
"C1=COC(=C1)CNC(=O)C2=C(C(=NC=C2)N)F",
"CN1C(=CN=N1)C(=O)C2=C(C=CC=C2F)OC",
"CC(=O)C1=NNN=C1C2=CC(=C(C=C2)F)OC",
"C1C2=C(C=CC(=C2C3=CC(=NN3)N)F)OCO1",
"C1=CC=C(C(=C1)OCN2C=CC(=N2)C(=O)N)F",
"C1CN=C(N1)C(=NO)C(=O)C2=CC=C(C=C2)F",
"CN1C(=CN=N1)C(=O)C2=CC(=C(C=C2)OC)F",
... | [
0.11206795275211334,
0.10881749540567398,
0.10543249547481537,
0.10273118317127228,
0.09982520341873169,
0.0996972844004631,
0.0996517688035965,
0.09959785640239716,
0.09958682209253311,
0.09871746599674225,
0.09859372675418854,
0.09851475805044174,
0.09845376014709473,
0.09817272424697876... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,502 | test | Cc1c(C(=O)O)nnn1Cc1ccc(F)cc1 | [M+H]+ | null | null | 236.08298 | 20 | null | null | 1 | 1,482 | 0.10127 | Cc1c(C(=O)O)nnn1Cc1ccc(F)cc1 | 0.10127 | [
"Cc1c(C(=O)O)nnn1Cc1ccc(F)cc1",
"C1=COC(=C1)CNC(=O)C2=C(C(=NC=C2)N)F",
"CC(=O)C1=NNN=C1C2=CC(=C(C=C2)F)OC",
"CN1C(=CN=N1)C(=O)C2=C(C=CC=C2F)OC",
"C1C2=C(C(=CC(=C2)F)CN3C=NC=N3)OCO1",
"C1C2=C(C(=CC(=C2)F)C3=CC(=NN3)N)OCO1",
"C1C2=C(C=CC(=C2C3=CC(=NN3)N)F)OCO1",
"CC1=CC(=NO1)CNC(=O)C2=NC(=CC=C2)F",
"C... | [
0.10126977413892746,
0.09601615369319916,
0.09262259304523468,
0.09260756522417068,
0.09109204262495041,
0.09104269742965698,
0.09079186618328094,
0.0901021808385849,
0.0900271087884903,
0.08984707295894623,
0.08958008140325546,
0.08957153558731079,
0.08939967304468155,
0.08881014585494995... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,503 | test | Cc1c(C(=O)O)nnn1Cc1ccc(F)cc1 | [M+H]+ | null | null | 236.08298 | 60 | null | null | 1 | 1,482 | 0.100209 | Cc1c(C(=O)O)nnn1Cc1ccc(F)cc1 | 0.100209 | [
"Cc1c(C(=O)O)nnn1Cc1ccc(F)cc1",
"C1=COC(=C1)CNC(=O)C2=C(C(=NC=C2)N)F",
"CC(=O)C1=NNN=C1C2=CC(=C(C=C2)F)OC",
"CN1C(=CN=N1)C(=O)C2=C(C=CC=C2F)OC",
"CC1=CC(=NO1)CNC(=O)C2=NC(=CC=C2)F",
"C1C=CC(=O)N1NC(=O)NC2=CC=CC=C2F",
"CC(=O)C1=NNN=C1C2=C(C(=CC=C2)F)OC",
"C1CC(=O)NN=C1C(=O)NC2=CC(=CC=C2)F",
"C1C2=C(C... | [
0.10020868480205536,
0.09336844086647034,
0.09019051492214203,
0.08977407217025757,
0.08748310059309006,
0.08719198405742645,
0.08716563135385513,
0.08643173426389694,
0.08637088537216187,
0.08590174466371536,
0.08588340133428574,
0.08573506772518158,
0.08559128642082214,
0.085440903902053... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,504 | test | Cc1c(C(=O)O)nnn1Cc1ccc(F)cc1 | [M+H]+ | null | null | 236.08298 | 30 | null | null | 1 | 1,482 | 0.097296 | Cc1c(C(=O)O)nnn1Cc1ccc(F)cc1 | 0.097296 | [
"Cc1c(C(=O)O)nnn1Cc1ccc(F)cc1",
"C1=COC(=C1)CNC(=O)C2=C(C(=NC=C2)N)F",
"CC(=O)C1=NNN=C1C2=CC(=C(C=C2)F)OC",
"CN1C(=CN=N1)C(=O)C2=C(C=CC=C2F)OC",
"C1C=CC(=O)N1NC(=O)NC2=CC=CC=C2F",
"C1CC(=O)NN=C1C(=O)NC2=CC(=CC=C2)F",
"CC1=CC(=NO1)CNC(=O)C2=NC(=CC=C2)F",
"CC(=O)C1=NNN=C1C2=C(C(=CC=C2)F)OC",
"CN1C(=CN... | [
0.0972958356142044,
0.08930914849042892,
0.08573967963457108,
0.0855269655585289,
0.0840865820646286,
0.08279579877853394,
0.0827777087688446,
0.08267109841108322,
0.08187894523143768,
0.08172369748353958,
0.08119791746139526,
0.0810210108757019,
0.08086411654949188,
0.08073487132787704,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,505 | test | Cc1c(C(=O)O)nnn1Cc1ccc(F)cc1 | [M+H]+ | null | null | 236.08298 | 20 | null | null | 1 | 1,482 | 0.096536 | Cc1c(C(=O)O)nnn1Cc1ccc(F)cc1 | 0.096536 | [
"Cc1c(C(=O)O)nnn1Cc1ccc(F)cc1",
"C1=COC(=C1)CNC(=O)C2=C(C(=NC=C2)N)F",
"CC(=O)C1=NNN=C1C2=CC(=C(C=C2)F)OC",
"CN1C(=CN=N1)C(=O)C2=C(C=CC=C2F)OC",
"C1C=CC(=O)N1NC(=O)NC2=CC=CC=C2F",
"C1CC(=O)NN=C1C(=O)NC2=CC(=CC=C2)F",
"CC(=O)C1=NNN=C1C2=C(C(=CC=C2)F)OC",
"CC1=CC(=NO1)CNC(=O)C2=NC(=CC=C2)F",
"CN1C(=CN... | [
0.09653601050376892,
0.0893820971250534,
0.08576188236474991,
0.08558671921491623,
0.08427317440509796,
0.08297654986381531,
0.08282005786895752,
0.08279706537723541,
0.08213043957948685,
0.0817592516541481,
0.08150903135538101,
0.08126890659332275,
0.08120086789131165,
0.08118162304162979... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,506 | test | Cc1c(C(=O)O)nnn1Cc1ccc(F)cc1 | [M+H]+ | null | null | 236.08298 | 60 | null | null | 1 | 1,482 | 0.099955 | Cc1c(C(=O)O)nnn1Cc1ccc(F)cc1 | 0.099955 | [
"Cc1c(C(=O)O)nnn1Cc1ccc(F)cc1",
"C1=COC(=C1)CNC(=O)C2=C(C(=NC=C2)N)F",
"CC(=O)C1=NNN=C1C2=CC(=C(C=C2)F)OC",
"CN1C(=CN=N1)C(=O)C2=C(C=CC=C2F)OC",
"CC1=CC(=NO1)CNC(=O)C2=NC(=CC=C2)F",
"C1C=CC(=O)N1NC(=O)NC2=CC=CC=C2F",
"CC(=O)C1=NNN=C1C2=C(C(=CC=C2)F)OC",
"C1CC(=O)NN=C1C(=O)NC2=CC(=CC=C2)F",
"C1C2=C(C... | [
0.09995484352111816,
0.09309926629066467,
0.08994423598051071,
0.08948381245136261,
0.08722607791423798,
0.08694083243608475,
0.08692897856235504,
0.08617278933525085,
0.08604426681995392,
0.08559475839138031,
0.08558574318885803,
0.0855015218257904,
0.08530808985233307,
0.0851542204618454... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,507 | test | Cc1c(C(=O)O)nnn1Cc1ccc(F)cc1 | [M+H]+ | null | null | 236.08298 | 30 | null | null | 1 | 1,482 | 0.096794 | Cc1c(C(=O)O)nnn1Cc1ccc(F)cc1 | 0.096794 | [
"Cc1c(C(=O)O)nnn1Cc1ccc(F)cc1",
"C1=COC(=C1)CNC(=O)C2=C(C(=NC=C2)N)F",
"CC(=O)C1=NNN=C1C2=CC(=C(C=C2)F)OC",
"CN1C(=CN=N1)C(=O)C2=C(C=CC=C2F)OC",
"C1C=CC(=O)N1NC(=O)NC2=CC=CC=C2F",
"CC1=CC(=NO1)CNC(=O)C2=NC(=CC=C2)F",
"C1CC(=O)NN=C1C(=O)NC2=CC(=CC=C2)F",
"CC(=O)C1=NNN=C1C2=C(C(=CC=C2)F)OC",
"CN1C(=CN... | [
0.0967942327260971,
0.0887422263622284,
0.08525297790765762,
0.084915392100811,
0.08353370428085327,
0.08232913911342621,
0.08225065469741821,
0.08219325542449951,
0.08124629408121109,
0.08120065927505493,
0.08074161410331726,
0.08044153451919556,
0.08018085360527039,
0.08015364408493042,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,508 | test | Cc1c(C(=O)O)nnn1Cc1ccc(F)cc1 | [M+H]+ | null | null | 236.08298 | 20 | null | null | 1 | 1,482 | 0.096015 | Cc1c(C(=O)O)nnn1Cc1ccc(F)cc1 | 0.096015 | [
"Cc1c(C(=O)O)nnn1Cc1ccc(F)cc1",
"C1=COC(=C1)CNC(=O)C2=C(C(=NC=C2)N)F",
"CC(=O)C1=NNN=C1C2=CC(=C(C=C2)F)OC",
"CN1C(=CN=N1)C(=O)C2=C(C=CC=C2F)OC",
"C1C=CC(=O)N1NC(=O)NC2=CC=CC=C2F",
"C1CC(=O)NN=C1C(=O)NC2=CC(=CC=C2)F",
"CC1=CC(=NO1)CNC(=O)C2=NC(=CC=C2)F",
"CC(=O)C1=NNN=C1C2=C(C(=CC=C2)F)OC",
"CN1C(=CN... | [
0.09601473808288574,
0.08885836601257324,
0.08533594012260437,
0.08503107726573944,
0.08378660678863525,
0.08251519501209259,
0.0824507623910904,
0.08241719752550125,
0.08158399164676666,
0.08126698434352875,
0.0810108482837677,
0.08087615668773651,
0.08070088922977448,
0.0806807428598404,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,509 | test | Cn1nc(-c2ccccc2)cc1C(=O)O | [M-H]- | null | null | 201.06695 | 20 | null | null | 1,725 | 5,352 | -0.007344 | Cc1ccc(-c2nocc2C(N)=O)cc1 | 0.063076 | [
"Cc1ccc(-c2nocc2C(N)=O)cc1",
"Cc1ncc(-c2cccc(C(N)=O)c2)o1",
"NC(=O)c1cc2ccccc2c(N)c1O",
"NC(=O)C1=Cc2cc(C(N)=O)ccc2C1",
"Cc1ccc(-c2ocnc2C(N)=O)cc1",
"Cc1coc(-c2cccc(C(N)=O)c2)n1",
"Cc1cc(-c2ccoc2C(N)=O)ccn1",
"N#CCCCOc1ccc2ncoc2c1",
"CN(C)c1c(-c2cccnc2)c(=O)c1=O",
"Cc1cccc(-c2ocnc2C(N)=O)c1",
"C... | [
0.063076451420784,
0.05912625417113304,
0.05843431502580643,
0.058096833527088165,
0.05618421733379364,
0.0546865351498127,
0.05407843738794327,
0.0529649443924427,
0.05237213149666786,
0.05167047679424286,
0.050820138305425644,
0.050707146525382996,
0.04986710101366043,
0.0491285398602485... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,510 | test | Cn1nc(-c2ccccc2)cc1C(=O)O | [M-H]- | null | null | 201.06695 | 20 | null | null | 1,520 | 5,352 | 0.001679 | NC(=O)c1cc2ccccc2c(N)c1O | 0.068236 | [
"NC(=O)c1cc2ccccc2c(N)c1O",
"Cc1ccc(-c2nocc2C(N)=O)cc1",
"NC(=O)C1=Cc2cc(C(N)=O)ccc2C1",
"CN(C)c1c(-c2cccnc2)c(=O)c1=O",
"Cc1ncc(-c2cccc(C(N)=O)c2)o1",
"Cc1cc(-c2ccoc2C(N)=O)ccn1",
"C=C(O)c1nc2cccc(C)c2c(=O)[nH]1",
"CC(=O)c1cc2cc(C(N)=O)ccc2[nH]1",
"NC(=O)c1cc(N)c2ccccc2c1O",
"NC(=O)c1ccc(C(N)=O)c... | [
0.06823620945215225,
0.06600021570920944,
0.06280197948217392,
0.060677189379930496,
0.05941740423440933,
0.0589430071413517,
0.058722756803035736,
0.05791991576552391,
0.05697895586490631,
0.056756000965833664,
0.05617137625813484,
0.05531743913888931,
0.05517752468585968,
0.0544569268822... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,511 | test | Cn1nc(-c2ccccc2)cc1C(=O)O | [M-H]- | null | null | 201.06695 | 60 | null | null | 1,886 | 5,352 | -0.016211 | C=CCOc1onnc1-c1ccccc1 | 0.054822 | [
"C=CCOc1onnc1-c1ccccc1",
"Cc1ccc(-c2nocc2C(N)=O)cc1",
"Cc1ncc(-c2cccc(C(N)=O)c2)o1",
"Cc1coc(-c2cccc(C(N)=O)c2)n1",
"Cc1ccc(-c2ocnc2C(N)=O)cc1",
"NC(=O)C1=Cc2cc(C(N)=O)ccc2C1",
"O=c1cc(CO)c(-c2ccncc2)c[nH]1",
"N#CCCCOc1ccc2ncoc2c1",
"Cc1cc(-c2ccoc2C(N)=O)ccn1",
"Cc1cccc(-c2ocnc2C(N)=O)c1",
"O=CC... | [
0.0548221692442894,
0.054415613412857056,
0.05405072495341301,
0.050137635320425034,
0.05004965886473656,
0.048321403563022614,
0.046420156955718994,
0.04513293877243996,
0.04374219477176666,
0.043069612234830856,
0.042570747435092926,
0.04250480234622955,
0.042030878365039825,
0.041843481... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,512 | test | Cn1nc(-c2ccccc2)cc1C(=O)O | [M-H]- | null | null | 201.06695 | 15 | null | null | 1,921 | 5,352 | 0.011047 | NC(=O)c1cc2ccccc2c(N)c1O | 0.071981 | [
"NC(=O)c1cc2ccccc2c(N)c1O",
"C=C(O)c1nc2cccc(C)c2c(=O)[nH]1",
"Cc1cc2cccnc2c(N)c1C(=O)O",
"CC(=O)c1nc(C)c2ccc(O)cc2n1",
"Nc1cc2ccccc2c(N)c1C(=O)O",
"CN(C)c1c(-c2cccnc2)c(=O)c1=O",
"CC(=O)c1nc(C)c2cccc(O)c2n1",
"CC(=O)c1nc(C)c2cc(O)ccc2n1",
"CC(=O)c1cc2cc(C(N)=O)ccc2[nH]1",
"NC(=O)c1ccc(C(N)=O)c2c1... | [
0.07198097556829453,
0.06525544077157974,
0.06478322297334671,
0.06373509764671326,
0.06350866705179214,
0.059991516172885895,
0.05851467326283455,
0.05793730914592743,
0.05779009312391281,
0.05770920589566231,
0.05749495327472687,
0.05739555135369301,
0.05736974626779556,
0.05591788142919... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,513 | test | Cn1nc(-c2ccccc2)cc1C(=O)O | [M-H]- | null | null | 201.06695 | 20 | null | null | 2,259 | 5,352 | -0.004374 | NC(=O)c1cc2ccccc2c(N)c1O | 0.065962 | [
"NC(=O)c1cc2ccccc2c(N)c1O",
"Cc1ccc(-c2nocc2C(N)=O)cc1",
"N#CCCCOc1ccc2ncoc2c1",
"NC(=O)C1=Cc2cc(C(N)=O)ccc2C1",
"Cc1ccc(-c2ocnc2C(N)=O)cc1",
"Cc1ncc(-c2cccc(C(N)=O)c2)o1",
"N#CCCCOc1ccc2ocnc2c1",
"Cc1cc(-c2ccoc2C(N)=O)ccn1",
"NC(=O)c1cc(N)c2ccccc2c1O",
"Cc1cccc(-c2ocnc2C(N)=O)c1",
"CN(C)c1c(-c2... | [
0.06596169620752335,
0.06479725241661072,
0.06371120363473892,
0.059693992137908936,
0.05914725363254547,
0.05822707340121269,
0.05806708335876465,
0.057825639843940735,
0.057619791477918625,
0.05728457123041153,
0.05591411888599396,
0.05557277053594589,
0.0553460419178009,
0.0546085722744... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,514 | test | O=C(O)Cn1cncc1-c1ccccc1 | [M-H]- | null | null | 201.06695 | 20 | null | null | 1,505 | 5,352 | 0.125172 | C=C(C(=O)OC)c1ccc2nc[nH]c2c1 | 0.167888 | [
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"Cc1cc2ccc(N)cc2nc1C(=O)O",
"Cc1cc2cc(N)ccc2nc1C(=O)O",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"CNc1cc2ccccc2nc1C(=O)O",
"CC(=O)Nn1ccc2ccccc2c1=O",
"C=C(CC(=O)O)c1ccc2nc[nH]c2c1",
"CC(=O)c1nc(C)c2ccc(O)cc2n1",
"Cc1cc2cccc(N)c2nc1C(=O)O",
"Cc1ccc2nc3n(c(=O)c2c1)OCC3",
"Cc... | [
0.16788846254348755,
0.16785554587841034,
0.16624847054481506,
0.16602101922035217,
0.1659781038761139,
0.1653558909893036,
0.16404220461845398,
0.16400685906410217,
0.1639636754989624,
0.16296230256557465,
0.16269037127494812,
0.16266250610351562,
0.16210348904132843,
0.16164639592170715,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,515 | test | O=C(O)Cn1cncc1-c1ccccc1 | [M-H]- | null | null | 201.06695 | 20 | null | null | 2,591 | 5,352 | 0.089603 | COc1ccc2[nH]cc3c2c1NC(=O)C3 | 0.141783 | [
"COc1ccc2[nH]cc3c2c1NC(=O)C3",
"NC(C(=O)O)c1cc2ccccc2cn1",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"CC(=O)c1nc(C)c2ccc(O)cc2n1",
"Cc1cc2ccc(N)cc2nc1C(=O)O",
"NC(C(=O)O)c1ccc2cccnc2c1",
"CNc1cc2ccccc2nc1C(=O)O",
"NC(=O)CC(=O)c1cc2ccccc2[nH]1",
"N... | [
0.14178310334682465,
0.14085760712623596,
0.1407315731048584,
0.14035911858081818,
0.13946279883384705,
0.1390892118215561,
0.1385413408279419,
0.13853700459003448,
0.1378421187400818,
0.13771474361419678,
0.13737528026103973,
0.13700047135353088,
0.13691607117652893,
0.1369154453277588,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,516 | test | O=C(O)Cn1cncc1-c1ccccc1 | [M-H]- | null | null | 201.06695 | 60 | null | null | 1,648 | 5,352 | 0.109188 | C=C(C(=O)OC)c1ccc2nc[nH]c2c1 | 0.155942 | [
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"C=C(Cc1ccc2nc[nH]c2c1)C(=O)O",
"C=CCOC(=O)c1ccc2nc[nH]c2c1",
"C=C(CC(=O)O)c1ccc2nc[nH]c2c1",
"Cc1cc2ccc(N)cc2nc1C(=O)O",
"Cc1cc2cc(N)ccc2nc1C(=O)O",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"C=C(C(=O)O)c1ccc2c(c1)ncn2C",
"Cc1ccc2cnc(=O)n(C)c(=O)c2c1",
"CNc1cc2ccccc2nc1C(=O)... | [
0.15594172477722168,
0.15382492542266846,
0.15376374125480652,
0.15260837972164154,
0.15240822732448578,
0.1521253138780594,
0.15123048424720764,
0.15082350373268127,
0.1503889262676239,
0.15018996596336365,
0.14933806657791138,
0.14928433299064636,
0.14910657703876495,
0.14904838800430298... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,517 | test | O=C(O)Cn1cncc1-c1ccccc1 | [M-H]- | null | null | 201.06695 | 15 | null | null | 2,703 | 5,352 | 0.086039 | NC(C(=O)O)c1cc2ccccc2cn1 | 0.138066 | [
"NC(C(=O)O)c1cc2ccccc2cn1",
"NC(=O)CC(=O)c1cc2ccccc2[nH]1",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"NC(C(=O)O)c1ccc2cccnc2c1",
"NC(C(=O)O)c1cnc2ccccc2c1",
"CC(=O)c1nc(C)c2ccc(O)cc2n1",
"COc1ccc2[nH]cc3c2c1NC(=O)C3",
"NC(C(=O)O)c1ccc2ccncc2c1",
... | [
0.1380656659603119,
0.13781265914440155,
0.1375783383846283,
0.1367182731628418,
0.13642814755439758,
0.1357220709323883,
0.13531963527202606,
0.1350395232439041,
0.13503219187259674,
0.1341463178396225,
0.1341075599193573,
0.13385352492332458,
0.13374784588813782,
0.13361075520515442,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,518 | test | O=C(O)Cn1cncc1-c1ccccc1 | [M-H]- | null | null | 201.06695 | 20 | null | null | 3,187 | 5,352 | 0.078564 | NC(C(=O)O)c1cc2ccccc2cn1 | 0.137743 | [
"NC(C(=O)O)c1cc2ccccc2cn1",
"NC(=O)CC(=O)c1cc2ccccc2[nH]1",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"COc1ccc2[nH]cc3c2c1NC(=O)C3",
"NC(C(=O)O)c1cnc2ccccc2c1",
"NC(C(=O)O)c1ccc2cccnc2c1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"CC(=O)c1nc2ccccc2n(C)c1=O",
"CNc1cc2ccccc2nc1C(=O)O",
"NC... | [
0.1377425491809845,
0.13748356699943542,
0.13688251376152039,
0.13652163743972778,
0.1364404559135437,
0.1354251205921173,
0.13467565178871155,
0.13461700081825256,
0.13423402607440948,
0.13343499600887299,
0.13280965387821198,
0.1327018141746521,
0.1326587200164795,
0.13226549327373505,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,519 | test | O=C(O)Cn1cncc1-c1ccccc1 | [M-H]- | null | null | 201.06695 | 60 | null | null | 1,640 | 5,352 | 0.109058 | C=C(C(=O)OC)c1ccc2nc[nH]c2c1 | 0.155768 | [
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"C=C(Cc1ccc2nc[nH]c2c1)C(=O)O",
"C=CCOC(=O)c1ccc2nc[nH]c2c1",
"C=C(CC(=O)O)c1ccc2nc[nH]c2c1",
"Cc1cc2ccc(N)cc2nc1C(=O)O",
"Cc1cc2cc(N)ccc2nc1C(=O)O",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"C=C(C(=O)O)c1ccc2c(c1)ncn2C",
"Cc1ccc2cnc(=O)n(C)c(=O)c2c1",
"CNc1cc2ccccc2nc1C(=O)... | [
0.1557682603597641,
0.1535712033510208,
0.15342895686626434,
0.15237903594970703,
0.1521092802286148,
0.15184015035629272,
0.15105076134204865,
0.1505698412656784,
0.15023455023765564,
0.15003880858421326,
0.149167001247406,
0.1491093933582306,
0.14910924434661865,
0.14876922965049744,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,520 | test | O=C(O)Cn1cncc1-c1ccccc1 | [M-H]- | null | null | 201.06695 | 15 | null | null | 2,680 | 5,352 | 0.086102 | NC(=O)CC(=O)c1cc2ccccc2[nH]1 | 0.13787 | [
"NC(=O)CC(=O)c1cc2ccccc2[nH]1",
"NC(C(=O)O)c1cc2ccccc2cn1",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"NC(C(=O)O)c1ccc2cccnc2c1",
"CC(=O)c1nc(C)c2ccc(O)cc2n1",
"NC(C(=O)O)c1cnc2ccccc2c1",
"NC(=O)C(O)c1ccc2ncccc2c1",
"COc1ccc2[nH]cc3c2c1NC(=O)C3",
... | [
0.13786952197551727,
0.13760140538215637,
0.13745146989822388,
0.13624513149261475,
0.13621298968791962,
0.13535386323928833,
0.1352483034133911,
0.13486003875732422,
0.13422691822052002,
0.13417182862758636,
0.13381323218345642,
0.13371261954307556,
0.13350558280944824,
0.1333890855312347... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,521 | test | O=C(O)Cn1cncc1-c1ccccc1 | [M-H]- | null | null | 201.06695 | 20 | null | null | 3,165 | 5,352 | 0.079373 | NC(=O)CC(=O)c1cc2ccccc2[nH]1 | 0.138053 | [
"NC(=O)CC(=O)c1cc2ccccc2[nH]1",
"NC(C(=O)O)c1cc2ccccc2cn1",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"COc1ccc2[nH]cc3c2c1NC(=O)C3",
"NC(C(=O)O)c1cnc2ccccc2c1",
"CC(=O)c1nc2ccccc2n(C)c1=O",
"NC(C(=O)O)c1ccc2cccnc2c1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"CNc1cc2ccccc2nc1C(=O)O",
"CC... | [
0.138053297996521,
0.13771042227745056,
0.13742932677268982,
0.1369689404964447,
0.1362437903881073,
0.13534627854824066,
0.13482578098773956,
0.13481405377388,
0.1345820426940918,
0.13370364904403687,
0.13345277309417725,
0.13328225910663605,
0.13292253017425537,
0.13284096121788025,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,522 | test | O=C(O)Cc1cn(-c2ccccc2)nc1 | [M-H]- | null | null | 201.06695 | 20 | null | null | 3,641 | 5,353 | 0.024027 | C=C(C)C(=O)C(C#N)(C#N)C(=O)C(=C)C | 0.097565 | [
"C=C(C)C(=O)C(C#N)(C#N)C(=O)C(=C)C",
"COc1ccc2[nH]cc3c2c1NC(=O)C3",
"NC(C(=O)O)c1cnc2ccccc2c1",
"NC(C(=O)O)c1cc2ccccc2cn1",
"C=CC(=O)OCc1cccc2[nH]cnc12",
"NC(=O)CC(=O)c1cc2ccccc2[nH]1",
"C=Cc1nc2ccc(C(=O)OC)cc2[nH]1",
"C=Cc1nc2c(C(=O)OC)cccc2[nH]1",
"NC(C(=O)O)c1ccc2ccccc2n1",
"CC(=O)c1nc2ccccc2c(... | [
0.09756485372781754,
0.09581995755434036,
0.09452813863754272,
0.09390713274478912,
0.09255814552307129,
0.09255130589008331,
0.09213492274284363,
0.09211017191410065,
0.09163718670606613,
0.09161080420017242,
0.09091896563768387,
0.09045565873384476,
0.0903509110212326,
0.0902853608131408... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,523 | test | O=C(O)Cc1cn(-c2ccccc2)nc1 | [M-H]- | null | null | 201.06695 | 20 | null | null | 4,063 | 5,353 | 0.026329 | NC(=O)CC(=O)c1cc2ccccc2[nH]1 | 0.10194 | [
"NC(=O)CC(=O)c1cc2ccccc2[nH]1",
"C=CC(=O)OCc1cccc2[nH]cnc12",
"C=C(C)C(=O)C(C#N)(C#N)C(=O)C(=C)C",
"NC(C(=O)O)c1cnc2ccccc2c1",
"NC(C(=O)O)c1cc2ccccc2cn1",
"NC(C(=O)O)c1ccc2ccccc2n1",
"C=Cc1nc2c(C(=O)OC)cccc2[nH]1",
"CC(=O)Nc1cc(=O)c2ccccc2[nH]1",
"C=C(C)C(=O)Oc1nc2ccccc2[nH]1",
"COC(=O)C=Cc1cnc2[n... | [
0.10193982720375061,
0.10190877318382263,
0.10120685398578644,
0.10058517754077911,
0.09919337183237076,
0.09795287251472473,
0.0949232280254364,
0.09362828731536865,
0.09344296157360077,
0.09332006424665451,
0.09327036142349243,
0.09318124502897263,
0.09292609244585037,
0.0928518176078796... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,524 | test | O=C(O)Cc1cn(-c2ccccc2)nc1 | [M-H]- | null | null | 201.06695 | 60 | null | null | 2,503 | 5,353 | -0.05023 | CNOC(=O)c1ccc2ncccc2c1 | 0.025572 | [
"CNOC(=O)c1ccc2ncccc2c1",
"N#CCCCOc1ccc2ocnc2c1",
"Nc1cccc2cnc(CC(=O)O)cc12",
"CCOC(=O)c1cccc2cnncc12",
"N#CCCCOc1ccc2ncoc2c1",
"NNC(=O)c1ccc2ccccc2c1O",
"CCOC(=O)c1ccnc2ncccc12",
"NNC(=O)c1cccc2cc(O)ccc12",
"CCOC(=O)c1cccc2nccnc12",
"NNc1cccc2cc3c(cc12)OCO3",
"[C-]#[N+]c1ccc2c(c1)N(CC)C(=O)CO2"... | [
0.02557223290205002,
0.02068542316555977,
0.02012905664741993,
0.01520354300737381,
0.012829517014324665,
0.010365871712565422,
0.009442661888897419,
0.00914696604013443,
0.008076416328549385,
0.007559483405202627,
0.006711883470416069,
0.006680472753942013,
0.006202171556651592,
0.0043341... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,525 | test | O=C(O)Cc1cn(-c2ccccc2)nc1 | [M-H]- | null | null | 201.06695 | 15 | null | null | 3,550 | 5,353 | 0.030245 | NC(C(=O)O)c1cnc2ccccc2c1 | 0.09996 | [
"NC(C(=O)O)c1cnc2ccccc2c1",
"NC(C(=O)O)c1cc2ccccc2cn1",
"NC(=O)CC(=O)c1cc2ccccc2[nH]1",
"NC(C(=O)O)c1ccc2ccccc2n1",
"COc1ccc2[nH]cc3c2c1NC(=O)C3",
"CC(C(=O)O)c1ncc2ccccc2n1",
"C=Cc1nc2c(C(=O)OC)cccc2[nH]1",
"C=Cc1nc2ccc(C(=O)OC)cc2[nH]1",
"C=C(C)C(=O)C(C#N)(C#N)C(=O)C(=C)C",
"C=CC(=O)OCc1cccc2[nH]... | [
0.09995952248573303,
0.09919996559619904,
0.09894097596406937,
0.09682828187942505,
0.09591209888458252,
0.09447513520717621,
0.09442558139562607,
0.09390926361083984,
0.09308911114931107,
0.0930381789803505,
0.09264332056045532,
0.09212688356637955,
0.09191851317882538,
0.0916988998651504... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,526 | test | O=C(O)Cc1cn(-c2ccccc2)nc1 | [M-H]- | null | null | 201.06695 | 20 | null | null | 3,794 | 5,353 | 0.033798 | COc1ccc2[nH]cc3c2c1NC(=O)C3 | 0.107656 | [
"COc1ccc2[nH]cc3c2c1NC(=O)C3",
"NC(=O)CC(=O)c1cc2ccccc2[nH]1",
"CC(=O)c1nc2ccccc2n(C)c1=O",
"NC(C(=O)O)c1cc2ccccc2cn1",
"C=Cc1nc2c(C(=O)OC)cccc2[nH]1",
"NC(C(=O)O)c1cnc2ccccc2c1",
"C=Cc1nc2ccc(C(=O)OC)cc2[nH]1",
"CC(=O)c1nc2ccccc2c(=O)n1C",
"NC(C(=O)O)c1ccc2ccccc2n1",
"CC(=O)Nc1cc(=O)c2ccccc2[nH]1... | [
0.10765630751848221,
0.10693848878145218,
0.10657905042171478,
0.10605353862047195,
0.10600148141384125,
0.10587236285209656,
0.10509197413921356,
0.10487973690032959,
0.1043173223733902,
0.10361135005950928,
0.1035274937748909,
0.1033431887626648,
0.1032840833067894,
0.10166142880916595,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,527 | test | Cc1ccccc1-c1n[nH]c(C(=O)O)c1 | [M-H]- | null | null | 201.06695 | 20 | null | null | 695 | 5,353 | 0.070367 | C=Cc1cnc2[nH]c(C(=O)OC)cc2c1 | 0.106747 | [
"C=Cc1cnc2[nH]c(C(=O)OC)cc2c1",
"NC(C(=O)O)c1cnc2ccccc2c1",
"COc1ccc2[nH]cc3c2c1NC(=O)C3",
"O=c1c2c(nc3c(O)cccn13)CCC2",
"NC(C(=O)O)c1cc2ccccc2cn1",
"CC(C=O)C(=O)c1nc2ccccc2[nH]1",
"CC(=O)c1nc2cc(C)ccc2c(=O)[nH]1",
"CC(=O)c1nc2ccccc2n(C)c1=O",
"C=C(C)c1ccc2[nH]nc(C(=O)O)c2c1",
"CC(=O)c1nc2c(C)cccc... | [
0.1067473366856575,
0.10346037149429321,
0.10345897078514099,
0.10261280834674835,
0.10260596871376038,
0.10239319503307343,
0.1022152528166771,
0.1021636426448822,
0.10175800323486328,
0.10137836635112762,
0.10072353482246399,
0.10063514113426208,
0.10014262050390244,
0.09903116524219513,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,528 | test | Cc1ccccc1-c1n[nH]c(C(=O)O)c1 | [M-H]- | null | null | 201.06695 | 20 | null | null | 634 | 5,353 | 0.068306 | CC(=O)c1nc(C)c2ccc(O)cc2n1 | 0.102851 | [
"CC(=O)c1nc(C)c2ccc(O)cc2n1",
"CC(=O)c1nc2cc(C)ccc2c(=O)[nH]1",
"C=C(C)c1ccc2[nH]nc(C(=O)O)c2c1",
"C=Cc1cnc2[nH]c(C(=O)OC)cc2c1",
"CC(=O)c1nc2ccc(C)cc2c(=O)[nH]1",
"CC(=O)c1nc(C)c2cc(O)ccc2n1",
"Nc1cc2ccccc2c(N)c1C(=O)O",
"CC(C=O)C(=O)c1nc2ccccc2[nH]1",
"Cc1cc2cccnc2c(N)c1C(=O)O",
"CC(=O)c1nc2c(C)... | [
0.1028514876961708,
0.10133732855319977,
0.10124904662370682,
0.09991233050823212,
0.09916014224290848,
0.0988699346780777,
0.09877088665962219,
0.09860864281654358,
0.09688641130924225,
0.09659196436405182,
0.09632263332605362,
0.09563298523426056,
0.09545470774173737,
0.09536509215831757... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,529 | test | Cc1ccccc1-c1n[nH]c(C(=O)O)c1 | [M-H]- | null | null | 201.06695 | 60 | null | null | 1,199 | 5,353 | 0.035137 | C=C(O)c1nc2cccc(C)c2c(=O)[nH]1 | 0.092425 | [
"C=C(O)c1nc2cccc(C)c2c(=O)[nH]1",
"CN(C)c1c(-c2cccnc2)c(=O)c1=O",
"Cc1cccc(-c2ocnc2C(N)=O)c1",
"Cc1ccc(-c2nocc2C(N)=O)cc1",
"CC(=O)c1cccc(-c2cnc(N)o2)c1",
"CC(=O)c1cc2cc(C(N)=O)ccc2[nH]1",
"NC(=O)c1cc2ccccc2c(N)c1O",
"Cc1cc(-c2ccoc2C(N)=O)ccn1",
"Cc1ccc(-c2ocnc2C(N)=O)cc1",
"Cc1cc(O)c2nc(C(N)=O)cc... | [
0.09242474287748337,
0.08889926970005035,
0.08865401148796082,
0.0884048193693161,
0.08823208510875702,
0.08820468932390213,
0.08759913593530655,
0.08730842918157578,
0.08722443878650665,
0.08684975653886795,
0.08633586019277573,
0.08614083379507065,
0.08465701341629028,
0.0831239372491836... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,530 | test | Cc1ccccc1-c1n[nH]c(C(=O)O)c1 | [M-H]- | null | null | 201.06695 | 15 | null | null | 753 | 5,353 | 0.068245 | C=Cc1cnc2[nH]c(C(=O)OC)cc2c1 | 0.103083 | [
"C=Cc1cnc2[nH]c(C(=O)OC)cc2c1",
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"NC(C(=O)O)c1cnc2ccccc2c1",
"NC(C(=O)O)c1cc2ccccc2cn1",
"CC(C=O)C(=O)c1nc2ccccc2[nH]1",
"O=c1c2c(nc3c(O)cccn13)CCC2",
"CC(=O)c1nc2ccccc2n(C)c1=O",
"O=C(O)C1(c2ccc3[nH]ncc3c2)CC1",
"O=c1[nH]nc(C2Cc3ccccc3C2)o1",
"COc1ccc2[nH]cc3c2c1NC(=O... | [
0.10308265686035156,
0.10240447521209717,
0.10235150158405304,
0.10124274343252182,
0.1001126617193222,
0.09972356259822845,
0.0987861156463623,
0.09811113774776459,
0.09805919229984283,
0.09785275161266327,
0.09763677418231964,
0.09751549363136292,
0.09729422628879547,
0.09716980159282684... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,531 | test | Cc1ccccc1-c1n[nH]c(C(=O)O)c1 | [M-H]- | null | null | 201.06695 | 20 | null | null | 615 | 5,353 | 0.066757 | CC(=O)c1nc(C)c2ccc(O)cc2n1 | 0.104316 | [
"CC(=O)c1nc(C)c2ccc(O)cc2n1",
"Nc1cc2ccccc2c(N)c1C(=O)O",
"CC(=O)c1nc2cc(C)ccc2c(=O)[nH]1",
"CC(=O)c1nc(C)c2cc(O)ccc2n1",
"C=C(C)c1ccc2[nH]nc(C(=O)O)c2c1",
"CC(=O)c1nc2ccc(C)cc2c(=O)[nH]1",
"Cc1cc2cccnc2c(N)c1C(=O)O",
"CC(C=O)C(=O)c1nc2ccccc2[nH]1",
"NC(=O)Nc1ccc2c(O)cccc2c1",
"C=Cc1cnc2[nH]c(C(=O... | [
0.10431563854217529,
0.10010343790054321,
0.09915850311517715,
0.09868809580802917,
0.09717346727848053,
0.09692505747079849,
0.09638898074626923,
0.0955125242471695,
0.09525174647569656,
0.09510649740695953,
0.09502026438713074,
0.09358535706996918,
0.09345375001430511,
0.0933983549475669... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,532 | test | Cc1ccccc1-c1n[nH]c(C(=O)O)c1 | [M-H]- | null | null | 201.06695 | 60 | null | null | 1,214 | 5,353 | 0.034848 | C=C(O)c1nc2cccc(C)c2c(=O)[nH]1 | 0.09288 | [
"C=C(O)c1nc2cccc(C)c2c(=O)[nH]1",
"Cc1cccc(-c2ocnc2C(N)=O)c1",
"CN(C)c1c(-c2cccnc2)c(=O)c1=O",
"Cc1ccc(-c2nocc2C(N)=O)cc1",
"CC(=O)c1cc2cc(C(N)=O)ccc2[nH]1",
"CC(=O)c1cccc(-c2cnc(N)o2)c1",
"NC(=O)c1cc2ccccc2c(N)c1O",
"Cc1ccc(-c2ocnc2C(N)=O)cc1",
"Cc1cc(-c2ccoc2C(N)=O)ccn1",
"Cc1cc(O)c2nc(C(N)=O)cc... | [
0.09287972003221512,
0.08980927616357803,
0.08928199112415314,
0.0891241654753685,
0.08886067569255829,
0.08851146697998047,
0.08833456039428711,
0.08831415325403214,
0.0879858136177063,
0.08775368332862854,
0.08698973804712296,
0.08655286580324173,
0.08481832593679428,
0.08423499763011932... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,533 | test | Cc1ccccc1-c1n[nH]c(C(=O)O)c1 | [M-H]- | null | null | 201.06695 | 15 | null | null | 755 | 5,353 | 0.068134 | C=Cc1cnc2[nH]c(C(=O)OC)cc2c1 | 0.103003 | [
"C=Cc1cnc2[nH]c(C(=O)OC)cc2c1",
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"NC(C(=O)O)c1cnc2ccccc2c1",
"NC(C(=O)O)c1cc2ccccc2cn1",
"CC(C=O)C(=O)c1nc2ccccc2[nH]1",
"O=c1c2c(nc3c(O)cccn13)CCC2",
"CC(=O)c1nc2ccccc2n(C)c1=O",
"O=c1[nH]nc(C2Cc3ccccc3C2)o1",
"O=C(O)C1(c2ccc3[nH]ncc3c2)CC1",
"COc1ccc2[nH]cc3c2c1NC(=O... | [
0.10300343483686447,
0.10238339751958847,
0.10229646414518356,
0.10118274390697479,
0.09999383985996246,
0.09967269003391266,
0.09865611046552658,
0.09807723760604858,
0.0980364978313446,
0.09776981174945831,
0.09752762317657471,
0.09736552834510803,
0.09718908369541168,
0.0970969870686531... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,534 | test | Cc1ccccc1-c1n[nH]c(C(=O)O)c1 | [M-H]- | null | null | 201.06695 | 20 | null | null | 615 | 5,353 | 0.066598 | CC(=O)c1nc(C)c2ccc(O)cc2n1 | 0.104161 | [
"CC(=O)c1nc(C)c2ccc(O)cc2n1",
"Nc1cc2ccccc2c(N)c1C(=O)O",
"CC(=O)c1nc2cc(C)ccc2c(=O)[nH]1",
"CC(=O)c1nc(C)c2cc(O)ccc2n1",
"C=C(C)c1ccc2[nH]nc(C(=O)O)c2c1",
"CC(=O)c1nc2ccc(C)cc2c(=O)[nH]1",
"Cc1cc2cccnc2c(N)c1C(=O)O",
"CC(C=O)C(=O)c1nc2ccccc2[nH]1",
"NC(=O)Nc1ccc2c(O)cccc2c1",
"C=Cc1cnc2[nH]c(C(=O... | [
0.10416056960821152,
0.09997884929180145,
0.09896722435951233,
0.09852994978427887,
0.09701304882764816,
0.09671378135681152,
0.09621688723564148,
0.0953720211982727,
0.0953279584646225,
0.09495539963245392,
0.09482261538505554,
0.09341434389352798,
0.09327317774295807,
0.09317342936992645... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,535 | test | Cc1cc(C(=O)O)c(-n2ccnc2)cc1 | [M-H]- | null | null | 201.06695 | 20 | null | null | 3,053 | 5,353 | 0.044013 | C=C(C(=O)O)c1ccc2c(c1)ncn2C | 0.10202 | [
"C=C(C(=O)O)c1ccc2c(c1)ncn2C",
"C=C(NC=O)c1cc(O)cc2cc[nH]c12",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"C=C(NC=O)c1[nH]c2ccccc2c1O",
"NC(=O)C(=O)Cn1cc2ccccc2c1",
"CC=C(C(=O)O)c1nc2ccccc2[nH]1",
"C=C(O)c1nc2ccccc2c(=O)n1C",
"C=C(NC=O)c1cc2cc[nH]c2cc1O",
"C=C(NC=O)c1ccc(O)c2cc[nH]c12",
"C=C(NC=O)c1ccc2cc[nH... | [
0.10201997309923172,
0.09673658758401871,
0.09655692428350449,
0.09492373466491699,
0.09491211175918579,
0.09456703066825867,
0.09455270320177078,
0.09331748634576797,
0.09320753812789917,
0.09295064210891724,
0.09294988214969635,
0.09292510151863098,
0.0927547961473465,
0.0916835069656372... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,536 | test | Cc1cc(C(=O)O)c(-n2ccnc2)cc1 | [M-H]- | null | null | 201.06695 | 20 | null | null | 3,428 | 5,353 | 0.026237 | NC(C(=O)O)c1cc2ccccc2cn1 | 0.084698 | [
"NC(C(=O)O)c1cc2ccccc2cn1",
"NC(C(=O)O)c1cnc2ccccc2c1",
"CC(=O)Nn1ccc2ccccc2c1=O",
"CC=C(C(=O)O)c1nc2ccccc2[nH]1",
"C=C(C(=O)OC)c1ccc2nc[nH]c2c1",
"C=Cc1cnc2[nH]c(C(=O)OC)cc2c1",
"NC(C(=O)O)c1ccc2ccccc2n1",
"Cc1ccc2cnc(=O)n(C)c(=O)c2c1",
"NC(=O)CC(=O)c1cc2ccccc2[nH]1",
"NC(C(=O)O)c1ccc2cccnc2c1",
... | [
0.08469848334789276,
0.08467288315296173,
0.08359687030315399,
0.08343139290809631,
0.08190898597240448,
0.08160416036844254,
0.08146359771490097,
0.08046263456344604,
0.08000513911247253,
0.07945574820041656,
0.07934854179620743,
0.07934568077325821,
0.07853876054286957,
0.078528858721256... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,537 | test | Cc1cc(C(=O)O)c(-n2ccnc2)cc1 | [M-H]- | null | null | 201.06695 | 60 | null | null | 3,019 | 5,353 | 0.016978 | N#CCCCOc1ccc2ncoc2c1 | 0.107228 | [
"N#CCCCOc1ccc2ncoc2c1",
"N#CCCCOc1ccc2ocnc2c1",
"N#Cc1oc2ccccc2c1OCCN",
"N#Cc1ccc(CNCc2ccco2)o1",
"COC(=O)C1CN1c1ccccc1C#N",
"N#Cc1cccc(OCCCO)c1C#N",
"N#CC(=O)Nc1ccc2c(c1)CCCO2",
"N#Cc1ccc(CNCc2ccoc2)o1",
"N#CCCCc1ccc2[nH]c(=O)oc2c1",
"N#Cc1ccc2c(c1)CCC2NC(=O)O",
"N#Cc1cccc2c1CCC2NC(=O)O",
"N#... | [
0.10722807049751282,
0.10398027300834656,
0.0980752557516098,
0.09070603549480438,
0.08962278068065643,
0.08834048360586166,
0.08742804825305939,
0.08676400780677795,
0.08621323108673096,
0.08603373169898987,
0.08590352535247803,
0.0835229754447937,
0.0835052877664566,
0.08324126154184341,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,538 | test | Cc1cc(C(=O)O)c(-n2ccnc2)cc1 | [M-H]- | null | null | 201.06695 | 15 | null | null | 3,243 | 5,353 | 0.035125 | NC(C(=O)O)c1cnc2ccccc2c1 | 0.099964 | [
"NC(C(=O)O)c1cnc2ccccc2c1",
"NC(C(=O)O)c1cc2ccccc2cn1",
"NC(=O)CC(=O)c1cc2ccccc2[nH]1",
"NC(C(=O)O)c1ccc2ccccc2n1",
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"O=c1[nH]nc(C2(c3ccccc3)CC2)o1",
"O=c1[nH][nH]c(=O)c2cc3c(cc12)CCC3",
"O=c1[nH]c2cc3c(cc2[nH]c1=O)CCC3",
"O=c1[nH]nc(C2Cc3ccccc3C2)o1",
"O=C(O)C1(c2ccc3... | [
0.0999642014503479,
0.09811469912528992,
0.09767822176218033,
0.09638269990682602,
0.09581078588962555,
0.09498080611228943,
0.09482508152723312,
0.09471964091062546,
0.0939476490020752,
0.09334038943052292,
0.0933002233505249,
0.09291116148233414,
0.09241420775651932,
0.09224406629800797,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,539 | test | Cc1cc(C(=O)O)c(-n2ccnc2)cc1 | [M-H]- | null | null | 201.06695 | 20 | null | null | 3,311 | 5,353 | 0.029075 | NC(C(=O)O)c1cnc2ccccc2c1 | 0.091453 | [
"NC(C(=O)O)c1cnc2ccccc2c1",
"NC(C(=O)O)c1cc2ccccc2cn1",
"NC(=O)C1(c2nc3ccccc3o2)CC1",
"NC(=O)CC(=O)c1cc2ccccc2[nH]1",
"NC(C(=O)O)c1ccc2ccccc2n1",
"C=Cc1cnc2[nH]c(C(=O)OC)cc2c1",
"O=c1[nH]nc(C2(c3ccccc3)CC2)o1",
"CC=C(C(=O)O)c1nc2ccccc2[nH]1",
"O=c1[nH][nH]c(=O)c2cc3c(cc12)CCC3",
"O=c1c2c(nc3c(O)cc... | [
0.0914534404873848,
0.08967708051204681,
0.08938951790332794,
0.08918358385562897,
0.08808576315641403,
0.08779594302177429,
0.0873497799038887,
0.08724433183670044,
0.08720558881759644,
0.087066650390625,
0.0868857353925705,
0.08647111058235168,
0.08608787506818771,
0.0852755531668663,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,540 | test | N#Cc1ccccc1N1CC(C(=O)O)C1 | [M-H]- | null | null | 201.06695 | 20 | null | null | 3,933 | 5,352 | 0.057471 | CN(C)c1c(-c2cccnc2)c(=O)c1=O | 0.139014 | [
"CN(C)c1c(-c2cccnc2)c(=O)c1=O",
"CC(=O)c1nc(C)c2ccc(O)cc2n1",
"CC(=O)c1cc2cc(C(N)=O)ccc2[nH]1",
"COc1cc2ccccc2c(C(N)=O)n1",
"Cc1ccc(-c2nocc2C(N)=O)cc1",
"Cc1ccc2cc(C(N)=O)c(=N)oc2c1",
"Cc1cc(-c2ccoc2C(N)=O)ccn1",
"CC(=O)c1nc(C)c2cccc(O)c2n1",
"Cc1cccc(-c2ocnc2C(N)=O)c1",
"Cc1ccccc1-c1nocc1C(N)=O",... | [
0.1390136480331421,
0.1378493309020996,
0.13525766134262085,
0.13516856729984283,
0.13458853960037231,
0.13329081237316132,
0.13276827335357666,
0.13271793723106384,
0.13176852464675903,
0.13128595054149628,
0.1311713457107544,
0.13112464547157288,
0.13062506914138794,
0.1301361322402954,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,541 | test | N#Cc1ccccc1N1CC(C(=O)O)C1 | [M-H]- | null | null | 201.06695 | 20 | null | null | 4,288 | 5,352 | 0.04141 | CN(C)c1c(-c2cccnc2)c(=O)c1=O | 0.130175 | [
"CN(C)c1c(-c2cccnc2)c(=O)c1=O",
"CC(=O)c1nc(C)c2ccc(O)cc2n1",
"CC(=O)c1cc2cc(C(N)=O)ccc2[nH]1",
"Cc1ccc(-c2nocc2C(N)=O)cc1",
"CC(=O)c1nc(C)c2cccc(O)c2n1",
"COc1cc2ccccc2c(C(N)=O)n1",
"C=C(O)c1nc2cccc(C)c2c(=O)[nH]1",
"Cc1cc(-c2ccoc2C(N)=O)ccn1",
"Cc1cccc(-c2ocnc2C(N)=O)c1",
"NC(=O)c1cc2ccccc2c(N)c... | [
0.13017523288726807,
0.12706054747104645,
0.12562403082847595,
0.12517763674259186,
0.12418995797634125,
0.12401510775089264,
0.12370409071445465,
0.12312322109937668,
0.12230375409126282,
0.12218289077281952,
0.12185642868280411,
0.1205797865986824,
0.12046864628791809,
0.1204513236880302... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,542 | test | N#Cc1ccccc1N1CC(C(=O)O)C1 | [M-H]- | null | null | 201.06695 | 60 | null | null | 4,502 | 5,352 | 0.009439 | CN(C)c1c(-c2cccnc2)c(=O)c1=O | 0.100426 | [
"CN(C)c1c(-c2cccnc2)c(=O)c1=O",
"Cc1ccc(-c2nocc2C(N)=O)cc1",
"C=C(O)c1nc2cccc(C)c2c(=O)[nH]1",
"Cc1cccc(-c2ocnc2C(N)=O)c1",
"Cc1ccc(-c2ocnc2C(N)=O)cc1",
"Cc1cc(-c2ccoc2C(N)=O)ccn1",
"CC(=O)c1cc2cc(C(N)=O)ccc2[nH]1",
"Cc1ccccc1-c1cc(C(N)=O)on1",
"Cc1ccc2ccc(C(N)=O)c(O)c2n1",
"CC(=O)c1cccc(-c2cnc(N)... | [
0.10042572766542435,
0.09850488603115082,
0.09836001694202423,
0.09766552597284317,
0.09677916765213013,
0.0964282900094986,
0.0955595001578331,
0.09507881104946136,
0.09485752880573273,
0.0943552777171135,
0.09411299228668213,
0.09372119605541229,
0.09367448091506958,
0.09294761717319489,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,543 | test | N#Cc1ccccc1N1CC(C(=O)O)C1 | [M-H]- | null | null | 201.06695 | 30 | null | null | 4,399 | 5,352 | 0.020412 | CN(C)c1c(-c2cccnc2)c(=O)c1=O | 0.112161 | [
"CN(C)c1c(-c2cccnc2)c(=O)c1=O",
"Cc1ccc(-c2nocc2C(N)=O)cc1",
"C=C(O)c1nc2cccc(C)c2c(=O)[nH]1",
"CC(=O)c1cc2cc(C(N)=O)ccc2[nH]1",
"Cc1cc(-c2ccoc2C(N)=O)ccn1",
"COc1cc2ccccc2c(C(N)=O)n1",
"Cc1ccc2ccc(C(N)=O)c(O)c2n1",
"NC(=O)c1cc2ccccc2c(N)c1O",
"CC(=O)c1nc(C)c2cccc(O)c2n1",
"CC(=O)c1cccc(-c2cnc(N)o... | [
0.11216143518686295,
0.10902097821235657,
0.10707694292068481,
0.10698694735765457,
0.1063954085111618,
0.10488496720790863,
0.10486321151256561,
0.10432339459657669,
0.1041908711194992,
0.10417669266462326,
0.10394752025604248,
0.10285623371601105,
0.10266531258821487,
0.10236620903015137... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,544 | test | N#Cc1ccccc1N1CC(C(=O)O)C1 | [M-H]- | null | null | 201.06695 | 20 | null | null | 4,208 | 5,352 | 0.05393 | CC(=O)c1nc(C)c2ccc(O)cc2n1 | 0.137467 | [
"CC(=O)c1nc(C)c2ccc(O)cc2n1",
"CN(C)c1c(-c2cccnc2)c(=O)c1=O",
"NNC(=O)c1ccccc1-c1ccco1",
"C=C(O)c1nc2cccc(C)c2c(=O)[nH]1",
"CC(=O)c1nc(C)c2cccc(O)c2n1",
"Cc1cccc(-c2ocnc2C(N)=O)c1",
"CC(=O)c1nc(C)c2cc(O)ccc2n1",
"CC(=O)c1cccc(-c2cnc(N)o2)c1",
"CC(=O)c1cc2cc(C(N)=O)ccc2[nH]1",
"NC(=O)c1cc2ccccc2c(N... | [
0.13746675848960876,
0.13117364048957825,
0.13102594017982483,
0.1306007206439972,
0.13049201667308807,
0.12978826463222504,
0.12935182452201843,
0.12811601161956787,
0.12810011208057404,
0.128058061003685,
0.12720446288585663,
0.12715725600719452,
0.1266641616821289,
0.1264287233352661,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,545 | test | N#Cc1ccccc1N1CC(C(=O)O)C1 | [M-H]- | null | null | 201.06695 | 60 | null | null | 4,522 | 5,352 | 0.007825 | CN(C)c1c(-c2cccnc2)c(=O)c1=O | 0.099972 | [
"CN(C)c1c(-c2cccnc2)c(=O)c1=O",
"Cc1ccc(-c2nocc2C(N)=O)cc1",
"C=C(O)c1nc2cccc(C)c2c(=O)[nH]1",
"Cc1cccc(-c2ocnc2C(N)=O)c1",
"Cc1ccc(-c2ocnc2C(N)=O)cc1",
"Cc1cc(-c2ccoc2C(N)=O)ccn1",
"CC(=O)c1cc2cc(C(N)=O)ccc2[nH]1",
"Cc1ccc2ccc(C(N)=O)c(O)c2n1",
"Cc1ccccc1-c1cc(C(N)=O)on1",
"Cc1cc(O)c2nc(C(N)=O)cc... | [
0.09997165203094482,
0.09818719327449799,
0.09755975008010864,
0.09693418443202972,
0.0963180735707283,
0.09588935226202011,
0.09486999362707138,
0.09429922699928284,
0.09412000328302383,
0.09367159754037857,
0.09343502670526505,
0.09297554194927216,
0.09274041652679443,
0.0920061022043228... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
503,546 | test | N#Cc1ccccc1N1CC(C(=O)O)C1 | [M-H]- | null | null | 201.06695 | 30 | null | null | 4,410 | 5,352 | 0.019367 | CN(C)c1c(-c2cccnc2)c(=O)c1=O | 0.112103 | [
"CN(C)c1c(-c2cccnc2)c(=O)c1=O",
"Cc1ccc(-c2nocc2C(N)=O)cc1",
"C=C(O)c1nc2cccc(C)c2c(=O)[nH]1",
"CC(=O)c1cc2cc(C(N)=O)ccc2[nH]1",
"Cc1cc(-c2ccoc2C(N)=O)ccn1",
"Cc1ccc2ccc(C(N)=O)c(O)c2n1",
"COc1cc2ccccc2c(C(N)=O)n1",
"Cc1cc(O)c2nc(C(N)=O)ccc2c1",
"NC(=O)c1cc2ccccc2c(N)c1O",
"CC(=O)c1nc(C)c2cccc(O)c... | [
0.11210309714078903,
0.109006866812706,
0.1068650484085083,
0.10674969106912613,
0.10628202557563782,
0.10475599765777588,
0.10460725426673889,
0.10396139323711395,
0.10391771793365479,
0.10390099883079529,
0.10389043390750885,
0.10256744921207428,
0.10254359990358353,
0.10170649737119675,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
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