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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
506,847 | test | Cc1c(NC(=O)c2ccco2)cc(C(=O)O)cc1 | [M+Na]+ | null | null | 268.05803 | 30 | null | null | 510 | 2,553 | -0.04475 | CCOC(=O)CC1=COC2=C(C=C(C=C12)O)C#N | 0.001853 | [
"CCOC(=O)CC1=COC2=C(C=C(C=C12)O)C#N",
"CCOC(=O)COC1=C(OC2=CC=CC=C21)C#N",
"COCC1=C(OC2=CC=CC=C21)C(=O)OCC#N",
"COC(=O)CCOC1=C(OC2=CC=CC=C21)C#N",
"CCOC(=O)C1=C(OC2=C(C=C(C=C12)O)C#N)C",
"CC(C(=O)O)NC(=O)C#CC#CC#CC=CCO",
"CCOC(=O)C(=CO)C(=O)C1=CC=C(C=C1)C#N",
"CONC(=O)C1=CC=CC2=CC(=CC(=C21)C=O)O",
"C... | [
0.0018525151535868645,
-0.0031865015625953674,
-0.006781022064387798,
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-0.011894569732248783,
-0.012164657935500145,
-0.012297610752284527,
-0.01232887431... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,848 | test | Cc1c(NC(=O)c2ccco2)cc(C(=O)O)cc1 | [M+Na]+ | null | null | 268.05803 | 20 | null | null | 504 | 2,553 | 0.010964 | CCOC(=O)C1=CC=C(C=C1)C=C(C#N)C(=O)O | 0.093006 | [
"CCOC(=O)C1=CC=C(C=C1)C=C(C#N)C(=O)O",
"COC1=C(C=CC(=C1)C=C(C#N)C(=O)OC=C)O",
"COC(=O)C1=CC=CC=C1C=C(C#N)C(=O)OC",
"COC(=O)C1=CC=C(C=C1)C=C(C#N)C(=O)OC",
"COC(=O)C(=C)COC(=O)C1=CC=C(C=C1)C#N",
"CC(C(=O)O)NC(=O)C#CC#CC#CC=CCO",
"C1=CC(=CC(=C1)C(=O)CC(=O)C(=O)O)CCC#N",
"CCOC(=O)C(=O)C=C(C1=CC=C(C=C1)C#N... | [
0.09300637245178223,
0.08631524443626404,
0.08426065742969513,
0.08380056917667389,
0.08280728757381439,
0.0825590118765831,
0.08058907836675644,
0.08051984012126923,
0.08004873991012573,
0.07944514602422714,
0.07872463762760162,
0.07804842293262482,
0.07790187746286392,
0.0778943523764610... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,849 | test | COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1 | [M+H]+ | null | null | 246.07608 | 20 | null | null | 454 | 2,553 | 0.096471 | C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1 | 0.142279 | [
"C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1",
"C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2",
"C1C(CN1C(=O)C2=CC(=O)C3=CC=CC=C3O2)O",
"C1CC1C(C(=O)O)N2C(=O)C3=CC=CC=C3C2=O",
"C1C2C(O2)C(=O)C=C1NC(=O)C3=CC=CC=C3O",
"C1C(C1C(=O)O)CN2C(=O)C3=CC=CC=C3C2=O",
"C1CC(C(=O)OC1)N2C(=O)C3=CC=CC=C3C2=O",
"C1CC1N2CC3=C(C2=O)C... | [
0.1422794610261917,
0.13979774713516235,
0.13745364546775818,
0.13540267944335938,
0.1345551759004593,
0.13419866561889648,
0.12938740849494934,
0.12926161289215088,
0.1290510594844818,
0.12895438075065613,
0.12870687246322632,
0.12783120572566986,
0.12758216261863708,
0.1275622546672821,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,850 | test | COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1 | [M+H]+ | null | null | 246.07608 | 20 | null | null | 1,337 | 2,553 | 0.06223 | C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1 | 0.140589 | [
"C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1",
"COC(=O)C1CCN2C3=C1C=CC=C3C(=O)C2=O",
"C1CC1N2CC3=C(C2=O)C=C(C=C3)C(=O)C(=O)O",
"CC1CC2=C3N1C(=O)C(=C(C3=CC=C2)O)C(=O)O",
"C1=CC=C(C=C1)CN2C(=O)C3C(C3C(=O)O)C2=O",
"C1C(CC2=C1C3=C(O2)C=CC(=C3)C(=O)N)C(=O)O",
"C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2",
"CC1=CC=C(C=... | [
0.14058879017829895,
0.1320202350616455,
0.13182315230369568,
0.13158604502677917,
0.13065829873085022,
0.12902139127254486,
0.12847007811069489,
0.12839190661907196,
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0.12457464635372162,
0.12372070550918579,
0.12292967736721039,
0.12287753820419312,
0.1225231438875198... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,851 | test | COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1 | [M+H]+ | null | null | 246.07608 | 60 | null | null | 741 | 2,553 | 0.105851 | C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1 | 0.165507 | [
"C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1",
"C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2",
"C1C(CN1C(=O)C2=CC(=O)C3=CC=CC=C3O2)O",
"C1C2C(O2)C(=O)C=C1NC(=O)C3=CC=CC=C3O",
"C1CC1C(C(=O)O)N2C(=O)C3=CC=CC=C3C2=O",
"C1C(CC2=C1C3=C(O2)C=CC(=C3)C(=O)N)C(=O)O",
"C1CC1N2CC3=C(C2=O)C=C(C=C3)C(=O)C(=O)O",
"C1C(C1C(=O)O)... | [
0.16550716757774353,
0.15725815296173096,
0.15338575839996338,
0.15245108306407928,
0.1521984338760376,
0.15211747586727142,
0.15135475993156433,
0.15039487183094025,
0.146275594830513,
0.1460529863834381,
0.14589141309261322,
0.14570148289203644,
0.14533022046089172,
0.1452767252922058,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,852 | test | COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1 | [M+H]+ | null | null | 246.07608 | 20 | null | null | 241 | 2,553 | 0.028805 | C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2 | 0.067629 | [
"C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2",
"C1=CC=C(C=C1)CN2C(=O)C3C(C3C(=O)O)C2=O",
"CC1=CC=C(C=C1)N2C(=O)C3C(C3C(=O)O)C2=O",
"CCOC(=O)N1C2C1C(=O)C3=CC=CC=C3C2=O",
"C1CC1(C(=O)CO)N2C(=O)C3=CC=CC=C3C2=O",
"CC(=O)N(C)C1C(=O)C2=CC=CC=C2C(=O)C1=O",
"COC(=O)C1C2=CC=CC=C2C(=O)C3N1C(=O)C3",
"C1CC2C3=C(C=CC=C3C... | [
0.06762927770614624,
0.06570671498775482,
0.0614779107272625,
0.06054375320672989,
0.05854521691799164,
0.05782086029648781,
0.057109180837869644,
0.056767724454402924,
0.056353937834501266,
0.05620903521776199,
0.05556977540254593,
0.055044613778591156,
0.054619207978248596,
0.05375781282... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,853 | test | COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1 | [M+H]+ | null | null | 246.07608 | 45 | null | null | 169 | 2,553 | 0.082984 | C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1 | 0.11637 | [
"C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1",
"C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2",
"C1C(CN1C(=O)C2=CC(=O)C3=CC=CC=C3O2)O",
"CC(=O)C1=C2C=CC=CN2C(=O)C(=C1O)C(=O)C",
"C1CC1C(C(=O)O)N2C(=O)C3=CC=CC=C3C2=O",
"CC(=O)N(C)C1C(=O)C2=CC=CC=C2C(=O)C1=O",
"C1=CC=C(C=C1)CN2C(=O)C3C(C3C(=O)O)C2=O",
"C1CC1(C(=O)CO)N... | [
0.11636991798877716,
0.11608128249645233,
0.1141946092247963,
0.11047782003879547,
0.10946664214134216,
0.10831949859857559,
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0.10549884289503098,
0.10530607402324677,
0.10522885620594025,
0.1045944094657898,
0.10446979850530624,
0.1041383445262909,
0.10394001007080078,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,854 | test | COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1 | [M+H]+ | null | null | 246.07608 | 60 | null | null | 488 | 2,553 | 0.102234 | C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1 | 0.152813 | [
"C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1",
"C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2",
"C1CC1C(C(=O)O)N2C(=O)C3=CC=CC=C3C2=O",
"C1C(CN1C(=O)C2=CC(=O)C3=CC=CC=C3O2)O",
"C1C2C(O2)C(=O)C=C1NC(=O)C3=CC=CC=C3O",
"C1C(C1C(=O)O)CN2C(=O)C3=CC=CC=C3C2=O",
"C1CC1N2CC3=C(C2=O)C=C(C=C3)C(=O)C(=O)O",
"C1CC(C(=O)OC1)N2C... | [
0.152812659740448,
0.1477012187242508,
0.14362281560897827,
0.14336040616035461,
0.14323240518569946,
0.1418280005455017,
0.13879095017910004,
0.1372016817331314,
0.13705593347549438,
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0.1363639384508133,
0.13586032390594482,
0.1356978416442871,
0.13552509248256683,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,855 | test | COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1 | [M+H]+ | null | null | 246.07608 | 20 | null | null | 291 | 2,553 | 0.017683 | C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2 | 0.058903 | [
"C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2",
"C1=CC=C(C=C1)CN2C(=O)C3C(C3C(=O)O)C2=O",
"CCOC(=O)N1C2C1C(=O)C3=CC=CC=C3C2=O",
"CC(=O)N(C)C1C(=O)C2=CC=CC=C2C(=O)C1=O",
"CC1=CC=C(C=C1)N2C(=O)C3C(C3C(=O)O)C2=O",
"COC(=O)C1C2=CC=CC=C2C(=O)C3N1C(=O)C3",
"C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1",
"C1CC1(C(=O)CO)N2... | [
0.05890322104096413,
0.054787226021289825,
0.05120982974767685,
0.05077175796031952,
0.050633128732442856,
0.04966338351368904,
0.049652788788080215,
0.04919198900461197,
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0.04768030345439911,
0.04650428518652916,
0.046462319791316986,
0.04595034569501877,
0.0458729043... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,856 | test | COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1 | [M+Na]+ | null | null | 268.05803 | 20 | null | null | 506 | 2,553 | 0.040696 | C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1 | 0.091307 | [
"C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1",
"C1C(CN1C(=O)C2=CC(=O)C3=CC=CC=C3O2)O",
"CC(=O)N(C)C1C(=O)C2=CC=CC=C2C(=O)C1=O",
"CC(=O)C1=C2C=CC=CN2C(=O)C(=C1O)C(=O)C",
"C1CC1N2CC3=C(C2=O)C=C(C=C3)C(=O)C(=O)O",
"C1CC1N2C=C(C(=O)C3=C2C=CC=C3O)C(=O)O",
"CC(=O)N(C)C1=C(C2=CC=CC=C2C(=O)C1=O)O",
"CN1C(=O)CC2=C1... | [
0.09130692481994629,
0.08700671792030334,
0.08535833656787872,
0.08344975113868713,
0.0816115140914917,
0.08160237967967987,
0.08107782900333405,
0.08078809827566147,
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0.07959149777889252,
0.07922207564115524,
0.07852791249752045,
0.07799048721790314,
0.07759110629558563... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,857 | test | COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1 | [M+Na]+ | null | null | 268.05803 | 20 | null | null | 419 | 2,553 | 0.03208 | C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1 | 0.080808 | [
"C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1",
"C1C(CN1C(=O)C2=CC(=O)C3=CC=CC=C3O2)O",
"CC(=O)N(C)C1C(=O)C2=CC=CC=C2C(=O)C1=O",
"CC(=O)C1=C2C=CC=CN2C(=O)C(=C1O)C(=O)C",
"C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2",
"C1CC1N2CC3=C(C2=O)C=C(C=C3)C(=O)C(=O)O",
"C1CC(=O)NC2=C1C=C(C=C2)C(=O)C=CC(=O)O",
"CN1C(=O)CC2=C1... | [
0.08080808818340302,
0.0776684582233429,
0.0760938823223114,
0.07258753478527069,
0.0706387609243393,
0.07040636241436005,
0.07037879526615143,
0.06999073922634125,
0.0698462575674057,
0.06783808767795563,
0.06783521175384521,
0.06756360083818436,
0.06712661683559418,
0.06672599911689758,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,858 | test | COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1 | [M+Na]+ | null | null | 268.05803 | 60 | null | null | 2 | 2,553 | 0.097531 | CC(=O)N(C)C1C(=O)C2=CC=CC=C2C(=O)C1=O | 0.108417 | [
"CC(=O)N(C)C1C(=O)C2=CC=CC=C2C(=O)C1=O",
"COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1",
"C1=CC=C2C=C(C(=CC2=C1)C(=O)NC(=O)CO)O",
"CC(=O)C1=C2C=CC=CN2C(=O)C(=C1O)C(=O)C",
"CC(C(=O)O)NC(=O)C#CC#CC#CC=CCO",
"CC1=CC2=C(C=C1)NC(=O)C(=C2C(=O)O)C(=O)C",
"C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2",
"C1CC1(C(=O)CO)N2C(=O)C3... | [
0.10841722786426544,
0.09753063321113586,
0.09415912628173828,
0.0935918539762497,
0.09331434965133667,
0.09133563190698624,
0.09070760011672974,
0.09042702615261078,
0.08922897279262543,
0.08907522261142731,
0.08812937140464783,
0.08753076940774918,
0.08718545734882355,
0.0870877057313919... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,859 | test | COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1 | [M+Na]+ | null | null | 268.05803 | 30 | null | null | 262 | 2,553 | 0.051921 | CC(=O)N(C)C1C(=O)C2=CC=CC=C2C(=O)C1=O | 0.091981 | [
"CC(=O)N(C)C1C(=O)C2=CC=CC=C2C(=O)C1=O",
"C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1",
"CC(=O)C1=C2C=CC=CN2C(=O)C(=C1O)C(=O)C",
"C1C(CN1C(=O)C2=CC(=O)C3=CC=CC=C3O2)O",
"C1CC(=O)NC2=C1C=C(C=C2)C(=O)C=CC(=O)O",
"CN1C(=O)CC2=C1C=CC(=C2)C(=O)C=CC(=O)O",
"CC(=O)N(C)C1=C(C2=CC=CC=C2C(=O)C1=O)O",
"CC(=O)C1=CC2=C... | [
0.09198132157325745,
0.09060043841600418,
0.08785738795995712,
0.0876217931509018,
0.08515796810388565,
0.08472868800163269,
0.08396531641483307,
0.08176890760660172,
0.08145886659622192,
0.08118695765733719,
0.08093416690826416,
0.08070287108421326,
0.0803060382604599,
0.07928507030010223... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,860 | test | COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1 | [M+Na]+ | null | null | 268.05803 | 20 | null | null | 395 | 2,553 | 0.028844 | C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1 | 0.076662 | [
"C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1",
"C1C(CN1C(=O)C2=CC(=O)C3=CC=CC=C3O2)O",
"CC(=O)N(C)C1C(=O)C2=CC=CC=C2C(=O)C1=O",
"CC(=O)C1=C2C=CC=CN2C(=O)C(=C1O)C(=O)C",
"C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2",
"C1CC(=O)NC2=C1C=C(C=C2)C(=O)C=CC(=O)O",
"CN1C(=O)CC2=C1C=CC(=C2)C(=O)C=CC(=O)O",
"C1CC1N2CC3=C(C2... | [
0.07666228711605072,
0.07422204315662384,
0.07229916006326675,
0.06849744915962219,
0.06736087799072266,
0.06668916344642639,
0.06622879207134247,
0.06602095812559128,
0.06565214693546295,
0.06380511820316315,
0.06349650025367737,
0.06349413096904755,
0.06312431395053864,
0.063118815422058... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,861 | test | O=C(O)c1c[nH]cc1-c1cc2c(cc1)OCCO2 | [M+H-H2O]+ | null | null | 228.06552 | 20 | null | null | 378 | 2,553 | 0.13463 | C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1 | 0.165983 | [
"C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1",
"C1C(CC2=C1C3=C(O2)C=CC(=C3)C(=O)N)C(=O)O",
"C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2",
"C1CC2=C(C(=O)NC3=C2C=CC(=C3)C(=O)O)OC1",
"COC1=C2C(=C3C(=C1)C(=CN3)C=O)C(=O)CCO2",
"C1CC1C(C(=O)O)N2C(=O)C3=CC=CC=C3C2=O",
"C1COC2=C(O1)C=C3C=CC(=NC3=C2)CC(=O)O",
"C1C(C1C(=O)... | [
0.16598311066627502,
0.16486728191375732,
0.1647113710641861,
0.16244295239448547,
0.16181713342666626,
0.16133245825767517,
0.1599382758140564,
0.15942078828811646,
0.1593201905488968,
0.15906693041324615,
0.15799731016159058,
0.15765134990215302,
0.15755951404571533,
0.15740779042243958,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,862 | test | O=C(O)c1c[nH]cc1-c1cc2c(cc1)OCCO2 | [M+H-H2O]+ | null | null | 228.06552 | 20 | null | null | 911 | 2,553 | 0.118323 | C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1 | 0.180251 | [
"C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1",
"C1C(CC2=C1C3=C(O2)C=CC(=C3)C(=O)N)C(=O)O",
"C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2",
"COC1=C2C(=C3C(=C1)C(=CN3)C=O)C(=O)CCO2",
"C1CC1N2CC3=C(C2=O)C=C(C=C3)C(=O)C(=O)O",
"C1C2=C(CN3C1=CC=C3C(=O)O)C(=C(C=C2)O)O",
"CC1=CC=CC=C1N2C(=O)C3C(C3C(=O)O)C2=O",
"COC1=C2C(... | [
0.18025065958499908,
0.17626672983169556,
0.17140865325927734,
0.16853845119476318,
0.16692376136779785,
0.16563373804092407,
0.1649763584136963,
0.16427749395370483,
0.16422894597053528,
0.16379046440124512,
0.16348892450332642,
0.16329671442508698,
0.16317541897296906,
0.1631206870079040... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,863 | test | O=C(O)c1c[nH]cc1-c1cc2c(cc1)OCCO2 | [M+H-H2O]+ | null | null | 228.06552 | 60 | null | null | 61 | 2,553 | 0.135598 | C1C(=CNC=C1C(=O)OC2=CC=CC=C2)C(=O)O | 0.151809 | [
"C1C(=CNC=C1C(=O)OC2=CC=CC=C2)C(=O)O",
"C1CC2=C(C(=O)NC3=C2C=CC(=C3)C(=O)O)OC1",
"C1C(=CN(C=C1C(=O)O)C2=CC=CC=C2)C(=O)O",
"C1C(=C(C(=CN1)C(=O)O)C2=CC=CC=C2)C(=O)O",
"C1C(C2=C(CO1)C(=O)NC(=O)O2)C3=CC=CC=C3",
"C1COC2=C(O1)C=C3C=CC(=NC3=C2)CC(=O)O",
"C1C=CC=CN1C2=CC(=C(C=C2)C(=O)O)C(=O)O",
"C1CC2=C(C1)C(... | [
0.15180855989456177,
0.15090607106685638,
0.15025582909584045,
0.1484113335609436,
0.14739641547203064,
0.14723491668701172,
0.14492347836494446,
0.14464108645915985,
0.14441107213497162,
0.14435161650180817,
0.14423774182796478,
0.14358371496200562,
0.1435304880142212,
0.14264768362045288... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,864 | test | O=C(O)c1c[nH]cc1-c1cc2c(cc1)OCCO2 | [M+H-H2O]+ | null | null | 228.06552 | 20 | null | null | 20 | 2,553 | 0.067112 | C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2 | 0.084368 | [
"C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2",
"C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1",
"CC(=O)N(C)C1C(=O)C2=CC=CC=C2C(=O)C1=O",
"C1CC1C(C(=O)O)N2C(=O)C3=CC=CC=C3C2=O",
"C1CC1(C(=O)CO)N2C(=O)C3=CC=CC=C3C2=O",
"C1=CC=C(C=C1)CN2C(=O)C3C(C3C(=O)O)C2=O",
"C1C(C1C(=O)O)CN2C(=O)C3=CC=CC=C3C2=O",
"CCOC(=O)N1C2C1C(... | [
0.0843677967786789,
0.07729898393154144,
0.07575458288192749,
0.0757087841629982,
0.07482893019914627,
0.07393106818199158,
0.07335473597049713,
0.07288074493408203,
0.07286863774061203,
0.07237136363983154,
0.07209529727697372,
0.07110483944416046,
0.06910423934459686,
0.06863068044185638... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,865 | test | O=C(O)c1c[nH]cc1-c1cc2c(cc1)OCCO2 | [M+H-H2O]+ | null | null | 228.06552 | 45 | null | null | 64 | 2,553 | 0.144926 | C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1 | 0.167109 | [
"C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1",
"C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2",
"C1C(CC2=C1C3=C(O2)C=CC(=C3)C(=O)N)C(=O)O",
"C1CC1C(C(=O)O)N2C(=O)C3=CC=CC=C3C2=O",
"COC1=C2C(=C3C(=C1)C(=CN3)C=O)C(=O)CCO2",
"C1C(CN1C(=O)C2=CC(=O)C3=CC=CC=C3O2)O",
"CC(=O)C1=C2C=CC=CN2C(=O)C(=C1O)C(=O)C",
"CN1C=C2CCC3=... | [
0.16710901260375977,
0.16360807418823242,
0.1609177589416504,
0.15967848896980286,
0.1590392142534256,
0.15887939929962158,
0.15786918997764587,
0.15681059658527374,
0.1565021127462387,
0.15643048286437988,
0.15597960352897644,
0.15575160086154938,
0.15550941228866577,
0.15543141961097717,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,866 | test | O=C(O)c1c[nH]cc1-c1cc2c(cc1)OCCO2 | [M+H-H2O]+ | null | null | 228.06552 | 60 | null | null | 52 | 2,553 | 0.135385 | C1C(=CNC=C1C(=O)OC2=CC=CC=C2)C(=O)O | 0.151218 | [
"C1C(=CNC=C1C(=O)OC2=CC=CC=C2)C(=O)O",
"C1CC2=C(C(=O)NC3=C2C=CC(=C3)C(=O)O)OC1",
"C1C(=CN(C=C1C(=O)O)C2=CC=CC=C2)C(=O)O",
"C1C(=C(C(=CN1)C(=O)O)C2=CC=CC=C2)C(=O)O",
"C1C(C2=C(CO1)C(=O)NC(=O)O2)C3=CC=CC=C3",
"C1COC2=C(O1)C=C3C=CC(=NC3=C2)CC(=O)O",
"C1C=CC=CN1C2=CC(=C(C=C2)C(=O)O)C(=O)O",
"C1CC2=C(C1)C(... | [
0.15121817588806152,
0.15035881102085114,
0.14972734451293945,
0.14781495928764343,
0.14693596959114075,
0.14646974205970764,
0.14425548911094666,
0.14401112496852875,
0.14390677213668823,
0.14388185739517212,
0.14380711317062378,
0.14308086037635803,
0.14281651377677917,
0.142008051276206... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,867 | test | O=C(O)c1c[nH]cc1-c1cc2c(cc1)OCCO2 | [M+H-H2O]+ | null | null | 228.06552 | 20 | null | null | 18 | 2,553 | 0.066425 | C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2 | 0.083546 | [
"C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2",
"C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1",
"C1CC1C(C(=O)O)N2C(=O)C3=CC=CC=C3C2=O",
"CC(=O)N(C)C1C(=O)C2=CC=CC=C2C(=O)C1=O",
"C1CC1(C(=O)CO)N2C(=O)C3=CC=CC=C3C2=O",
"C1=CC=C(C=C1)CN2C(=O)C3C(C3C(=O)O)C2=O",
"CCOC(=O)N1C2C1C(=O)C3=CC=CC=C3C2=O",
"C1C(C1C(=O)O)CN2C(... | [
0.08354644477367401,
0.07623489946126938,
0.07472200691699982,
0.07406748831272125,
0.07372570037841797,
0.07292719930410385,
0.0724480003118515,
0.07244140654802322,
0.0719706267118454,
0.0714792013168335,
0.07113800942897797,
0.07062598317861557,
0.06824424117803574,
0.0677303597331047,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,868 | test | O=C(O)c1c[nH]cc1-c1cc2c(cc1)OCCO2 | [M+H-H2O]+ | null | null | 228.06552 | 45 | null | null | 60 | 2,553 | 0.144515 | C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1 | 0.166394 | [
"C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1",
"C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2",
"C1C(CC2=C1C3=C(O2)C=CC(=C3)C(=O)N)C(=O)O",
"C1CC1C(C(=O)O)N2C(=O)C3=CC=CC=C3C2=O",
"C1C(CN1C(=O)C2=CC(=O)C3=CC=CC=C3O2)O",
"COC1=C2C(=C3C(=C1)C(=CN3)C=O)C(=O)CCO2",
"CC(=O)C1=C2C=CC=CN2C(=O)C(=C1O)C(=O)C",
"CN1C=C2CCC3=... | [
0.16639414429664612,
0.16298973560333252,
0.15993310511112213,
0.15901848673820496,
0.15805797278881073,
0.15789735317230225,
0.15705275535583496,
0.1558818221092224,
0.1558527797460556,
0.1556847095489502,
0.15499764680862427,
0.1548529714345932,
0.15483662486076355,
0.15454009175300598,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,869 | test | O=C(O)c1c[nH]cc1-c1cc2c(cc1)OCCO2 | [M+H]+ | null | null | 246.07608 | 20 | null | null | 1,811 | 2,553 | 0.098565 | C1C(CC2=C1C3=C(O2)C=CC(=C3)C(=O)N)C(=O)O | 0.186692 | [
"C1C(CC2=C1C3=C(O2)C=CC(=C3)C(=O)N)C(=O)O",
"C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1",
"COC1=C2C(=C3C(=C1)C(=CN3)C=O)C(=O)CCO2",
"CC1CC2=C3N1C(=O)C(=C(C3=CC=C2)O)C(=O)O",
"C1CC1(C2=C3C(=C(C=C2)C=O)OCCO3)N=C=O",
"C1CC1N2CC3=C(C2=O)C=C(C=C3)C(=O)C(=O)O",
"C1C2=C(CN3C1=CC=C3C(=O)O)C(=C(C=C2)O)O",
"COC1=C2... | [
0.1866919994354248,
0.1846923828125,
0.17802870273590088,
0.17439091205596924,
0.17405569553375244,
0.17374542355537415,
0.1737126260995865,
0.17300748825073242,
0.17214533686637878,
0.17178764939308167,
0.1706843078136444,
0.17053252458572388,
0.17029501497745514,
0.1700422167778015,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,870 | test | O=C(O)c1c[nH]cc1-c1cc2c(cc1)OCCO2 | [M+H]+ | null | null | 246.07608 | 20 | null | null | 1,689 | 2,553 | 0.081929 | C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1 | 0.169735 | [
"C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1",
"C1C(CC2=C1C3=C(O2)C=CC(=C3)C(=O)N)C(=O)O",
"CC1CC2=C3N1C(=O)C(=C(C3=CC=C2)O)C(=O)O",
"C1CC1N2CC3=C(C2=O)C=C(C=C3)C(=O)C(=O)O",
"COC(=O)C1CCN2C3=C1C=CC=C3C(=O)C2=O",
"COC1=C2C(=C3C(=C1)C(=CN3)C=O)C(=O)CCO2",
"C1=CC=C(C=C1)CN2C(=O)C3C(C3C(=O)O)C2=O",
"C1CC(=O)N... | [
0.169734925031662,
0.1681331843137741,
0.16076092422008514,
0.15932556986808777,
0.1586744487285614,
0.15675511956214905,
0.1564011573791504,
0.15599006414413452,
0.15579330921173096,
0.15559089183807373,
0.15535658597946167,
0.15476679801940918,
0.15444022417068481,
0.15320640802383423,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,871 | test | O=C(O)c1c[nH]cc1-c1cc2c(cc1)OCCO2 | [M+H]+ | null | null | 246.07608 | 60 | null | null | 72 | 2,553 | 0.145041 | C1CC2=C(C(=O)NC3=C2C=CC(=C3)C(=O)O)OC1 | 0.163557 | [
"C1CC2=C(C(=O)NC3=C2C=CC(=C3)C(=O)O)OC1",
"C1COC2=C(O1)C=C3C=CC(=NC3=C2)CC(=O)O",
"C1C(C2=C(CO1)C(=O)NC(=O)O2)C3=CC=CC=C3",
"C1C(CC2=C1C3=C(O2)C=CC(=C3)C(=O)N)C(=O)O",
"C1C(=CN(C=C1C(=O)O)C2=CC=CC=C2)C(=O)O",
"C1CC(C(=O)OC1)N2C(=O)C3=CC=CC=C3C2=O",
"C1C(=C(C(=CN1)C(=O)O)C2=CC=CC=C2)C(=O)O",
"C1CC(=O)N... | [
0.16355660557746887,
0.15985877811908722,
0.1587539166212082,
0.15831097960472107,
0.15826600790023804,
0.15781360864639282,
0.15726721286773682,
0.1571033000946045,
0.15664692223072052,
0.1564875692129135,
0.15627257525920868,
0.15584346652030945,
0.15530149638652802,
0.15464799106121063,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,872 | test | O=C(O)c1c[nH]cc1-c1cc2c(cc1)OCCO2 | [M+H]+ | null | null | 246.07608 | 30 | null | null | 191 | 2,553 | 0.062332 | C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2 | 0.100709 | [
"C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2",
"C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1",
"C1=CC=C(C=C1)CN2C(=O)C3C(C3C(=O)O)C2=O",
"CC1=CC=C(C=C1)N2C(=O)C3C(C3C(=O)O)C2=O",
"CC1CC2=C3N1C(=O)C(=C(C3=CC=C2)O)C(=O)O",
"COC(=O)C1C2=CC=CC=C2C(=O)C3N1C(=O)C3",
"CCOC(=O)N1C2C1C(=O)C3=CC=CC=C3C2=O",
"COC(=O)C1CCN2C3... | [
0.10070937126874924,
0.10013509541749954,
0.09612153470516205,
0.09274204075336456,
0.09262078255414963,
0.09236058592796326,
0.09068988263607025,
0.09065825492143631,
0.09034237265586853,
0.08980808407068253,
0.08962143957614899,
0.08883585780858994,
0.08846928179264069,
0.087253183126449... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,873 | test | O=C(O)c1c[nH]cc1-c1cc2c(cc1)OCCO2 | [M+H]+ | null | null | 246.07608 | 20 | null | null | 125 | 2,553 | 0.042458 | C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2 | 0.077146 | [
"C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2",
"C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1",
"C1=CC=C(C=C1)CN2C(=O)C3C(C3C(=O)O)C2=O",
"CCOC(=O)N1C2C1C(=O)C3=CC=CC=C3C2=O",
"COC(=O)C1C2=CC=CC=C2C(=O)C3N1C(=O)C3",
"C1CC1C(C(=O)O)N2C(=O)C3=CC=CC=C3C2=O",
"CC1=CC=C(C=C1)N2C(=O)C3C(C3C(=O)O)C2=O",
"C1CC1(C(=O)CO)N2C... | [
0.07714567333459854,
0.07070138305425644,
0.0700107216835022,
0.0696323812007904,
0.0688355341553688,
0.06594013422727585,
0.06559207290410995,
0.065325528383255,
0.06503529101610184,
0.06495803594589233,
0.06435325741767883,
0.06294159591197968,
0.0627124011516571,
0.06257349252700806,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,874 | test | COc1ccccc1-n1cc(C(=O)O)ccc1=O | [M+H]+ | null | null | 246.07608 | 20 | null | null | 1,122 | 2,553 | 0.077891 | C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1 | 0.152427 | [
"C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1",
"C1C(CC2=C1C3=C(O2)C=CC(=C3)C(=O)N)C(=O)O",
"C1CC1N2CC3=C(C2=O)C=C(C=C3)C(=O)C(=O)O",
"COC(=O)C1CCN2C3=C1C=CC=C3C(=O)C2=O",
"C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2",
"C1=CC=C(C=C1)CN2C(=O)C3C(C3C(=O)O)C2=O",
"C1C(CN1C(=O)C2=CC(=O)C3=CC=CC=C3O2)O",
"CC1=CC=CC=C1N... | [
0.15242667496204376,
0.1423986405134201,
0.14179086685180664,
0.13852620124816895,
0.13798153400421143,
0.13705357909202576,
0.1366305649280548,
0.13605093955993652,
0.13598227500915527,
0.13525833189487457,
0.13494421541690826,
0.1349150389432907,
0.13377422094345093,
0.13256610929965973,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,875 | test | COc1ccccc1-n1cc(C(=O)O)ccc1=O | [M+H]+ | null | null | 246.07608 | 20 | null | null | 1,132 | 2,553 | 0.073452 | C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1 | 0.147767 | [
"C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1",
"COC(=O)C1CCN2C3=C1C=CC=C3C(=O)C2=O",
"C1CC1N2CC3=C(C2=O)C=C(C=C3)C(=O)C(=O)O",
"C1C(CC2=C1C3=C(O2)C=CC(=C3)C(=O)N)C(=O)O",
"CC1CC2=C3N1C(=O)C(=C(C3=CC=C2)O)C(=O)O",
"C1=CC=C(C=C1)CN2C(=O)C3C(C3C(=O)O)C2=O",
"COC1=C2C3=C(C=C1)C=CC(=O)N3C(CO2)C=O",
"CC1=CC=CC=C... | [
0.14776702225208282,
0.13955658674240112,
0.13897952437400818,
0.13894009590148926,
0.13840176165103912,
0.13705980777740479,
0.13593441247940063,
0.13573598861694336,
0.1353348344564438,
0.13457952439785004,
0.13311010599136353,
0.13148579001426697,
0.13120833039283752,
0.1311777979135513... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,876 | test | COc1ccccc1-n1cc(C(=O)O)ccc1=O | [M+H]+ | null | null | 246.07608 | 60 | null | null | 783 | 2,553 | 0.122513 | C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1 | 0.182121 | [
"C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1",
"C1C(CC2=C1C3=C(O2)C=CC(=C3)C(=O)N)C(=O)O",
"C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2",
"C1C(CN1C(=O)C2=CC(=O)C3=CC=CC=C3O2)O",
"C1CC2=C(C(=O)NC3=C2C=CC(=C3)C(=O)O)OC1",
"COC1=C2C(=C3C(=C1)C(=CN3)C=O)C(=O)CCO2",
"C1C(C1C(=O)O)CN2C(=O)C3=CC=CC=C3C2=O",
"C1CC1C(C(=O... | [
0.18212085962295532,
0.1766006052494049,
0.1733655035495758,
0.17151138186454773,
0.16868560016155243,
0.16841283440589905,
0.16790235042572021,
0.1678842008113861,
0.16711559891700745,
0.16627946496009827,
0.16558173298835754,
0.16529729962348938,
0.16423091292381287,
0.16422554850578308,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,877 | test | COc1ccccc1-n1cc(C(=O)O)ccc1=O | [M+H]+ | null | null | 246.07608 | 20 | null | null | 242 | 2,553 | 0.032866 | C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2 | 0.07232 | [
"C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2",
"C1=CC=C(C=C1)CN2C(=O)C3C(C3C(=O)O)C2=O",
"CC1=CC=C(C=C1)N2C(=O)C3C(C3C(=O)O)C2=O",
"CCOC(=O)N1C2C1C(=O)C3=CC=CC=C3C2=O",
"C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1",
"COC(=O)C1C2=CC=CC=C2C(=O)C3N1C(=O)C3",
"CC1CC2=C3N1C(=O)C(=C(C3=CC=C2)O)C(=O)O",
"C1CC1(C(=O)CO)N... | [
0.07231976091861725,
0.07099758088588715,
0.06701643764972687,
0.06515225768089294,
0.0625700056552887,
0.06249110400676727,
0.062490686774253845,
0.0624844953417778,
0.06123976781964302,
0.06045450642704964,
0.06034737080335617,
0.059866394847631454,
0.05870041996240616,
0.057712208479642... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,878 | test | COc1ccccc1-n1cc(C(=O)O)ccc1=O | [M+H]+ | null | null | 246.07608 | 45 | null | null | 355 | 2,553 | 0.10944 | C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1 | 0.160396 | [
"C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1",
"C1C(CN1C(=O)C2=CC(=O)C3=CC=CC=C3O2)O",
"C1CC1N2CC3=C(C2=O)C=C(C=C3)C(=O)C(=O)O",
"CC1=CC=CC=C1N2C(=O)C3C(C3C(=O)O)C2=O",
"COC1=C2C3=C(C=C1)C=CC(=O)N3C(CO2)C=O",
"C1CC1(C2=C3C(=C(C=C2)C=O)OCCO3)N=C=O",
"C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2",
"CC(=O)C1=C2C=CC=C... | [
0.16039645671844482,
0.15044453740119934,
0.14714661240577698,
0.14600372314453125,
0.14586129784584045,
0.14574289321899414,
0.14549574255943298,
0.14543242752552032,
0.14464034140110016,
0.14439958333969116,
0.14435511827468872,
0.1431020200252533,
0.14260897040367126,
0.1425968408584594... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,879 | test | COc1ccccc1-n1cc(C(=O)O)ccc1=O | [M+H]+ | null | null | 246.07608 | 60 | null | null | 583 | 2,553 | 0.11464 | C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1 | 0.167965 | [
"C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1",
"C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2",
"C1C(CN1C(=O)C2=CC(=O)C3=CC=CC=C3O2)O",
"C1C(CC2=C1C3=C(O2)C=CC(=C3)C(=O)N)C(=O)O",
"C1CC1C(C(=O)O)N2C(=O)C3=CC=CC=C3C2=O",
"C1C(C1C(=O)O)CN2C(=O)C3=CC=CC=C3C2=O",
"C1C2C(O2)C(=O)C=C1NC(=O)C3=CC=CC=C3O",
"C1CC(C(=O)OC1)N... | [
0.16796493530273438,
0.1626889705657959,
0.1597619503736496,
0.15790137648582458,
0.15778908133506775,
0.1576722264289856,
0.15449325740337372,
0.15346893668174744,
0.15342557430267334,
0.1531195193529129,
0.1525702029466629,
0.1524817794561386,
0.15218308568000793,
0.1515212208032608,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,880 | test | COc1ccccc1-n1cc(C(=O)O)ccc1=O | [M+H]+ | null | null | 246.07608 | 20 | null | null | 223 | 2,553 | 0.033592 | C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2 | 0.072024 | [
"C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2",
"C1=CC=C(C=C1)CN2C(=O)C3C(C3C(=O)O)C2=O",
"CC1=CC=C(C=C1)N2C(=O)C3C(C3C(=O)O)C2=O",
"CCOC(=O)N1C2C1C(=O)C3=CC=CC=C3C2=O",
"C1CC1(C(=O)CO)N2C(=O)C3=CC=CC=C3C2=O",
"C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1",
"COC(=O)C1C2=CC=CC=C2C(=O)C3N1C(=O)C3",
"CC1CC2=C3N1C(=O)C... | [
0.07202416658401489,
0.07021911442279816,
0.0662023052573204,
0.06446941941976547,
0.062265630811452866,
0.06207067146897316,
0.061957426369190216,
0.06149476766586304,
0.060732949525117874,
0.060585588216781616,
0.060290973633527756,
0.0596633106470108,
0.0585077628493309,
0.0570986978709... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,881 | test | COc1ccccc1-n1cc(C(=O)O)ccc1=O | [M+H]+ | null | null | 246.07608 | 45 | null | null | 253 | 2,553 | 0.101713 | C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1 | 0.146593 | [
"C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1",
"C1C(CN1C(=O)C2=CC(=O)C3=CC=CC=C3O2)O",
"C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2",
"CC(=O)C1=C2C=CC=CN2C(=O)C(=C1O)C(=O)C",
"C1CC1N2CC3=C(C2=O)C=C(C=C3)C(=O)C(=O)O",
"CC1=CC=CC=C1N2C(=O)C3C(C3C(=O)O)C2=O",
"C1=CC=C(C=C1)CN2C(=O)C3C(C3C(=O)O)C2=O",
"C1CC1N2C=C(C(=... | [
0.14659330248832703,
0.1388557255268097,
0.13504530489444733,
0.13494077324867249,
0.133402481675148,
0.13207900524139404,
0.1315828412771225,
0.13146844506263733,
0.13103137910366058,
0.1309388279914856,
0.13008953630924225,
0.12973225116729736,
0.128713920712471,
0.12861350178718567,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,882 | test | COc1ccccc1-n1cc(C(=O)O)ccc1=O | [M+Na]+ | null | null | 268.05803 | 30 | null | null | 45 | 2,553 | 0.06241 | CCOC(=O)C1=CC=C(C=C1)C=C(C#N)C(=O)O | 0.084781 | [
"CCOC(=O)C1=CC=C(C=C1)C=C(C#N)C(=O)O",
"CCC(C1=CC=C(C=C1)C(=O)C(=O)C#N)C(=O)O",
"CCOC(=O)C(=O)C=C(C1=CC=C(C=C1)C#N)O",
"CC(=O)N(C)C1C(=O)C2=CC=CC=C2C(=O)C1=O",
"COC(=O)C1=CC=CC=C1C=C(C#N)C(=O)OC",
"COC(=O)C1=CC=C(C=C1)C=C(C#N)C(=O)OC",
"COC1=C(C=CC(=C1)C=C(C#N)C(=O)OC=C)O",
"CCOC(=O)C=C(C#N)C1=CC=C(C=... | [
0.0847812294960022,
0.08013279736042023,
0.07907329499721527,
0.07804709672927856,
0.07769832015037537,
0.07725577056407928,
0.07637569308280945,
0.07577238976955414,
0.07497626543045044,
0.07385167479515076,
0.07380720227956772,
0.07345186173915863,
0.07256244868040085,
0.0724462270736694... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,883 | test | COc1ccccc1-n1cc(C(=O)O)ccc1=O | [M+Na]+ | null | null | 268.05803 | 20 | null | null | 10 | 2,553 | 0.064455 | CC(=O)N(C)C1C(=O)C2=CC=CC=C2C(=O)C1=O | 0.080771 | [
"CC(=O)N(C)C1C(=O)C2=CC=CC=C2C(=O)C1=O",
"CC(=O)N(C)C1=C(C2=CC=CC=C2C(=O)C1=O)O",
"CCOC(=O)C1=CC=C(C=C1)C=C(C#N)C(=O)O",
"CCC(C1=CC=C(C=C1)C(=O)C(=O)C#N)C(=O)O",
"CCOC(=O)C(=O)C=C(C1=CC=C(C=C1)C#N)O",
"CC(C(=O)O)NC(=O)C#CC#CC#CC=CCO",
"COC(=O)CNC1=CC(=O)C2=CC=CC=C2C1=O",
"COC(=O)C1=C2C(=O)C=CC(=C2C(=C... | [
0.08077143132686615,
0.07073621451854706,
0.07069402188062668,
0.06968699395656586,
0.06799156963825226,
0.06768309324979782,
0.06569545716047287,
0.0655696913599968,
0.06521181017160416,
0.064455047249794,
0.06411681324243546,
0.06398852169513702,
0.06338417530059814,
0.06294666975736618,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,884 | test | COc1ccccc1-n1cc(C(=O)O)ccc1=O | [M+Na]+ | null | null | 268.05803 | 60 | null | null | 6 | 2,553 | 0.076856 | CC(=O)N(C)C1C(=O)C2=CC=CC=C2C(=O)C1=O | 0.092079 | [
"CC(=O)N(C)C1C(=O)C2=CC=CC=C2C(=O)C1=O",
"CC(=O)N(C)C1=C(C2=CC=CC=C2C(=O)C1=O)O",
"COC(=O)C1=C2C(=O)C=CC(=C2C(=C)NC1=C)O",
"C1=CC=C2C=C(C(=CC2=C1)C(=O)NC(=O)CO)O",
"CC(=O)C1=C2C=CC=CN2C(=O)C(=C1O)C(=O)C",
"COc1ccccc1-n1cc(C(=O)O)ccc1=O",
"COC(=O)CNC1=CC(=O)C2=CC=CC=C2C1=O",
"CC1=CC2=C(C=C1)NC(=O)C(=C2... | [
0.0920790433883667,
0.08434218168258667,
0.07850125432014465,
0.07758119702339172,
0.07722686976194382,
0.07685599476099014,
0.07453179359436035,
0.07324923574924469,
0.07304425537586212,
0.07282304763793945,
0.07099753618240356,
0.06964807212352753,
0.06949731707572937,
0.0694785490632057... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,885 | test | COc1ccccc1-n1cc(C(=O)O)ccc1=O | [M+Na]+ | null | null | 268.05803 | 30 | null | null | 407 | 2,553 | -0.041968 | CCOC(=O)CC1=COC2=C(C=C(C=C12)O)C#N | 0.001853 | [
"CCOC(=O)CC1=COC2=C(C=C(C=C12)O)C#N",
"CCOC(=O)COC1=C(OC2=CC=CC=C21)C#N",
"COCC1=C(OC2=CC=CC=C21)C(=O)OCC#N",
"COC(=O)CCOC1=C(OC2=CC=CC=C21)C#N",
"CCOC(=O)C1=C(OC2=C(C=C(C=C12)O)C#N)C",
"CC(C(=O)O)NC(=O)C#CC#CC#CC=CCO",
"CCOC(=O)C(=CO)C(=O)C1=CC=C(C=C1)C#N",
"CONC(=O)C1=CC=CC2=CC(=CC(=C21)C=O)O",
"C... | [
0.0018525151535868645,
-0.0031865015625953674,
-0.006781022064387798,
-0.0070910463109612465,
-0.007255085278302431,
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-0.008944382891058922,
-0.010051047429442406,
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-0.011894569732248783,
-0.012164657935500145,
-0.012297610752284527,
-0.01232887431... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,886 | test | Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1 | [M+H-H2O]+ | null | null | 228.06552 | 20 | null | null | 5 | 2,553 | 0.130831 | C1COC2=C(C=C(C=C2)C=C(C#N)C(=O)O)OC1 | 0.135578 | [
"C1COC2=C(C=C(C=C2)C=C(C#N)C(=O)O)OC1",
"CCOCOC1=CC2=C(C=C1)C=C(C(=O)O2)C#N",
"C=CCN1C(=O)C(OC1=O)C(=O)C2=CC=CC=C2",
"C=CCOC1=C2C=CC=CN2C(=O)C(=C1)C(=O)O",
"Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1",
"C1COC2=C(O1)C=CC(=C2)C=CC(=O)OCC#N",
"CCOC(=O)C(=CC1=C2C=C(C=C1)OCO2)C#N",
"C#CCN1C(=O)CCOC2=C1C=CC(=C2)C(=O)... | [
0.13557758927345276,
0.13519072532653809,
0.13356932997703552,
0.1324388086795807,
0.13083098828792572,
0.13068488240242004,
0.13060180842876434,
0.1298181563615799,
0.12964999675750732,
0.12830346822738647,
0.12728792428970337,
0.12700624763965607,
0.1268472522497177,
0.12650632858276367,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,887 | test | Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1 | [M+H-H2O]+ | null | null | 228.06552 | 20 | null | null | 2 | 2,553 | 0.132788 | CCOCOC1=CC2=C(C=C1)C=C(C(=O)O2)C#N | 0.134286 | [
"CCOCOC1=CC2=C(C=C1)C=C(C(=O)O2)C#N",
"Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1",
"COC(=O)N1C(=O)CC(=CC2=CC=CC=C2)C1=O",
"CC1=C(C(=O)N(C(=O)O1)C2=CC=CC=C2)C(=O)C",
"C=CCOC1=C2C=CC=CN2C(=O)C(=C1)C(=O)O",
"C1C(=CNC=C1C(=O)OC2=CC=CC=C2)C(=O)O",
"C1COC2=C(C=C(C=C2)C=C(C#N)C(=O)O)OC1",
"C1CC(C(=O)OC1)N2C(=O)C3=CC=... | [
0.13428561389446259,
0.13278800249099731,
0.12864799797534943,
0.1277426779270172,
0.1274992823600769,
0.12733660638332367,
0.1272868812084198,
0.12701770663261414,
0.12701570987701416,
0.1270149052143097,
0.1260349154472351,
0.12441694736480713,
0.12388688325881958,
0.123782679438591,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,888 | test | Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1 | [M+H-H2O]+ | null | null | 228.06552 | 60 | null | null | 819 | 2,553 | 0.09337 | CCOCOC1=C(C(=O)OC2=CC=CC=C21)C#N | 0.136034 | [
"CCOCOC1=C(C(=O)OC2=CC=CC=C21)C#N",
"CC(=O)OC=C1C(=O)OC(=N1)CC2=CC=CC=C2",
"C1COC(=C(C#N)C(=O)OCC2=CC=CC=C2)O1",
"CC1=CC(=NOC(=O)C2=CC=CO2)C=C(C1=O)C",
"CCOCOC1=CC2=C(C=C1)C=C(C(=O)O2)C#N",
"CC1=CC(=NOC(=O)C2=CC=CO2)C(=CC1=O)C",
"CC(=NOC(=O)C1=CC=CO1)C2=CC=CC=C2O",
"C1C(=CNC=C1C(=O)OC2=CC=CC=C2)C(=O)O... | [
0.13603411614894867,
0.13536939024925232,
0.1324509233236313,
0.1301461160182953,
0.13012048602104187,
0.1300060898065567,
0.12819892168045044,
0.12768974900245667,
0.1276284158229828,
0.12757505476474762,
0.12727698683738708,
0.12718941271305084,
0.12697741389274597,
0.12599480152130127,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,889 | test | Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1 | [M+H-H2O]+ | null | null | 228.06552 | 30 | null | null | 1 | 2,553 | 0.146106 | Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1 | 0.146106 | [
"Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1",
"CCOCOC1=CC2=C(C=C1)C=C(C(=O)O2)C#N",
"CC1=C(C(=O)N(C(=O)O1)C2=CC=CC=C2)C(=O)C",
"C1CC(C(=O)OC1)N2C(=O)C3=CC=CC=C3C2=O",
"CC(=O)C1=C2C=CC=CN2C(=O)C(=C1O)C(=O)C",
"C1CC1C(C(=O)O)N2C(=O)C3=CC=CC=C3C2=O",
"C1C(CN1C(=O)C2=CC(=O)C3=CC=CC=C3O2)O",
"C1CC(=O)NC(=O)C1C2C(=O)... | [
0.14610624313354492,
0.1294575333595276,
0.1273091435432434,
0.1242203414440155,
0.1238902360200882,
0.12338494509458542,
0.12336800992488861,
0.12285149842500687,
0.12271469831466675,
0.12267126142978668,
0.12260377407073975,
0.12211928516626358,
0.1221156120300293,
0.12155644595623016,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,890 | test | Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1 | [M+H-H2O]+ | null | null | 228.06552 | 20 | null | null | 1 | 2,553 | 0.106196 | Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1 | 0.106196 | [
"Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1",
"C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2",
"CC(=O)N(C)C1C(=O)C2=CC=CC=C2C(=O)C1=O",
"C1CC1C(C(=O)O)N2C(=O)C3=CC=CC=C3C2=O",
"C1C(CN1C(=O)C2=CC(=O)C3=CC=CC=C3O2)O",
"C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1",
"C1CC1(C(=O)CO)N2C(=O)C3=CC=CC=C3C2=O",
"CC(=O)C1=C2C=CC=CN2C(=... | [
0.10619629919528961,
0.10070943087339401,
0.09668394923210144,
0.09530255198478699,
0.09406019747257233,
0.09341688454151154,
0.09218291938304901,
0.09200362861156464,
0.09180618822574615,
0.08939632773399353,
0.08889000117778778,
0.0886559784412384,
0.08846695721149445,
0.0883085429668426... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,891 | test | Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1 | [M+H-H2O]+ | null | null | 228.06552 | 60 | null | null | 814 | 2,553 | 0.092874 | CCOCOC1=C(C(=O)OC2=CC=CC=C21)C#N | 0.135729 | [
"CCOCOC1=C(C(=O)OC2=CC=CC=C21)C#N",
"CC(=O)OC=C1C(=O)OC(=N1)CC2=CC=CC=C2",
"C1COC(=C(C#N)C(=O)OCC2=CC=CC=C2)O1",
"CCOCOC1=CC2=C(C=C1)C=C(C(=O)O2)C#N",
"CC1=CC(=NOC(=O)C2=CC=CO2)C=C(C1=O)C",
"CC1=CC(=NOC(=O)C2=CC=CO2)C(=CC1=O)C",
"CC(=NOC(=O)C1=CC=CO1)C2=CC=CC=C2O",
"C1C(=CNC=C1C(=O)OC2=CC=CC=C2)C(=O)O... | [
0.13572899997234344,
0.1348658800125122,
0.13193683326244354,
0.12960197031497955,
0.12957163155078888,
0.12943106889724731,
0.12770357728004456,
0.12719368934631348,
0.12702983617782593,
0.12702317535877228,
0.1266624629497528,
0.12664258480072021,
0.1264253556728363,
0.125523641705513,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,892 | test | Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1 | [M+H-H2O]+ | null | null | 228.06552 | 30 | null | null | 1 | 2,553 | 0.146098 | Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1 | 0.146098 | [
"Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1",
"CCOCOC1=CC2=C(C=C1)C=C(C(=O)O2)C#N",
"CC1=C(C(=O)N(C(=O)O1)C2=CC=CC=C2)C(=O)C",
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"CC(=O)C1=C2C=CC=CN2C(=O)C(=C1O)C(=O)C",
"C1CC1C(C(=O)O)N2C(=O)C3=CC=CC=C3C2=O",
"C1C(CN1C(=O)C2=CC(=O)C3=CC=CC=C3O2)O",
"C1CC(=O)NC(=O)C1C2C(=O)... | [
0.14609839022159576,
0.12938223779201508,
0.12726961076259613,
0.12420518696308136,
0.12381447106599808,
0.12336572259664536,
0.1233048141002655,
0.12284064292907715,
0.12263347208499908,
0.12261896580457687,
0.1225079596042633,
0.12207921594381332,
0.12205786257982254,
0.12153328955173492... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,893 | test | Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1 | [M+H-H2O]+ | null | null | 228.06552 | 20 | null | null | 1 | 2,553 | 0.106505 | Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1 | 0.106505 | [
"Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1",
"C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2",
"CC(=O)N(C)C1C(=O)C2=CC=CC=C2C(=O)C1=O",
"C1CC1C(C(=O)O)N2C(=O)C3=CC=CC=C3C2=O",
"C1C(CN1C(=O)C2=CC(=O)C3=CC=CC=C3O2)O",
"C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1",
"C1CC1(C(=O)CO)N2C(=O)C3=CC=CC=C3C2=O",
"CC(=O)C1=C2C=CC=CN2C(=... | [
0.10650471597909927,
0.1007276326417923,
0.09650380909442902,
0.09525715559720993,
0.09399373829364777,
0.09347523748874664,
0.09211978316307068,
0.09196813404560089,
0.09169748425483704,
0.08958683907985687,
0.08888792991638184,
0.08854763209819794,
0.08835583925247192,
0.0882857590913772... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,894 | test | Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1 | [M+H]+ | null | null | 246.07608 | 20 | null | null | 13 | 2,553 | 0.128088 | CCOCOC1=CC2=C(C=C1)C=C(C(=O)O2)C#N | 0.135733 | [
"CCOCOC1=CC2=C(C=C1)C=C(C(=O)O2)C#N",
"C1COC2=C(C=C(C=C2)C=C(C#N)C(=O)O)OC1",
"C=CCOC1=C2C=CC=CN2C(=O)C(=C1)C(=O)O",
"C1C(=CNC=C1C(=O)OC2=CC=CC=C2)C(=O)O",
"C=CCN1C(=O)C(OC1=O)C(=O)C2=CC=CC=C2",
"COC(=O)N1C(=O)CC(=CC2=CC=CC=C2)C1=O",
"C1COC2=C(O1)C=CC(=C2)C=CC(=O)OCC#N",
"C1CC(C(=O)OC1)N2C(=O)C3=CC=CC... | [
0.13573342561721802,
0.13196216523647308,
0.1309206783771515,
0.13060089945793152,
0.13048622012138367,
0.1302291303873062,
0.12966422736644745,
0.12908393144607544,
0.12851423025131226,
0.128183513879776,
0.12810702621936798,
0.12809789180755615,
0.12808820605278015,
0.1278035044670105,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,895 | test | Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1 | [M+H]+ | null | null | 246.07608 | 20 | null | null | 166 | 2,553 | 0.117429 | C1C(=CNC=C1C(=O)OC2=CC=CC=C2)C(=O)O | 0.132915 | [
"C1C(=CNC=C1C(=O)OC2=CC=CC=C2)C(=O)O",
"C1C(=C(C(=CN1)C(=O)O)C2=CC=CC=C2)C(=O)O",
"C1CC(C(=O)OC1)N2C(=O)C3=CC=CC=C3C2=O",
"C1C(C2=C(CO1)C(=O)NC(=O)O2)C3=CC=CC=C3",
"C1CC2=C(C(=O)NC3=C2C=CC(=C3)C(=O)O)OC1",
"C1C(=O)C(=CN=C1C(=O)O)OCC2=CC=CC=C2",
"C1C(=CN(C=C1C(=O)O)C2=CC=CC=C2)C(=O)O",
"C1CC(=O)OC1CN2C... | [
0.13291475176811218,
0.1325910985469818,
0.13189537823200226,
0.13091875612735748,
0.1297476887702942,
0.1297154426574707,
0.12957604229450226,
0.1292242556810379,
0.12921392917633057,
0.12909537553787231,
0.1284177303314209,
0.12781347334384918,
0.12767481803894043,
0.12754462659358978,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,896 | test | Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1 | [M+H]+ | null | null | 246.07608 | 60 | null | null | 1,127 | 2,553 | 0.09161 | CC(=O)OC=C1C(=O)OC(=N1)CC2=CC=CC=C2 | 0.138503 | [
"CC(=O)OC=C1C(=O)OC(=N1)CC2=CC=CC=C2",
"CCOCOC1=C(C(=O)OC2=CC=CC=C21)C#N",
"CC1=CC(=NOC(=O)C2=CC=CO2)C(=CC1=O)C",
"C1COC(=C(C#N)C(=O)OCC2=CC=CC=C2)O1",
"CC1=CC(=NOC(=O)C2=CC=CO2)C=C(C1=O)C",
"COC1=CC(=NC=C1OC2=CC=CC=C2)C(=O)O",
"CC1=NC(=CC2=CC(=CC=C2)C(=O)OC)C(=O)O1",
"C1=CC(=CC(=C1)C(=O)O)CNC(=O)C2=C... | [
0.13850295543670654,
0.13617435097694397,
0.13440851867198944,
0.13407158851623535,
0.1338515281677246,
0.13257987797260284,
0.13249732553958893,
0.13228759169578552,
0.1311834454536438,
0.13085123896598816,
0.13066348433494568,
0.13032233715057373,
0.13001132011413574,
0.12903356552124023... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,897 | test | Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1 | [M+H]+ | null | null | 246.07608 | 15 | null | null | 7 | 2,553 | 0.084925 | C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2 | 0.096356 | [
"C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2",
"C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1",
"C1CC1C(C(=O)O)N2C(=O)C3=CC=CC=C3C2=O",
"C1C(C1C(=O)O)CN2C(=O)C3=CC=CC=C3C2=O",
"C1CC1(C(=O)CO)N2C(=O)C3=CC=CC=C3C2=O",
"C1C2C(O2)C(=O)C=C1NC(=O)C3=CC=CC=C3O",
"Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1",
"CC1C2=CC=CC=C2C(=O)C3N1... | [
0.09635627269744873,
0.0882614254951477,
0.08822286128997803,
0.08673938363790512,
0.08529290556907654,
0.08513368666172028,
0.08492498844861984,
0.08380772918462753,
0.08355793356895447,
0.08300893008708954,
0.08269193768501282,
0.0823078602552414,
0.08212839812040329,
0.08132082223892212... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,898 | test | Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1 | [M+H]+ | null | null | 246.07608 | 20 | null | null | 5 | 2,553 | 0.097431 | C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2 | 0.106443 | [
"C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2",
"C1CC1C(C(=O)O)N2C(=O)C3=CC=CC=C3C2=O",
"C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1",
"C1C(C1C(=O)O)CN2C(=O)C3=CC=CC=C3C2=O",
"Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1",
"C1C(CN1C(=O)C2=CC(=O)C3=CC=CC=C3O2)O",
"C1C2C(O2)C(=O)C=C1NC(=O)C3=CC=CC=C3O",
"C1CC1(C(=O)CO)N2C(=O)C3... | [
0.1064426451921463,
0.09990568459033966,
0.09901829063892365,
0.09763267636299133,
0.09743073582649231,
0.09599976986646652,
0.09587362408638,
0.09549589455127716,
0.09437379240989685,
0.09410592913627625,
0.0935874953866005,
0.09280486404895782,
0.09250980615615845,
0.09217281639575958,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,899 | test | Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1 | [M+H]+ | null | null | 246.07608 | 60 | null | null | 1,127 | 2,553 | 0.091481 | CC(=O)OC=C1C(=O)OC(=N1)CC2=CC=CC=C2 | 0.138372 | [
"CC(=O)OC=C1C(=O)OC(=N1)CC2=CC=CC=C2",
"CCOCOC1=C(C(=O)OC2=CC=CC=C21)C#N",
"CC1=CC(=NOC(=O)C2=CC=CO2)C(=CC1=O)C",
"C1COC(=C(C#N)C(=O)OCC2=CC=CC=C2)O1",
"CC1=CC(=NOC(=O)C2=CC=CO2)C=C(C1=O)C",
"COC1=CC(=NC=C1OC2=CC=CC=C2)C(=O)O",
"CC1=NC(=CC2=CC(=CC=C2)C(=O)OC)C(=O)O1",
"C1=CC(=CC(=C1)C(=O)O)CNC(=O)C2=C... | [
0.13837207853794098,
0.13608171045780182,
0.13426773250102997,
0.13396023213863373,
0.13370957970619202,
0.1324259340763092,
0.13234789669513702,
0.1321238875389099,
0.1310463845729828,
0.13069811463356018,
0.13052427768707275,
0.13015367090702057,
0.12987275421619415,
0.12890544533729553,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,900 | test | Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1 | [M+H]+ | null | null | 246.07608 | 15 | null | null | 7 | 2,553 | 0.084875 | C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2 | 0.096137 | [
"C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2",
"C1CC1C(C(=O)O)N2C(=O)C3=CC=CC=C3C2=O",
"C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1",
"C1C(C1C(=O)O)CN2C(=O)C3=CC=CC=C3C2=O",
"C1CC1(C(=O)CO)N2C(=O)C3=CC=CC=C3C2=O",
"C1C2C(O2)C(=O)C=C1NC(=O)C3=CC=CC=C3O",
"Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1",
"CC1C2=CC=CC=C2C(=O)C3N1... | [
0.0961373969912529,
0.08805415779352188,
0.08787918090820312,
0.08658748865127563,
0.08509640395641327,
0.08494570851325989,
0.08487465232610703,
0.08364155888557434,
0.08324624598026276,
0.08271931111812592,
0.08238652348518372,
0.08204574882984161,
0.08196805417537689,
0.0811628326773643... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,901 | test | Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1 | [M+H]+ | null | null | 246.07608 | 20 | null | null | 5 | 2,553 | 0.097285 | C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2 | 0.106054 | [
"C1CC(=O)NC(=O)C1C2C(=O)C3=CC=CC=C3O2",
"C1CC1C(C(=O)O)N2C(=O)C3=CC=CC=C3C2=O",
"C1CC2C3=C(C=CC=C3C(=O)C(=O)O)C(=O)N2C1",
"C1C(C1C(=O)O)CN2C(=O)C3=CC=CC=C3C2=O",
"Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1",
"C1C2C(O2)C(=O)C=C1NC(=O)C3=CC=CC=C3O",
"C1C(CN1C(=O)C2=CC(=O)C3=CC=CC=C3O2)O",
"C1CC1(C(=O)CO)N2C(=O)C3... | [
0.10605436563491821,
0.0995851680636406,
0.09840859472751617,
0.09733462333679199,
0.09728549420833588,
0.09552732110023499,
0.0955272912979126,
0.09514303505420685,
0.09408365190029144,
0.09378350526094437,
0.09309348464012146,
0.09256559610366821,
0.0922064483165741,
0.09177340567111969,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,902 | test | Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1 | [M+Na]+ | null | null | 268.05803 | 20 | null | null | 4 | 2,553 | 0.064406 | CC(=O)N(C)C1C(=O)C2=CC=CC=C2C(=O)C1=O | 0.080344 | [
"CC(=O)N(C)C1C(=O)C2=CC=CC=C2C(=O)C1=O",
"CC(=O)N(C)C1=C(C2=CC=CC=C2C(=O)C1=O)O",
"CC(=O)C1=C2C=CC=CN2C(=O)C(=C1O)C(=O)C",
"Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1",
"COC(=O)C1=C2C(=O)C=CC(=C2C(=C)NC1=C)O",
"CC(=O)C1=CC2=C(C=C1C=O)C(=O)CN(C2=O)C",
"C1CC(=O)NC2=C1C=C(C=C2)C(=O)C=CC(=O)O",
"CN1C(=O)CC2=C1C=CC(... | [
0.08034410327672958,
0.07297097146511078,
0.06447699666023254,
0.06440556049346924,
0.06394566595554352,
0.06312114000320435,
0.0629657581448555,
0.06294353306293488,
0.0628688707947731,
0.06191457808017731,
0.06086389720439911,
0.060419678688049316,
0.059939172118902206,
0.058026704937219... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,903 | test | Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1 | [M+Na]+ | null | null | 268.05803 | 60 | null | null | 480 | 2,553 | -0.043886 | CCOC(=O)CC1=COC2=C(C=C(C=C12)O)C#N | 0.001853 | [
"CCOC(=O)CC1=COC2=C(C=C(C=C12)O)C#N",
"CCOC(=O)COC1=C(OC2=CC=CC=C21)C#N",
"COCC1=C(OC2=CC=CC=C21)C(=O)OCC#N",
"COC(=O)CCOC1=C(OC2=CC=CC=C21)C#N",
"CCOC(=O)C1=C(OC2=C(C=C(C=C12)O)C#N)C",
"CC(C(=O)O)NC(=O)C#CC#CC#CC=CCO",
"CCOC(=O)C(=CO)C(=O)C1=CC=C(C=C1)C#N",
"CONC(=O)C1=CC=CC2=CC(=CC(=C21)C=O)O",
"C... | [
0.0018525151535868645,
-0.0031865015625953674,
-0.006781022064387798,
-0.0070910463109612465,
-0.007255085278302431,
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-0.010051047429442406,
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-0.011894569732248783,
-0.012164657935500145,
-0.012297610752284527,
-0.01232887431... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,904 | test | Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1 | [M+Na]+ | null | null | 268.05803 | 30 | null | null | 480 | 2,553 | -0.043886 | CCOC(=O)CC1=COC2=C(C=C(C=C12)O)C#N | 0.001853 | [
"CCOC(=O)CC1=COC2=C(C=C(C=C12)O)C#N",
"CCOC(=O)COC1=C(OC2=CC=CC=C21)C#N",
"COCC1=C(OC2=CC=CC=C21)C(=O)OCC#N",
"COC(=O)CCOC1=C(OC2=CC=CC=C21)C#N",
"CCOC(=O)C1=C(OC2=C(C=C(C=C12)O)C#N)C",
"CC(C(=O)O)NC(=O)C#CC#CC#CC=CCO",
"CCOC(=O)C(=CO)C(=O)C1=CC=C(C=C1)C#N",
"CONC(=O)C1=CC=CC2=CC(=CC(=C21)C=O)O",
"C... | [
0.0018525151535868645,
-0.0031865015625953674,
-0.006781022064387798,
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-0.007255085278302431,
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-0.012164657935500145,
-0.012297610752284527,
-0.01232887431... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,905 | test | Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1 | [M+Na]+ | null | null | 268.05803 | 20 | null | null | 5 | 2,553 | 0.062935 | CC(=O)N(C)C1C(=O)C2=CC=CC=C2C(=O)C1=O | 0.079568 | [
"CC(=O)N(C)C1C(=O)C2=CC=CC=C2C(=O)C1=O",
"CC(=O)N(C)C1=C(C2=CC=CC=C2C(=O)C1=O)O",
"C1CC(=O)NC2=C1C=C(C=C2)C(=O)C=CC(=O)O",
"CC(=O)C1=C2C=CC=CN2C(=O)C(=C1O)C(=O)C",
"Cc1c(NC(=O)c2ccco2)c(C(=O)O)ccc1",
"CN1C(=O)CC2=C1C=CC(=C2)C(=O)C=CC(=O)O",
"C1C(CN1C(=O)C2=CC(=O)C3=CC=CC=C3O2)O",
"C1CNC(=O)C2=C1C=CC(=... | [
0.07956835627555847,
0.06871452927589417,
0.0641135573387146,
0.06371521949768066,
0.06293532252311707,
0.062499143183231354,
0.06168669834733009,
0.061511412262916565,
0.060797758400440216,
0.060258835554122925,
0.06015848368406296,
0.05906553566455841,
0.058967575430870056,
0.05678358674... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,906 | test | O=C(O)c1cc(S(=O)(=O)N2CCc3ccccc32)cs1 | [M-H]- | null | null | 308.00567 | 20 | null | null | 5 | 262 | 0.106513 | COC(=O)CN1C(=O)C(=CC2=CC=CC=C2O)SC1=S | 0.12807 | [
"COC(=O)CN1C(=O)C(=CC2=CC=CC=C2O)SC1=S",
"COC(=O)CN1C(=S)C(=CC2=CC=C(C=C2)O)SC1=O",
"COC(=O)CN1C(=O)C(=CC2=CC=C(C=C2)O)SC1=S",
"CC(C(=O)O)N1C(=O)C(=CC2=CC=CC=C2O)SC1=S",
"O=C(O)c1cc(S(=O)(=O)N2CCc3ccccc32)cs1",
"CC(C(=O)O)N1C(=O)C=C(SC1=S)C2=CC=C(C=C2)O",
"COC(=O)COC1=CC=C(C=C1)C=C2C(=O)NC(=S)S2",
"CC... | [
0.128069669008255,
0.11477809399366379,
0.11347771435976028,
0.10927184671163559,
0.10651338845491409,
0.1062009409070015,
0.10458064079284668,
0.10430874675512314,
0.10415174067020416,
0.09921292960643768,
0.09713193774223328,
0.09649291634559631,
0.09425051510334015,
0.09324834495782852,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,907 | test | O=C(O)c1cc(S(=O)(=O)N2CCc3ccccc32)cs1 | [M-H]- | null | null | 308.00567 | 20 | null | null | 5 | 262 | 0.117881 | COC(=O)CN1C(=O)C(=CC2=CC=CC=C2O)SC1=S | 0.133914 | [
"COC(=O)CN1C(=O)C(=CC2=CC=CC=C2O)SC1=S",
"COC(=O)COC1=CC=C(C=C1)C=C2C(=O)NC(=S)S2",
"COC(=O)CN1C(=O)C(=CC2=CC=C(C=C2)O)SC1=S",
"COC(=O)CN1C(=S)C(=CC2=CC=C(C=C2)O)SC1=O",
"O=C(O)c1cc(S(=O)(=O)N2CCc3ccccc32)cs1",
"CC(C(=O)O)N1C(=O)C=C(SC1=S)C2=CC=C(C=C2)O",
"CC(C(=O)O)N1C(=O)C(=CC2=CC=CC=C2O)SC1=S",
"CC... | [
0.13391385972499847,
0.1192503273487091,
0.1184554249048233,
0.11844618618488312,
0.1178811639547348,
0.11768906563520432,
0.11705285310745239,
0.11116200685501099,
0.11007578670978546,
0.10744660347700119,
0.10603144019842148,
0.10551318526268005,
0.10391146689653397,
0.10384581238031387,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,908 | test | O=C(O)c1cc(S(=O)(=O)N2CCc3ccccc32)cs1 | [M-H]- | null | null | 308.00567 | 60 | null | null | 7 | 262 | 0.104665 | COC(=O)CN1C(=O)C(=CC2=CC=CC=C2O)SC1=S | 0.131063 | [
"COC(=O)CN1C(=O)C(=CC2=CC=CC=C2O)SC1=S",
"COC(=O)CN1C(=S)C(=CC2=CC=C(C=C2)O)SC1=O",
"COC(=O)CN1C(=O)C(=CC2=CC=C(C=C2)O)SC1=S",
"COC(=O)CN1C(=O)C(=CC=CC2=CC=CO2)SC1=S",
"CC(CC(=S(=O)=O)C(=O)O)(C#N)C(=S)C1=CC=CC=C1",
"CC(C(=O)O)N1C(=O)C(=CC2=CC=CC=C2O)SC1=S",
"O=C(O)c1cc(S(=O)(=O)N2CCc3ccccc32)cs1",
"CO... | [
0.13106310367584229,
0.11878831684589386,
0.11658769845962524,
0.11100435256958008,
0.10987205803394318,
0.1094575747847557,
0.10466478019952774,
0.10150696337223053,
0.09861858189105988,
0.09784872084856033,
0.09479498118162155,
0.09439364820718765,
0.09206555038690567,
0.0914097949862480... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,909 | test | O=C(O)c1cc(S(=O)(=O)N2CCc3ccccc32)cs1 | [M-H]- | null | null | 308.00567 | 15 | null | null | 1 | 262 | 0.115578 | O=C(O)c1cc(S(=O)(=O)N2CCc3ccccc32)cs1 | 0.115578 | [
"O=C(O)c1cc(S(=O)(=O)N2CCc3ccccc32)cs1",
"COC(=O)CN1C(=O)C(=CC2=CC=CC=C2O)SC1=S",
"COC(=O)COC1=CC=C(C=C1)C=C2C(=O)NC(=S)S2",
"CC(C(=O)O)N1C(=O)C=C(SC1=S)C2=CC=C(C=C2)O",
"COC(=O)CN1C(=O)C(=CC2=CC=C(C=C2)O)SC1=S",
"COC(=O)CN1C(=S)C(=CC2=CC=C(C=C2)O)SC1=O",
"CC(=O)COC1=C(C=C(C=C1)C=C2C(=O)NC(=S)S2)O",
"... | [
0.11557796597480774,
0.108629509806633,
0.10234161466360092,
0.09610432386398315,
0.09510157257318497,
0.094949871301651,
0.09454131871461868,
0.09304685145616531,
0.0929378867149353,
0.08976800739765167,
0.08826542645692825,
0.08783350139856339,
0.08780813962221146,
0.08705930411815643,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,910 | test | O=C(O)c1cc(S(=O)(=O)N2CCc3ccccc32)cs1 | [M-H]- | null | null | 308.00567 | 20 | null | null | 1 | 262 | 0.114802 | O=C(O)c1cc(S(=O)(=O)N2CCc3ccccc32)cs1 | 0.114802 | [
"O=C(O)c1cc(S(=O)(=O)N2CCc3ccccc32)cs1",
"COC(=O)CN1C(=O)C(=CC2=CC=CC=C2O)SC1=S",
"COC(=O)COC1=CC=C(C=C1)C=C2C(=O)NC(=S)S2",
"CC(C(=O)O)N1C(=O)C=C(SC1=S)C2=CC=C(C=C2)O",
"COC(=O)CN1C(=O)C(=CC2=CC=C(C=C2)O)SC1=S",
"COC(=O)CN1C(=S)C(=CC2=CC=C(C=C2)O)SC1=O",
"CC(=O)COC1=C(C=C(C=C1)C=C2C(=O)NC(=S)S2)O",
"... | [
0.11480239778757095,
0.1120222955942154,
0.10486114025115967,
0.09958460927009583,
0.09820367395877838,
0.09809162467718124,
0.09704075008630753,
0.09630895406007767,
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0.09154721349477768,
0.0904502347111702,
0.08996269851922989,
0.08990983664989471,
0.08955997973680496,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,911 | test | O=C(O)c1cc(S(=O)(=O)N2CCc3ccccc32)cs1 | [M-H]- | null | null | 308.00567 | 60 | null | null | 7 | 262 | 0.10505 | COC(=O)CN1C(=O)C(=CC2=CC=CC=C2O)SC1=S | 0.130957 | [
"COC(=O)CN1C(=O)C(=CC2=CC=CC=C2O)SC1=S",
"COC(=O)CN1C(=S)C(=CC2=CC=C(C=C2)O)SC1=O",
"COC(=O)CN1C(=O)C(=CC2=CC=C(C=C2)O)SC1=S",
"COC(=O)CN1C(=O)C(=CC=CC2=CC=CO2)SC1=S",
"CC(C(=O)O)N1C(=O)C(=CC2=CC=CC=C2O)SC1=S",
"CC(CC(=S(=O)=O)C(=O)O)(C#N)C(=S)C1=CC=CC=C1",
"O=C(O)c1cc(S(=O)(=O)N2CCc3ccccc32)cs1",
"CO... | [
0.1309565007686615,
0.11869171261787415,
0.11653421819210052,
0.11093071848154068,
0.10940118134021759,
0.10907147824764252,
0.10504961013793945,
0.10139591246843338,
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0.09448239952325821,
0.09161899238824844,
0.0913666561245918... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,912 | test | O=C(O)c1cc(S(=O)(=O)N2CCc3ccccc32)cs1 | [M-H]- | null | null | 308.00567 | 15 | null | null | 1 | 262 | 0.115615 | O=C(O)c1cc(S(=O)(=O)N2CCc3ccccc32)cs1 | 0.115615 | [
"O=C(O)c1cc(S(=O)(=O)N2CCc3ccccc32)cs1",
"COC(=O)CN1C(=O)C(=CC2=CC=CC=C2O)SC1=S",
"COC(=O)COC1=CC=C(C=C1)C=C2C(=O)NC(=S)S2",
"CC(C(=O)O)N1C(=O)C=C(SC1=S)C2=CC=C(C=C2)O",
"COC(=O)CN1C(=O)C(=CC2=CC=C(C=C2)O)SC1=S",
"COC(=O)CN1C(=S)C(=CC2=CC=C(C=C2)O)SC1=O",
"CC(=O)COC1=C(C=C(C=C1)C=C2C(=O)NC(=S)S2)O",
"... | [
0.11561472713947296,
0.10819225758314133,
0.10212269425392151,
0.09578127413988113,
0.09473185241222382,
0.09454778581857681,
0.09430745244026184,
0.0928034707903862,
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0.08964761346578598,
0.08791612088680267,
0.08766701072454453,
0.08763731271028519,
0.0868787169456482... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,913 | test | O=C(O)c1cc(S(=O)(=O)N2CCc3ccccc32)cs1 | [M-H]- | null | null | 308.00567 | 20 | null | null | 1 | 262 | 0.1148 | O=C(O)c1cc(S(=O)(=O)N2CCc3ccccc32)cs1 | 0.1148 | [
"O=C(O)c1cc(S(=O)(=O)N2CCc3ccccc32)cs1",
"COC(=O)CN1C(=O)C(=CC2=CC=CC=C2O)SC1=S",
"COC(=O)COC1=CC=C(C=C1)C=C2C(=O)NC(=S)S2",
"CC(C(=O)O)N1C(=O)C=C(SC1=S)C2=CC=C(C=C2)O",
"COC(=O)CN1C(=O)C(=CC2=CC=C(C=C2)O)SC1=S",
"COC(=O)CN1C(=S)C(=CC2=CC=C(C=C2)O)SC1=O",
"CC(=O)COC1=C(C=C(C=C1)C=C2C(=O)NC(=S)S2)O",
"... | [
0.11480021476745605,
0.11204495280981064,
0.10487041622400284,
0.09960207343101501,
0.09822018444538116,
0.09810852259397507,
0.09705329686403275,
0.09632711112499237,
0.09585877507925034,
0.09155400097370148,
0.09046735614538193,
0.08996683359146118,
0.08992099016904831,
0.089563883841037... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,914 | test | O=C(O)c1cc(S(=O)(=O)N2Cc3ccccc3C2)cs1 | [M-H]- | null | null | 308.00567 | 20 | null | null | 13 | 262 | 0.097336 | COC(=O)CN1C(=O)C(=CC2=CC=CC=C2O)SC1=S | 0.12951 | [
"COC(=O)CN1C(=O)C(=CC2=CC=CC=C2O)SC1=S",
"COC(=O)CN1C(=S)C(=CC2=CC=C(C=C2)O)SC1=O",
"COC(=O)CN1C(=O)C(=CC2=CC=C(C=C2)O)SC1=S",
"CC(C(=O)O)N1C(=O)C(=CC2=CC=CC=C2O)SC1=S",
"CC(C(=O)O)N1C(=O)C=C(SC1=S)C2=CC=C(C=C2)O",
"COC(=O)COC1=CC=C(C=C1)C=C2C(=O)NC(=S)S2",
"COC(=O)CN1C(=O)C(=CC=CC2=CC=CO2)SC1=S",
"CC... | [
0.12950977683067322,
0.11585735529661179,
0.11480624973773956,
0.11124122142791748,
0.10918328166007996,
0.10782773792743683,
0.1046089306473732,
0.10384692996740341,
0.10073813796043396,
0.10024581104516983,
0.0986701250076294,
0.09799187630414963,
0.09733625501394272,
0.09577442705631256... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,915 | test | O=C(O)c1cc(S(=O)(=O)N2Cc3ccccc3C2)cs1 | [M-H]- | null | null | 308.00567 | 20 | null | null | 8 | 262 | 0.112006 | COC(=O)CN1C(=O)C(=CC2=CC=CC=C2O)SC1=S | 0.134161 | [
"COC(=O)CN1C(=O)C(=CC2=CC=CC=C2O)SC1=S",
"COC(=O)COC1=CC=C(C=C1)C=C2C(=O)NC(=S)S2",
"COC(=O)CN1C(=O)C(=CC2=CC=C(C=C2)O)SC1=S",
"COC(=O)CN1C(=S)C(=CC2=CC=C(C=C2)O)SC1=O",
"CC(C(=O)O)N1C(=O)C=C(SC1=S)C2=CC=C(C=C2)O",
"CC(C(=O)O)N1C(=O)C(=CC2=CC=CC=C2O)SC1=S",
"CC(=O)COC1=C(C=C(C=C1)C=C2C(=O)NC(=S)S2)O",
... | [
0.13416065275669098,
0.12015217542648315,
0.11878841370344162,
0.11865836381912231,
0.11846054345369339,
0.1175752505660057,
0.11211793124675751,
0.11200583726167679,
0.1109246015548706,
0.10747839510440826,
0.10640262812376022,
0.10611347109079361,
0.10487727075815201,
0.10477617383003235... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,916 | test | O=C(O)c1cc(S(=O)(=O)N2Cc3ccccc3C2)cs1 | [M-H]- | null | null | 308.00567 | 60 | null | null | 10 | 262 | 0.097942 | COC(=O)CN1C(=O)C(=CC2=CC=CC=C2O)SC1=S | 0.132153 | [
"COC(=O)CN1C(=O)C(=CC2=CC=CC=C2O)SC1=S",
"COC(=O)CN1C(=S)C(=CC2=CC=C(C=C2)O)SC1=O",
"COC(=O)CN1C(=O)C(=CC2=CC=C(C=C2)O)SC1=S",
"COC(=O)CN1C(=O)C(=CC=CC2=CC=CO2)SC1=S",
"CC(C(=O)O)N1C(=O)C(=CC2=CC=CC=C2O)SC1=S",
"CC(CC(=S(=O)=O)C(=O)O)(C#N)C(=S)C1=CC=CC=C1",
"COC1=CC=C(C=C1)CN2C(=O)C(=CC(=O)O)SC2=S",
"... | [
0.13215304911136627,
0.11979905515909195,
0.11767752468585968,
0.11177431046962738,
0.11067080497741699,
0.11006315797567368,
0.10256513953208923,
0.09994339197874069,
0.09853161871433258,
0.0979418233036995,
0.09599640220403671,
0.09563680738210678,
0.09299370646476746,
0.0924564301967620... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,917 | test | O=C(O)c1cc(S(=O)(=O)N2Cc3ccccc3C2)cs1 | [M-H]- | null | null | 308.00567 | 15 | null | null | 1 | 262 | 0.111251 | O=C(O)c1cc(S(=O)(=O)N2Cc3ccccc3C2)cs1 | 0.111251 | [
"O=C(O)c1cc(S(=O)(=O)N2Cc3ccccc3C2)cs1",
"COC(=O)CN1C(=O)C(=CC2=CC=CC=C2O)SC1=S",
"COC(=O)COC1=CC=C(C=C1)C=C2C(=O)NC(=S)S2",
"CC(C(=O)O)N1C(=O)C=C(SC1=S)C2=CC=C(C=C2)O",
"CC(=O)COC1=C(C=C(C=C1)C=C2C(=O)NC(=S)S2)O",
"COC(=O)CN1C(=O)C(=CC2=CC=C(C=C2)O)SC1=S",
"COC(=O)CN1C(=S)C(=CC2=CC=C(C=C2)O)SC1=O",
"... | [
0.11125072836875916,
0.10857219249010086,
0.10298348218202591,
0.09653716534376144,
0.0952557697892189,
0.09513778984546661,
0.09487155824899673,
0.09360348433256149,
0.09315677732229233,
0.09055942296981812,
0.0885867178440094,
0.0883459597826004,
0.08808935433626175,
0.08765628188848495,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,918 | test | O=C(O)c1cc(S(=O)(=O)N2Cc3ccccc3C2)cs1 | [M-H]- | null | null | 308.00567 | 20 | null | null | 2 | 262 | 0.108939 | COC(=O)CN1C(=O)C(=CC2=CC=CC=C2O)SC1=S | 0.112201 | [
"COC(=O)CN1C(=O)C(=CC2=CC=CC=C2O)SC1=S",
"O=C(O)c1cc(S(=O)(=O)N2Cc3ccccc3C2)cs1",
"COC(=O)COC1=CC=C(C=C1)C=C2C(=O)NC(=S)S2",
"CC(C(=O)O)N1C(=O)C=C(SC1=S)C2=CC=C(C=C2)O",
"COC(=O)CN1C(=O)C(=CC2=CC=C(C=C2)O)SC1=S",
"COC(=O)CN1C(=S)C(=CC2=CC=C(C=C2)O)SC1=O",
"CC(=O)COC1=C(C=C(C=C1)C=C2C(=O)NC(=S)S2)O",
"... | [
0.11220141500234604,
0.10893882066011429,
0.10570397228002548,
0.10032959282398224,
0.09843562543392181,
0.0982169508934021,
0.09802262485027313,
0.09676361083984375,
0.0966632217168808,
0.09247907251119614,
0.09089412540197372,
0.09062482416629791,
0.09037908911705017,
0.09028984606266022... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,919 | test | Cc1cc2c(nc(C)n(NC(=O)c3nn(C)cc3Br)c2=O)s1 | [M+H]+ | null | null | 381.99678 | 20 | null | null | 15 | 61 | 0.069209 | C#CCC1=C(C(=NC(=N1)NC2=CC=C(C=C2)S(=O)(=O)N)N)Br | 0.120619 | [
"C#CCC1=C(C(=NC(=N1)NC2=CC=C(C=C2)S(=O)(=O)N)N)Br",
"C1C(CN1C(=O)CC(=O)NC2=NC=CS2)C3=NC=C(C=N3)Br",
"C#CCC1=C(C(=NC(=N1)NC2=CC(=CC=C2)S(=O)(=O)N)N)Br",
"C#CCNC1=NC(=NC=C1Br)NC2=CC=C(C=C2)S(=O)(=O)N",
"CC1=CC(=NN1)C(=O)NNC(=S)NC(=O)C2=CC=CC=C2Br",
"C1CN(C(=O)N1)C(=O)CSC2=NNC(=N2)C3=CC=CC=C3Br",
"CNS(=O)(... | [
0.12061871588230133,
0.11555033922195435,
0.10076525807380676,
0.0923457071185112,
0.08909725397825241,
0.0827641561627388,
0.08212106674909592,
0.08120940625667572,
0.08104244619607925,
0.07910190522670746,
0.07772084325551987,
0.07339411973953247,
0.0724317878484726,
0.06925661861896515,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,920 | test | Cc1cc2c(nc(C)n(NC(=O)c3nn(C)cc3Br)c2=O)s1 | [M+H]+ | null | null | 381.99678 | 20 | null | null | 11 | 61 | 0.066968 | C#CCC1=C(C(=NC(=N1)NC2=CC=C(C=C2)S(=O)(=O)N)N)Br | 0.112421 | [
"C#CCC1=C(C(=NC(=N1)NC2=CC=C(C=C2)S(=O)(=O)N)N)Br",
"C1C(CN1C(=O)CC(=O)NC2=NC=CS2)C3=NC=C(C=N3)Br",
"C#CCC1=C(C(=NC(=N1)NC2=CC(=CC=C2)S(=O)(=O)N)N)Br",
"CC1=CC(=NN1)C(=O)NNC(=S)NC(=O)C2=CC=CC=C2Br",
"C#CCNC1=NC(=NC=C1Br)NC2=CC=C(C=C2)S(=O)(=O)N",
"C1CN(C(=O)N1)C(=O)CSC2=NNC(=N2)C3=CC=CC=C3Br",
"C1=CC(=C... | [
0.11242076009511948,
0.10615900903940201,
0.09199457615613937,
0.0845566913485527,
0.08394763618707657,
0.07427670061588287,
0.0732748731970787,
0.0715201199054718,
0.06830097734928131,
0.06804691255092621,
0.06696750968694687,
0.06622027605772018,
0.06486695259809494,
0.061508189886808395... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,921 | test | Cc1cc2c(nc(C)n(NC(=O)c3nn(C)cc3Br)c2=O)s1 | [M+H]+ | null | null | 381.99678 | 60 | null | null | 13 | 61 | 0.05725 | C#CCC1=C(C(=NC(=N1)NC2=CC=C(C=C2)S(=O)(=O)N)N)Br | 0.106715 | [
"C#CCC1=C(C(=NC(=N1)NC2=CC=C(C=C2)S(=O)(=O)N)N)Br",
"C1C(CN1C(=O)CC(=O)NC2=NC=CS2)C3=NC=C(C=N3)Br",
"C#CCC1=C(C(=NC(=N1)NC2=CC(=CC=C2)S(=O)(=O)N)N)Br",
"CC1=CC(=NN1)C(=O)NNC(=S)NC(=O)C2=CC=CC=C2Br",
"C#CCNC1=NC(=NC=C1Br)NC2=CC=C(C=C2)S(=O)(=O)N",
"C1=CC(=CC=C1CC2=C(NC(=S)NC2=O)C=NNC(=O)N)Br",
"C1CN(C(=O... | [
0.1067146509885788,
0.09904368221759796,
0.08702685683965683,
0.08453081548213959,
0.08235688507556915,
0.06912566721439362,
0.06823241710662842,
0.06369787454605103,
0.06302047520875931,
0.06256689131259918,
0.06126558035612106,
0.06067951023578644,
0.05724990740418434,
0.0536571405827999... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,922 | test | Cc1cc2c(nc(C)n(NC(=O)c3nn(C)cc3Br)c2=O)s1 | [M+H]+ | null | null | 381.99678 | 30 | null | null | 7 | 61 | 0.060456 | C#CCC1=C(C(=NC(=N1)NC2=CC=C(C=C2)S(=O)(=O)N)N)Br | 0.100216 | [
"C#CCC1=C(C(=NC(=N1)NC2=CC=C(C=C2)S(=O)(=O)N)N)Br",
"C1C(CN1C(=O)CC(=O)NC2=NC=CS2)C3=NC=C(C=N3)Br",
"C#CCC1=C(C(=NC(=N1)NC2=CC(=CC=C2)S(=O)(=O)N)N)Br",
"CC1=CC(=NN1)C(=O)NNC(=S)NC(=O)C2=CC=CC=C2Br",
"C#CCNC1=NC(=NC=C1Br)NC2=CC=C(C=C2)S(=O)(=O)N",
"C1CN(C(=O)N1)C(=O)CSC2=NNC(=N2)C3=CC=CC=C3Br",
"Cc1cc2c(... | [
0.10021565109491348,
0.09285707771778107,
0.07999082654714584,
0.07625167071819305,
0.0729450210928917,
0.06232472136616707,
0.060456469655036926,
0.05745241791009903,
0.05595392733812332,
0.054068226367235184,
0.05351113900542259,
0.053013578057289124,
0.050367120653390884,
0.044289305806... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,923 | test | Cc1cc2c(nc(C)n(NC(=O)c3nn(C)cc3Br)c2=O)s1 | [M+H]+ | null | null | 381.99678 | 20 | null | null | 6 | 61 | 0.062 | C#CCC1=C(C(=NC(=N1)NC2=CC=C(C=C2)S(=O)(=O)N)N)Br | 0.09285 | [
"C#CCC1=C(C(=NC(=N1)NC2=CC=C(C=C2)S(=O)(=O)N)N)Br",
"C1C(CN1C(=O)CC(=O)NC2=NC=CS2)C3=NC=C(C=N3)Br",
"CC1=CC(=NN1)C(=O)NNC(=S)NC(=O)C2=CC=CC=C2Br",
"C#CCC1=C(C(=NC(=N1)NC2=CC(=CC=C2)S(=O)(=O)N)N)Br",
"C#CCNC1=NC(=NC=C1Br)NC2=CC=C(C=C2)S(=O)(=O)N",
"Cc1cc2c(nc(C)n(NC(=O)c3nn(C)cc3Br)c2=O)s1",
"C1CN(C(=O)N... | [
0.09285007417201996,
0.08896254003047943,
0.07238949835300446,
0.07212433964014053,
0.06222303584218025,
0.06200030818581581,
0.05900716781616211,
0.05341089144349098,
0.053212959319353104,
0.04755310341715813,
0.04616992920637131,
0.04404304921627045,
0.04328599199652672,
0.04310090467333... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,924 | test | Cc1c(NS(=O)(=O)c2ccccc2)ccc(Br)c1 | [M-H]- | null | null | 323.96994 | 20 | null | null | 2 | 1,441 | 0.115152 | CC1=CC(=C(S1)C)C(=O)CN2C=CC=C(C2=O)Br | 0.120247 | [
"CC1=CC(=C(S1)C)C(=O)CN2C=CC=C(C2=O)Br",
"Cc1c(NS(=O)(=O)c2ccccc2)ccc(Br)c1",
"CCN1C(=O)C(=C(C)C2=CC=C(C=C2)Br)SC1=O",
"CC(C)N1C(=O)C(=CC2=CC=CC=C2Br)SC1=O",
"CC1=CC(=C(S1)C)C(=O)CN2C=C(C=CC2=O)Br",
"CCCN1C(=O)C(=CC2=CC=CC=C2Br)SC1=O",
"CCCN1C(=O)C(=CC2=CC=C(C=C2)Br)SC1=O",
"C1=CC(=CC=C1C(=O)CCCN2C=CS... | [
0.12024737149477005,
0.115151546895504,
0.11343193799257278,
0.10890860855579376,
0.10667780041694641,
0.10250000655651093,
0.10210567712783813,
0.1011524349451065,
0.09930036962032318,
0.09324262291193008,
0.09286364167928696,
0.09284944087266922,
0.09018917381763458,
0.08993999660015106,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,925 | test | Cc1c(NS(=O)(=O)c2ccccc2)ccc(Br)c1 | [M-H]- | null | null | 323.96994 | 20 | null | null | 2 | 1,441 | 0.115867 | CC1=CC(=C(S1)C)C(=O)CN2C=CC=C(C2=O)Br | 0.119543 | [
"CC1=CC(=C(S1)C)C(=O)CN2C=CC=C(C2=O)Br",
"Cc1c(NS(=O)(=O)c2ccccc2)ccc(Br)c1",
"CCN1C(=O)C(=C(C)C2=CC=C(C=C2)Br)SC1=O",
"CC(C)N1C(=O)C(=CC2=CC=CC=C2Br)SC1=O",
"CC1=CC(=C(S1)C)C(=O)CN2C=C(C=CC2=O)Br",
"CCCN1C(=O)C(=CC2=CC=C(C=C2)Br)SC1=O",
"CCCN1C(=O)C(=CC2=CC=CC=C2Br)SC1=O",
"C1=CC(=CC=C1C(=O)CCCN2C=CS... | [
0.1195431724190712,
0.11586689203977585,
0.11153984069824219,
0.10954324901103973,
0.1069532111287117,
0.10157570987939835,
0.10085058957338333,
0.10072056204080582,
0.10019639879465103,
0.09365282207727432,
0.09357419610023499,
0.09131383150815964,
0.0906863659620285,
0.08885912597179413,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,926 | test | Cc1c(NS(=O)(=O)c2ccccc2)ccc(Br)c1 | [M-H]- | null | null | 323.96994 | 60 | null | null | 7 | 1,441 | 0.110246 | CC1=CC(=C(S1)C)C(=O)CN2C=CC=C(C2=O)Br | 0.127776 | [
"CC1=CC(=C(S1)C)C(=O)CN2C=CC=C(C2=O)Br",
"CCN1C(=O)C(=C(C)C2=CC=C(C=C2)Br)SC1=O",
"CC(C)N1C(=O)C(=CC2=CC=CC=C2Br)SC1=O",
"CCCN1C(=O)C(=CC2=CC=CC=C2Br)SC1=O",
"CCCN1C(=O)C(=CC2=CC=C(C=C2)Br)SC1=O",
"CC1=CC(=C(S1)C)C(=O)CN2C=C(C=CC2=O)Br",
"Cc1c(NS(=O)(=O)c2ccccc2)ccc(Br)c1",
"C1=CC(=CC=C1C(=O)CCCN2C=CS... | [
0.12777572870254517,
0.12545351684093475,
0.11539843678474426,
0.11354339867830276,
0.11341679841279984,
0.11199621856212616,
0.11024568229913712,
0.10906066000461578,
0.10221388936042786,
0.10172265022993088,
0.09830256551504135,
0.09747564792633057,
0.09625007957220078,
0.096080534160137... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,927 | test | Cc1c(NS(=O)(=O)c2ccccc2)ccc(Br)c1 | [M-H]- | null | null | 323.96994 | 20 | null | null | 1 | 1,441 | 0.108584 | Cc1c(NS(=O)(=O)c2ccccc2)ccc(Br)c1 | 0.108584 | [
"Cc1c(NS(=O)(=O)c2ccccc2)ccc(Br)c1",
"CC1=CC(=C(S1)C)C(=O)CN2C=CC=C(C2=O)Br",
"CC1=CC(=C(S1)C)C(=O)CN2C=C(C=CC2=O)Br",
"CC(C)N1C(=O)C(=CC2=CC=CC=C2Br)SC1=O",
"CCN1C(=O)C(=C(C)C2=CC=C(C=C2)Br)SC1=O",
"CC1=C(SC(=O)N1CC(=O)C2=CC=C(C=C2)Br)C",
"C1=CC(=CC=C1C(=O)CCCN2C=CSC2=O)Br",
"CC1=CC=C(O1)CNC(=O)C2=C(... | [
0.10858394205570221,
0.10726173967123032,
0.09698889404535294,
0.0968548133969307,
0.0967748686671257,
0.09091721475124359,
0.0881858617067337,
0.08646557480096817,
0.08622334152460098,
0.0846032053232193,
0.08441302925348282,
0.08439993858337402,
0.08014557510614395,
0.07891995459794998,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,928 | test | Cc1c(NS(=O)(=O)c2ccccc2)ccc(Br)c1 | [M-H]- | null | null | 323.96994 | 45 | null | null | 1 | 1,441 | 0.135743 | Cc1c(NS(=O)(=O)c2ccccc2)ccc(Br)c1 | 0.135743 | [
"Cc1c(NS(=O)(=O)c2ccccc2)ccc(Br)c1",
"CC1=CC(=C(S1)C)C(=O)CN2C=CC=C(C2=O)Br",
"CCN1C(=O)C(=C(C)C2=CC=C(C=C2)Br)SC1=O",
"CC(C)N1C(=O)C(=CC2=CC=CC=C2Br)SC1=O",
"CCCN1C(=O)C(=CC2=CC=CC=C2Br)SC1=O",
"CCCN1C(=O)C(=CC2=CC=C(C=C2)Br)SC1=O",
"CC1=CC(=C(S1)C)C(=O)CN2C=C(C=CC2=O)Br",
"C1=CC(=CC=C1C(=O)CCCN2C=CS... | [
0.13574324548244476,
0.13306684792041779,
0.12796616554260254,
0.1278340071439743,
0.12485814839601517,
0.12169826775789261,
0.11793792247772217,
0.11706917732954025,
0.11350230872631073,
0.11314993351697922,
0.10834185034036636,
0.10760382562875748,
0.10742291063070297,
0.1072193086147308... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,929 | test | COc1ccc(Br)cc1C(=O)NCc1cccs1 | [M+H]+ | null | null | 325.98449 | 15 | null | null | 229 | 1,441 | 0.063176 | CC1=CC(=C(S1)C)C(=O)CN2C=CC=C(C2=O)Br | 0.123362 | [
"CC1=CC(=C(S1)C)C(=O)CN2C=CC=C(C2=O)Br",
"CCN1C(=O)C(=C(C)C2=CC=C(C=C2)Br)SC1=O",
"CC1=CC(=C(S1)C)C(=O)CN2C=C(C=CC2=O)Br",
"CC(C)N1C(=O)C(=CC2=CC=CC=C2Br)SC1=O",
"CCCN1C(=O)C(=CC2=CC=C(C=C2)Br)SC1=O",
"C1=CC(=CC=C1C(=O)CCCN2C=CSC2=O)Br",
"CC1=C(SC(=O)N1CC(=O)C2=CC=C(C=C2)Br)C",
"CC1=CC=C(O1)CNC(=O)C2=... | [
0.12336187809705734,
0.11362824589014053,
0.11116492003202438,
0.10751376301050186,
0.10281208157539368,
0.10122384130954742,
0.10101667791604996,
0.09917785227298737,
0.09833545237779617,
0.09746251255273819,
0.09672565013170242,
0.09409428387880325,
0.09395240992307663,
0.092456944286823... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,930 | test | COc1ccc(Br)cc1C(=O)NCc1cccs1 | [M+H]+ | null | null | 325.98449 | 15 | null | null | 42 | 1,441 | 0.084063 | CC1=CC(=C(S1)C)C(=O)CN2C=CC=C(C2=O)Br | 0.125943 | [
"CC1=CC(=C(S1)C)C(=O)CN2C=CC=C(C2=O)Br",
"CCN1C(=O)C(=C(C)C2=CC=C(C=C2)Br)SC1=O",
"CC(C)N1C(=O)C(=CC2=CC=CC=C2Br)SC1=O",
"CC1=CC(=C(S1)C)C(=O)CN2C=C(C=CC2=O)Br",
"CCCN1C(=O)C(=CC2=CC=CC=C2Br)SC1=O",
"CCCN1C(=O)C(=CC2=CC=C(C=C2)Br)SC1=O",
"C1=CC(=CC=C1C(=O)CCCN2C=CSC2=O)Br",
"CC1=C(SC(=O)N1CC(=O)C2=CC=... | [
0.12594293057918549,
0.12002167105674744,
0.11581198126077652,
0.11218778789043427,
0.11211143434047699,
0.11112212389707565,
0.10731194168329239,
0.10351613909006119,
0.10161739587783813,
0.09897661209106445,
0.09858759492635727,
0.09799417853355408,
0.097804956138134,
0.09658725559711456... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,931 | test | COc1ccc(Br)cc1C(=O)NCc1cccs1 | [M+H]+ | null | null | 325.98449 | 20 | null | null | 40 | 1,441 | 0.076653 | CC1=CC(=C(S1)C)C(=O)CN2C=CC=C(C2=O)Br | 0.120193 | [
"CC1=CC(=C(S1)C)C(=O)CN2C=CC=C(C2=O)Br",
"CCN1C(=O)C(=C(C)C2=CC=C(C=C2)Br)SC1=O",
"CC1=CC(=C(S1)C)C(=O)CN2C=C(C=CC2=O)Br",
"CC(C)N1C(=O)C(=CC2=CC=CC=C2Br)SC1=O",
"CCCN1C(=O)C(=CC2=CC=C(C=C2)Br)SC1=O",
"CCCN1C(=O)C(=CC2=CC=CC=C2Br)SC1=O",
"C1=CC(=CC=C1C(=O)CCCN2C=CSC2=O)Br",
"CC1=C(SC(=O)N1CC(=O)C2=CC=... | [
0.12019330263137817,
0.11421240866184235,
0.10667497664690018,
0.10600771754980087,
0.10131851583719254,
0.10107982158660889,
0.09902141243219376,
0.09630018472671509,
0.09330281615257263,
0.09111543744802475,
0.09037154167890549,
0.09036941826343536,
0.08978325873613358,
0.089059807360172... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,932 | test | COc1ccc(Br)cc1C(=O)NCc1cccs1 | [M+H]+ | null | null | 325.98449 | 60 | null | null | 21 | 1,441 | 0.101657 | CC1=CC(=C(S1)C)C(=O)CN2C=CC=C(C2=O)Br | 0.130394 | [
"CC1=CC(=C(S1)C)C(=O)CN2C=CC=C(C2=O)Br",
"CCCN1C(=O)C(=CC2=CC=CC=C2Br)SC1=O",
"CCN1C(=O)C(=C(C)C2=CC=C(C=C2)Br)SC1=O",
"CC(C)N1C(=O)C(=CC2=CC=CC=C2Br)SC1=O",
"CCCN1C(=O)C(=CC2=CC=C(C=C2)Br)SC1=O",
"C1CC1(CC(=O)O)CSC2=C(C=CC(=C2)Br)C#N",
"C1=CC(=CC=C1C(=O)CCCN2C=CSC2=O)Br",
"CC1=CC(=C(S1)C)C(=O)CN2C=C(... | [
0.13039404153823853,
0.1300797313451767,
0.12899240851402283,
0.12658482789993286,
0.12492448836565018,
0.11708904802799225,
0.11684542894363403,
0.11511188000440598,
0.11258193105459213,
0.11254812031984329,
0.11160295456647873,
0.1081857979297638,
0.1076778918504715,
0.10657830536365509,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,933 | test | COc1ccc(Br)cc1C(=O)NCc1cccs1 | [M+H]+ | null | null | 325.98449 | 15 | null | null | 65 | 1,441 | 0.070315 | CC1=CC(=C(S1)C)C(=O)CN2C=CC=C(C2=O)Br | 0.118156 | [
"CC1=CC(=C(S1)C)C(=O)CN2C=CC=C(C2=O)Br",
"CCN1C(=O)C(=C(C)C2=CC=C(C=C2)Br)SC1=O",
"CC1=CC(=C(S1)C)C(=O)CN2C=C(C=CC2=O)Br",
"CC(C)N1C(=O)C(=CC2=CC=CC=C2Br)SC1=O",
"CCCN1C(=O)C(=CC2=CC=C(C=C2)Br)SC1=O",
"C1=CC(=CC=C1C(=O)CCCN2C=CSC2=O)Br",
"CCCN1C(=O)C(=CC2=CC=CC=C2Br)SC1=O",
"CC1=C(SC(=O)N1CC(=O)C2=CC=... | [
0.11815574765205383,
0.11063318699598312,
0.1054995059967041,
0.10352775454521179,
0.09764724969863892,
0.09635031223297119,
0.09600526094436646,
0.09557172656059265,
0.0924302488565445,
0.09001427888870239,
0.08882445096969604,
0.08875423669815063,
0.08694633841514587,
0.08538686484098434... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,934 | test | COc1ccc(Br)c(C(=O)NCc2ccsc2)c1 | [M+H]+ | null | null | 325.98449 | 15 | null | null | 7 | 1,441 | 0.108241 | CC1=CC(=C(S1)C)C(=O)CN2C=CC=C(C2=O)Br | 0.124518 | [
"CC1=CC(=C(S1)C)C(=O)CN2C=CC=C(C2=O)Br",
"CCN1C(=O)C(=C(C)C2=CC=C(C=C2)Br)SC1=O",
"CC(C)N1C(=O)C(=CC2=CC=CC=C2Br)SC1=O",
"CC1=CC(=C(S1)C)C(=O)CN2C=C(C=CC2=O)Br",
"CCCN1C(=O)C(=CC2=CC=C(C=C2)Br)SC1=O",
"CCCN1C(=O)C(=CC2=CC=CC=C2Br)SC1=O",
"COc1ccc(Br)c(C(=O)NCc2ccsc2)c1",
"C1=CC(=CC=C1C(=O)CCCN2C=CSC2=... | [
0.12451819330453873,
0.11713259667158127,
0.11386597901582718,
0.11154558509588242,
0.10905563086271286,
0.10850227624177933,
0.1082412451505661,
0.10560539364814758,
0.10347364097833633,
0.10138238221406937,
0.09977415204048157,
0.09903858602046967,
0.09874171018600464,
0.0980519354343414... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,935 | test | COc1ccc(Br)c(C(=O)NCc2ccsc2)c1 | [M+H]+ | null | null | 325.98449 | 15 | null | null | 2 | 1,441 | 0.124497 | CC1=CC(=C(S1)C)C(=O)CN2C=CC=C(C2=O)Br | 0.127464 | [
"CC1=CC(=C(S1)C)C(=O)CN2C=CC=C(C2=O)Br",
"COc1ccc(Br)c(C(=O)NCc2ccsc2)c1",
"CCN1C(=O)C(=C(C)C2=CC=C(C=C2)Br)SC1=O",
"CC(C)N1C(=O)C(=CC2=CC=CC=C2Br)SC1=O",
"CCCN1C(=O)C(=CC2=CC=CC=C2Br)SC1=O",
"CCCN1C(=O)C(=CC2=CC=C(C=C2)Br)SC1=O",
"CC1=CC(=C(S1)C)C(=O)CN2C=C(C=CC2=O)Br",
"C1=CC(=CC=C1C(=O)CCCN2C=CSC2=... | [
0.1274636834859848,
0.12449656426906586,
0.12368986010551453,
0.12197381258010864,
0.12128926813602448,
0.11762919276952744,
0.11312379688024521,
0.11206714063882828,
0.1093192845582962,
0.10609930753707886,
0.10517767071723938,
0.10424984991550446,
0.10356026887893677,
0.1013609766960144,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,936 | test | COc1ccc(Br)c(C(=O)NCc2ccsc2)c1 | [M+H]+ | null | null | 325.98449 | 20 | null | null | 3 | 1,441 | 0.114047 | CC1=CC(=C(S1)C)C(=O)CN2C=CC=C(C2=O)Br | 0.123614 | [
"CC1=CC(=C(S1)C)C(=O)CN2C=CC=C(C2=O)Br",
"CCN1C(=O)C(=C(C)C2=CC=C(C=C2)Br)SC1=O",
"COc1ccc(Br)c(C(=O)NCc2ccsc2)c1",
"CC(C)N1C(=O)C(=CC2=CC=CC=C2Br)SC1=O",
"CCCN1C(=O)C(=CC2=CC=CC=C2Br)SC1=O",
"CC1=CC(=C(S1)C)C(=O)CN2C=C(C=CC2=O)Br",
"CCCN1C(=O)C(=CC2=CC=C(C=C2)Br)SC1=O",
"C1=CC(=CC=C1C(=O)CCCN2C=CSC2=... | [
0.1236143410205841,
0.11948458850383759,
0.11404682695865631,
0.11313001811504364,
0.11092131584882736,
0.10936766117811203,
0.10910096764564514,
0.10488276928663254,
0.1000402644276619,
0.09951285272836685,
0.09623601287603378,
0.09529091417789459,
0.09498530626296997,
0.09429002553224564... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,937 | test | COc1ccc(Br)c(C(=O)NCc2ccsc2)c1 | [M+H]+ | null | null | 325.98449 | 60 | null | null | 2 | 1,441 | 0.143248 | CCCN1C(=O)C(=CC2=CC=CC=C2Br)SC1=O | 0.146775 | [
"CCCN1C(=O)C(=CC2=CC=CC=C2Br)SC1=O",
"COc1ccc(Br)c(C(=O)NCc2ccsc2)c1",
"CCCN1C(=O)C(=CC2=CC=C(C=C2)Br)SC1=O",
"CC(C)N1C(=O)C(=CC2=CC=CC=C2Br)SC1=O",
"C1CC1(CC(=O)O)CSC2=C(C=CC(=C2)Br)C#N",
"C1CC1(CC(=O)O)CSC2=CC(=C(C=C2)C#N)Br",
"CCN1C(=O)C(=C(C)C2=CC=C(C=C2)Br)SC1=O",
"C1CC1(CC#N)CSC2=CC(=C(C=C2)Br)C... | [
0.14677459001541138,
0.14324776828289032,
0.1338224560022354,
0.13241969048976898,
0.13064241409301758,
0.12854741513729095,
0.12783047556877136,
0.12619419395923615,
0.1255837231874466,
0.12507982552051544,
0.12466836720705032,
0.12249748408794403,
0.12204848229885101,
0.12175589799880981... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,938 | test | COc1ccc(Br)c(C(=O)NCc2ccsc2)c1 | [M+H]+ | null | null | 325.98449 | 15 | null | null | 5 | 1,441 | 0.102536 | CC1=CC(=C(S1)C)C(=O)CN2C=CC=C(C2=O)Br | 0.118117 | [
"CC1=CC(=C(S1)C)C(=O)CN2C=CC=C(C2=O)Br",
"CCN1C(=O)C(=C(C)C2=CC=C(C=C2)Br)SC1=O",
"CC1=CC(=C(S1)C)C(=O)CN2C=C(C=CC2=O)Br",
"CC(C)N1C(=O)C(=CC2=CC=CC=C2Br)SC1=O",
"COc1ccc(Br)c(C(=O)NCc2ccsc2)c1",
"CCCN1C(=O)C(=CC2=CC=C(C=C2)Br)SC1=O",
"CCCN1C(=O)C(=CC2=CC=CC=C2Br)SC1=O",
"C1=CC(=CC=C1C(=O)CCCN2C=CSC2=... | [
0.11811669170856476,
0.1111353412270546,
0.10559221357107162,
0.10547661781311035,
0.10253625363111496,
0.09949780255556107,
0.09803353250026703,
0.09753137081861496,
0.09635991603136063,
0.09206372499465942,
0.08979975432157516,
0.0894383117556572,
0.08872650563716888,
0.0886339470744133,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,939 | test | O=C(NCC1(c2ccsc2)CC1)c1ccc(Br)o1 | [M+H]+ | null | null | 325.98449 | 20 | null | null | 13 | 1,441 | 0.101609 | CC1=CC(=C(S1)C)C(=O)CN2C=CC=C(C2=O)Br | 0.132403 | [
"CC1=CC(=C(S1)C)C(=O)CN2C=CC=C(C2=O)Br",
"CCN1C(=O)C(=C(C)C2=CC=C(C=C2)Br)SC1=O",
"CC1=CC(=C(S1)C)C(=O)CN2C=C(C=CC2=O)Br",
"CC(C)N1C(=O)C(=CC2=CC=CC=C2Br)SC1=O",
"CCCN1C(=O)C(=CC2=CC=C(C=C2)Br)SC1=O",
"C1=CC(=CC=C1C(=O)CCCN2C=CSC2=O)Br",
"CCCN1C(=O)C(=CC2=CC=CC=C2Br)SC1=O",
"COC1=C(C=C(C=C1)CSC2=CC=CC... | [
0.13240312039852142,
0.12628930807113647,
0.11864720284938812,
0.11686109751462936,
0.11599327623844147,
0.11162920296192169,
0.10927589982748032,
0.10883751511573792,
0.10751385241746902,
0.10456108301877975,
0.1034097969532013,
0.10250356048345566,
0.10160907357931137,
0.101157546043396,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,940 | test | O=C(NCC1(c2ccsc2)CC1)c1ccc(Br)o1 | [M+H]+ | null | null | 325.98449 | 20 | null | null | 9 | 1,441 | 0.102509 | CC1=CC(=C(S1)C)C(=O)CN2C=CC=C(C2=O)Br | 0.129507 | [
"CC1=CC(=C(S1)C)C(=O)CN2C=CC=C(C2=O)Br",
"CCN1C(=O)C(=C(C)C2=CC=C(C=C2)Br)SC1=O",
"CC1=CC(=C(S1)C)C(=O)CN2C=C(C=CC2=O)Br",
"CC(C)N1C(=O)C(=CC2=CC=CC=C2Br)SC1=O",
"CCCN1C(=O)C(=CC2=CC=C(C=C2)Br)SC1=O",
"C1=CC(=CC=C1C(=O)CCCN2C=CSC2=O)Br",
"CCCN1C(=O)C(=CC2=CC=CC=C2Br)SC1=O",
"CC1=C(SC(=O)N1CC(=O)C2=CC=... | [
0.12950710952281952,
0.1239364892244339,
0.11502905189990997,
0.11152325570583344,
0.11036387085914612,
0.10752317309379578,
0.10523466020822525,
0.10376270860433578,
0.10250885039567947,
0.1005849540233612,
0.0997357964515686,
0.09882260859012604,
0.09799488633871078,
0.09752842038869858,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,941 | test | O=C(NCC1(c2ccsc2)CC1)c1ccc(Br)o1 | [M+H]+ | null | null | 325.98449 | 60 | null | null | 12 | 1,441 | 0.106863 | CC1=CC(=C(S1)C)C(=O)CN2C=CC=C(C2=O)Br | 0.138055 | [
"CC1=CC(=C(S1)C)C(=O)CN2C=CC=C(C2=O)Br",
"CCN1C(=O)C(=C(C)C2=CC=C(C=C2)Br)SC1=O",
"CCCN1C(=O)C(=CC2=CC=C(C=C2)Br)SC1=O",
"CC1=CC(=C(S1)C)C(=O)CN2C=C(C=CC2=O)Br",
"CC(C)N1C(=O)C(=CC2=CC=CC=C2Br)SC1=O",
"CCCN1C(=O)C(=CC2=CC=CC=C2Br)SC1=O",
"C1=CC(=CC=C1C(=O)CCCN2C=CSC2=O)Br",
"COC1=C(C=C(C=C1)CSC2=CC=CC... | [
0.13805526494979858,
0.1370943933725357,
0.12438013404607773,
0.12155812233686447,
0.12116125971078873,
0.11868360638618469,
0.11815933883190155,
0.10967390984296799,
0.10872992128133774,
0.10767485201358795,
0.10725044459104538,
0.10686256736516953,
0.10622545331716537,
0.1061224639415741... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,942 | test | O=C(NCC1(c2ccsc2)CC1)c1ccc(Br)o1 | [M+H]+ | null | null | 325.98449 | 30 | null | null | 8 | 1,441 | 0.103272 | CC1=CC(=C(S1)C)C(=O)CN2C=CC=C(C2=O)Br | 0.126938 | [
"CC1=CC(=C(S1)C)C(=O)CN2C=CC=C(C2=O)Br",
"CCN1C(=O)C(=C(C)C2=CC=C(C=C2)Br)SC1=O",
"CC1=CC(=C(S1)C)C(=O)CN2C=C(C=CC2=O)Br",
"CC(C)N1C(=O)C(=CC2=CC=CC=C2Br)SC1=O",
"CCCN1C(=O)C(=CC2=CC=C(C=C2)Br)SC1=O",
"C1=CC(=CC=C1C(=O)CCCN2C=CSC2=O)Br",
"CCCN1C(=O)C(=CC2=CC=CC=C2Br)SC1=O",
"O=C(NCC1(c2ccsc2)CC1)c1ccc... | [
0.12693774700164795,
0.12296354025602341,
0.11172884702682495,
0.10794408619403839,
0.10713806748390198,
0.10436808317899704,
0.10393285006284714,
0.10327234864234924,
0.0997929573059082,
0.09691905230283737,
0.09624907374382019,
0.09601837396621704,
0.09483478218317032,
0.0947144702076911... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,943 | test | O=C(NCC1(c2ccsc2)CC1)c1ccc(Br)o1 | [M+H]+ | null | null | 325.98449 | 20 | null | null | 8 | 1,441 | 0.095288 | CC1=CC(=C(S1)C)C(=O)CN2C=CC=C(C2=O)Br | 0.120407 | [
"CC1=CC(=C(S1)C)C(=O)CN2C=CC=C(C2=O)Br",
"CCN1C(=O)C(=C(C)C2=CC=C(C=C2)Br)SC1=O",
"CC1=CC(=C(S1)C)C(=O)CN2C=C(C=CC2=O)Br",
"CC(C)N1C(=O)C(=CC2=CC=CC=C2Br)SC1=O",
"CCCN1C(=O)C(=CC2=CC=C(C=C2)Br)SC1=O",
"CC1=C(SC(=O)N1CC(=O)C2=CC=C(C=C2)Br)C",
"C1=CC(=CC=C1C(=O)CCCN2C=CSC2=O)Br",
"O=C(NCC1(c2ccsc2)CC1)c... | [
0.12040748447179794,
0.11200756579637527,
0.10760350525379181,
0.1010480523109436,
0.09710373729467392,
0.09687153995037079,
0.09665156155824661,
0.09528794139623642,
0.09516437351703644,
0.0942213162779808,
0.09343939274549484,
0.09219039976596832,
0.08926831185817719,
0.08798166364431381... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,944 | test | O=C(NCC(O)c1ccoc1)c1ccccc1Br | [M-H]- | null | null | 307.99278 | 20 | null | null | 1 | 1,522 | 0.136599 | O=C(NCC(O)c1ccoc1)c1ccccc1Br | 0.136599 | [
"O=C(NCC(O)c1ccoc1)c1ccccc1Br",
"CCOC(=O)C1=CC(=C(C=C1)CC(=O)CBr)C#N",
"CC(C)C(C(=O)Br)N1C(=O)C2=CC=CC=C2C1=O",
"CC1=CC(=C(C=C1)C(=O)N(CC#C)CC(=O)O)Br",
"COC1=C(C=CC(=C1)C=C(C#N)C(=O)OC)CBr",
"CCOC(=O)C1=CC=CC(=C1C#N)CC(=O)CBr",
"CC1=CC(=CC(=C1OCC(=O)NCC#C)C=O)Br",
"C=C(CN1C(=O)CCC2=C1C=CC(=C2)C(=O)O)... | [
0.13659922778606415,
0.10035592317581177,
0.10034903883934021,
0.09790579974651337,
0.09775660932064056,
0.09609121084213257,
0.094789057970047,
0.09465587139129639,
0.09384901821613312,
0.09371702373027802,
0.09358459711074829,
0.0926479697227478,
0.09260028600692749,
0.09251982718706131,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,945 | test | O=C(NCC(O)c1ccoc1)c1ccccc1Br | [M-H]- | null | null | 307.99278 | 20 | null | null | 1 | 1,522 | 0.137326 | O=C(NCC(O)c1ccoc1)c1ccccc1Br | 0.137326 | [
"O=C(NCC(O)c1ccoc1)c1ccccc1Br",
"CC1=CC(=C(C=C1)C(=O)N(CC#C)CC(=O)O)Br",
"CC1=CC(=CC(=C1OCC(=O)NCC#C)C=O)Br",
"CC1=CC(=C(C=C1)Br)C(=O)N(CC#C)CC(=O)O",
"CC1=CC(=C(C=C1)C(=O)NC(CC#C)C(=O)O)Br",
"C1=CC(=C(C=C1OCCCC#N)C=CC(=O)O)Br",
"CC1=CC(=CC(=C1)Br)C(=O)N(CC#C)CC(=O)O",
"COC1=C(C=CC(=C1)C=C(C#N)C(=O)OC... | [
0.1373257040977478,
0.1249498724937439,
0.120364710688591,
0.1200864166021347,
0.11705952882766724,
0.11625277996063232,
0.11624765396118164,
0.11427132040262222,
0.11424292623996735,
0.11385613679885864,
0.11339586228132248,
0.11270973831415176,
0.11257900297641754,
0.11207309365272522,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,946 | test | O=C(NCC(O)c1ccoc1)c1ccccc1Br | [M-H]- | null | null | 307.99278 | 60 | null | null | 2 | 1,522 | 0.145952 | CC1=CC(=C(C=C1)C(=O)N(CC#C)CC(=O)O)Br | 0.147245 | [
"CC1=CC(=C(C=C1)C(=O)N(CC#C)CC(=O)O)Br",
"O=C(NCC(O)c1ccoc1)c1ccccc1Br",
"CC1=CC(=C(C=C1)Br)C(=O)N(CC#C)CC(=O)O",
"CC1=CC(=CC(=C1OCC(=O)NCC#C)C=O)Br",
"COC1=C(C=CC(=C1)C=C(C#N)C(=O)OC)CBr",
"CC1=CC(=CC(=C1)Br)C(=O)N(CC#C)CC(=O)O",
"CC1=CC(=C(C=C1)C(=O)NC(CC#C)C(=O)O)Br",
"CCOC(=O)C1=CC(=C(C=C1)CC(=O)C... | [
0.14724546670913696,
0.14595240354537964,
0.14189594984054565,
0.14063984155654907,
0.13945502042770386,
0.13833555579185486,
0.13723208010196686,
0.1362072229385376,
0.13485093414783478,
0.13387387990951538,
0.13299933075904846,
0.13297802209854126,
0.13291600346565247,
0.1328543871641159... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
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