sample_idx int64 503k 560k | fold stringclasses 1
value | smiles stringlengths 11 317 | adduct stringclasses 11
values | precursor_type null | ionmode null | precursor_mz float64 115 1.47k | collision_energy float64 15 75 | instrument_type null | spectrum_id null | rank int64 1 31.5k | n_candidates int64 2 31.5k | gt_score float64 -0.36 0.72 | top1_smiles stringlengths 8 317 | top1_score float64 -0.31 0.74 | top_candidates listlengths 2 50 | top_scores listlengths 2 50 | method stringclasses 4
values | display_name stringclasses 4
values | score_semantics stringclasses 1
value | zero_spectrum_embedding int64 0 0 ⌀ | tie_break_rule stringclasses 1
value | n_top_score_ties int64 1 3 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
504,047 | test | COc1cc(OC)c2ccc(=O)oc2c1 | [M+H]+ | null | null | 207.06518 | 20 | null | null | 195 | 2,025 | 0.134837 | Cc1cc(C)c2oc(=O)c(O)c(O)c2c1 | 0.172237 | [
"Cc1cc(C)c2oc(=O)c(O)c(O)c2c1",
"Cc1cc(O)c2c(O)c(C)c(=O)oc2c1",
"Cc1cc(C)c2c(O)c(C(=O)O)oc2c1",
"COc1cc(C)c2c(O)cc(=O)oc2c1",
"COc1cc(O)c2c(O)cc(O)cc2c1",
"Cc1cc(=O)c2cc(O)c(C)c(O)c2o1",
"CCc1oc2cc(O)ccc2c1C(=O)O",
"Cc1oc2ccc(CO)cc2c1C(=O)O",
"COc1cc(O)c2c(=O)cc(C)oc2c1",
"Cc1cc2oc(=O)c(O)c(O)c2cc... | [
0.17223650217056274,
0.16771066188812256,
0.1661492884159088,
0.1660526692867279,
0.16328220069408417,
0.16230548918247223,
0.16167153418064117,
0.16141223907470703,
0.16108880937099457,
0.16089721024036407,
0.16012683510780334,
0.15985144674777985,
0.1597733199596405,
0.15972673892974854,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,048 | test | COc1cc(OC)c2ccc(=O)oc2c1 | [M+H]+ | null | null | 207.06518 | 20 | null | null | 212 | 2,025 | 0.138048 | Cc1cc(C)c2oc(=O)c(O)c(O)c2c1 | 0.1731 | [
"Cc1cc(C)c2oc(=O)c(O)c(O)c2c1",
"Cc1cc(O)c2c(O)c(C)c(=O)oc2c1",
"COc1cc(C)c2c(O)cc(=O)oc2c1",
"Cc1cc(C)c2c(O)c(C(=O)O)oc2c1",
"Cc1cc2oc(=O)c(O)c(O)c2cc1C",
"COc1cc2c(=O)c(O)coc2cc1C",
"Cc1oc(=O)c2c(O)cc(O)cc2c1C",
"CCc1oc2cc(O)ccc2c1C(=O)O",
"COc1cc(O)c2c(=O)cc(C)oc2c1",
"Cc1cc(O)c2c(=O)c(O)c(C)oc... | [
0.17310011386871338,
0.17295899987220764,
0.17077043652534485,
0.1701674610376358,
0.16894540190696716,
0.16818316280841827,
0.16807357966899872,
0.16800975799560547,
0.1680019497871399,
0.16668222844600677,
0.16604392230510712,
0.16538281738758087,
0.16531069576740265,
0.1649376004934311,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,049 | test | COc1cc(OC)c2ccc(=O)oc2c1 | [M+H]+ | null | null | 207.06518 | 45 | null | null | 413 | 2,025 | 0.129299 | C=CC(=O)Oc1cccc2c1OCCO2 | 0.163002 | [
"C=CC(=O)Oc1cccc2c1OCCO2",
"O=C1CC(C(=O)c2ccc(O)cc2)CO1",
"O=C1CCCC(=O)Oc2ccc(cc2)O1",
"O=CCC(=O)Cc1ccc2c(c1)OCO2",
"O=C(O)C(=O)c1c(O)ccc2c1CCC2",
"O=C(O)C(=O)c1ccc2c(c1)CCCO2",
"C=CCC1OC(=O)c2c(O)cccc2O1",
"O=CC(=O)c1ccc2c(c1)OCCCO2",
"C=C(CC(=O)O)c1ccc2c(c1)OCO2",
"O=CCC(=O)c1ccc2c(c1)OCCO2",
... | [
0.1630021184682846,
0.16187816858291626,
0.16093020141124725,
0.16011522710323334,
0.15929722785949707,
0.15896809101104736,
0.15813615918159485,
0.15806227922439575,
0.15760701894760132,
0.1575866937637329,
0.15744522213935852,
0.15719185769557953,
0.15703541040420532,
0.1566140353679657,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,050 | test | COc1cc(OC)c2ccc(=O)oc2c1 | [M+H]+ | null | null | 207.06518 | 60 | null | null | 574 | 2,025 | 0.134937 | C=CC(=O)Oc1cccc2c1OCCO2 | 0.189052 | [
"C=CC(=O)Oc1cccc2c1OCCO2",
"C=C(C)C(=O)Oc1cccc2c1OCO2",
"C=CC(=O)Oc1ccc2c(c1)OCCO2",
"O=CCC(=O)Cc1ccc2c(c1)OCO2",
"O=C1CC(=O)OCc2ccc(cc2)CO1",
"C=CCOc1cc2c(cc1C=O)OCO2",
"C=C(C)C(=O)Oc1ccc2c(c1)OCO2",
"CC=CC(=O)Oc1ccc2c(c1)OCO2",
"C=CC(=O)OCc1ccc2c(c1)OCO2",
"C=CCOC(=O)c1ccc2c(c1)OCO2",
"O=C(O)C... | [
0.18905209004878998,
0.18494172394275665,
0.18332719802856445,
0.18291813135147095,
0.18273882567882538,
0.18168023228645325,
0.18153443932533264,
0.17996259033679962,
0.1796281635761261,
0.1796221137046814,
0.17835842072963715,
0.1777103990316391,
0.17689356207847595,
0.17626093327999115,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,051 | test | COc1cc(OC)c2ccc(=O)oc2c1 | [M+H]+ | null | null | 207.06518 | 20 | null | null | 550 | 2,025 | 0.05042 | COCc1cc(=O)c2ccc(O)cc2o1 | 0.096433 | [
"COCc1cc(=O)c2ccc(O)cc2o1",
"Cc1cc(C)c2oc(=O)c(O)c(O)c2c1",
"CCc1cc2c(O)c(C(=O)O)ccc2o1",
"CCc1oc2cc(O)ccc2c1C(=O)O",
"C=O.Oc1cc(O)c2cccc(O)c2c1",
"COC(=O)c1oc2cc(O)ccc2c1C",
"O=C(O)CCc1cc2c(O)cccc2o1",
"Cc1cc(C)c2c(O)c(C(=O)O)oc2c1",
"COc1cc(O)c2c(O)cc(O)cc2c1",
"CCc1cc(=O)c2c(O)cc(O)cc2o1",
"C... | [
0.09643290191888809,
0.09338714182376862,
0.09236931800842285,
0.09095930308103561,
0.0908164381980896,
0.09065277874469757,
0.09038913995027542,
0.08999460935592651,
0.08945056796073914,
0.08921823650598526,
0.08901052176952362,
0.0881621241569519,
0.08463183045387268,
0.08455483615398407... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,052 | test | COc1cc(OC)c2ccc(=O)oc2c1 | [M+H]+ | null | null | 207.06518 | 20 | null | null | 549 | 2,025 | 0.050376 | COCc1cc(=O)c2ccc(O)cc2o1 | 0.09631 | [
"COCc1cc(=O)c2ccc(O)cc2o1",
"Cc1cc(C)c2oc(=O)c(O)c(O)c2c1",
"CCc1cc2c(O)c(C(=O)O)ccc2o1",
"CCc1oc2cc(O)ccc2c1C(=O)O",
"C=O.Oc1cc(O)c2cccc(O)c2c1",
"COC(=O)c1oc2cc(O)ccc2c1C",
"O=C(O)CCc1cc2c(O)cccc2o1",
"Cc1cc(C)c2c(O)c(C(=O)O)oc2c1",
"COc1cc(O)c2c(O)cc(O)cc2c1",
"CCc1cc(=O)c2c(O)cc(O)cc2o1",
"C... | [
0.09631003439426422,
0.09328030049800873,
0.0922817587852478,
0.09086226671934128,
0.09069126099348068,
0.09057155251502991,
0.09030816704034805,
0.08988947421312332,
0.08932207524776459,
0.08909878879785538,
0.08891627192497253,
0.08805824816226959,
0.08453574776649475,
0.0844573676586151... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,053 | test | COc1cc(OC)c2ccc(=O)oc2c1 | [M+H]+ | null | null | 207.06518 | 45 | null | null | 413 | 2,025 | 0.129283 | C=CC(=O)Oc1cccc2c1OCCO2 | 0.162994 | [
"C=CC(=O)Oc1cccc2c1OCCO2",
"O=C1CC(C(=O)c2ccc(O)cc2)CO1",
"O=C1CCCC(=O)Oc2ccc(cc2)O1",
"O=CCC(=O)Cc1ccc2c(c1)OCO2",
"O=C(O)C(=O)c1c(O)ccc2c1CCC2",
"O=C(O)C(=O)c1ccc2c(c1)CCCO2",
"C=CCC1OC(=O)c2c(O)cccc2O1",
"O=CC(=O)c1ccc2c(c1)OCCCO2",
"C=C(CC(=O)O)c1ccc2c(c1)OCO2",
"O=CCC(=O)c1ccc2c(c1)OCCO2",
... | [
0.1629941612482071,
0.16177919507026672,
0.16090039908885956,
0.1600804626941681,
0.15918534994125366,
0.1588912308216095,
0.15808400511741638,
0.15799476206302643,
0.15755942463874817,
0.15754395723342896,
0.15743333101272583,
0.15717503428459167,
0.1570006161928177,
0.15656529366970062,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,054 | test | COc1cc(OC)c2ccc(=O)oc2c1 | [M+H]+ | null | null | 207.06518 | 60 | null | null | 573 | 2,025 | 0.134929 | C=CC(=O)Oc1cccc2c1OCCO2 | 0.189052 | [
"C=CC(=O)Oc1cccc2c1OCCO2",
"C=C(C)C(=O)Oc1cccc2c1OCO2",
"C=CC(=O)Oc1ccc2c(c1)OCCO2",
"O=CCC(=O)Cc1ccc2c(c1)OCO2",
"O=C1CC(=O)OCc2ccc(cc2)CO1",
"C=CCOc1cc2c(cc1C=O)OCO2",
"C=C(C)C(=O)Oc1ccc2c(c1)OCO2",
"CC=CC(=O)Oc1ccc2c(c1)OCO2",
"C=CC(=O)OCc1ccc2c(c1)OCO2",
"C=CCOC(=O)c1ccc2c(c1)OCO2",
"O=C(O)C... | [
0.1890524923801422,
0.18494340777397156,
0.18333175778388977,
0.18292638659477234,
0.18273399770259857,
0.18168336153030396,
0.1815408170223236,
0.17996570467948914,
0.17963474988937378,
0.17962364852428436,
0.1783544272184372,
0.17770753800868988,
0.176894873380661,
0.1762673556804657,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,055 | test | COc1cc(O)c2c(=O)cc(C)oc2c1 | [M+H]+ | null | null | 207.06518 | 20 | null | null | 8 | 2,025 | 0.184978 | Cc1cc(C)c2oc(=O)c(O)c(O)c2c1 | 0.197383 | [
"Cc1cc(C)c2oc(=O)c(O)c(O)c2c1",
"Cc1cc(C)c2c(O)c(C(=O)O)oc2c1",
"Cc1cc(O)c2c(O)c(C)c(=O)oc2c1",
"COc1cc(C)c2c(O)cc(=O)oc2c1",
"COc1cc(O)c2c(O)cc(O)cc2c1",
"CCc1oc2cc(O)ccc2c1C(=O)O",
"C=O.Oc1cc(O)c2cccc(O)c2c1",
"COc1cc(O)c2c(=O)cc(C)oc2c1",
"Cc1cc(O)c2c(=O)c(O)c(C)oc2c1",
"COc1ccc2c(O)c(C)c(=O)oc... | [
0.19738274812698364,
0.19505980610847473,
0.1916462779045105,
0.19071225821971893,
0.18914946913719177,
0.187556192278862,
0.1855175644159317,
0.18497787415981293,
0.1849696785211563,
0.18468953669071198,
0.18457791209220886,
0.18280769884586334,
0.18279077112674713,
0.18267250061035156,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,056 | test | COc1cc(O)c2c(=O)cc(C)oc2c1 | [M+H]+ | null | null | 207.06518 | 20 | null | null | 18 | 2,025 | 0.135271 | Cc1cc(C)c2oc(=O)c(O)c(O)c2c1 | 0.154092 | [
"Cc1cc(C)c2oc(=O)c(O)c(O)c2c1",
"C=O.Oc1cc(O)c2cccc(O)c2c1",
"Cc1cc(C)c2c(O)c(C(=O)O)oc2c1",
"COc1cc(O)c2c(O)cc(O)cc2c1",
"Cc1cc(O)c2c(O)c(C)c(=O)oc2c1",
"CCc1oc2cc(O)ccc2c1C(=O)O",
"COCc1cc(=O)c2ccc(O)cc2o1",
"Cc1cc(O)c2c(=O)c(O)c(C)oc2c1",
"Cc1cc(=O)c2cc(O)c(C)c(O)c2o1",
"CCc1cc(=O)c2c(O)cc(O)cc... | [
0.15409180521965027,
0.14800691604614258,
0.14757122099399567,
0.1470159888267517,
0.14472784101963043,
0.14308887720108032,
0.14269137382507324,
0.14154362678527832,
0.14079537987709045,
0.14054320752620697,
0.139638751745224,
0.13942070305347443,
0.138125479221344,
0.13773676753044128,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,057 | test | COc1cc(O)c2c(=O)cc(C)oc2c1 | [M+H]+ | null | null | 207.06518 | 60 | null | null | 17 | 2,025 | 0.18555 | Cc1cc(C)c2oc(=O)c(O)c(O)c2c1 | 0.204921 | [
"Cc1cc(C)c2oc(=O)c(O)c(O)c2c1",
"Cc1cc(C)c2c(O)c(C(=O)O)oc2c1",
"C=O.Oc1cc(O)c2cccc(O)c2c1",
"COc1cc(O)c2c(O)cc(O)cc2c1",
"Cc1cc(O)c2c(O)c(C)c(=O)oc2c1",
"COc1cc(C)c2c(O)cc(=O)oc2c1",
"COCc1cc(=O)c2ccc(O)cc2o1",
"CCc1oc2cc(O)ccc2c1C(=O)O",
"Cc1c(C)c2ccc(O)c(O)c2oc1=O",
"Cc1c(C)c2cc(O)c(O)cc2oc1=O"... | [
0.20492108166217804,
0.2001047283411026,
0.19951504468917847,
0.1973641812801361,
0.19674398005008698,
0.19373825192451477,
0.1930750012397766,
0.19161851704120636,
0.19068917632102966,
0.18965616822242737,
0.18955639004707336,
0.18857866525650024,
0.18834362924098969,
0.18778294324874878,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,058 | test | COc1cc(O)c2c(=O)cc(C)oc2c1 | [M+H]+ | null | null | 207.06518 | 20 | null | null | 22 | 2,025 | 0.078262 | COCc1cc(=O)c2ccc(O)cc2o1 | 0.093037 | [
"COCc1cc(=O)c2ccc(O)cc2o1",
"O=C(O)CCc1cc2c(O)cccc2o1",
"CCc1cc2c(O)c(C(=O)O)ccc2o1",
"Cc1cc(C)c2oc(=O)c(O)c(O)c2c1",
"CCc1oc2cc(O)ccc2c1C(=O)O",
"COC(=O)c1oc2cc(O)ccc2c1C",
"C=O.Oc1cc(O)c2cccc(O)c2c1",
"Cc1cc(C)c2c(O)c(C(=O)O)oc2c1",
"COc1cc(O)c2c(O)cc(O)cc2c1",
"CCc1cc(=O)c2c(O)cc(O)cc2o1",
"C... | [
0.09303728491067886,
0.08932697027921677,
0.08833815902471542,
0.08745077252388,
0.08619596809148788,
0.0861503928899765,
0.08551832288503647,
0.08481144905090332,
0.08471769839525223,
0.08467891812324524,
0.08384428918361664,
0.0827731117606163,
0.07999353110790253,
0.07990792393684387,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,059 | test | COc1cc(O)c2c(=O)cc(C)oc2c1 | [M+H]+ | null | null | 207.06518 | 20 | null | null | 22 | 2,025 | 0.078227 | COCc1cc(=O)c2ccc(O)cc2o1 | 0.092984 | [
"COCc1cc(=O)c2ccc(O)cc2o1",
"O=C(O)CCc1cc2c(O)cccc2o1",
"CCc1cc2c(O)c(C(=O)O)ccc2o1",
"Cc1cc(C)c2oc(=O)c(O)c(O)c2c1",
"CCc1oc2cc(O)ccc2c1C(=O)O",
"COC(=O)c1oc2cc(O)ccc2c1C",
"C=O.Oc1cc(O)c2cccc(O)c2c1",
"Cc1cc(C)c2c(O)c(C(=O)O)oc2c1",
"COc1cc(O)c2c(O)cc(O)cc2c1",
"CCc1cc(=O)c2c(O)cc(O)cc2o1",
"C... | [
0.0929844081401825,
0.08929119259119034,
0.0882996916770935,
0.0874040424823761,
0.08615384995937347,
0.08611541986465454,
0.08546383678913116,
0.08476541936397552,
0.08466190844774246,
0.08462781459093094,
0.08380352705717087,
0.08272822946310043,
0.0799412727355957,
0.07985305786132812,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,060 | test | COc1cc(O)c2c(=O)cc(C)oc2c1 | [M+H]+ | null | null | 207.06518 | 60 | null | null | 18 | 2,025 | 0.18365 | Cc1cc(C)c2oc(=O)c(O)c(O)c2c1 | 0.202116 | [
"Cc1cc(C)c2oc(=O)c(O)c(O)c2c1",
"Cc1cc(C)c2c(O)c(C(=O)O)oc2c1",
"C=O.Oc1cc(O)c2cccc(O)c2c1",
"COc1cc(O)c2c(O)cc(O)cc2c1",
"Cc1cc(O)c2c(O)c(C)c(=O)oc2c1",
"COCc1cc(=O)c2ccc(O)cc2o1",
"COc1cc(C)c2c(O)cc(=O)oc2c1",
"CCc1oc2cc(O)ccc2c1C(=O)O",
"Cc1c(C)c2ccc(O)c(O)c2oc1=O",
"Cc1cc(O)c2c(=O)c(O)c(C)oc2c... | [
0.20211626589298248,
0.19805653393268585,
0.19745276868343353,
0.19515962898731232,
0.19466236233711243,
0.19291642308235168,
0.1918167620897293,
0.190108060836792,
0.18825949728488922,
0.18761475384235382,
0.18739408254623413,
0.18638989329338074,
0.18595297634601593,
0.18508592247962952,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,061 | test | COc1ccc2c(C)cc(=O)oc2c1O | [M+H]+ | null | null | 207.06518 | 20 | null | null | 426 | 2,025 | 0.152783 | COCc1cc(=O)c2ccc(O)cc2o1 | 0.186393 | [
"COCc1cc(=O)c2ccc(O)cc2o1",
"O=C1CC(C(=O)c2ccc(O)cc2)CO1",
"COc1cc(C)c2c(O)cc(=O)oc2c1",
"C=C(C)C(=O)Oc1cccc2c1OCO2",
"O=C(O)C(=O)c1c(O)ccc2c1CCC2",
"C=CCC1OC(=O)c2c(O)cccc2O1",
"O=C1CCCC(=O)Oc2ccc(cc2)O1",
"COc1ccc2c(O)c(C)c(=O)oc2c1",
"C=C(CC(=O)O)c1ccc2c(c1)OCO2",
"CCc1oc2cc(O)ccc2c1C(=O)O",
... | [
0.18639309704303741,
0.1829419881105423,
0.1822061836719513,
0.17881447076797485,
0.178146630525589,
0.1777084469795227,
0.17769339680671692,
0.1772347092628479,
0.17650377750396729,
0.1762453019618988,
0.17624394595623016,
0.1760845184326172,
0.17592713236808777,
0.1756497323513031,
0.1... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,062 | test | COc1ccc2c(C)cc(=O)oc2c1O | [M+H]+ | null | null | 207.06518 | 20 | null | null | 323 | 2,025 | 0.131499 | Cc1cc(C)c2oc(=O)c(O)c(O)c2c1 | 0.172712 | [
"Cc1cc(C)c2oc(=O)c(O)c(O)c2c1",
"COCc1cc(=O)c2ccc(O)cc2o1",
"Cc1cc(C)c2c(O)c(C(=O)O)oc2c1",
"Cc1cc(O)c2c(O)c(C)c(=O)oc2c1",
"COc1cc(C)c2c(O)cc(=O)oc2c1",
"CCc1oc2cc(O)ccc2c1C(=O)O",
"COc1cc(O)c2c(O)cc(O)cc2c1",
"C=O.Oc1cc(O)c2cccc(O)c2c1",
"Cc1cc(O)c2c(=O)c(O)c(C)oc2c1",
"Cc1cc2oc(=O)c(O)c(O)c2cc1... | [
0.17271165549755096,
0.17255371809005737,
0.172531396150589,
0.17250294983386993,
0.17103047668933868,
0.17073892056941986,
0.16856065392494202,
0.16707433760166168,
0.16531597077846527,
0.1652967631816864,
0.1645466685295105,
0.16449816524982452,
0.16324098408222198,
0.163221538066864,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,063 | test | COc1ccc2c(C)cc(=O)oc2c1O | [M+H]+ | null | null | 207.06518 | 45 | null | null | 525 | 2,025 | 0.137828 | O=C1CC(C(=O)c2ccc(O)cc2)CO1 | 0.182263 | [
"O=C1CC(C(=O)c2ccc(O)cc2)CO1",
"O=C(O)C(=O)c1c(O)ccc2c1CCC2",
"COCc1cc(=O)c2ccc(O)cc2o1",
"C=O.Oc1cc(O)c2cccc(O)c2c1",
"COc1cc(C)c2c(O)cc(=O)oc2c1",
"Cc1cc(C)c2oc(=O)c(O)c(O)c2c1",
"Cc1cc(C)c2c(O)c(C(=O)O)oc2c1",
"Cc1cc(O)c2c(O)c(C)c(=O)oc2c1",
"C=CCC1OC(=O)c2c(O)cccc2O1",
"CCc1oc2cc(O)ccc2c1C(=O)... | [
0.1822630614042282,
0.17996063828468323,
0.17937122285366058,
0.1759789139032364,
0.17430734634399414,
0.1736249029636383,
0.1735983043909073,
0.172851100564003,
0.17221525311470032,
0.17138057947158813,
0.1706457883119583,
0.17060056328773499,
0.16917648911476135,
0.16891029477119446,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,064 | test | COc1ccc2c(C)cc(=O)oc2c1O | [M+H]+ | null | null | 207.06518 | 60 | null | null | 377 | 2,025 | 0.154183 | C=C(C)C(=O)Oc1cccc2c1OCO2 | 0.191631 | [
"C=C(C)C(=O)Oc1cccc2c1OCO2",
"C=CC(=O)Oc1cccc2c1OCCO2",
"C=C(C)C(=O)Oc1ccc2c(c1)OCO2",
"O=C1CC(=O)OCc2ccc(cc2)CO1",
"O=CCC(=O)Cc1ccc2c(c1)OCO2",
"CC=CC(=O)Oc1ccc2c(c1)OCO2",
"C=CC(=O)Oc1ccc2c(c1)OCCO2",
"C=CC(=O)Oc1ccc(C2OCO2)cc1",
"C=CCOc1cc2c(cc1C=O)OCO2",
"C=C(CC(=O)O)c1ccc2c(c1)OCO2",
"CC(=O... | [
0.1916305273771286,
0.18995817005634308,
0.18945494294166565,
0.1892329603433609,
0.18836840987205505,
0.18695972859859467,
0.18685226142406464,
0.18505719304084778,
0.1848139762878418,
0.18333570659160614,
0.1831798255443573,
0.18302062153816223,
0.18166202306747437,
0.18153861165046692,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,065 | test | COc1ccc2c(C)cc(=O)oc2c1O | [M+H]+ | null | null | 207.06518 | 20 | null | null | 731 | 2,025 | 0.048964 | Cc1cc(C)c2oc(=O)c(O)c(O)c2c1 | 0.103443 | [
"Cc1cc(C)c2oc(=O)c(O)c(O)c2c1",
"COCc1cc(=O)c2ccc(O)cc2o1",
"C=O.Oc1cc(O)c2cccc(O)c2c1",
"CCc1cc2c(O)c(C(=O)O)ccc2o1",
"COc1cc(O)c2c(O)cc(O)cc2c1",
"Cc1cc(C)c2c(O)c(C(=O)O)oc2c1",
"CCc1oc2cc(O)ccc2c1C(=O)O",
"CCc1cc(=O)c2c(O)cc(O)cc2o1",
"Cc1cc(O)c2c(=O)c(O)c(C)oc2c1",
"COC(=O)c1oc2cc(O)ccc2c1C",
... | [
0.1034427136182785,
0.10314048081636429,
0.10045742243528366,
0.0994575247168541,
0.0992463007569313,
0.09900917857885361,
0.09870367497205734,
0.09755637496709824,
0.09703391790390015,
0.0968218520283699,
0.09672091901302338,
0.09315279871225357,
0.09293457865715027,
0.09280343353748322,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,066 | test | COc1ccc2c(C)cc(=O)oc2c1O | [M+H]+ | null | null | 207.06518 | 45 | null | null | 533 | 2,025 | 0.136231 | O=C1CC(C(=O)c2ccc(O)cc2)CO1 | 0.181418 | [
"O=C1CC(C(=O)c2ccc(O)cc2)CO1",
"O=C(O)C(=O)c1c(O)ccc2c1CCC2",
"COCc1cc(=O)c2ccc(O)cc2o1",
"C=O.Oc1cc(O)c2cccc(O)c2c1",
"COc1cc(C)c2c(O)cc(=O)oc2c1",
"Cc1cc(C)c2c(O)c(C(=O)O)oc2c1",
"Cc1cc(C)c2oc(=O)c(O)c(O)c2c1",
"Cc1cc(O)c2c(O)c(C)c(=O)oc2c1",
"C=CCC1OC(=O)c2c(O)cccc2O1",
"O=C(O)C(=O)c1ccc2c(c1)C... | [
0.1814177930355072,
0.17949526011943817,
0.1779356449842453,
0.1743558794260025,
0.17240206897258759,
0.17170901596546173,
0.17166376113891602,
0.17095544934272766,
0.17092639207839966,
0.17035330832004547,
0.16965945065021515,
0.16885590553283691,
0.1688113510608673,
0.1677800714969635,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,067 | test | COc1ccc2c(C)cc(=O)oc2c1O | [M+H]+ | null | null | 207.06518 | 60 | null | null | 383 | 2,025 | 0.153535 | C=C(C)C(=O)Oc1cccc2c1OCO2 | 0.191104 | [
"C=C(C)C(=O)Oc1cccc2c1OCO2",
"C=CC(=O)Oc1cccc2c1OCCO2",
"C=C(C)C(=O)Oc1ccc2c(c1)OCO2",
"O=C1CC(=O)OCc2ccc(cc2)CO1",
"O=CCC(=O)Cc1ccc2c(c1)OCO2",
"C=CC(=O)Oc1ccc2c(c1)OCCO2",
"CC=CC(=O)Oc1ccc2c(c1)OCO2",
"C=CC(=O)Oc1ccc(C2OCO2)cc1",
"C=CCOc1cc2c(cc1C=O)OCO2",
"C=C(CC(=O)O)c1ccc2c(c1)OCO2",
"O=C1C... | [
0.19110381603240967,
0.18953965604305267,
0.18889538943767548,
0.1887529045343399,
0.187842458486557,
0.18637754023075104,
0.1863013207912445,
0.18427400290966034,
0.184074267745018,
0.18286822736263275,
0.18278932571411133,
0.1824987828731537,
0.18101339042186737,
0.18092861771583557,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,068 | test | COc1ccc2c(C)cc(=O)oc2c1O | [M+H]+ | null | null | 207.06518 | 20 | null | null | 734 | 2,025 | 0.048885 | COCc1cc(=O)c2ccc(O)cc2o1 | 0.103369 | [
"COCc1cc(=O)c2ccc(O)cc2o1",
"Cc1cc(C)c2oc(=O)c(O)c(O)c2c1",
"C=O.Oc1cc(O)c2cccc(O)c2c1",
"CCc1cc2c(O)c(C(=O)O)ccc2o1",
"COc1cc(O)c2c(O)cc(O)cc2c1",
"Cc1cc(C)c2c(O)c(C(=O)O)oc2c1",
"CCc1oc2cc(O)ccc2c1C(=O)O",
"CCc1cc(=O)c2c(O)cc(O)cc2o1",
"COC(=O)c1oc2cc(O)ccc2c1C",
"Cc1cc(O)c2c(=O)c(O)c(C)oc2c1",
... | [
0.10336868464946747,
0.10279137641191483,
0.10011842101812363,
0.09920796751976013,
0.0988721176981926,
0.09859971702098846,
0.0984637662768364,
0.09727754443883896,
0.09666887670755386,
0.0966365858912468,
0.09635631740093231,
0.09383165836334229,
0.09254616498947144,
0.09245878458023071,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,069 | test | N[C@@H](Cc1c[nH]c2cc(Br)ccc12)C(=O)O | [M-H]- | null | null | 280.99311 | 20 | null | null | 1,191 | 2,580 | 0.039779 | C1=CC(=CC=C1C(=O)NCOCCC#N)Br | 0.125031 | [
"C1=CC(=CC=C1C(=O)NCOCCC#N)Br",
"C1=CC(=C(C=C1C(=O)NCCCC#N)O)Br",
"CC1=CC(=CN(C1=O)CC(=O)NCC#C)Br",
"C1=CC=C(C(=C1)OCC(=O)NCCC#N)Br",
"C1=CC(=CC=C1C#N)NC(=O)OCCCBr",
"CC1=CC(=C(C=C1)OCC(=O)NCC#N)Br",
"C1=CC=C(C(=C1)OCCC(=O)NCC#N)Br",
"C1=CC(=C(C=C1Br)C(=O)NCCCC#N)O",
"C1=CC(=CC=C1OCC(=O)NCCC#N)Br",
... | [
0.1250310093164444,
0.11720533668994904,
0.11216025799512863,
0.11114136129617691,
0.10965637117624283,
0.10917546600103378,
0.10818947106599808,
0.1080935001373291,
0.10576426982879639,
0.10553792864084244,
0.10298701375722885,
0.10259302705526352,
0.10190474987030029,
0.10111137479543686... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,070 | test | N[C@@H](Cc1c[nH]c2cc(Br)ccc12)C(=O)O | [M-H]- | null | null | 280.99311 | 20 | null | null | 1,424 | 2,580 | 0.038454 | C1=CC(=CC=C1C(=O)NCOCCC#N)Br | 0.129857 | [
"C1=CC(=CC=C1C(=O)NCOCCC#N)Br",
"C1=CC(=C(C=C1C(=O)NCCCC#N)O)Br",
"CC1=CC(=CN(C1=O)CC(=O)NCC#C)Br",
"C1=CC=C(C(=C1)OCC(=O)NCCC#N)Br",
"CC1=CC(=C(C=C1)OCC(=O)NCC#N)Br",
"C1=CC=C(C(=C1)OCCC(=O)NCC#N)Br",
"C1=CC(=CC=C1C#N)NC(=O)OCCCBr",
"C1=CC(=C(C=C1Br)C(=O)NCCCC#N)O",
"C1=CC(=CC=C1OCC(=O)NCCC#N)Br",
... | [
0.12985719740390778,
0.1227678656578064,
0.11706878989934921,
0.11700425297021866,
0.11519324779510498,
0.11430142819881439,
0.11405010521411896,
0.11348391324281693,
0.11153881251811981,
0.11089442670345306,
0.10861404240131378,
0.10774951428174973,
0.10730893909931183,
0.1063837036490440... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,071 | test | N[C@@H](Cc1c[nH]c2cc(Br)ccc12)C(=O)O | [M-H]- | null | null | 280.99311 | 60 | null | null | 2,094 | 2,580 | 0.024054 | C1=CC(=CC=C1C(=O)NCOCCC#N)Br | 0.159934 | [
"C1=CC(=CC=C1C(=O)NCOCCC#N)Br",
"C1=CC(=CC=C1C#N)NC(=O)OCCCBr",
"C1=CC(=C(C=C1C(=O)NCCCC#N)O)Br",
"CC(=O)NCCC#CC1=C(C=CC(=N1)Br)O",
"C1=CC(=CC(=C1)NC(=O)OCCCBr)C#N",
"CC1=CC(=C(C=C1)OCC(=O)NCC#N)Br",
"C1=CC=C(C(=C1)OCC(=O)NCCC#N)Br",
"CC1=CC(=CN(C1=O)CC(=O)NCC#C)Br",
"C1=CC=C(C(=C1)OCCC(=O)NCC#N)Br"... | [
0.15993402898311615,
0.14999544620513916,
0.14725644886493683,
0.1423805207014084,
0.14237822592258453,
0.1420861780643463,
0.14133620262145996,
0.1405070424079895,
0.13976502418518066,
0.13826069235801697,
0.13668952882289886,
0.13661564886569977,
0.13567304611206055,
0.13365969061851501,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,072 | test | N[C@@H](Cc1c[nH]c2cc(Br)ccc12)C(=O)O | [M-H]- | null | null | 280.99311 | 30 | null | null | 1,281 | 2,580 | 0.037825 | C1=CC(=CC=C1C(=O)NCOCCC#N)Br | 0.126049 | [
"C1=CC(=CC=C1C(=O)NCOCCC#N)Br",
"C1=CC(=C(C=C1C(=O)NCCCC#N)O)Br",
"CC1=CC(=CN(C1=O)CC(=O)NCC#C)Br",
"C1=CC=C(C(=C1)OCC(=O)NCCC#N)Br",
"CC1=CC(=C(C=C1)OCC(=O)NCC#N)Br",
"C1=CC=C(C(=C1)OCCC(=O)NCC#N)Br",
"C1=CC(=CC=C1C#N)NC(=O)OCCCBr",
"C1=CC(=C(C=C1Br)C(=O)NCCCC#N)O",
"C1=CC(=CC=C1OCC(=O)NCCC#N)Br",
... | [
0.126048743724823,
0.11940164864063263,
0.11377878487110138,
0.1135222464799881,
0.11185736209154129,
0.11089414358139038,
0.11025522649288177,
0.11000043153762817,
0.10804781317710876,
0.10765080153942108,
0.10498245805501938,
0.10448580980300903,
0.10433775186538696,
0.10300087183713913,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,073 | test | N[C@@H](Cc1c[nH]c2cc(Br)ccc12)C(=O)O | [M-H]- | null | null | 280.99311 | 20 | null | null | 993 | 2,580 | 0.043938 | C1=CC(=CC=C1C(=O)NCOCCC#N)Br | 0.103448 | [
"C1=CC(=CC=C1C(=O)NCOCCC#N)Br",
"C1=CC(=C(C=C1C(=O)NCCCC#N)O)Br",
"C1=CC=C(C(=C1)OCC(=O)NCCC#N)Br",
"CC1=CC(=CN(C1=O)CC(=O)NCC#C)Br",
"C1=CC=C(C(=C1)OCCC(=O)NCC#N)Br",
"C1=CC(=C(C=C1Br)C(=O)NCCCC#N)O",
"CC1=CC(=C(C=C1)OCC(=O)NCC#N)Br",
"C1=CN=C2C=C(C=NC2=C1OCCCO)Br",
"CC(C)N1C(=O)C2=C(C=C(C=C2)Br)NC... | [
0.10344843566417694,
0.10153991729021072,
0.09662383794784546,
0.0962413102388382,
0.09365828335285187,
0.09358537197113037,
0.09338729828596115,
0.09300166368484497,
0.09028048068284988,
0.09013231098651886,
0.08969338238239288,
0.08854437619447708,
0.08808249235153198,
0.0877893939614296... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,074 | test | Cc1cc(S(=O)(=O)Nc2nccs2)c(C)cc1Br | [M-H]- | null | null | 344.93726 | 20 | null | null | 394 | 453 | 0.054414 | C1CSC(=O)C1NC(=O)CSC2=C(C=CC=N2)Br | 0.130563 | [
"C1CSC(=O)C1NC(=O)CSC2=C(C=CC=N2)Br",
"CC1=CSC(=N1)CNS(=O)(=O)C2=CC=CC=C2Br",
"CC1=C(CNC(=S)N1)C(=O)OCC2=CC=C(S2)Br",
"C1=CC(=CC(=C1)Br)S(=O)(=O)NCCC2=NC=CS2",
"CC1=CC(=C(C=C1)S(=O)(=O)NC2=NC=C(S2)Br)C",
"CC1=C(C(=C(S1)C(=O)NCC2=CSC=N2)OC)Br",
"CC1=NC(=CS1)CNS(=O)(=O)C2=CC=CC=C2Br",
"CC1=CSC(=O)N1CC(=... | [
0.13056324422359467,
0.11899891495704651,
0.1167365163564682,
0.11422169953584671,
0.11378980427980423,
0.11174073070287704,
0.11149762570858002,
0.11125393211841583,
0.11121604591608047,
0.11031786352396011,
0.10967966169118881,
0.10947934538125992,
0.10870320349931717,
0.1083630546927452... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,075 | test | Cc1cc(S(=O)(=O)Nc2nccs2)c(C)cc1Br | [M-H]- | null | null | 344.93726 | 20 | null | null | 356 | 453 | 0.056527 | C1CSC(=O)C1NC(=O)CSC2=C(C=CC=N2)Br | 0.12687 | [
"C1CSC(=O)C1NC(=O)CSC2=C(C=CC=N2)Br",
"CC1=C(CNC(=S)N1)C(=O)OCC2=CC=C(S2)Br",
"CC1=CSC(=N1)CNS(=O)(=O)C2=CC=CC=C2Br",
"CC1=CC(=C(C=C1)S(=O)(=O)NC2=NC=C(S2)Br)C",
"CC1=CSC(=O)N1CC(=O)NCC2=CC=C(S2)Br",
"C1=CC(=CC(=C1)Br)S(=O)(=O)NCCC2=NC=CS2",
"COCC1=C(SC=N1)C(=O)NCC2=CC=C(S2)Br",
"CC1=CC=C(S1)C(=O)NNC(... | [
0.12687020003795624,
0.11457325518131256,
0.11370723694562912,
0.10989808291196823,
0.10779644548892975,
0.10767337679862976,
0.10742555558681488,
0.10736849904060364,
0.10728125274181366,
0.10606414079666138,
0.10581375658512115,
0.10575970262289047,
0.10515350848436356,
0.104921497404575... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,076 | test | Cc1cc(S(=O)(=O)Nc2nccs2)c(C)cc1Br | [M-H]- | null | null | 344.93726 | 30 | null | null | 230 | 453 | 0.055652 | C1CSC(=O)C1NC(=O)CSC2=C(C=CC=N2)Br | 0.11179 | [
"C1CSC(=O)C1NC(=O)CSC2=C(C=CC=N2)Br",
"CC1=C(CNC(=S)N1)C(=O)OCC2=CC=C(S2)Br",
"CC1=C(C(NC(=S)N1)C2=CC=C(S2)Br)C(=O)OC",
"CC1=CC=C(S1)C(=O)NNC(=O)C2C(C=CS2)Br",
"COCC1=C(SC=N1)C(=O)NCC2=CC=C(S2)Br",
"CC1=CC(=C(C=C1)S(=O)(=O)NC2=NC=C(S2)Br)C",
"CC1=CSC(=N1)CNS(=O)(=O)C2=CC=CC=C2Br",
"CC1=CSC(=O)N1CC(=O)... | [
0.11178955435752869,
0.10444334894418716,
0.09606370329856873,
0.09578154236078262,
0.0944029837846756,
0.09386760741472244,
0.09370189905166626,
0.09335166215896606,
0.09305413067340851,
0.09142070263624191,
0.0910755917429924,
0.09100042283535004,
0.09037671238183975,
0.09022893756628036... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,077 | test | Cc1cc(S(=O)(=O)Nc2nccs2)c(C)cc1Br | [M-H]- | null | null | 344.93726 | 60 | null | null | 412 | 453 | 0.050946 | C1=CC(=CC(=C1)Br)S(=O)(=O)NCCC2=NC=CS2 | 0.128978 | [
"C1=CC(=CC(=C1)Br)S(=O)(=O)NCCC2=NC=CS2",
"C1CSC(=O)C1NC(=O)CSC2=C(C=CC=N2)Br",
"CC1=CSC(=N1)CNS(=O)(=O)C2=CC=CC=C2Br",
"CC1=NC(=CS1)CNS(=O)(=O)C2=CC=CC=C2Br",
"CC1=CC(=CC(=C1)Br)S(=O)(=O)NCC2=NC=CS2",
"CCOC(=O)C1=CSC(=N1)NCC2=CC=C(S2)Br",
"CC1=C(C(=C(S1)C(=O)NCC2=CSC=N2)OC)Br",
"C1=CC(=CN=C1)CCNS(=O)... | [
0.12897752225399017,
0.12893182039260864,
0.12596696615219116,
0.12034046649932861,
0.11817777156829834,
0.11730407923460007,
0.11728763580322266,
0.11696240305900574,
0.1166740208864212,
0.1157456785440445,
0.11562634259462357,
0.1155000552535057,
0.1148793026804924,
0.11438801884651184,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,078 | test | Cc1cc(S(=O)(=O)Nc2nccs2)c(C)cc1Br | [M-H]- | null | null | 344.93726 | 20 | null | null | 215 | 453 | 0.058368 | C1CSC(=O)C1NC(=O)CSC2=C(C=CC=N2)Br | 0.114024 | [
"C1CSC(=O)C1NC(=O)CSC2=C(C=CC=N2)Br",
"CC1=C(CNC(=S)N1)C(=O)OCC2=CC=C(S2)Br",
"CC1=C(C(NC(=S)N1)C2=CC=C(S2)Br)C(=O)OC",
"CC1=CC=C(S1)C(=O)NNC(=O)C2C(C=CS2)Br",
"CS(=O)(=O)CCN1C(=S)C2=C(C=C(C=C2)Br)C=N1",
"COCC1=C(SC=N1)C(=O)NCC2=CC=C(S2)Br",
"CC1=CC(=C(C=C1)S(=O)(=O)NC2=NC=C(S2)Br)C",
"CC1=CSC(=N1)CNS... | [
0.11402351409196854,
0.10548057407140732,
0.09926255792379379,
0.09718726575374603,
0.09618869423866272,
0.09575968235731125,
0.09564906358718872,
0.0945635586977005,
0.09340745210647583,
0.09300999343395233,
0.09282591938972473,
0.09222447872161865,
0.09208983182907104,
0.0916780605912208... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,079 | test | Cc1cc(S(=O)(=O)Nc2nccs2)c(C)cc1Br | [M-H]- | null | null | 344.93726 | 45 | null | null | 356 | 453 | 0.056128 | C1CSC(=O)C1NC(=O)CSC2=C(C=CC=N2)Br | 0.125562 | [
"C1CSC(=O)C1NC(=O)CSC2=C(C=CC=N2)Br",
"CC1=C(CNC(=S)N1)C(=O)OCC2=CC=C(S2)Br",
"CC1=CSC(=N1)CNS(=O)(=O)C2=CC=CC=C2Br",
"CC1=CC(=C(C=C1)S(=O)(=O)NC2=NC=C(S2)Br)C",
"CC1=CSC(=O)N1CC(=O)NCC2=CC=C(S2)Br",
"CC1=C(C(=C(S1)C(=O)NCC2=CSC=N2)OC)Br",
"C1=CC(=CC(=C1)Br)S(=O)(=O)NCCC2=NC=CS2",
"COCC1=C(SC=N1)C(=O)... | [
0.12556177377700806,
0.11383543163537979,
0.11244527995586395,
0.10843604803085327,
0.10725537687540054,
0.10721171647310257,
0.10701179504394531,
0.10677602887153625,
0.10660102218389511,
0.10518672317266464,
0.10467197000980377,
0.1045173704624176,
0.10397422313690186,
0.1036001145839691... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,080 | test | Cc1cc(S(=O)(=O)Nc2nccs2)c(C)cc1Br | [M-H]- | null | null | 344.93726 | 60 | null | null | 414 | 453 | 0.050721 | C1CSC(=O)C1NC(=O)CSC2=C(C=CC=N2)Br | 0.129835 | [
"C1CSC(=O)C1NC(=O)CSC2=C(C=CC=N2)Br",
"C1=CC(=CC(=C1)Br)S(=O)(=O)NCCC2=NC=CS2",
"CC1=CSC(=N1)CNS(=O)(=O)C2=CC=CC=C2Br",
"CC1=NC(=CS1)CNS(=O)(=O)C2=CC=CC=C2Br",
"CC1=CC(=CC(=C1)Br)S(=O)(=O)NCC2=NC=CS2",
"CCOC(=O)C1=CSC(=N1)NCC2=CC=C(S2)Br",
"CC1=C(C(=C(S1)C(=O)NCC2=CSC=N2)OC)Br",
"C1=CC(=CN=C1)CCNS(=O)... | [
0.12983468174934387,
0.12958171963691711,
0.12683716416358948,
0.12115153670310974,
0.11888836324214935,
0.11797238886356354,
0.1179642528295517,
0.1177394911646843,
0.11724524945020676,
0.11658136546611786,
0.11650462448596954,
0.11632224172353745,
0.115552619099617,
0.11507083475589752,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,081 | test | Cc1cc(S(=O)(=O)Nc2nccs2)c(C)cc1Br | [M-H]- | null | null | 344.93726 | 20 | null | null | 215 | 453 | 0.058368 | C1CSC(=O)C1NC(=O)CSC2=C(C=CC=N2)Br | 0.114023 | [
"C1CSC(=O)C1NC(=O)CSC2=C(C=CC=N2)Br",
"CC1=C(CNC(=S)N1)C(=O)OCC2=CC=C(S2)Br",
"CC1=C(C(NC(=S)N1)C2=CC=C(S2)Br)C(=O)OC",
"CC1=CC=C(S1)C(=O)NNC(=O)C2C(C=CS2)Br",
"CS(=O)(=O)CCN1C(=S)C2=C(C=C(C=C2)Br)C=N1",
"COCC1=C(SC=N1)C(=O)NCC2=CC=C(S2)Br",
"CC1=CC(=C(C=C1)S(=O)(=O)NC2=NC=C(S2)Br)C",
"CC1=CSC(=N1)CNS... | [
0.11402349919080734,
0.10548057407140732,
0.09926255792379379,
0.09718726575374603,
0.09618869423866272,
0.09575967490673065,
0.09564906358718872,
0.0945635586977005,
0.09340745210647583,
0.09301000088453293,
0.09282591938972473,
0.09222447872161865,
0.09208983182907104,
0.0916780605912208... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,082 | test | Cc1cc(S(=O)(=O)Nc2nccs2)c(C)cc1Br | [M+H]+ | null | null | 346.95181 | 20 | null | null | 310 | 453 | 0.059839 | C1CSC(=O)C1NC(=O)CSC2=C(C=CC=N2)Br | 0.123748 | [
"C1CSC(=O)C1NC(=O)CSC2=C(C=CC=N2)Br",
"CC1=C(C(NC(=S)N1)C2=CC=C(S2)Br)C(=O)OC",
"CC1=C(CNC(=S)N1)C(=O)OCC2=CC=C(S2)Br",
"CC1=CC=C(S1)C(=O)NNC(=O)C2C(C=CS2)Br",
"CS(=O)(=O)CCN1C(=S)C2=C(C=C(C=C2)Br)C=N1",
"COCC1=C(SC=N1)C(=O)NCC2=CC=C(S2)Br",
"CC1=CSC(=N1)CNS(=O)(=O)C2=CC=CC=C2Br",
"CC1=NC=C(S1)S(=O)(=... | [
0.12374758720397949,
0.10907751321792603,
0.10902272909879684,
0.10771775990724564,
0.10677317529916763,
0.1056896299123764,
0.10256107151508331,
0.10194998979568481,
0.10155172646045685,
0.10131347924470901,
0.10119222104549408,
0.1005549430847168,
0.09959013760089874,
0.09950718283653259... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,083 | test | Cc1cc(S(=O)(=O)Nc2nccs2)c(C)cc1Br | [M+H]+ | null | null | 346.95181 | 20 | null | null | 293 | 453 | 0.061021 | C1CSC(=O)C1NC(=O)CSC2=C(C=CC=N2)Br | 0.123294 | [
"C1CSC(=O)C1NC(=O)CSC2=C(C=CC=N2)Br",
"CC1=C(CNC(=S)N1)C(=O)OCC2=CC=C(S2)Br",
"CC1=CC=C(S1)C(=O)NNC(=O)C2C(C=CS2)Br",
"CC1=C(C(NC(=S)N1)C2=CC=C(S2)Br)C(=O)OC",
"COCC1=C(SC=N1)C(=O)NCC2=CC=C(S2)Br",
"CC1=CSC(=N1)CNS(=O)(=O)C2=CC=CC=C2Br",
"CS(=O)(=O)CCN1C(=S)C2=C(C=C(C=C2)Br)C=N1",
"CC1=NC=C(S1)S(=O)(=... | [
0.12329404801130295,
0.11027407646179199,
0.10802093148231506,
0.1073632687330246,
0.106329545378685,
0.10452190041542053,
0.10296715795993805,
0.10223454982042313,
0.10118434578180313,
0.10051384568214417,
0.10020813345909119,
0.10016174614429474,
0.0996294915676117,
0.09961982071399689,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,084 | test | Cc1cc(S(=O)(=O)Nc2nccs2)c(C)cc1Br | [M+H]+ | null | null | 346.95181 | 45 | null | null | 369 | 453 | 0.064227 | C1CSC(=O)C1NC(=O)CSC2=C(C=CC=N2)Br | 0.126092 | [
"C1CSC(=O)C1NC(=O)CSC2=C(C=CC=N2)Br",
"C1=C(SC(=C1)Br)C2=NC(=CS2)C(=O)NCCCO",
"CC1=CSC(=N1)CNS(=O)(=O)C2=CC=CC=C2Br",
"CC1=NN(C(=C1Br)CSC2=CSC(=C2)C(=O)O)C",
"CC1=NC(=CS1)CNS(=O)(=O)C2=CC=CC=C2Br",
"C1=CC2=C(C=CN=C2SCCS(=O)(=O)N)C(=C1)Br",
"C1=CC(=CC(=C1)Br)S(=O)(=O)NCCC2=NC=CS2",
"CC1=CC=C(S1)C(=O)NN... | [
0.126091867685318,
0.12137675285339355,
0.11432130634784698,
0.11391684412956238,
0.11352427303791046,
0.11349773406982422,
0.113453209400177,
0.11259382963180542,
0.11249760538339615,
0.11217869073152542,
0.1120411828160286,
0.11133234947919846,
0.1108318343758583,
0.11015013605356216,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,085 | test | Cc1cc(S(=O)(=O)Nc2nccs2)c(C)cc1Br | [M+H]+ | null | null | 346.95181 | 60 | null | null | 392 | 453 | 0.050641 | C1=C(SC(=C1)Br)C2=NC(=CS2)C(=O)NCCCO | 0.114599 | [
"C1=C(SC(=C1)Br)C2=NC(=CS2)C(=O)NCCCO",
"C1=CC(=CC(=C1)Br)S(=O)(=O)NCCC2=NC=CS2",
"CC1=CC(=CC(=C1)Br)S(=O)(=O)NCC2=NC=CS2",
"CC1=CSC(=N1)N(C2=CC=CC=C2)S(=O)(=O)CBr",
"CC1=NC(=CS1)CNS(=O)(=O)C2=CC=CC=C2Br",
"C1=CC(=CC=C1S(=O)(=O)NCCC2=NC=CS2)Br",
"CN(CC1=CC(=CS1)Br)C2=NC(=CS2)C(=O)OC",
"CC1=NSC(=C1C(=O... | [
0.1145990714430809,
0.1134386882185936,
0.11316662281751633,
0.11144755780696869,
0.10823628306388855,
0.10767221450805664,
0.10680234432220459,
0.10669547319412231,
0.10388835519552231,
0.10336413979530334,
0.1033049002289772,
0.1030181273818016,
0.10277862101793289,
0.1023145541548729,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,086 | test | Cc1cc(S(=O)(=O)Nc2nccs2)c(C)cc1Br | [M+H]+ | null | null | 346.95181 | 20 | null | null | 199 | 453 | 0.058098 | C1CSC(=O)C1NC(=O)CSC2=C(C=CC=N2)Br | 0.110999 | [
"C1CSC(=O)C1NC(=O)CSC2=C(C=CC=N2)Br",
"CC1=C(CNC(=S)N1)C(=O)OCC2=CC=C(S2)Br",
"CC1=C(C(NC(=S)N1)C2=CC=C(S2)Br)C(=O)OC",
"CS(=O)(=O)CCN1C(=S)C2=C(C=C(C=C2)Br)C=N1",
"CC1=CC=C(S1)C(=O)NNC(=O)C2C(C=CS2)Br",
"COCC1=C(SC=N1)C(=O)NCC2=CC=C(S2)Br",
"CC1=NC=C(S1)S(=O)(=O)NCC2=CC=CC=C2Br",
"C1CSCC1(C#N)NS(=O)(... | [
0.1109994426369667,
0.1036859080195427,
0.09850709140300751,
0.09680133312940598,
0.09657412767410278,
0.0951547920703888,
0.09157846868038177,
0.09101593494415283,
0.09050312638282776,
0.09029390662908554,
0.09001298993825912,
0.08999253064393997,
0.08860282599925995,
0.08827832341194153,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,087 | test | CCSc1nc(=O)c(-c2c(N)ccc(Br)c2)n[nH]1 | [M-H]- | null | null | 324.97642 | 20 | null | null | 5 | 558 | 0.072779 | C1=CC(=C(C=C1Br)S)C(=O)NCCN2C=CN=N2 | 0.078371 | [
"C1=CC(=C(C=C1Br)S)C(=O)NCCN2C=CN=N2",
"C1CC1C2=NC(=NN2)C(=O)NCC3=CC=C(S3)Br",
"CC1=C(N=C(N=C1C)SC2=C(C(=O)NC=N2)Br)C",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CN=CS2)Br",
"CCSc1nc(=O)c(-c2c(N)ccc(Br)c2)n[nH]1",
"C1=CC(=CC=C1CC2C(=O)N=C(S2)N=C(N)N)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CSC=N2)Br",
"CCNC(=S)N=NC1=C(NC2=C1... | [
0.07837138324975967,
0.07606837898492813,
0.07428666949272156,
0.07289917767047882,
0.07277866452932358,
0.07271371781826019,
0.07221941649913788,
0.06958724558353424,
0.0692952573299408,
0.06922975927591324,
0.06627990305423737,
0.06527814269065857,
0.06500169634819031,
0.0648137331008911... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,088 | test | CCSc1nc(=O)c(-c2c(N)ccc(Br)c2)n[nH]1 | [M-H]- | null | null | 324.97642 | 20 | null | null | 1 | 558 | 0.078786 | CCSc1nc(=O)c(-c2c(N)ccc(Br)c2)n[nH]1 | 0.078786 | [
"CCSc1nc(=O)c(-c2c(N)ccc(Br)c2)n[nH]1",
"C1CC1C2=NC(=NN2)C(=O)NCC3=CC=C(S3)Br",
"C1=CC(=C(C=C1Br)S)C(=O)NCCN2C=CN=N2",
"CC1=C(N=C(N=C1C)SC2=C(C(=O)NC=N2)Br)C",
"C1=CC(=CC=C1CC2C(=O)N=C(S2)N=C(N)N)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CN=CS2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CSC=N2)Br",
"CCNC(=S)N=NC1=C(NC2=C1... | [
0.0787855014204979,
0.07534902542829514,
0.0731867253780365,
0.07301025092601776,
0.07198291271924973,
0.06840556859970093,
0.0678962767124176,
0.06678552180528641,
0.06458639353513718,
0.06445708870887756,
0.0629652589559555,
0.06077485904097557,
0.06075169891119003,
0.06072284281253815,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,089 | test | CCSc1nc(=O)c(-c2c(N)ccc(Br)c2)n[nH]1 | [M-H]- | null | null | 324.97642 | 60 | null | null | 3 | 558 | 0.077961 | C1=CC(=C(C=C1Br)S)C(=O)NCCN2C=CN=N2 | 0.080977 | [
"C1=CC(=C(C=C1Br)S)C(=O)NCCN2C=CN=N2",
"CC1=C(N=C(N=C1C)SC2=C(C(=O)NC=N2)Br)C",
"CCSc1nc(=O)c(-c2c(N)ccc(Br)c2)n[nH]1",
"C1CC1C2=NC(=NN2)C(=O)NCC3=CC=C(S3)Br",
"C1=CC(=CC=C1CC2C(=O)N=C(S2)N=C(N)N)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CN=CS2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CSC=N2)Br",
"C1=CC(=C(C=C1NCCC2=NC=... | [
0.08097727596759796,
0.07918374240398407,
0.07796095311641693,
0.07786911725997925,
0.0757773369550705,
0.07530070841312408,
0.07487168163061142,
0.0717308297753334,
0.0713963657617569,
0.07126203179359436,
0.06808656454086304,
0.06776971369981766,
0.0676853135228157,
0.06702375411987305,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,090 | test | CCSc1nc(=O)c(-c2c(N)ccc(Br)c2)n[nH]1 | [M-H]- | null | null | 324.97642 | 30 | null | null | 1 | 558 | 0.076357 | CCSc1nc(=O)c(-c2c(N)ccc(Br)c2)n[nH]1 | 0.076357 | [
"CCSc1nc(=O)c(-c2c(N)ccc(Br)c2)n[nH]1",
"C1CC1C2=NC(=NN2)C(=O)NCC3=CC=C(S3)Br",
"C1=CC(=CC=C1CC2C(=O)N=C(S2)N=C(N)N)Br",
"CC1=C(N=C(N=C1C)SC2=C(C(=O)NC=N2)Br)C",
"C1=CC(=C(C=C1Br)S)C(=O)NCCN2C=CN=N2",
"CCNC(=S)N=NC1=C(NC2=C1C=C(C=C2)Br)O",
"C1CC1NC(=O)CN2C3=C(C=C(C=N3)Br)NC2=S",
"C=CCN1C(=O)C(=C(C=N1)... | [
0.0763571709394455,
0.07226304709911346,
0.06910188496112823,
0.06778423488140106,
0.06729114055633545,
0.06296141445636749,
0.06236393004655838,
0.062274400144815445,
0.0617075189948082,
0.05832076072692871,
0.05643943324685097,
0.056310415267944336,
0.05488119274377823,
0.054878130555152... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,091 | test | CCSc1nc(=O)c(-c2c(N)ccc(Br)c2)n[nH]1 | [M-H]- | null | null | 324.97642 | 20 | null | null | 1 | 558 | 0.08467 | CCSc1nc(=O)c(-c2c(N)ccc(Br)c2)n[nH]1 | 0.08467 | [
"CCSc1nc(=O)c(-c2c(N)ccc(Br)c2)n[nH]1",
"C1CC1C2=NC(=NN2)C(=O)NCC3=CC=C(S3)Br",
"C1=CC(=CC=C1CC2C(=O)N=C(S2)N=C(N)N)Br",
"CC1=C(N=C(N=C1C)SC2=C(C(=O)NC=N2)Br)C",
"C1=CC(=C(C=C1Br)S)C(=O)NCCN2C=CN=N2",
"C1CC1NC(=O)CN2C3=C(C=C(C=N3)Br)NC2=S",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CN=CS2)Br",
"CCNC(=S)N=NC1=C(NC2=C... | [
0.0846698135137558,
0.07474741339683533,
0.06965549290180206,
0.06962936371564865,
0.06705669313669205,
0.06413842737674713,
0.06377633661031723,
0.06337101757526398,
0.06330578029155731,
0.05971700698137283,
0.05848812311887741,
0.05682079493999481,
0.05674546957015991,
0.0557472258806228... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,092 | test | CCSc1nc(=O)c(-c2c(N)ccc(Br)c2)n[nH]1 | [M+H]+ | null | null | 326.99097 | 20 | null | null | 1 | 558 | 0.097519 | CCSc1nc(=O)c(-c2c(N)ccc(Br)c2)n[nH]1 | 0.097519 | [
"CCSc1nc(=O)c(-c2c(N)ccc(Br)c2)n[nH]1",
"CC1=C(N=C(N=C1C)SC2=C(C(=O)NC=N2)Br)C",
"C1CC1C2=NC(=NN2)C(=O)NCC3=CC=C(S3)Br",
"C1=CC(=C(C=C1Br)S)C(=O)NCCN2C=CN=N2",
"CCNC(=S)N=NC1=C(NC2=C1C=C(C=C2)Br)O",
"C1CC1NC(=O)CN2C3=C(C=C(C=N3)Br)NC2=S",
"C1=CC(=CC=C1CC2C(=O)N=C(S2)N=C(N)N)Br",
"C=CCN1C(=O)C(=C(C=N1)... | [
0.0975186750292778,
0.09747478365898132,
0.09618349373340607,
0.09305961430072784,
0.09250389039516449,
0.08984602242708206,
0.08855713158845901,
0.08684975653886795,
0.08603543043136597,
0.08501121401786804,
0.08473841845989227,
0.08453405648469925,
0.08314356207847595,
0.0802742540836334... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,093 | test | CCSc1nc(=O)c(-c2c(N)ccc(Br)c2)n[nH]1 | [M+H]+ | null | null | 326.99097 | 20 | null | null | 1 | 558 | 0.107572 | CCSc1nc(=O)c(-c2c(N)ccc(Br)c2)n[nH]1 | 0.107572 | [
"CCSc1nc(=O)c(-c2c(N)ccc(Br)c2)n[nH]1",
"CC1=C(N=C(N=C1C)SC2=C(C(=O)NC=N2)Br)C",
"C1CC1C2=NC(=NN2)C(=O)NCC3=CC=C(S3)Br",
"C1CC1NC(=O)CN2C3=C(C=C(C=N3)Br)NC2=S",
"C1=CC(=CC=C1CC2C(=O)N=C(S2)N=C(N)N)Br",
"CCNC(=S)N=NC1=C(NC2=C1C=C(C=C2)Br)O",
"C1=CC(=C(C=C1Br)S)C(=O)NCCN2C=CN=N2",
"CN1C(=C(C=N1)Br)C=C2C... | [
0.10757151246070862,
0.09896966814994812,
0.09632579237222672,
0.09457381069660187,
0.09123323857784271,
0.09020252525806427,
0.08826154470443726,
0.08794037997722626,
0.084614098072052,
0.08359811455011368,
0.08320160210132599,
0.08292895555496216,
0.08197328448295593,
0.08191964030265808... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,094 | test | CCSc1nc(=O)c(-c2c(N)ccc(Br)c2)n[nH]1 | [M+H]+ | null | null | 326.99097 | 60 | null | null | 6 | 558 | 0.111069 | CCNC(=S)N=NC1=C(NC2=C1C=C(C=C2)Br)O | 0.116289 | [
"CCNC(=S)N=NC1=C(NC2=C1C=C(C=C2)Br)O",
"C1=CC(=C(C=C1Br)S)C(=O)NCCN2C=CN=N2",
"CC1=C(N=C(N=C1C)SC2=C(C(=O)NC=N2)Br)C",
"CCN1C2=C(C=C(C=C2)Br)C(=C1O)N=NC(=S)N",
"C1CC1C2=NC(=NN2)C(=O)NCC3=CC=C(S3)Br",
"CCSc1nc(=O)c(-c2c(N)ccc(Br)c2)n[nH]1",
"C1=CC(=C(C=C1NCCC2=NC=NO2)Br)C(=S)N",
"CNC(=S)N(C)N=C1C2=C(C=... | [
0.11628882586956024,
0.11489517986774445,
0.11351461708545685,
0.1119898110628128,
0.11113731563091278,
0.11106890439987183,
0.10917463153600693,
0.10754089057445526,
0.106842540204525,
0.10496784746646881,
0.10484439134597778,
0.10429897904396057,
0.10243704915046692,
0.10135221481323242,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,095 | test | CCSc1nc(=O)c(-c2c(N)ccc(Br)c2)n[nH]1 | [M+H]+ | null | null | 326.99097 | 30 | null | null | 1 | 558 | 0.089417 | CCSc1nc(=O)c(-c2c(N)ccc(Br)c2)n[nH]1 | 0.089417 | [
"CCSc1nc(=O)c(-c2c(N)ccc(Br)c2)n[nH]1",
"C1CC1C2=NC(=NN2)C(=O)NCC3=CC=C(S3)Br",
"CC1=C(N=C(N=C1C)SC2=C(C(=O)NC=N2)Br)C",
"C1=CC(=C(C=C1Br)S)C(=O)NCCN2C=CN=N2",
"C1=CC(=CC=C1CC2C(=O)N=C(S2)N=C(N)N)Br",
"C1CC1NC(=O)CN2C3=C(C=C(C=N3)Br)NC2=S",
"CCNC(=S)N=NC1=C(NC2=C1C=C(C=C2)Br)O",
"C=CCN1C(=O)C(=C(C=N1)... | [
0.08941680192947388,
0.08700277656316757,
0.08252322673797607,
0.078839972615242,
0.07797935605049133,
0.07603408396244049,
0.07587425410747528,
0.07529016584157944,
0.07515285909175873,
0.07255086302757263,
0.07218287885189056,
0.0688183382153511,
0.06851951032876968,
0.06782036274671555,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,096 | test | CCSc1nc(=O)c(-c2c(N)ccc(Br)c2)n[nH]1 | [M+H]+ | null | null | 326.99097 | 20 | null | null | 1 | 558 | 0.095246 | CCSc1nc(=O)c(-c2c(N)ccc(Br)c2)n[nH]1 | 0.095246 | [
"CCSc1nc(=O)c(-c2c(N)ccc(Br)c2)n[nH]1",
"C1CC1C2=NC(=NN2)C(=O)NCC3=CC=C(S3)Br",
"CC1=C(N=C(N=C1C)SC2=C(C(=O)NC=N2)Br)C",
"C1=CC(=CC=C1CC2C(=O)N=C(S2)N=C(N)N)Br",
"C1CC1NC(=O)CN2C3=C(C=C(C=N3)Br)NC2=S",
"CN1C(=C(C=N1)Br)C=C2C(=O)N(C(=S)N2)C3CC3",
"C1CC1NC(=O)CSC2=NC3=C(N2)C=C(C=N3)Br",
"C1=CC(=C(C=C1Br... | [
0.09524589031934738,
0.08120888471603394,
0.07718630135059357,
0.07713878154754639,
0.0749920904636383,
0.0701068788766861,
0.06604558974504471,
0.06408584117889404,
0.06401458382606506,
0.06363916397094727,
0.06344850361347198,
0.06335848569869995,
0.06316913664340973,
0.062187559902668,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,097 | test | Cn1ccnc1SCC(=O)Nc1ncc(Br)cc1 | [M+H]+ | null | null | 326.99097 | 20 | null | null | 1 | 558 | 0.116554 | Cn1ccnc1SCC(=O)Nc1ncc(Br)cc1 | 0.116554 | [
"Cn1ccnc1SCC(=O)Nc1ncc(Br)cc1",
"C1CC1C2=NC(=NN2)C(=O)NCC3=CC=C(S3)Br",
"C1=CC(=C(C=C1Br)S)C(=O)NCCN2C=CN=N2",
"CC1=C(N=C(N=C1C)SC2=C(C(=O)NC=N2)Br)C",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CN=CS2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CSC=N2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=NC=CS2)Br",
"C1=CC(=C(C=C1NCCC2=NC=NO2)Br)C(=... | [
0.11655372381210327,
0.09814660996198654,
0.09530110657215118,
0.09337610751390457,
0.09311066567897797,
0.09259814023971558,
0.0913061797618866,
0.08977250754833221,
0.08790897578001022,
0.0855548083782196,
0.08490050584077835,
0.08468061685562134,
0.08456111699342728,
0.08443590998649597... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,098 | test | Cn1ccnc1SCC(=O)Nc1ncc(Br)cc1 | [M+H]+ | null | null | 326.99097 | 20 | null | null | 1 | 558 | 0.113949 | Cn1ccnc1SCC(=O)Nc1ncc(Br)cc1 | 0.113949 | [
"Cn1ccnc1SCC(=O)Nc1ncc(Br)cc1",
"C1CC1C2=NC(=NN2)C(=O)NCC3=CC=C(S3)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CN=CS2)Br",
"C1=CC(=C(C=C1Br)S)C(=O)NCCN2C=CN=N2",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CSC=N2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=NC=CS2)Br",
"CN1C(=NNC1=S)CNC(=O)C2=CC=CC=C2Br",
"CC1=C(N=C(N=C1C)SC2=C(C(=O)NC=N2)Br)... | [
0.11394889652729034,
0.09335433691740036,
0.0882938951253891,
0.0879797488451004,
0.08701370656490326,
0.08682316541671753,
0.08512064069509506,
0.08400781452655792,
0.08229245245456696,
0.08212835341691971,
0.08184990286827087,
0.08129682391881943,
0.08077779412269592,
0.08032532781362534... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,099 | test | Cn1ccnc1SCC(=O)Nc1ncc(Br)cc1 | [M+H]+ | null | null | 326.99097 | 60 | null | null | 1 | 558 | 0.112625 | Cn1ccnc1SCC(=O)Nc1ncc(Br)cc1 | 0.112625 | [
"Cn1ccnc1SCC(=O)Nc1ncc(Br)cc1",
"CN1C(=NNC1=S)CNC(=O)C2=CC=CC=C2Br",
"C1CC1C2=NC(=NN2)C(=O)NCC3=CC=C(S3)Br",
"C1=CC=C2C(=C1)C(=C(N2CCBr)N=NC(=S)N)O",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CN=CS2)Br",
"C1=CC(=CC=C1NC(=O)CCBr)SC2=NC=NN2",
"C=CCN1C(=O)C(=C(C=N1)NCC2=NC=CS2)Br",
"CN1C(=NNC1=S)CNC(=O)C2=CC=C(C=C2)Br"... | [
0.11262509971857071,
0.09261452406644821,
0.0917564183473587,
0.09158341586589813,
0.09058716893196106,
0.09049958735704422,
0.09019775688648224,
0.0890457034111023,
0.0888376384973526,
0.08880861103534698,
0.08696108311414719,
0.08571439981460571,
0.0852801501750946,
0.0850769430398941,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,100 | test | Cn1ccnc1SCC(=O)Nc1ncc(Br)cc1 | [M+H]+ | null | null | 326.99097 | 30 | null | null | 1 | 558 | 0.115442 | Cn1ccnc1SCC(=O)Nc1ncc(Br)cc1 | 0.115442 | [
"Cn1ccnc1SCC(=O)Nc1ncc(Br)cc1",
"C1CC1C2=NC(=NN2)C(=O)NCC3=CC=C(S3)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CN=CS2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=NC=CS2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CSC=N2)Br",
"C1=CC(=C(C=C1Br)S)C(=O)NCCN2C=CN=N2",
"CN1C(=NNC1=S)CNC(=O)C2=CC=CC=C2Br",
"CC1=CC(=C(C=C1)NC(=O)CSC2=NC=NN2)Br"... | [
0.11544186621904373,
0.08827795088291168,
0.08143127709627151,
0.07976813614368439,
0.07973626255989075,
0.07962241023778915,
0.0793929249048233,
0.07713358104228973,
0.07608328759670258,
0.07506556063890457,
0.07430806010961533,
0.07424981892108917,
0.07405160367488861,
0.0737969130277633... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,101 | test | Cn1ccnc1SCC(=O)Nc1ncc(Br)cc1 | [M+H]+ | null | null | 326.99097 | 20 | null | null | 1 | 558 | 0.11331 | Cn1ccnc1SCC(=O)Nc1ncc(Br)cc1 | 0.11331 | [
"Cn1ccnc1SCC(=O)Nc1ncc(Br)cc1",
"C1CC1C2=NC(=NN2)C(=O)NCC3=CC=C(S3)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CN=CS2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=NC=CS2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CSC=N2)Br",
"CN1C(=NNC1=S)CNC(=O)C2=CC=CC=C2Br",
"C1=CC(=C(C=C1Br)S)C(=O)NCCN2C=CN=N2",
"CC1=CC(=C(C=C1)NC(=O)CSC2=NC=NN2)Br"... | [
0.11331017315387726,
0.08605574071407318,
0.07893475890159607,
0.07730492949485779,
0.07708039879798889,
0.07652952522039413,
0.07623371481895447,
0.07460620254278183,
0.07387177646160126,
0.07238993793725967,
0.07200738787651062,
0.0715915858745575,
0.07151845097541809,
0.0714641064405441... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,102 | test | Cc1c(Br)c(C(=O)N/N=C/c2cscc2)nn1C | [M+H]+ | null | null | 326.99097 | 20 | null | null | 1 | 558 | 0.088496 | Cc1c(Br)c(C(=O)N/N=C/c2cscc2)nn1C | 0.088496 | [
"Cc1c(Br)c(C(=O)N/N=C/c2cscc2)nn1C",
"CC1=C(N=C(N=C1C)SC2=C(C(=O)NC=N2)Br)C",
"C1=CC(=C(C=C1Br)S)C(=O)NCCN2C=CN=N2",
"C1CC1C2=NC(=NN2)C(=O)NCC3=CC=C(S3)Br",
"CCNC(=S)N=NC1=C(NC2=C1C=C(C=C2)Br)O",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CSC=N2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CN=CS2)Br",
"C1=CC(=CC=C1CC2C(=O)N=C(S2)... | [
0.08849580585956573,
0.08581508696079254,
0.08482684940099716,
0.08432909846305847,
0.08145895600318909,
0.07902446389198303,
0.07862408459186554,
0.07781746983528137,
0.07597845792770386,
0.07556893676519394,
0.07513703405857086,
0.07484493404626846,
0.07290680706501007,
0.071535088121891... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,103 | test | Cc1c(Br)c(C(=O)N/N=C/c2cscc2)nn1C | [M+H]+ | null | null | 326.99097 | 20 | null | null | 2 | 558 | 0.082243 | C1CC1C2=NC(=NN2)C(=O)NCC3=CC=C(S3)Br | 0.083272 | [
"C1CC1C2=NC(=NN2)C(=O)NCC3=CC=C(S3)Br",
"Cc1c(Br)c(C(=O)N/N=C/c2cscc2)nn1C",
"CC1=C(N=C(N=C1C)SC2=C(C(=O)NC=N2)Br)C",
"C1=CC(=C(C=C1Br)S)C(=O)NCCN2C=CN=N2",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CN=CS2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CSC=N2)Br",
"C1=CC(=CC=C1CC2C(=O)N=C(S2)N=C(N)N)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2... | [
0.08327236771583557,
0.08224332332611084,
0.07930853962898254,
0.07915623486042023,
0.0762181431055069,
0.07573728263378143,
0.07473991066217422,
0.07288624346256256,
0.07152848690748215,
0.06950367242097855,
0.06854632496833801,
0.06809663027524948,
0.06770146638154984,
0.0674835145473480... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,104 | test | Cc1c(Br)c(C(=O)N/N=C/c2cscc2)nn1C | [M+H]+ | null | null | 326.99097 | 60 | null | null | 1 | 558 | 0.086077 | Cc1c(Br)c(C(=O)N/N=C/c2cscc2)nn1C | 0.086077 | [
"Cc1c(Br)c(C(=O)N/N=C/c2cscc2)nn1C",
"C1CC1C2=NC(=NN2)C(=O)NCC3=CC=C(S3)Br",
"C1=CC(=C(C=C1Br)S)C(=O)NCCN2C=CN=N2",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CN=CS2)Br",
"CC1=C(N=C(N=C1C)SC2=C(C(=O)NC=N2)Br)C",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CSC=N2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=NC=CS2)Br",
"C1=CC(=CC=C1CC2C(=O)N=C(S2)... | [
0.08607693016529083,
0.08210690319538116,
0.07872352749109268,
0.07618582248687744,
0.0756726861000061,
0.07547350227832794,
0.07343311607837677,
0.07111124694347382,
0.07102228701114655,
0.07040245085954666,
0.06908690929412842,
0.0685979425907135,
0.06810089200735092,
0.06798611581325531... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,105 | test | Cc1c(Br)c(C(=O)N/N=C/c2cscc2)nn1C | [M+H]+ | null | null | 326.99097 | 30 | null | null | 1 | 558 | 0.085107 | Cc1c(Br)c(C(=O)N/N=C/c2cscc2)nn1C | 0.085107 | [
"Cc1c(Br)c(C(=O)N/N=C/c2cscc2)nn1C",
"C1CC1C2=NC(=NN2)C(=O)NCC3=CC=C(S3)Br",
"C1=CC(=C(C=C1Br)S)C(=O)NCCN2C=CN=N2",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CN=CS2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CSC=N2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=NC=CS2)Br",
"CC1=C(N=C(N=C1C)SC2=C(C(=O)NC=N2)Br)C",
"CN1C(=NNC1=S)CNC(=O)C2=CC=C... | [
0.08510681986808777,
0.08148987591266632,
0.07786007225513458,
0.07701843976974487,
0.07574602961540222,
0.07409296929836273,
0.07398896664381027,
0.0731823593378067,
0.07188080251216888,
0.07181525230407715,
0.07019107788801193,
0.07012069970369339,
0.06994926929473877,
0.0695806294679641... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,106 | test | Cc1c(Br)c(C(=O)N/N=C/c2cscc2)nn1C | [M+H]+ | null | null | 326.99097 | 20 | null | null | 3 | 558 | 0.074886 | C1CC1C2=NC(=NN2)C(=O)NCC3=CC=C(S3)Br | 0.080189 | [
"C1CC1C2=NC(=NN2)C(=O)NCC3=CC=C(S3)Br",
"CC1=C(N=C(N=C1C)SC2=C(C(=O)NC=N2)Br)C",
"Cc1c(Br)c(C(=O)N/N=C/c2cscc2)nn1C",
"C1=CC(=C(C=C1Br)S)C(=O)NCCN2C=CN=N2",
"C1=CC(=CC=C1CC2C(=O)N=C(S2)N=C(N)N)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CN=CS2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CSC=N2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2... | [
0.08018869161605835,
0.07581712305545807,
0.0748857706785202,
0.07411109656095505,
0.07258947193622589,
0.07238668948411942,
0.07157382369041443,
0.06862033158540726,
0.06503118574619293,
0.0649838000535965,
0.06437639147043228,
0.06427716463804245,
0.06408083438873291,
0.06369666010141373... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,107 | test | CCSc1nc(=O)c(-c2cc(Br)ccc2N)n[nH]1 | [M-H]- | null | null | 324.97642 | 20 | null | null | 10 | 558 | 0.066554 | C1=CC(=C(C=C1Br)S)C(=O)NCCN2C=CN=N2 | 0.078163 | [
"C1=CC(=C(C=C1Br)S)C(=O)NCCN2C=CN=N2",
"C1CC1C2=NC(=NN2)C(=O)NCC3=CC=C(S3)Br",
"CC1=C(N=C(N=C1C)SC2=C(C(=O)NC=N2)Br)C",
"C1=CC(=CC=C1CC2C(=O)N=C(S2)N=C(N)N)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CN=CS2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CSC=N2)Br",
"CCNC(=S)N=NC1=C(NC2=C1C=C(C=C2)Br)O",
"C1=CC(=C(C=C1NCCC2=NC=N... | [
0.07816290110349655,
0.07561854273080826,
0.07502347975969315,
0.07322351634502411,
0.07224317640066147,
0.07166033238172531,
0.07021491229534149,
0.06906939297914505,
0.06845380365848541,
0.06655412167310715,
0.06476143002510071,
0.06471288949251175,
0.06445767730474472,
0.064285613596439... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,108 | test | CCSc1nc(=O)c(-c2cc(Br)ccc2N)n[nH]1 | [M-H]- | null | null | 324.97642 | 20 | null | null | 1 | 558 | 0.077394 | CCSc1nc(=O)c(-c2cc(Br)ccc2N)n[nH]1 | 0.077394 | [
"CCSc1nc(=O)c(-c2cc(Br)ccc2N)n[nH]1",
"C1CC1C2=NC(=NN2)C(=O)NCC3=CC=C(S3)Br",
"CC1=C(N=C(N=C1C)SC2=C(C(=O)NC=N2)Br)C",
"C1=CC(=CC=C1CC2C(=O)N=C(S2)N=C(N)N)Br",
"C1=CC(=C(C=C1Br)S)C(=O)NCCN2C=CN=N2",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CN=CS2)Br",
"CCNC(=S)N=NC1=C(NC2=C1C=C(C=C2)Br)O",
"C=CCN1C(=O)C(=C(C=N1)NCC... | [
0.07739361375570297,
0.07605931907892227,
0.07546606659889221,
0.07373776286840439,
0.07294552773237228,
0.06801648437976837,
0.06792701035737991,
0.0677734762430191,
0.06758931279182434,
0.06379929184913635,
0.06252987682819366,
0.06209060177206993,
0.06166573613882065,
0.0604082867503166... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,109 | test | CCSc1nc(=O)c(-c2cc(Br)ccc2N)n[nH]1 | [M-H]- | null | null | 324.97642 | 45 | null | null | 5 | 558 | 0.070597 | CC1=C(N=C(N=C1C)SC2=C(C(=O)NC=N2)Br)C | 0.073602 | [
"CC1=C(N=C(N=C1C)SC2=C(C(=O)NC=N2)Br)C",
"C1=CC(=CC=C1CC2C(=O)N=C(S2)N=C(N)N)Br",
"C1CC1C2=NC(=NN2)C(=O)NCC3=CC=C(S3)Br",
"C1=CC(=C(C=C1Br)S)C(=O)NCCN2C=CN=N2",
"CCSc1nc(=O)c(-c2cc(Br)ccc2N)n[nH]1",
"CCNC(=S)N=NC1=C(NC2=C1C=C(C=C2)Br)O",
"C1CC1NC(=O)CN2C3=C(C=C(C=N3)Br)NC2=S",
"C=CCN1C(=O)C(=C(C=N1)NC... | [
0.07360156625509262,
0.07339312136173248,
0.07311668992042542,
0.07195646315813065,
0.07059653848409653,
0.06757742911577225,
0.06686337292194366,
0.06498555839061737,
0.0647720992565155,
0.06175199896097183,
0.06075785309076309,
0.05912090837955475,
0.05908545106649399,
0.0588847771286964... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,110 | test | CCSc1nc(=O)c(-c2cc(Br)ccc2N)n[nH]1 | [M-H]- | null | null | 324.97642 | 60 | null | null | 7 | 558 | 0.071783 | C1=CC(=C(C=C1Br)S)C(=O)NCCN2C=CN=N2 | 0.079069 | [
"C1=CC(=C(C=C1Br)S)C(=O)NCCN2C=CN=N2",
"CC1=C(N=C(N=C1C)SC2=C(C(=O)NC=N2)Br)C",
"C1CC1C2=NC(=NN2)C(=O)NCC3=CC=C(S3)Br",
"C1=CC(=CC=C1CC2C(=O)N=C(S2)N=C(N)N)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CN=CS2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CSC=N2)Br",
"CCSc1nc(=O)c(-c2cc(Br)ccc2N)n[nH]1",
"CCNC(=S)N=NC1=C(NC2=C1C=... | [
0.0790693387389183,
0.0786065086722374,
0.07684767246246338,
0.07611928135156631,
0.0725989043712616,
0.07229456305503845,
0.07178322970867157,
0.07108093798160553,
0.06961296498775482,
0.06852799654006958,
0.06813743710517883,
0.06599099934101105,
0.06580431759357452,
0.06541053205728531,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,111 | test | CCSc1nc(=O)c(-c2cc(Br)ccc2N)n[nH]1 | [M-H]- | null | null | 324.97642 | 20 | null | null | 1 | 558 | 0.084656 | CCSc1nc(=O)c(-c2cc(Br)ccc2N)n[nH]1 | 0.084656 | [
"CCSc1nc(=O)c(-c2cc(Br)ccc2N)n[nH]1",
"C1CC1C2=NC(=NN2)C(=O)NCC3=CC=C(S3)Br",
"CC1=C(N=C(N=C1C)SC2=C(C(=O)NC=N2)Br)C",
"C1=CC(=CC=C1CC2C(=O)N=C(S2)N=C(N)N)Br",
"C1=CC(=C(C=C1Br)S)C(=O)NCCN2C=CN=N2",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CN=CS2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CSC=N2)Br",
"C1CC1NC(=O)CN2C3=C(C=C(C... | [
0.08465583622455597,
0.07633346319198608,
0.06899590790271759,
0.06811255216598511,
0.06592653691768646,
0.06521697342395782,
0.06454908847808838,
0.06249292194843292,
0.06124257668852806,
0.06091127544641495,
0.05980012193322182,
0.05740126222372055,
0.05695018917322159,
0.056765429675579... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,112 | test | C/C(=N\NC(=O)c1cc(C)[nH]n1)c1ccc(Br)s1 | [M-H]- | null | null | 324.97642 | 20 | null | null | 59 | 558 | 0.077699 | CC1=C(N=C(N=C1C)SC2=C(C(=O)NC=N2)Br)C | 0.106575 | [
"CC1=C(N=C(N=C1C)SC2=C(C(=O)NC=N2)Br)C",
"C1CC1C2=NC(=NN2)C(=O)NCC3=CC=C(S3)Br",
"C1=CC(=C(C=C1Br)S)C(=O)NCCN2C=CN=N2",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CSC=N2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CN=CS2)Br",
"CCNC(=S)N=NC1=C(NC2=C1C=C(C=C2)Br)O",
"C=CCN1C(=O)C(=C(C=N1)NCC2=NC=CS2)Br",
"CN1C(=C(C=N1)Br)C=C2C(=O)... | [
0.10657535493373871,
0.10275683552026749,
0.10056960582733154,
0.09791038930416107,
0.0973336398601532,
0.09619908034801483,
0.09487472474575043,
0.09414348006248474,
0.093246228992939,
0.09310656785964966,
0.09126171469688416,
0.09053587913513184,
0.09024790674448013,
0.08787176012992859,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,113 | test | C/C(=N\NC(=O)c1cc(C)[nH]n1)c1ccc(Br)s1 | [M-H]- | null | null | 324.97642 | 20 | null | null | 14 | 558 | 0.084927 | C1=CC(=C(C=C1Br)S)C(=O)NCCN2C=CN=N2 | 0.097834 | [
"C1=CC(=C(C=C1Br)S)C(=O)NCCN2C=CN=N2",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CN=CS2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CSC=N2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=NC=CS2)Br",
"C1=CC(=C(C=C1NCCC2=NC=NO2)Br)C(=S)N",
"C1CC1C2=NC(=NN2)C(=O)NCC3=CC=C(S3)Br",
"CN1C(=NNC1=S)CNC(=O)C2=CC=CC=C2Br",
"CC1=C(N=C(N=C1C)SC2=C(C(=O)NC... | [
0.09783358871936798,
0.09438146650791168,
0.09350530803203583,
0.09247834980487823,
0.0914701521396637,
0.09027151018381119,
0.09021167457103729,
0.08838146924972534,
0.08648870885372162,
0.08606886863708496,
0.08579389750957489,
0.08526454865932465,
0.08493347465991974,
0.0849267244338989... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,114 | test | C/C(=N\NC(=O)c1cc(C)[nH]n1)c1ccc(Br)s1 | [M-H]- | null | null | 324.97642 | 60 | null | null | 11 | 558 | 0.112231 | CN1C(=NNC1=S)CNC(=O)C2=CC=CC=C2Br | 0.123529 | [
"CN1C(=NNC1=S)CNC(=O)C2=CC=CC=C2Br",
"CN1C(=NNC1=S)CNC(=O)C2=CC=C(C=C2)Br",
"C1=CC(=C(C=C1NCCC2=NC=NO2)Br)C(=S)N",
"CC(=NSCC#N)NC(=O)C1=C(C(=CC=C1)Br)N",
"C1=CC(=CC=C1SCC(=O)NCC2=NC=NN2)Br",
"C1=CC(=C(C=C1Br)S)C(=O)NCCN2C=CN=N2",
"CC1=CC(=C(C=C1)NC(=O)CSC2=NC=NN2)Br",
"CC1=NC(=NN1)NC(=O)CSC2=CC=C(C=C2... | [
0.12352903932332993,
0.11740323901176453,
0.116535484790802,
0.11622563749551773,
0.11617626994848251,
0.11497749388217926,
0.11474962532520294,
0.11382251232862473,
0.11320319771766663,
0.1128319501876831,
0.11223136633634567,
0.1114928349852562,
0.1096615195274353,
0.10964254289865494,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,115 | test | C/C(=N\NC(=O)c1cc(C)[nH]n1)c1ccc(Br)s1 | [M-H]- | null | null | 324.97642 | 30 | null | null | 12 | 558 | 0.082566 | C1=CC(=C(C=C1Br)S)C(=O)NCCN2C=CN=N2 | 0.091624 | [
"C1=CC(=C(C=C1Br)S)C(=O)NCCN2C=CN=N2",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CN=CS2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=NC=CS2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CSC=N2)Br",
"C1CC1C2=NC(=NN2)C(=O)NCC3=CC=C(S3)Br",
"CN1C(=NNC1=S)CNC(=O)C2=CC=CC=C2Br",
"C1=CC(=C(C=C1NCCC2=NC=NO2)Br)C(=S)N",
"CN1C(=NNC1=S)CNC(=O)C2=CC=C(C... | [
0.09162379801273346,
0.09118413925170898,
0.08989066630601883,
0.0897446796298027,
0.08963599801063538,
0.0878751128911972,
0.08413601666688919,
0.08370263874530792,
0.08364160358905792,
0.08360078185796738,
0.08334723114967346,
0.08256623148918152,
0.08233150839805603,
0.08134256303310394... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,116 | test | C/C(=N\NC(=O)c1cc(C)[nH]n1)c1ccc(Br)s1 | [M-H]- | null | null | 324.97642 | 20 | null | null | 55 | 558 | 0.054144 | C1CC1C2=NC(=NN2)C(=O)NCC3=CC=C(S3)Br | 0.083663 | [
"C1CC1C2=NC(=NN2)C(=O)NCC3=CC=C(S3)Br",
"CC1=C(N=C(N=C1C)SC2=C(C(=O)NC=N2)Br)C",
"C1CC1NC(=O)CN2C3=C(C=C(C=N3)Br)NC2=S",
"CCNC(=S)N=NC1=C(NC2=C1C=C(C=C2)Br)O",
"C1=CC(=CC=C1CC2C(=O)N=C(S2)N=C(N)N)Br",
"C1=CC(=C(C=C1Br)S)C(=O)NCCN2C=CN=N2",
"CN1C(=C(C=N1)Br)C=C2C(=O)N(C(=S)N2)C3CC3",
"C=CCN1C(=O)C(=C(C... | [
0.08366288244724274,
0.08141675591468811,
0.07932721078395844,
0.07741566002368927,
0.07729293406009674,
0.0752333551645279,
0.07417082041501999,
0.06973683834075928,
0.06972609460353851,
0.06865239143371582,
0.06662734597921371,
0.06652230769395828,
0.06618105620145798,
0.0651337206363678... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,117 | test | C/C(=N\NC(=O)c1cc(C)[nH]n1)c1ccc(Br)s1 | [M-H]- | null | null | 324.97642 | 20 | null | null | 54 | 558 | 0.054567 | C1CC1C2=NC(=NN2)C(=O)NCC3=CC=C(S3)Br | 0.083846 | [
"C1CC1C2=NC(=NN2)C(=O)NCC3=CC=C(S3)Br",
"CC1=C(N=C(N=C1C)SC2=C(C(=O)NC=N2)Br)C",
"C1CC1NC(=O)CN2C3=C(C=C(C=N3)Br)NC2=S",
"CCNC(=S)N=NC1=C(NC2=C1C=C(C=C2)Br)O",
"C1=CC(=CC=C1CC2C(=O)N=C(S2)N=C(N)N)Br",
"C1=CC(=C(C=C1Br)S)C(=O)NCCN2C=CN=N2",
"CN1C(=C(C=N1)Br)C=C2C(=O)N(C(=S)N2)C3CC3",
"C=CCN1C(=O)C(=C(C... | [
0.08384634554386139,
0.08172693848609924,
0.07946509122848511,
0.0777377337217331,
0.0775267481803894,
0.07569311559200287,
0.0742933601140976,
0.07014115154743195,
0.07013656198978424,
0.06898628175258636,
0.06703195720911026,
0.06670251488685608,
0.0662398710846901,
0.06541058421134949,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,118 | test | C/C(=N\NC(=O)c1cc(C)[nH]n1)c1ccc(Br)s1 | [M-H]- | null | null | 324.97642 | 30 | null | null | 12 | 558 | 0.082715 | C1=CC(=C(C=C1Br)S)C(=O)NCCN2C=CN=N2 | 0.091786 | [
"C1=CC(=C(C=C1Br)S)C(=O)NCCN2C=CN=N2",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CN=CS2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=NC=CS2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CSC=N2)Br",
"C1CC1C2=NC(=NN2)C(=O)NCC3=CC=C(S3)Br",
"CN1C(=NNC1=S)CNC(=O)C2=CC=CC=C2Br",
"C1=CC(=C(C=C1NCCC2=NC=NO2)Br)C(=S)N",
"CN1C(=NNC1=S)CNC(=O)C2=CC=C(C... | [
0.09178571403026581,
0.09133002907037735,
0.09004352986812592,
0.0898929163813591,
0.08966197818517685,
0.08806576579809189,
0.08432850986719131,
0.08388656377792358,
0.08380086719989777,
0.08375771343708038,
0.08352480828762054,
0.08271518349647522,
0.0824015885591507,
0.08149027079343796... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,119 | test | C/C(=N\NC(=O)c1cc(C)[nH]n1)c1ccc(Br)s1 | [M-H]- | null | null | 324.97642 | 60 | null | null | 11 | 558 | 0.113233 | CN1C(=NNC1=S)CNC(=O)C2=CC=CC=C2Br | 0.124875 | [
"CN1C(=NNC1=S)CNC(=O)C2=CC=CC=C2Br",
"C1=CC(=C(C=C1NCCC2=NC=NO2)Br)C(=S)N",
"CN1C(=NNC1=S)CNC(=O)C2=CC=C(C=C2)Br",
"CC(=NSCC#N)NC(=O)C1=C(C(=CC=C1)Br)N",
"C1=CC(=CC=C1SCC(=O)NCC2=NC=NN2)Br",
"C1=CC(=C(C=C1Br)S)C(=O)NCCN2C=CN=N2",
"CC1=CC(=C(C=C1)NC(=O)CSC2=NC=NN2)Br",
"CC1=NC(=NN1)NC(=O)CSC2=CC=C(C=C2... | [
0.12487457692623138,
0.1188078299164772,
0.11878137290477753,
0.11844339966773987,
0.11754725873470306,
0.1169479489326477,
0.11585332453250885,
0.11490820348262787,
0.1145314872264862,
0.11411488801240921,
0.1132325604557991,
0.1129419207572937,
0.11136013269424438,
0.1110888123512268,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,120 | test | Cc1c(Br)c(C(=O)N/N=C/c2ccsc2)nn1C | [M+H]+ | null | null | 326.99097 | 30 | null | null | 1 | 558 | 0.089259 | Cc1c(Br)c(C(=O)N/N=C/c2ccsc2)nn1C | 0.089259 | [
"Cc1c(Br)c(C(=O)N/N=C/c2ccsc2)nn1C",
"C1CC1C2=NC(=NN2)C(=O)NCC3=CC=C(S3)Br",
"CC1=C(N=C(N=C1C)SC2=C(C(=O)NC=N2)Br)C",
"C1=CC(=C(C=C1Br)S)C(=O)NCCN2C=CN=N2",
"CCNC(=S)N=NC1=C(NC2=C1C=C(C=C2)Br)O",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CSC=N2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CN=CS2)Br",
"C1=CC(=CC=C1CC2C(=O)N=C(S2)... | [
0.08925910294055939,
0.08086651563644409,
0.07910816371440887,
0.07853162288665771,
0.07505396753549576,
0.07366988062858582,
0.07363443076610565,
0.07326225191354752,
0.07061073929071426,
0.07059371471405029,
0.06801388412714005,
0.06756636500358582,
0.06623052805662155,
0.065592437982559... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,121 | test | Cc1c(Br)c(C(=O)N/N=C/c2ccsc2)nn1C | [M+H]+ | null | null | 326.99097 | 30 | null | null | 1 | 558 | 0.086337 | Cc1c(Br)c(C(=O)N/N=C/c2ccsc2)nn1C | 0.086337 | [
"Cc1c(Br)c(C(=O)N/N=C/c2ccsc2)nn1C",
"C1CC1C2=NC(=NN2)C(=O)NCC3=CC=C(S3)Br",
"C1=CC(=C(C=C1Br)S)C(=O)NCCN2C=CN=N2",
"CC1=C(N=C(N=C1C)SC2=C(C(=O)NC=N2)Br)C",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CN=CS2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CSC=N2)Br",
"C1=CC(=CC=C1CC2C(=O)N=C(S2)N=C(N)N)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2... | [
0.08633715659379959,
0.08135208487510681,
0.07641731202602386,
0.07592025399208069,
0.07417420297861099,
0.07343532890081406,
0.07202339172363281,
0.07090768218040466,
0.06809669733047485,
0.06669645756483078,
0.06659799814224243,
0.06618335843086243,
0.06572847068309784,
0.065527334809303... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,122 | test | Cc1c(Br)c(C(=O)N/N=C/c2ccsc2)nn1C | [M+H]+ | null | null | 326.99097 | 20 | null | null | 1 | 558 | 0.080335 | Cc1c(Br)c(C(=O)N/N=C/c2ccsc2)nn1C | 0.080335 | [
"Cc1c(Br)c(C(=O)N/N=C/c2ccsc2)nn1C",
"C1CC1C2=NC(=NN2)C(=O)NCC3=CC=C(S3)Br",
"CC1=C(N=C(N=C1C)SC2=C(C(=O)NC=N2)Br)C",
"C1=CC(=C(C=C1Br)S)C(=O)NCCN2C=CN=N2",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CN=CS2)Br",
"C1=CC(=CC=C1CC2C(=O)N=C(S2)N=C(N)N)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CSC=N2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2... | [
0.08033476769924164,
0.07871322333812714,
0.07304613292217255,
0.07226678729057312,
0.07107672095298767,
0.0701378807425499,
0.0700731948018074,
0.06745289266109467,
0.06359253823757172,
0.06356033682823181,
0.06270082294940948,
0.06268373876810074,
0.06256646662950516,
0.06228220462799072... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,123 | test | Cc1c(Br)c(C(=O)N/N=C/c2ccsc2)nn1C | [M+H]+ | null | null | 326.99097 | 60 | null | null | 1 | 558 | 0.090215 | Cc1c(Br)c(C(=O)N/N=C/c2ccsc2)nn1C | 0.090215 | [
"Cc1c(Br)c(C(=O)N/N=C/c2ccsc2)nn1C",
"C1CC1C2=NC(=NN2)C(=O)NCC3=CC=C(S3)Br",
"C1=CC(=C(C=C1Br)S)C(=O)NCCN2C=CN=N2",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CN=CS2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CSC=N2)Br",
"CC1=C(N=C(N=C1C)SC2=C(C(=O)NC=N2)Br)C",
"C=CCN1C(=O)C(=C(C=N1)NCC2=NC=CS2)Br",
"CN1C(=NNC1=S)CNC(=O)C2=CC=C... | [
0.0902148187160492,
0.08065687119960785,
0.07697421312332153,
0.07490690052509308,
0.07393332570791245,
0.07318687438964844,
0.07217046618461609,
0.0705183744430542,
0.06926259398460388,
0.06823339313268661,
0.06773248314857483,
0.06758523732423782,
0.06735791265964508,
0.06704753637313843... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,124 | test | Cc1c(Br)c(C(=O)N/N=C/c2ccsc2)nn1C | [M+H]+ | null | null | 326.99097 | 30 | null | null | 1 | 558 | 0.089151 | Cc1c(Br)c(C(=O)N/N=C/c2ccsc2)nn1C | 0.089151 | [
"Cc1c(Br)c(C(=O)N/N=C/c2ccsc2)nn1C",
"C1CC1C2=NC(=NN2)C(=O)NCC3=CC=C(S3)Br",
"C1=CC(=C(C=C1Br)S)C(=O)NCCN2C=CN=N2",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CN=CS2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CSC=N2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=NC=CS2)Br",
"CN1C(=NNC1=S)CNC(=O)C2=CC=CC=C2Br",
"CC1=C(N=C(N=C1C)SC2=C(C(=O)NC=N... | [
0.08915107697248459,
0.07999410480260849,
0.07555165141820908,
0.07516902685165405,
0.0737546980381012,
0.07229627668857574,
0.07156731188297272,
0.07141990959644318,
0.07044462114572525,
0.07026546448469162,
0.06887751817703247,
0.06849325448274612,
0.06819764524698257,
0.0675524100661277... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,125 | test | Cn1ccnc1SCC(=O)Nc1ccc(Br)cn1 | [M+H]+ | null | null | 326.99097 | 20 | null | null | 1 | 558 | 0.112199 | Cn1ccnc1SCC(=O)Nc1ccc(Br)cn1 | 0.112199 | [
"Cn1ccnc1SCC(=O)Nc1ccc(Br)cn1",
"C1CC1C2=NC(=NN2)C(=O)NCC3=CC=C(S3)Br",
"C1=CC(=C(C=C1Br)S)C(=O)NCCN2C=CN=N2",
"CC1=C(N=C(N=C1C)SC2=C(C(=O)NC=N2)Br)C",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CN=CS2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CSC=N2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=NC=CS2)Br",
"C1=CC(=C(C=C1NCCC2=NC=NO2)Br)C(=... | [
0.11219896376132965,
0.096517413854599,
0.0918150395154953,
0.09098707139492035,
0.0904715433716774,
0.08978661894798279,
0.08845611661672592,
0.08568071573972702,
0.08404460549354553,
0.08203482627868652,
0.08160650730133057,
0.08147184550762177,
0.08134853839874268,
0.08115765452384949,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,126 | test | Cn1ccnc1SCC(=O)Nc1ccc(Br)cn1 | [M+H]+ | null | null | 326.99097 | 20 | null | null | 1 | 558 | 0.112435 | Cn1ccnc1SCC(=O)Nc1ccc(Br)cn1 | 0.112435 | [
"Cn1ccnc1SCC(=O)Nc1ccc(Br)cn1",
"C1CC1C2=NC(=NN2)C(=O)NCC3=CC=C(S3)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CN=CS2)Br",
"C1=CC(=C(C=C1Br)S)C(=O)NCCN2C=CN=N2",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CSC=N2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=NC=CS2)Br",
"CC1=C(N=C(N=C1C)SC2=C(C(=O)NC=N2)Br)C",
"CN1C(=NNC1=S)CNC(=O)C2=CC=CC=C2B... | [
0.11243533343076706,
0.09240061789751053,
0.08657562732696533,
0.08606357872486115,
0.08526833355426788,
0.08483684062957764,
0.0831570029258728,
0.08211947977542877,
0.07983510941267014,
0.07948097586631775,
0.07886938750743866,
0.0787283182144165,
0.07848310470581055,
0.07797691971063614... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,127 | test | Cn1ccnc1SCC(=O)Nc1ccc(Br)cn1 | [M+H]+ | null | null | 326.99097 | 60 | null | null | 1 | 558 | 0.118533 | Cn1ccnc1SCC(=O)Nc1ccc(Br)cn1 | 0.118533 | [
"Cn1ccnc1SCC(=O)Nc1ccc(Br)cn1",
"C1CC1C2=NC(=NN2)C(=O)NCC3=CC=C(S3)Br",
"CN1C(=NNC1=S)CNC(=O)C2=CC=CC=C2Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CN=CS2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=NC=CS2)Br",
"C1=CC=C2C(=C1)C(=C(N2CCBr)N=NC(=S)N)O",
"C1=CC(=C(C=C1Br)S)C(=O)NCCN2C=CN=N2",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CSC=N2)B... | [
0.1185334250330925,
0.0913851410150528,
0.09013502299785614,
0.08920863270759583,
0.08851387351751328,
0.08838370442390442,
0.08741679042577744,
0.08741563558578491,
0.08643950521945953,
0.08609112352132797,
0.08539071679115295,
0.08359989523887634,
0.08348153531551361,
0.08342821896076202... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,128 | test | Cn1ccnc1SCC(=O)Nc1ccc(Br)cn1 | [M+H]+ | null | null | 326.99097 | 15 | null | null | 1 | 558 | 0.108976 | Cn1ccnc1SCC(=O)Nc1ccc(Br)cn1 | 0.108976 | [
"Cn1ccnc1SCC(=O)Nc1ccc(Br)cn1",
"C1CC1C2=NC(=NN2)C(=O)NCC3=CC=C(S3)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CN=CS2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CSC=N2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=NC=CS2)Br",
"C1=CC(=C(C=C1Br)S)C(=O)NCCN2C=CN=N2",
"CN1C(=NNC1=S)CNC(=O)C2=CC=CC=C2Br",
"CC1=C(N=C(N=C1C)SC2=C(C(=O)NC=N2)Br)... | [
0.1089763194322586,
0.08605187386274338,
0.07799479365348816,
0.07626325637102127,
0.07601174712181091,
0.07538658380508423,
0.07321615517139435,
0.07254847884178162,
0.07215860486030579,
0.07177665829658508,
0.06998862326145172,
0.06983302533626556,
0.06936409324407578,
0.0693638026714325... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,129 | test | Cn1ccnc1SCC(=O)Nc1ccc(Br)cn1 | [M+H]+ | null | null | 326.99097 | 20 | null | null | 1 | 558 | 0.112979 | Cn1ccnc1SCC(=O)Nc1ccc(Br)cn1 | 0.112979 | [
"Cn1ccnc1SCC(=O)Nc1ccc(Br)cn1",
"C1CC1C2=NC(=NN2)C(=O)NCC3=CC=C(S3)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CN=CS2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=NC=CS2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CSC=N2)Br",
"C1=CC(=C(C=C1Br)S)C(=O)NCCN2C=CN=N2",
"CN1C(=NNC1=S)CNC(=O)C2=CC=CC=C2Br",
"CC1=CC(=C(C=C1)NC(=O)CSC2=NC=NN2)Br"... | [
0.11297891288995743,
0.08630549162626266,
0.0792689323425293,
0.07756925374269485,
0.07745222002267838,
0.07678128033876419,
0.07674931734800339,
0.0748419314622879,
0.07411545515060425,
0.0724455788731575,
0.07216042280197144,
0.072086863219738,
0.07189317047595978,
0.0716739222407341,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,130 | test | Cn1ccnc1SCC(=O)Nc1ccc(Br)cn1 | [M+H]+ | null | null | 326.99097 | 60 | null | null | 1 | 558 | 0.11874 | Cn1ccnc1SCC(=O)Nc1ccc(Br)cn1 | 0.11874 | [
"Cn1ccnc1SCC(=O)Nc1ccc(Br)cn1",
"C1CC1C2=NC(=NN2)C(=O)NCC3=CC=C(S3)Br",
"CN1C(=NNC1=S)CNC(=O)C2=CC=CC=C2Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CN=CS2)Br",
"C1=CC=C2C(=C1)C(=C(N2CCBr)N=NC(=S)N)O",
"C=CCN1C(=O)C(=C(C=N1)NCC2=NC=CS2)Br",
"C1=CC(=C(C=C1Br)S)C(=O)NCCN2C=CN=N2",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CSC=N2)B... | [
0.11873986572027206,
0.09197098016738892,
0.09053613245487213,
0.0896887481212616,
0.08910509943962097,
0.08899638056755066,
0.08795662224292755,
0.08793245255947113,
0.08689714968204498,
0.08687445521354675,
0.08578944951295853,
0.08410493284463882,
0.08393144607543945,
0.0838299617171287... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,131 | test | Cn1ccnc1SCC(=O)Nc1ccc(Br)cn1 | [M+H]+ | null | null | 326.99097 | 20 | null | null | 1 | 558 | 0.113064 | Cn1ccnc1SCC(=O)Nc1ccc(Br)cn1 | 0.113064 | [
"Cn1ccnc1SCC(=O)Nc1ccc(Br)cn1",
"C1CC1C2=NC(=NN2)C(=O)NCC3=CC=C(S3)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CN=CS2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=NC=CS2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CSC=N2)Br",
"C1=CC(=C(C=C1Br)S)C(=O)NCCN2C=CN=N2",
"CN1C(=NNC1=S)CNC(=O)C2=CC=CC=C2Br",
"CC1=CC(=C(C=C1)NC(=O)CSC2=NC=NN2)Br"... | [
0.11306421458721161,
0.0868445634841919,
0.07965590059757233,
0.07794063538312912,
0.07788404077291489,
0.07726523280143738,
0.07696729153394699,
0.07507514953613281,
0.0743110403418541,
0.0728943943977356,
0.07261283695697784,
0.07228535413742065,
0.07215065509080887,
0.07194413244724274,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,132 | test | Cn1ccnc1SCC(=O)Nc1ccc(Br)cn1 | [M+H]+ | null | null | 326.99097 | 15 | null | null | 1 | 558 | 0.109036 | Cn1ccnc1SCC(=O)Nc1ccc(Br)cn1 | 0.109036 | [
"Cn1ccnc1SCC(=O)Nc1ccc(Br)cn1",
"C1CC1C2=NC(=NN2)C(=O)NCC3=CC=C(S3)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CN=CS2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CSC=N2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=NC=CS2)Br",
"C1=CC(=C(C=C1Br)S)C(=O)NCCN2C=CN=N2",
"CN1C(=NNC1=S)CNC(=O)C2=CC=CC=C2Br",
"CC1=C(N=C(N=C1C)SC2=C(C(=O)NC=N2)Br)... | [
0.10903646796941757,
0.08652588725090027,
0.07833892107009888,
0.07664747536182404,
0.07634056359529495,
0.07581160962581635,
0.07340188324451447,
0.07320387661457062,
0.07236724346876144,
0.07195153087377548,
0.07013595849275589,
0.07000787556171417,
0.0696432814002037,
0.0695922225713729... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,133 | test | CCSc1nc(=O)c(-c2cc(Br)ccc2N)n[nH]1 | [M+H]+ | null | null | 326.99097 | 20 | null | null | 2 | 558 | 0.100848 | CC1=C(N=C(N=C1C)SC2=C(C(=O)NC=N2)Br)C | 0.102466 | [
"CC1=C(N=C(N=C1C)SC2=C(C(=O)NC=N2)Br)C",
"CCSc1nc(=O)c(-c2cc(Br)ccc2N)n[nH]1",
"C1CC1C2=NC(=NN2)C(=O)NCC3=CC=C(S3)Br",
"C1CC1NC(=O)CN2C3=C(C=C(C=N3)Br)NC2=S",
"CCNC(=S)N=NC1=C(NC2=C1C=C(C=C2)Br)O",
"C1=CC(=CC=C1CC2C(=O)N=C(S2)N=C(N)N)Br",
"C1=CC(=C(C=C1Br)S)C(=O)NCCN2C=CN=N2",
"CN1C(=C(C=N1)Br)C=C2C(=... | [
0.1024656668305397,
0.1008480042219162,
0.09845845401287079,
0.09703724086284637,
0.09439772367477417,
0.09326171875,
0.09233472496271133,
0.09053197503089905,
0.08787903934717178,
0.08702798187732697,
0.08677366375923157,
0.08565781265497208,
0.08533825725317001,
0.08511784672737122,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,134 | test | CCSc1nc(=O)c(-c2cc(Br)ccc2N)n[nH]1 | [M+H]+ | null | null | 326.99097 | 20 | null | null | 1 | 558 | 0.099841 | CCSc1nc(=O)c(-c2cc(Br)ccc2N)n[nH]1 | 0.099841 | [
"CCSc1nc(=O)c(-c2cc(Br)ccc2N)n[nH]1",
"CC1=C(N=C(N=C1C)SC2=C(C(=O)NC=N2)Br)C",
"C1CC1C2=NC(=NN2)C(=O)NCC3=CC=C(S3)Br",
"C1CC1NC(=O)CN2C3=C(C=C(C=N3)Br)NC2=S",
"C1=CC(=CC=C1CC2C(=O)N=C(S2)N=C(N)N)Br",
"CCNC(=S)N=NC1=C(NC2=C1C=C(C=C2)Br)O",
"CN1C(=C(C=N1)Br)C=C2C(=O)N(C(=S)N2)C3CC3",
"C1=CC(=C(C=C1Br)S)... | [
0.09984108805656433,
0.09649742394685745,
0.09390799701213837,
0.09238164871931076,
0.08961837738752365,
0.08715468645095825,
0.08567383885383606,
0.08526265621185303,
0.08236854523420334,
0.08079206198453903,
0.08039981126785278,
0.08038093149662018,
0.07974667847156525,
0.079223126173019... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,135 | test | CCSc1nc(=O)c(-c2cc(Br)ccc2N)n[nH]1 | [M+H]+ | null | null | 326.99097 | 60 | null | null | 10 | 558 | 0.101356 | CCNC(=S)N=NC1=C(NC2=C1C=C(C=C2)Br)O | 0.112132 | [
"CCNC(=S)N=NC1=C(NC2=C1C=C(C=C2)Br)O",
"C1=CC(=C(C=C1Br)S)C(=O)NCCN2C=CN=N2",
"CC1=C(N=C(N=C1C)SC2=C(C(=O)NC=N2)Br)C",
"C1CC1C2=NC(=NN2)C(=O)NCC3=CC=C(S3)Br",
"CCN1C2=C(C=C(C=C2)Br)C(=C1O)N=NC(=S)N",
"C1=CC(=C(C=C1NCCC2=NC=NO2)Br)C(=S)N",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CSC=N2)Br",
"CNC(=S)N(C)N=C1C2=C(C=C... | [
0.1121319830417633,
0.11133801937103271,
0.1094069704413414,
0.107925184071064,
0.10741661489009857,
0.10501139611005783,
0.10340233147144318,
0.10332633554935455,
0.10171395540237427,
0.10135646909475327,
0.10108272731304169,
0.10077277570962906,
0.09836404025554657,
0.09764093160629272,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,136 | test | CCSc1nc(=O)c(-c2cc(Br)ccc2N)n[nH]1 | [M+H]+ | null | null | 326.99097 | 30 | null | null | 2 | 558 | 0.084396 | C1CC1C2=NC(=NN2)C(=O)NCC3=CC=C(S3)Br | 0.086214 | [
"C1CC1C2=NC(=NN2)C(=O)NCC3=CC=C(S3)Br",
"CCSc1nc(=O)c(-c2cc(Br)ccc2N)n[nH]1",
"CC1=C(N=C(N=C1C)SC2=C(C(=O)NC=N2)Br)C",
"C1=CC(=C(C=C1Br)S)C(=O)NCCN2C=CN=N2",
"C1=CC(=CC=C1CC2C(=O)N=C(S2)N=C(N)N)Br",
"C1CC1NC(=O)CN2C3=C(C=C(C=N3)Br)NC2=S",
"CCNC(=S)N=NC1=C(NC2=C1C=C(C=C2)Br)O",
"C=CCN1C(=O)C(=C(C=N1)NC... | [
0.08621437102556229,
0.08439604938030243,
0.08165646344423294,
0.07806415855884552,
0.07728706300258636,
0.07511699944734573,
0.07503014802932739,
0.07459904253482819,
0.07441791892051697,
0.07155278325080872,
0.07145608216524124,
0.06789316236972809,
0.06766000390052795,
0.067255064845085... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,137 | test | CCSc1nc(=O)c(-c2cc(Br)ccc2N)n[nH]1 | [M+H]+ | null | null | 326.99097 | 20 | null | null | 1 | 558 | 0.091257 | CCSc1nc(=O)c(-c2cc(Br)ccc2N)n[nH]1 | 0.091257 | [
"CCSc1nc(=O)c(-c2cc(Br)ccc2N)n[nH]1",
"C1CC1C2=NC(=NN2)C(=O)NCC3=CC=C(S3)Br",
"CC1=C(N=C(N=C1C)SC2=C(C(=O)NC=N2)Br)C",
"C1=CC(=CC=C1CC2C(=O)N=C(S2)N=C(N)N)Br",
"C1CC1NC(=O)CN2C3=C(C=C(C=N3)Br)NC2=S",
"CN1C(=C(C=N1)Br)C=C2C(=O)N(C(=S)N2)C3CC3",
"C1CC1NC(=O)CSC2=NC3=C(N2)C=C(C=N3)Br",
"C1=CC(=C(C=C1Br)S... | [
0.09125657379627228,
0.08136611431837082,
0.07780507206916809,
0.07748793810606003,
0.0754949152469635,
0.07047471404075623,
0.06644665449857712,
0.06478755176067352,
0.06419089436531067,
0.06402019411325455,
0.06393371522426605,
0.0638020932674408,
0.06375440955162048,
0.06278965622186661... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,138 | test | CC(=O)Cn1nc(Br)nc1Sc1ccccc1N | [M+H]+ | null | null | 326.99097 | 20 | null | null | 1 | 558 | 0.13375 | CC(=O)Cn1nc(Br)nc1Sc1ccccc1N | 0.13375 | [
"CC(=O)Cn1nc(Br)nc1Sc1ccccc1N",
"C1=CC=C2C(=C1)C(=C(N2CCBr)N=NC(=S)N)O",
"CSC1=NC=C(C(=N1)N2CC(CC2=O)CBr)C#N",
"CN1C(=NNC1=S)CNC(=O)C2=CC=CC=C2Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=NC=CS2)Br",
"COC1=CC=CC=C1N2C(=NN=N2)SCC(=C)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CSC=N2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CN=CS2)Br",
... | [
0.13375012576580048,
0.11888575553894043,
0.11357390880584717,
0.1115579903125763,
0.1113748773932457,
0.10963853448629379,
0.10887923836708069,
0.10795474052429199,
0.10678437352180481,
0.10400122404098511,
0.10169070214033127,
0.10120915621519089,
0.10083514451980591,
0.10038638114929199... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,139 | test | CC(=O)Cn1nc(Br)nc1Sc1ccccc1N | [M+H]+ | null | null | 326.99097 | 20 | null | null | 1 | 558 | 0.121196 | CC(=O)Cn1nc(Br)nc1Sc1ccccc1N | 0.121196 | [
"CC(=O)Cn1nc(Br)nc1Sc1ccccc1N",
"C1=CC=C2C(=C1)C(=C(N2CCBr)N=NC(=S)N)O",
"CN1C(=NNC1=S)CNC(=O)C2=CC=CC=C2Br",
"CN1C(=NNC1=S)CNC(=O)C2=CC=C(C=C2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=NC=CS2)Br",
"C1=CC(=CC=C1NC(=O)CCBr)SC2=NC=NN2",
"CSC1=NC=C(C(=N1)N2CC(CC2=O)CBr)C#N",
"COC1=CC=CC=C1N2C(=NN=N2)SCC(=C)Br",
... | [
0.12119646370410919,
0.11197047680616379,
0.11103823781013489,
0.10552288591861725,
0.10224828124046326,
0.10167134553194046,
0.1015365868806839,
0.10056421160697937,
0.10010281205177307,
0.09839676320552826,
0.0981433317065239,
0.09793201088905334,
0.09688980877399445,
0.09680324047803879... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,140 | test | CC(=O)Cn1nc(Br)nc1Sc1ccccc1N | [M+H]+ | null | null | 326.99097 | 60 | null | null | 101 | 558 | 0.053925 | CC1=C(C(=NN1C)C(=O)NN=CC2=CSC=C2)Br | 0.091778 | [
"CC1=C(C(=NN1C)C(=O)NN=CC2=CSC=C2)Br",
"CC1=NC=CN1CC(=O)NN=CC2=CC(=CS2)Br",
"CCC(=NNC(=O)C1=C(C=NN1)Br)C2=CC=CS2",
"C1=CC(=CC=C1NC(=O)CCBr)SC2=NC=NN2",
"CC=CNC1=NS(=O)N=C1NC2=CC=CC=C2Br",
"CC(=NNC(=O)C1=C(C=NN1C)Br)C2=CC=CS2",
"C1=CC=C2C(=C1)C(=C(N2CCBr)N=NC(=S)N)O",
"CC1=CSC(=N1)CNC(=O)C2=CC(=NC=C2Br... | [
0.09177755564451218,
0.08955338597297668,
0.0855303630232811,
0.08329695463180542,
0.0804625004529953,
0.08031543344259262,
0.079926036298275,
0.07862216234207153,
0.0757969319820404,
0.07552143186330795,
0.07494115829467773,
0.07465075701475143,
0.07346612960100174,
0.07288090139627457,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,141 | test | CC(=O)Cn1nc(Br)nc1Sc1ccccc1N | [M+H]+ | null | null | 326.99097 | 30 | null | null | 17 | 558 | 0.080006 | CC1=C(C(=NN1C)C(=O)NN=CC2=CSC=C2)Br | 0.098678 | [
"CC1=C(C(=NN1C)C(=O)NN=CC2=CSC=C2)Br",
"C1=CC=C2C(=C1)C(=C(N2CCBr)N=NC(=S)N)O",
"C1=CC(=CC=C1NC(=O)CCBr)SC2=NC=NN2",
"CCC(=NNC(=O)C1=C(C=NN1)Br)C2=CC=CS2",
"CC1=NC=CN1CC(=O)NN=CC2=CC(=CS2)Br",
"CN1C(=NNC1=S)CNC(=O)C2=CC=CC=C2Br",
"CC(=NNC(=O)C1=C(C=NN1C)Br)C2=CC=CS2",
"CC1=CSC(=N1)CNC(=O)C2=CC(=NC=C2B... | [
0.09867800027132034,
0.09662555158138275,
0.09652268886566162,
0.09612955152988434,
0.09488553553819656,
0.0917448177933693,
0.08921939134597778,
0.08667677640914917,
0.08639471232891083,
0.08629608154296875,
0.0852026417851448,
0.08461493998765945,
0.08322877436876297,
0.08290105313062668... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,142 | test | CC(=O)Cn1nc(Br)nc1Sc1ccccc1N | [M+H]+ | null | null | 326.99097 | 20 | null | null | 1 | 558 | 0.10522 | CC(=O)Cn1nc(Br)nc1Sc1ccccc1N | 0.10522 | [
"CC(=O)Cn1nc(Br)nc1Sc1ccccc1N",
"C1CC1C2=NC(=NN2)C(=O)NCC3=CC=C(S3)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CN=CS2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CSC=N2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=NC=CS2)Br",
"C1=CC(=C(C=C1Br)S)C(=O)NCCN2C=CN=N2",
"CN1C(=NNC1=S)CNC(=O)C2=CC=CC=C2Br",
"CC1=NC(=NN1)NC(=O)CSC2=CC=C(C=C2)Br"... | [
0.1052204892039299,
0.09246373176574707,
0.08385156840085983,
0.08270084112882614,
0.08219881355762482,
0.07561685144901276,
0.07546748965978622,
0.07444000244140625,
0.07397542893886566,
0.072345070540905,
0.07219507545232773,
0.07198665291070938,
0.07137750089168549,
0.07086420059204102,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,143 | test | CC(=O)Cn1nc(Br)nc1Sc1ccccc1N | [M+H]+ | null | null | 326.99097 | 60 | null | null | 119 | 558 | 0.053179 | CC1=C(C(=NN1C)C(=O)NN=CC2=CSC=C2)Br | 0.092312 | [
"CC1=C(C(=NN1C)C(=O)NN=CC2=CSC=C2)Br",
"CC1=NC=CN1CC(=O)NN=CC2=CC(=CS2)Br",
"CCC(=NNC(=O)C1=C(C=NN1)Br)C2=CC=CS2",
"C1=CC(=CC=C1NC(=O)CCBr)SC2=NC=NN2",
"CC=CNC1=NS(=O)N=C1NC2=CC=CC=C2Br",
"CC(=NNC(=O)C1=C(C=NN1C)Br)C2=CC=CS2",
"C1=CC=C2C(=C1)C(=C(N2CCBr)N=NC(=S)N)O",
"CC1=CSC(=N1)CNC(=O)C2=CC(=NC=C2Br... | [
0.09231212735176086,
0.09047680348157883,
0.08566038310527802,
0.08416032791137695,
0.08173298835754395,
0.08109288662672043,
0.08011061698198318,
0.07988190650939941,
0.07713029533624649,
0.07584384828805923,
0.07575009018182755,
0.07540177553892136,
0.07410862296819687,
0.073840990662574... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,144 | test | CC(=O)Cn1nc(Br)nc1Sc1ccccc1N | [M+H]+ | null | null | 326.99097 | 30 | null | null | 18 | 558 | 0.079394 | CC1=C(C(=NN1C)C(=O)NN=CC2=CSC=C2)Br | 0.099712 | [
"CC1=C(C(=NN1C)C(=O)NN=CC2=CSC=C2)Br",
"C1=CC(=CC=C1NC(=O)CCBr)SC2=NC=NN2",
"C1=CC=C2C(=C1)C(=C(N2CCBr)N=NC(=S)N)O",
"CCC(=NNC(=O)C1=C(C=NN1)Br)C2=CC=CS2",
"CC1=NC=CN1CC(=O)NN=CC2=CC(=CS2)Br",
"CN1C(=NNC1=S)CNC(=O)C2=CC=CC=C2Br",
"CC(=NNC(=O)C1=C(C=NN1C)Br)C2=CC=CS2",
"CC1=CSC(=N1)CNC(=O)C2=CC(=NC=C2B... | [
0.09971214830875397,
0.09775298833847046,
0.09714654833078384,
0.09669747948646545,
0.09630145132541656,
0.09171557426452637,
0.09039871394634247,
0.08831677585840225,
0.08653908967971802,
0.08634274452924728,
0.08621542900800705,
0.08613059669733047,
0.0839926078915596,
0.0839560180902481... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,145 | test | CC(=O)Cn1nc(Br)nc1Sc1ccccc1N | [M+H]+ | null | null | 326.99097 | 20 | null | null | 1 | 558 | 0.106665 | CC(=O)Cn1nc(Br)nc1Sc1ccccc1N | 0.106665 | [
"CC(=O)Cn1nc(Br)nc1Sc1ccccc1N",
"C1CC1C2=NC(=NN2)C(=O)NCC3=CC=C(S3)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CN=CS2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CSC=N2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=NC=CS2)Br",
"CN1C(=NNC1=S)CNC(=O)C2=CC=CC=C2Br",
"C1=CC(=C(C=C1Br)S)C(=O)NCCN2C=CN=N2",
"CC1=NC(=NN1)NC(=O)CSC2=CC=C(C=C2)Br"... | [
0.10666462033987045,
0.09344478696584702,
0.08519614487886429,
0.08409640938043594,
0.0836283341050148,
0.07698771357536316,
0.07685098052024841,
0.0757421925663948,
0.07504768669605255,
0.07369687408208847,
0.07362567633390427,
0.07348693162202835,
0.07266980409622192,
0.07225650548934937... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,146 | test | C/C(=N\NC(=O)c1cc(C)[nH]n1)c1ccc(Br)s1 | [M+H]+ | null | null | 326.99097 | 20 | null | null | 8 | 558 | 0.087173 | C1=CC(=C(C=C1Br)S)C(=O)NCCN2C=CN=N2 | 0.097022 | [
"C1=CC(=C(C=C1Br)S)C(=O)NCCN2C=CN=N2",
"C1=CC(=C(C=C1NCCC2=NC=NO2)Br)C(=S)N",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CN=CS2)Br",
"CN1C(=NNC1=S)CNC(=O)C2=CC=CC=C2Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=CSC=N2)Br",
"C=CCN1C(=O)C(=C(C=N1)NCC2=NC=CS2)Br",
"CC(=NSCC#N)NC(=O)C1=C(C(=CC=C1)Br)N",
"C/C(=N\\NC(=O)c1cc(C)[nH]n1)c1... | [
0.09702184796333313,
0.09301134943962097,
0.09193486720323563,
0.09135273098945618,
0.09049665927886963,
0.08953569084405899,
0.08770906180143356,
0.08717314153909683,
0.08713692426681519,
0.08683193475008011,
0.08599433302879333,
0.08526307344436646,
0.08446469157934189,
0.083775520324707... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
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