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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
504,647 | test | CCN(CC)c1ccc(C=O)cc1 | [M+H]+ | null | null | 178.12264 | 20 | null | null | 5,601 | 8,786 | -0.011881 | O=C1NC23CC=CCC12CCCC3 | 0.095049 | [
"O=C1NC23CC=CCC12CCCC3",
"C=C1C2CCNC23CCCC(=O)C13",
"CC1=CC2CC23C(=C1)OCCN3C",
"O=C1C=CC2CCCN3CCC1C23",
"O=C1CCCC2NC3CC=CC3C12",
"C=CC=C(C)C=CC=C(N=C)OC",
"[CH2-][NH+](C)CC1Cc2ccccc2O1",
"C1=CCN2C=CC=CC2=C1.CCO",
"C=C1C2(C)NC(=O)CC12C(C)=CC",
"O=CNCC1CC2C3CC4C2C4C13",
"C#CCC=C(C=C(C)C)C(=O)NC",
... | [
0.09504926204681396,
0.09373500198125839,
0.08947835862636566,
0.08057194948196411,
0.07538630813360214,
0.07478265464305878,
0.07377088069915771,
0.07335785031318665,
0.07327571511268616,
0.07326570898294449,
0.07243737578392029,
0.07231786847114563,
0.07219591736793518,
0.071430072188377... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,648 | test | CCN(CC)c1ccc(C=O)cc1 | [M+H]+ | null | null | 178.12264 | 45 | null | null | 4,818 | 8,786 | 0.066846 | COc1ccc(C2CN(C)C2)cc1 | 0.14355 | [
"COc1ccc(C2CN(C)C2)cc1",
"COc1ccc2c(c1)CCN(C)C2",
"COc1ccccc1C1CN(C)C1",
"OCCNC1Cc2ccccc2C1",
"CC1=CN(C2CCOCC2)C=C=C1",
"COc1cccc2c1CCN(C)C2",
"CNCc1ccc2c(c1)OC(C)C2",
"COCCN1Cc2ccccc2C1",
"CNCc1ccc2c(c1)CCOC2",
"CCONC1Cc2ccccc2C1",
"CN1CCOC=C2C=CC=CC2C1",
"C=CC(=O)NCC12C=CC(CC1)C2",
"Cc1ccc... | [
0.14354963600635529,
0.14040008187294006,
0.1398622840642929,
0.13966791331768036,
0.13803789019584656,
0.13650774955749512,
0.13593894243240356,
0.1358959674835205,
0.1350177526473999,
0.13497260212898254,
0.13479158282279968,
0.13449616730213165,
0.13405373692512512,
0.13309387862682343,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,649 | test | CCN(CC)c1ccc(C=O)cc1 | [M+H]+ | null | null | 178.12264 | 60 | null | null | 4,670 | 8,786 | 0.097978 | COc1ccc(C2CN(C)C2)cc1 | 0.170941 | [
"COc1ccc(C2CN(C)C2)cc1",
"COc1ccccc1C1CN(C)C1",
"CNCC1Cc2ccc(O)cc2C1",
"Cc1ccc2c(c1)CN(C)CC2O",
"COc1ccc2c(c1)CCN(C)C2",
"OCCNC1Cc2ccccc2C1",
"COCCN1Cc2ccccc2C1",
"Cc1ccc(N2CC(CO)C2)cc1",
"COc1cccc(C2CN(C)C2)c1",
"COc1cccc2c1CCN(C)C2",
"CN1CCOC=C2C=CC=CC2C1",
"CNCc1ccc2c(c1)OC(C)C2",
"CNCc1c... | [
0.17094074189662933,
0.1686173975467682,
0.16428513824939728,
0.16411522030830383,
0.16403093934059143,
0.16398414969444275,
0.16362589597702026,
0.16337838768959045,
0.16306915879249573,
0.1619899868965149,
0.1617610603570938,
0.16091300547122955,
0.1590549796819687,
0.15904447436332703,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,650 | test | CCN(CC)c1ccc(C=O)cc1 | [M+H]+ | null | null | 178.12264 | 20 | null | null | 5,606 | 8,786 | -0.012681 | O=C1NC23CC=CCC12CCCC3 | 0.095038 | [
"O=C1NC23CC=CCC12CCCC3",
"C=C1C2CCNC23CCCC(=O)C13",
"CC1=CC2CC23C(=C1)OCCN3C",
"O=C1C=CC2CCCN3CCC1C23",
"O=C1CCCC2NC3CC=CC3C12",
"C=CC=C(C)C=CC=C(N=C)OC",
"O=CNCC1CC2C3CC4C2C4C13",
"[CH2-][NH+](C)CC1Cc2ccccc2O1",
"C=C1C2(C)NC(=O)CC12C(C)=CC",
"C1=CCN2C=CC=CC2=C1.CCO",
"CN1C(=O)C2C3CC(C4CCC43)C21... | [
0.09503820538520813,
0.0932343453168869,
0.08818238228559494,
0.08032649010419846,
0.07563503831624985,
0.07416994869709015,
0.0730632096529007,
0.07271638512611389,
0.07247422635555267,
0.07225419580936432,
0.07207916676998138,
0.07185674458742142,
0.07180440425872803,
0.07098960876464844... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,651 | test | COc1ccccc1OCC(O)COC(N)=O | [M+Na]+ | null | null | 264.08424 | 20 | null | null | 1,238 | 1,932 | 0.019088 | O=C(O)c1cc(COCC2CCCCO2)on1 | 0.099492 | [
"O=C(O)c1cc(COCC2CCCCO2)on1",
"CC1(C)Oc2cccc(O)c2O1.COC(N)=O",
"O=C(O)c1cc(CCOC2CCCCO2)on1",
"CC(C)(C)OC(=O)N1CC2C(C(=O)O)C2C1=O",
"O=C(O)C1CCC(C(=O)NC2CCOC2=O)C1",
"CN(C)c1c(C2CC(O)C(CO)O2)c(=O)c1=O",
"O=[N+]([O-])CC(OC1CCCCO1)c1ccco1",
"CC1CC(=O)N(C2COCC2C(=O)O)C(=O)C1",
"COCCOCc1nc(C2CC2)c(C(=O)O... | [
0.09949187189340591,
0.095394566655159,
0.09231512248516083,
0.09023039042949677,
0.08952266722917557,
0.0889941155910492,
0.08881789445877075,
0.08835765719413757,
0.08694005012512207,
0.08680437505245209,
0.08667831867933273,
0.08634120970964432,
0.08579620718955994,
0.0847431868314743,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,652 | test | COc1ccccc1OCC(O)COC(N)=O | [M+Na]+ | null | null | 264.08424 | 60 | null | null | 1,124 | 1,932 | -0.031609 | [H]Oc1c([H])c([H])c(C([H])(O[H])C([H])(C(=O)OCC)N([H])[H])c([H])c1O[H] | 0.03377 | [
"[H]Oc1c([H])c([H])c(C([H])(O[H])C([H])(C(=O)OCC)N([H])[H])c([H])c1O[H]",
"COCCOCCn1ccc(=O)c(C(=O)O)c1",
"COCCOCOCc1ccc([N+](=O)[O-])cc1",
"COCCOCCn1ccc(C(=O)O)cc1=O",
"NC(=O)c1ccc(OCCOCCO)c(O)c1",
"COCONC(=O)c1ccc(OC)c(OC)c1",
"COC(=O)c1cc(CCON)c(OC)cc1O",
"C=C(C)C(=O)O.CC(=CCCN=C=O)C(=O)O",
"COCCO... | [
0.03377000615000725,
0.02697545848786831,
0.026251519098877907,
0.022027989849448204,
0.01710805669426918,
0.016088444739580154,
0.01608618162572384,
0.015969103202223778,
0.013772239908576012,
0.012513873167335987,
0.01227775402367115,
0.01177242025732994,
0.011166272684931755,
0.01080733... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,653 | test | COc1ccccc1OCC(O)COC(N)=O | [M+Na]+ | null | null | 264.08424 | 20 | null | null | 1,366 | 1,932 | -0.001356 | O=C(O)c1cc(COCC2CCCCO2)on1 | 0.082299 | [
"O=C(O)c1cc(COCC2CCCCO2)on1",
"CC1(C)Oc2cccc(O)c2O1.COC(N)=O",
"O=C(O)c1cc(CCOC2CCCCO2)on1",
"CC1CC(=O)N(C2COCC2C(=O)O)C(=O)C1",
"O=C(O)C1CCC(C(=O)NC2CCOC2=O)C1",
"CCOc1oc(C2CCCCO2)nc1C(=O)O",
"O=C([O-])COCC1COc2ccccc2O1.[NH4+]",
"CC(C)(C)OC(=O)N1CC2C(C(=O)O)C2C1=O",
"O=C(O)C1CC(C(=O)O)N2CCCCC2C1=O"... | [
0.08229854702949524,
0.07828718423843384,
0.0749540627002716,
0.07369621098041534,
0.07324227690696716,
0.07289770245552063,
0.0728142112493515,
0.0722653940320015,
0.07195694744586945,
0.07149222493171692,
0.07089924067258835,
0.07072342187166214,
0.07070238143205643,
0.07027273625135422,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,654 | test | CCCC[C@@H](O)[C@@H]1OC(=O)C(C)=C1C(=O)O | [M-H]- | null | null | 227.0925 | 20 | null | null | 1,039 | 1,690 | 0.022094 | COCCOCCOCC(=O)c1ccco1 | 0.109814 | [
"COCCOCCOCC(=O)c1ccco1",
"OCOCOCOCOCc1ccccc1",
"OCCOOCCOOCc1ccccc1",
"O=c1cc(CO)occ1OCCCCCO",
"COCCCOCCOc1ccc(C=O)o1",
"COCCCCOc1coc(CO)cc1=O",
"CCCOCCOc1coc(CO)cc1=O",
"COCCOCCOCc1ccc(C=O)o1",
"CCCOCCOCc1ccoc1C(=O)O",
"CCCCOCc1cc(=O)c(O)c(CO)o1",
"COc1cc(COCCO)cc(OC)c1O",
"O=C(O)C(=O)CC1CCC2(... | [
0.10981425642967224,
0.0999118909239769,
0.09895802289247513,
0.09866692870855331,
0.09857039153575897,
0.09561088681221008,
0.09557167440652847,
0.09514166414737701,
0.09396364539861679,
0.09354463964700699,
0.09221479296684265,
0.09105544537305832,
0.0908980742096901,
0.09028282016515732... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,655 | test | CCCC[C@@H](O)[C@@H]1OC(=O)C(C)=C1C(=O)O | [M-H]- | null | null | 227.0925 | 20 | null | null | 1,335 | 1,690 | 0.042387 | CCCOCCOCc1ccoc1C(=O)O | 0.195874 | [
"CCCOCCOCc1ccoc1C(=O)O",
"COCCOCCOCC(=O)c1ccco1",
"CCCOCCOCc1occc1C(=O)O",
"COCCCCOc1coc(CO)cc1=O",
"CCCOCCOc1coc(CO)cc1=O",
"COCCOCOc1cc(OC)ccc1O",
"COCCCOCCOc1ccc(C=O)o1",
"COCCOCCCc1ccc(O)c(=O)o1",
"OCOCOCOCOCc1ccccc1",
"COCCOCCCc1cc(O)cc(=O)o1",
"OCCOOCCOOCc1ccccc1",
"CCCOCCOCc1ccc(C(=O)O)... | [
0.19587448239326477,
0.19436882436275482,
0.19365882873535156,
0.18662802875041962,
0.18563811480998993,
0.18524734675884247,
0.17606791853904724,
0.17443421483039856,
0.17107684910297394,
0.17097236216068268,
0.17012616991996765,
0.16867117583751678,
0.1672975867986679,
0.1669091880321502... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,656 | test | CCCC[C@@H](O)[C@@H]1OC(=O)C(C)=C1C(=O)O | [M-H]- | null | null | 227.0925 | 60 | null | null | 1,371 | 1,690 | 0.032865 | COCCOCCOCC(=O)c1ccco1 | 0.152525 | [
"COCCOCCOCC(=O)c1ccco1",
"COCCCOCCOc1ccc(C=O)o1",
"CCCOCCOCc1ccoc1C(=O)O",
"O=c1cc(CO)occ1OCCCCCO",
"OCOCOCOCOCc1ccccc1",
"CCCOCCOc1coc(CO)cc1=O",
"COCCCCOc1coc(CO)cc1=O",
"OCCOOCCOOCc1ccccc1",
"COCCOCOc1cc(OC)ccc1O",
"COCCOCCOCc1ccc(C=O)o1",
"CCCOCCOCc1occc1C(=O)O",
"COCCCOCc1cc(C)c(C(=O)O)o1... | [
0.15252485871315002,
0.1400095373392105,
0.13815385103225708,
0.13760216534137726,
0.13692788779735565,
0.1365485042333603,
0.13610459864139557,
0.13568955659866333,
0.13481833040714264,
0.13316650688648224,
0.13201290369033813,
0.12828074395656586,
0.12802402675151825,
0.12755146622657776... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,657 | test | CCCC[C@@H](O)[C@@H]1OC(=O)C(C)=C1C(=O)O | [M-H]- | null | null | 227.0925 | 30 | null | null | 1,427 | 1,690 | 0.040765 | CCCOCCOCc1ccoc1C(=O)O | 0.207797 | [
"CCCOCCOCc1ccoc1C(=O)O",
"CCCOCCOCc1occc1C(=O)O",
"COCCOCCOCC(=O)c1ccco1",
"COCCOCOc1cc(OC)ccc1O",
"COCCCCOc1coc(CO)cc1=O",
"CCCOCCOc1coc(CO)cc1=O",
"COCCOCCCc1ccc(O)c(=O)o1",
"COCCCOCCOc1ccc(C=O)o1",
"COCCCOCc1cc(C(=O)O)oc1C",
"COCCOCCCc1cc(O)cc(=O)o1",
"OCOCOCOCOCc1ccccc1",
"CCCOCCOCc1ccc(C(... | [
0.20779719948768616,
0.2059139609336853,
0.2020120620727539,
0.1965855062007904,
0.19443687796592712,
0.1939077377319336,
0.1829710453748703,
0.18255920708179474,
0.18115508556365967,
0.178427055478096,
0.17724937200546265,
0.17666611075401306,
0.17629648745059967,
0.17328569293022156,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,658 | test | CCCC[C@@H](O)[C@@H]1OC(=O)C(C)=C1C(=O)O | [M-H]- | null | null | 227.0925 | 20 | null | null | 1,401 | 1,690 | 0.042881 | CCCOCCOCc1ccoc1C(=O)O | 0.201062 | [
"CCCOCCOCc1ccoc1C(=O)O",
"CCCOCCOCc1occc1C(=O)O",
"COCCOCCOCC(=O)c1ccco1",
"COCCOCOc1cc(OC)ccc1O",
"COCCCCOc1coc(CO)cc1=O",
"CCCOCCOc1coc(CO)cc1=O",
"COCCOCCCc1ccc(O)c(=O)o1",
"COCCCOCCOc1ccc(C=O)o1",
"COCCCOCc1cc(C(=O)O)oc1C",
"OCOCOCOCOCc1ccccc1",
"COCCOCCCc1cc(O)cc(=O)o1",
"OCCOOCCOOCc1cccc... | [
0.20106230676174164,
0.1996319741010666,
0.19752667844295502,
0.19071775674819946,
0.18993599712848663,
0.18894848227500916,
0.17851176857948303,
0.17841610312461853,
0.1757945418357849,
0.17397058010101318,
0.1739286631345749,
0.17312783002853394,
0.17294514179229736,
0.16919854283332825,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,659 | test | CCC[C@@H](O)[C@H](O)c1cc(OC)cc(=O)o1 | [M+FA]- | null | null | 273.09798 | 20 | null | null | 225 | 1,690 | 0.01581 | CCOC1C(O)C2CC1C(C(=O)O)C2C=O | 0.061621 | [
"CCOC1C(O)C2CC1C(C(=O)O)C2C=O",
"C=CCOC1COC2C(OC(C)=O)COC12",
"C=C(C)OC1COC2C(OC(C)=O)COC12",
"C#CC1OC(OC)C2OC(C)(C)OC2C1O",
"COC(=O)C1C2C=CC(O2)C1C.COC=O",
"C#CC1OC(OC)C(O)C(OCC=C)C1O",
"CC.CCOC(=O)c1cc(O)c(O)c(O)c1",
"CCCCOCc1cc(=O)c(O)c(CO)o1",
"O=C(O)CC1C2COCC1CC(C(=O)O)C2",
"Cc1c(CO)c(CO)c(O)... | [
0.06162097677588463,
0.04836159572005272,
0.048125628381967545,
0.048060014843940735,
0.04696262627840042,
0.045901473611593246,
0.044180214405059814,
0.042489729821681976,
0.04205711930990219,
0.042026229202747345,
0.041205380111932755,
0.0398903451859951,
0.038933053612709045,
0.03880055... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,660 | test | CCC[C@@H](O)[C@H](O)c1cc(OC)cc(=O)o1 | [M+FA]- | null | null | 273.09798 | 60 | null | null | 221 | 1,690 | 0.015982 | CCOC1C(O)C2CC1C(C(=O)O)C2C=O | 0.061529 | [
"CCOC1C(O)C2CC1C(C(=O)O)C2C=O",
"C=CCOC1COC2C(OC(C)=O)COC12",
"C=C(C)OC1COC2C(OC(C)=O)COC12",
"C#CC1OC(OC)C2OC(C)(C)OC2C1O",
"COC(=O)C1C2C=CC(O2)C1C.COC=O",
"C#CC1OC(OC)C(O)C(OCC=C)C1O",
"CC.CCOC(=O)c1cc(O)c(O)c(O)c1",
"CCCCOCc1cc(=O)c(O)c(CO)o1",
"Cc1c(CO)c(CO)c(O)c(CO)c1CO",
"O=C(O)CC1C2COCC1CC(... | [
0.061528779566287994,
0.04836208373308182,
0.048043228685855865,
0.048041462898254395,
0.04682125523686409,
0.046026069670915604,
0.04440683126449585,
0.042683497071266174,
0.04212125390768051,
0.042004190385341644,
0.04130813106894493,
0.03977618366479874,
0.039209768176078796,
0.03875926... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,661 | test | CCC[C@@H](O)[C@H](O)c1cc(OC)cc(=O)o1 | [M+FA]- | null | null | 273.09798 | 15 | null | null | 226 | 1,690 | 0.015175 | CCOC1C(O)C2CC1C(C(=O)O)C2C=O | 0.061737 | [
"CCOC1C(O)C2CC1C(C(=O)O)C2C=O",
"C=C(C)OC1COC2C(OC(C)=O)COC12",
"C=CCOC1COC2C(OC(C)=O)COC12",
"C#CC1OC(OC)C2OC(C)(C)OC2C1O",
"COC(=O)C1C2C=CC(O2)C1C.COC=O",
"C#CC1OC(OC)C(O)C(OCC=C)C1O",
"CC.CCOC(=O)c1cc(O)c(O)c(O)c1",
"O=C(O)CC1C2COCC1CC(C(=O)O)C2",
"CCCCOCc1cc(=O)c(O)c(CO)o1",
"Cc1c(CO)c(CO)c(O)... | [
0.061737120151519775,
0.048285722732543945,
0.048266611993312836,
0.0480036586523056,
0.04719782620668411,
0.04543092101812363,
0.043372176587581635,
0.04207117110490799,
0.04178567975759506,
0.04161974415183067,
0.04081111401319504,
0.04009336978197098,
0.03875423222780228,
0.038743194192... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,662 | test | CCC[C@@H](O)[C@H](O)c1cc(OC)cc(=O)o1 | [M+FA]- | null | null | 273.09798 | 20 | null | null | 226 | 1,690 | 0.015215 | CCOC1C(O)C2CC1C(C(=O)O)C2C=O | 0.061717 | [
"CCOC1C(O)C2CC1C(C(=O)O)C2C=O",
"C=C(C)OC1COC2C(OC(C)=O)COC12",
"C=CCOC1COC2C(OC(C)=O)COC12",
"C#CC1OC(OC)C2OC(C)(C)OC2C1O",
"COC(=O)C1C2C=CC(O2)C1C.COC=O",
"C#CC1OC(OC)C(O)C(OCC=C)C1O",
"CC.CCOC(=O)c1cc(O)c(O)c(O)c1",
"O=C(O)CC1C2COCC1CC(C(=O)O)C2",
"CCCCOCc1cc(=O)c(O)c(CO)o1",
"Cc1c(CO)c(CO)c(O)... | [
0.061716847121715546,
0.048269495368003845,
0.04826898127794266,
0.048000190407037735,
0.04716625064611435,
0.04546118527650833,
0.04342576116323471,
0.04205936938524246,
0.04183236509561539,
0.0416431799530983,
0.040836598724126816,
0.040067773312330246,
0.03874547779560089,
0.03872136399... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,663 | test | CCC[C@@H](O)[C@H](O)c1cc(OC)cc(=O)o1 | [M+H]+ | null | null | 229.10705 | 20 | null | null | 905 | 1,690 | 0.029554 | CCOC1C(O)C2CC1C(C(=O)O)C2C=O | 0.144372 | [
"CCOC1C(O)C2CC1C(C(=O)O)C2C=O",
"CC1(C)OCC2OC(C3OCCO3)=CC2O1",
"COC(=O)C1=COC(O)C2C1CC(O)C2C",
"COC1CC2CCC1C(C(=O)O)C2C(=O)O",
"C1CO1.OCc1ccc(O)c(CO)c1CO",
"C=CCC1(O)C2OC2C(OC)(OC)C2OC21",
"O=C(O)CC1C2COCC1CC(C(=O)O)C2",
"COC12CC3OCCCC3OC1CC(=O)O2",
"C=CCOC1COC2C3COC(C)(O3)OC12",
"COC(=O)C1CC2OCC1... | [
0.14437195658683777,
0.13445883989334106,
0.1317208707332611,
0.13104645907878876,
0.1290968954563141,
0.1283358633518219,
0.1279897391796112,
0.12645792961120605,
0.12594053149223328,
0.12568621337413788,
0.12561094760894775,
0.1253778636455536,
0.12456654012203217,
0.1242850124835968,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,664 | test | CCC[C@@H](O)[C@H](O)c1cc(OC)cc(=O)o1 | [M+H]+ | null | null | 229.10705 | 20 | null | null | 790 | 1,690 | 0.037311 | CCOC1C(O)C2CC1C(C(=O)O)C2C=O | 0.145172 | [
"CCOC1C(O)C2CC1C(C(=O)O)C2C=O",
"CC1(C)OCC2OC(C3OCCO3)=CC2O1",
"COC1CC2CCC1C(C(=O)O)C2C(=O)O",
"COC(=O)C1=COC(O)C2C1CC(O)C2C",
"C1CO1.OCc1ccc(O)c(CO)c1CO",
"O=C(O)CC1C2COCC1CC(C(=O)O)C2",
"COC(=O)C1CC2OCC1CC2OC(C)=O",
"CC(=O)OC1C2OC2COC12CCCCO2",
"C=CCC1(O)C2OC2C(OC)(OC)C2OC21",
"COC(C)=O.Cc1ccc(C... | [
0.14517155289649963,
0.1366269588470459,
0.13216052949428558,
0.13180454075336456,
0.1307969093322754,
0.13029830157756805,
0.12861070036888123,
0.1270807385444641,
0.12657251954078674,
0.12576434016227722,
0.12524724006652832,
0.12491745501756668,
0.12456429749727249,
0.12404590845108032,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,665 | test | CCC[C@@H](O)[C@H](O)c1cc(OC)cc(=O)o1 | [M+H]+ | null | null | 229.10705 | 60 | null | null | 672 | 1,690 | 0.008003 | CCOC1C(O)C2CC1C(C(=O)O)C2C=O | 0.098954 | [
"CCOC1C(O)C2CC1C(C(=O)O)C2C=O",
"CC.Cc1ccc2c(c1)C(O)(O)C(O)(O)O2",
"C#CC1OC(OC)C2OC(C)(C)OC2C1O",
"C1CO1.OCc1ccc(O)c(CO)c1CO",
"O=C(O)CC1C2COCC1CC(C(=O)O)C2",
"COC1CC2CCC1C(C(=O)O)C2C(=O)O",
"C=CCOC1COC2C(OC(C)=O)COC12",
"C=C(C)OC1COC2C(OC(C)=O)COC12",
"COC(=O)C1C2C=CC(O2)C1C.COC=O",
"C=CCC1(O)C2O... | [
0.09895411878824234,
0.08343631029129028,
0.07798804342746735,
0.07693804800510406,
0.0749453455209732,
0.07418381422758102,
0.07195402681827545,
0.07125180214643478,
0.07100105285644531,
0.06986237317323685,
0.06841350346803665,
0.06800563633441925,
0.06575360894203186,
0.0655997842550277... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,666 | test | CCC[C@@H](O)[C@H](O)c1cc(OC)cc(=O)o1 | [M+H]+ | null | null | 229.10705 | 15 | null | null | 796 | 1,690 | 0.05616 | COC(C)=O.Cc1ccc(C2OCCO2)o1 | 0.134517 | [
"COC(C)=O.Cc1ccc(C2OCCO2)o1",
"CC1CC2OC2CC1OC(=O)CCC(=O)O",
"O=C1CC(OC2COC3(CCCC3)O2)CO1",
"O=C(O)CC(=O)C1CCC2(CC1)OCCO2",
"O=C1OCC(C(=O)OC2CCCCCC2)O1",
"O=C(O)C(=O)CC1CCC2(CC1)OCCO2",
"O=C(O)C1CC(O)C(=C(O)C2CC2)C(O)C1",
"COC(=O)C1=CC(C2COC(C)(C)O2)OC1",
"COC(=O)C1=CC2OCCOC2C(OC)C1",
"CC1(C)OCC2OC... | [
0.13451725244522095,
0.12951302528381348,
0.12845686078071594,
0.1274382621049881,
0.1271345019340515,
0.12654989957809448,
0.1249251663684845,
0.12395723909139633,
0.12365750223398209,
0.12359263002872467,
0.12232756614685059,
0.12207259982824326,
0.12205559760332108,
0.12174316495656967,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,667 | test | CCC[C@@H](O)[C@H](O)c1cc(OC)cc(=O)o1 | [M+H]+ | null | null | 229.10705 | 20 | null | null | 780 | 1,690 | 0.071851 | COC(C)=O.Cc1ccc(C2OCCO2)o1 | 0.153576 | [
"COC(C)=O.Cc1ccc(C2OCCO2)o1",
"COC(=O)C1=CC2OCCOC2C(OC)C1",
"CC1(C)OCC2OC(C3OCCO3)=CC2O1",
"O=C(O)C1CC(O)C(=C(O)C2CC2)C(O)C1",
"CC1CC2OC2CC1OC(=O)CCC(=O)O",
"CC(=O)OC1C2OC2COC12CCCCO2",
"CCC1OC(c2ccco2)OC(CO)C1O",
"O=C(O)CC(=O)C1CCC2(CC1)OCCO2",
"COC(=O)C1=CC(C2COC(C)(C)O2)OC1",
"O=C(O)C(=O)CC1CCC... | [
0.15357619524002075,
0.1527612805366516,
0.15059705078601837,
0.14862100780010223,
0.14833354949951172,
0.14825937151908875,
0.1473260223865509,
0.1467064768075943,
0.14658990502357483,
0.1463037133216858,
0.14624416828155518,
0.1451503038406372,
0.14504383504390717,
0.14460936188697815,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,668 | test | COc1cc(=O)oc(C(C)C(C)O)c1CO | [M+H-2H2O]+ | null | null | 193.08593 | 20 | null | null | 805 | 1,689 | 0.036991 | C1CCC(OC2C3COC(O3)C3OC23)OC1 | 0.132898 | [
"C1CCC(OC2C3COC(O3)C3OC23)OC1",
"CC1C=CC(OC(=O)O)CC2OCOC2C1",
"COc1coc(C2COC(C)(C)O2)c1OC",
"CC(=O)OCOC(=O)C1CCC2(C)OC2C1",
"O=C1CC(OC2COC3(CCCC3)O2)CO1",
"O=C(O)CCC(=O)OCC1CCC2OC2C1",
"COC1CC(C2=CCOC2=O)CC(OC)O1",
"COCOC(=O)C1C2C=CC(O2)C1COC",
"CC(=O)OC1C=CC(O)CC2OCOC2C1",
"COC1(C=O)CC2C=CC(O2)C1... | [
0.13289789855480194,
0.1285065859556198,
0.12552106380462646,
0.12399716675281525,
0.1190476045012474,
0.11559181660413742,
0.1151115894317627,
0.11239802092313766,
0.11127069592475891,
0.11102344840765,
0.11098165065050125,
0.11097928881645203,
0.1108025312423706,
0.11004206538200378,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,669 | test | COc1cc(=O)oc(C(C)C(C)O)c1CO | [M+H-2H2O]+ | null | null | 193.08593 | 20 | null | null | 734 | 1,689 | 0.034399 | C1CCC(OC2C3COC(O3)C3OC23)OC1 | 0.130199 | [
"C1CCC(OC2C3COC(O3)C3OC23)OC1",
"CC1C=CC(OC(=O)O)CC2OCOC2C1",
"COc1coc(C2COC(C)(C)O2)c1OC",
"CC(=O)OCOC(=O)C1CCC2(C)OC2C1",
"O=C1CC(OC2COC3(CCCC3)O2)CO1",
"COC1CC(C2=CCOC2=O)CC(OC)O1",
"O=C(O)CCC(=O)OCC1CCC2OC2C1",
"COC1(C=O)CC2C=CC(O2)C1(OC)OC",
"CC1(C)OCC2OC(C3OCCO3)=CC2O1",
"CC(=O)OC1C=CC(O)CC2... | [
0.13019852340221405,
0.12782250344753265,
0.12542641162872314,
0.11846060305833817,
0.11415591090917587,
0.1125187873840332,
0.11151126772165298,
0.10918325185775757,
0.10830927640199661,
0.10822039842605591,
0.10775979608297348,
0.10772040486335754,
0.10725891590118408,
0.1070394366979599... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,670 | test | COc1cc(=O)oc(C(C)C(C)O)c1CO | [M+H-2H2O]+ | null | null | 193.08593 | 60 | null | null | 1,673 | 1,689 | 0.020544 | CCCOCCOCc1ccoc1C(=O)O | 0.137473 | [
"CCCOCCOCc1ccoc1C(=O)O",
"CCCOCCOCc1occc1C(=O)O",
"COCCOCCCc1ccc(O)c(=O)o1",
"COCCOCCCc1cc(O)cc(=O)o1",
"CCCOCCOc1coc(CO)cc1=O",
"C=CC(=O)OCCCOCCOC(=O)C=C",
"COCCCCOc1coc(CO)cc1=O",
"O=C1OCC(COC(=O)C2CCCCC2)O1",
"COCCOCOc1cc(OC)ccc1O",
"CC1CC2OC2CC1OC(=O)CCC(=O)O",
"O=C1OCC(C(=O)OC2CCCCCC2)O1",
... | [
0.13747331500053406,
0.13553042709827423,
0.1352258324623108,
0.13417774438858032,
0.13309575617313385,
0.13273903727531433,
0.13225695490837097,
0.1289997398853302,
0.12742742896080017,
0.12733027338981628,
0.1267722249031067,
0.12669163942337036,
0.12627962231636047,
0.1260254979133606,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,671 | test | COc1cc(=O)oc(C(C)C(C)O)c1CO | [M+H-2H2O]+ | null | null | 193.08593 | 30 | null | null | 1,571 | 1,689 | 0.03015 | CC(=O)OCOC(=O)C1CCC2(C)OC2C1 | 0.121839 | [
"CC(=O)OCOC(=O)C1CCC2(C)OC2C1",
"COc1coc(C2COC(C)(C)O2)c1OC",
"CCOC(=O)C1(C)OC(=O)C2(CCCC2)O1",
"COC(=O)C1(C(=O)OC)CC2CCCC1O2",
"CC1CC2OC2CC1OC(=O)CCC(=O)O",
"O=C1CC(OC2COC3(CCCC3)O2)CO1",
"O=C(O)CCC(=O)OCC1CCC2OC2C1",
"CCOC(=O)C1=CC(COOC)C2OC2C1",
"CCOC(=O)C1(C(=O)OCC)CC2OC2C1",
"COC(=O)C1C(O)C(=... | [
0.12183911353349686,
0.12179404497146606,
0.12109827250242233,
0.11558055877685547,
0.11475103348493576,
0.11456597596406937,
0.11399532854557037,
0.11251773685216904,
0.11174936592578888,
0.11103463917970657,
0.11030974239110947,
0.10968488454818726,
0.10937929153442383,
0.108929201960563... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,672 | test | COc1cc(=O)oc(C(C)C(C)O)c1CO | [M+H-2H2O]+ | null | null | 193.08593 | 20 | null | null | 779 | 1,689 | 0.033076 | COc1coc(C2COC(C)(C)O2)c1OC | 0.127909 | [
"COc1coc(C2COC(C)(C)O2)c1OC",
"CC1C=CC(OC(=O)O)CC2OCOC2C1",
"C1CCC(OC2C3COC(O3)C3OC23)OC1",
"COC1OC2(CCC2=O)C2OC(C)(C)OC12",
"CC1(C=CC(=O)O)COC2(CCCC2)OO1",
"CC(=O)OCOC(=O)C1CCC2(C)OC2C1",
"COC1CC(C2=CCOC2=O)CC(OC)O1",
"COC1(C=O)CC2C=CC(O2)C1(OC)OC",
"COC1CC(=O)CC(=O)OC(C)CC2OC12",
"CCOC(=O)C1(C(=... | [
0.1279085874557495,
0.119685098528862,
0.113339364528656,
0.10986115038394928,
0.10932744294404984,
0.10883772373199463,
0.10878796875476837,
0.10774585604667664,
0.1076643094420433,
0.10728103667497635,
0.10697312653064728,
0.10650742053985596,
0.10601386427879333,
0.1043369323015213,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,673 | test | COc1cc(=O)oc(C(C)C(C)O)c1CO | [M+H]+ | null | null | 229.10705 | 20 | null | null | 641 | 1,689 | 0.018309 | C1CCC(OC2C3COC(O3)C3OC23)OC1 | 0.191095 | [
"C1CCC(OC2C3COC(O3)C3OC23)OC1",
"CC1(C)OC2C(=O)C3OC(C)(C)OC3C2O1",
"CC1(C)OCC2OC3CC(=O)OC3CC2O1",
"COC(=O)C12CCC3(OCCO3)C(C)C1O2",
"COC(=O)C1OC2CC1C1OC(C)(C)OC21",
"CC1(C)OCC2OC(C3OCCO3)=CC2O1",
"CC1(C)OC2COC3(CO)OCC=C3C2O1",
"CC1OCC(C2C(O)CC3OC(=O)CC32)O1",
"COC12CC(OC1=O)C1OC(C)(C)OC1C2",
"COC1(... | [
0.1910952627658844,
0.15183565020561218,
0.14960862696170807,
0.14871756732463837,
0.14765772223472595,
0.14748795330524445,
0.14671123027801514,
0.14642995595932007,
0.145640566945076,
0.14551416039466858,
0.1454997956752777,
0.144642174243927,
0.14441202580928802,
0.14416472613811493,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,674 | test | COc1cc(=O)oc(C(C)C(C)O)c1CO | [M+H]+ | null | null | 229.10705 | 20 | null | null | 809 | 1,689 | 0.014428 | C1CCC(OC2C3COC(O3)C3OC23)OC1 | 0.180198 | [
"C1CCC(OC2C3COC(O3)C3OC23)OC1",
"CC1(C)OC2C(=O)C3OC(C)(C)OC3C2O1",
"COC(=O)C12CCC3(OCCO3)C(C)C1O2",
"COC(=O)C1OC2CC1C1OC(C)(C)OC21",
"CC1(C)OCC2OC3CC(=O)OC3CC2O1",
"CC1(C)OC2COC3(CCCO3)C(=O)C2O1",
"COC1(OC)CC23COCC2CC(O3)C1=O",
"COC12CC(OC1=O)C1OC(C)(C)OC1C2",
"O=C1OCC2(CO)OC3(CO)CCCC12C3",
"COC(=... | [
0.18019846081733704,
0.14754703640937805,
0.14448605477809906,
0.14230382442474365,
0.14201326668262482,
0.1408531814813614,
0.13893434405326843,
0.13853275775909424,
0.1385193169116974,
0.1374499648809433,
0.13718853890895844,
0.1371750384569168,
0.13670256733894348,
0.1364833414554596,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,675 | test | COc1cc(=O)oc(C(C)C(C)O)c1CO | [M+H]+ | null | null | 229.10705 | 60 | null | null | 1,407 | 1,689 | 0.029571 | C1CCC(OC2C3COC(O3)C3OC23)OC1 | 0.14379 | [
"C1CCC(OC2C3COC(O3)C3OC23)OC1",
"CC1(C)OCC2OC(C3OCCO3)=CC2O1",
"CC1CC2OC2CC1OC(=O)CCC(=O)O",
"C=C(C)C(=O)OCC1COC2(CCCO2)O1",
"O=C1CC(OC2COC3(CCCC3)O2)CO1",
"CC(=O)OCOC(=O)C1CCC2(C)OC2C1",
"CC(=O)OC1C2OC2COC12CCCCO2",
"O=C(CO)OCC(=O)OC1CC2CCC1C2",
"CC(=O)OC1C=CC(O)CC2OCOC2C1",
"COC(=O)C1=CC2OCCOC2C... | [
0.14378970861434937,
0.14129935204982758,
0.14102396368980408,
0.14050891995429993,
0.13773013651371002,
0.13676314055919647,
0.13504618406295776,
0.1344955563545227,
0.1336452066898346,
0.13323447108268738,
0.1330951601266861,
0.13285711407661438,
0.13253141939640045,
0.132531076669693,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,676 | test | COc1cc(=O)oc(C(C)C(C)O)c1CO | [M+H]+ | null | null | 229.10705 | 15 | null | null | 1,204 | 1,689 | -0.001334 | CC(=O)CC(=O)OC(=C(C)C(=O)O)C(C)C | 0.105634 | [
"CC(=O)CC(=O)OC(=C(C)C(=O)O)C(C)C",
"CC(=O)CC(=O)OC=C(CC(C)C)C(=O)O",
"CCC(=O)OC(=O)C(C(=O)CC)C(=O)CC",
"CC(=O)C=C(C)C(=O)OCC(C)OC(C)=O",
"CC(C(=O)[O-])C(C)C(=O)C(C)C(C)C(=O)[O-]",
"CC(=O)CC(=O)OCC(C)C=C(C)C(=O)O",
"CCC(=O)C(=O)C=C(C)C(=O)OCCCO",
"CCOC(=O)C(=O)C(=O)CC(=O)CC(C)C",
"CC(=O)CC(=O)OC(C)C... | [
0.10563366115093231,
0.10278771817684174,
0.09632149338722229,
0.09435812383890152,
0.0942472442984581,
0.09413749724626541,
0.09401204437017441,
0.09366056323051453,
0.09359826892614365,
0.09246991574764252,
0.0920892134308815,
0.09107931703329086,
0.08948361873626709,
0.08870840072631836... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,677 | test | COc1cc(=O)oc(C(C)C(C)O)c1CO | [M+H]+ | null | null | 229.10705 | 20 | null | null | 1,127 | 1,689 | 0.001321 | CC(=O)CC(=O)OC(=C(C)C(=O)O)C(C)C | 0.103817 | [
"CC(=O)CC(=O)OC(=C(C)C(=O)O)C(C)C",
"CCC1C(=O)OC2C3OC(C)(C)OC3OC12",
"C1CCC(OC2C3COC(O3)C3OC23)OC1",
"CC(=O)CC(=O)OC=C(CC(C)C)C(=O)O",
"COC1OC(OC)C2C(=O)OC3CC1C2C3",
"COC1OC2C(=O)CCC23OC(C)(C)OC13",
"CCC(=O)OC(=O)C(C(=O)CC)C(=O)CC",
"CC1(C)OC2C(=O)C3OC(C)(C)OC3C2O1",
"CCOC(=O)C12CC(C(=O)O)(C1)OC2(C)... | [
0.10381664335727692,
0.10155154764652252,
0.09970260411500931,
0.09866747260093689,
0.09552887082099915,
0.09427480399608612,
0.09358850866556168,
0.09298968315124512,
0.09255807101726532,
0.09166283160448074,
0.09128814190626144,
0.09127894043922424,
0.09001506865024567,
0.089978106319904... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,678 | test | COc1cc(=O)oc(C(C)C(C)O)c1CO | [M+H]+ | null | null | 229.10705 | 60 | null | null | 1,407 | 1,689 | 0.029573 | C1CCC(OC2C3COC(O3)C3OC23)OC1 | 0.143792 | [
"C1CCC(OC2C3COC(O3)C3OC23)OC1",
"CC1(C)OCC2OC(C3OCCO3)=CC2O1",
"CC1CC2OC2CC1OC(=O)CCC(=O)O",
"C=C(C)C(=O)OCC1COC2(CCCO2)O1",
"O=C1CC(OC2COC3(CCCC3)O2)CO1",
"CC(=O)OCOC(=O)C1CCC2(C)OC2C1",
"CC(=O)OC1C2OC2COC12CCCCO2",
"O=C(CO)OCC(=O)OC1CC2CCC1C2",
"CC(=O)OC1C=CC(O)CC2OCOC2C1",
"COC(=O)C1=CC2OCCOC2C... | [
0.14379164576530457,
0.1412985920906067,
0.1410234272480011,
0.14050836861133575,
0.1377304494380951,
0.13676443696022034,
0.13504420220851898,
0.13449504971504211,
0.13364525139331818,
0.133232980966568,
0.13309217989444733,
0.1328541338443756,
0.13253085315227509,
0.13252830505371094,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,679 | test | COc1cc(=O)oc(C(C)C(C)O)c1CO | [M+H]+ | null | null | 229.10705 | 15 | null | null | 1,194 | 1,689 | -0.001459 | CC(=O)CC(=O)OC(=C(C)C(=O)O)C(C)C | 0.10543 | [
"CC(=O)CC(=O)OC(=C(C)C(=O)O)C(C)C",
"CC(=O)CC(=O)OC=C(CC(C)C)C(=O)O",
"CCC(=O)OC(=O)C(C(=O)CC)C(=O)CC",
"CC(=O)C=C(C)C(=O)OCC(C)OC(C)=O",
"CC(C(=O)[O-])C(C)C(=O)C(C)C(C)C(=O)[O-]",
"CC(=O)CC(=O)OCC(C)C=C(C)C(=O)O",
"CCC(=O)C(=O)C=C(C)C(=O)OCCCO",
"CCOC(=O)C(=O)C(=O)CC(=O)CC(C)C",
"CC(=O)CC(=O)OC(C)C... | [
0.10543039441108704,
0.10265190899372101,
0.0962325856089592,
0.0942019373178482,
0.09418155252933502,
0.094058096408844,
0.09374965727329254,
0.09354399889707565,
0.09347414970397949,
0.0923452079296112,
0.09205852448940277,
0.09089872241020203,
0.08924263715744019,
0.08867338299751282,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,680 | test | COc1cc(=O)oc(C(C)C(C)O)c1CO | [M+H]+ | null | null | 229.10705 | 20 | null | null | 1,122 | 1,689 | 0.001203 | CC(=O)CC(=O)OC(=C(C)C(=O)O)C(C)C | 0.103613 | [
"CC(=O)CC(=O)OC(=C(C)C(=O)O)C(C)C",
"CCC1C(=O)OC2C3OC(C)(C)OC3OC12",
"C1CCC(OC2C3COC(O3)C3OC23)OC1",
"CC(=O)CC(=O)OC=C(CC(C)C)C(=O)O",
"COC1OC(OC)C2C(=O)OC3CC1C2C3",
"COC1OC2C(=O)CCC23OC(C)(C)OC13",
"CCC(=O)OC(=O)C(C(=O)CC)C(=O)CC",
"CC1(C)OC2C(=O)C3OC(C)(C)OC3C2O1",
"CCOC(=O)C12CC(C(=O)O)(C1)OC2(C)... | [
0.10361293703317642,
0.10135990381240845,
0.09930763393640518,
0.09853290021419525,
0.09494303911924362,
0.09401080012321472,
0.09349976480007172,
0.09249472618103027,
0.09225159883499146,
0.09115105867385864,
0.0909428521990776,
0.0908905416727066,
0.0899013802409172,
0.08989350497722626,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,681 | test | COc1cc(=O)oc(C(C)C(C)O)c1CO | [M+Na]+ | null | null | 251.08899 | 20 | null | null | 1,687 | 1,689 | -0.002828 | CCOC1C(O)C2CC1C(C(=O)O)C2C=O | 0.126024 | [
"CCOC1C(O)C2CC1C(C(=O)O)C2C=O",
"O=C(O)C(=O)CC1CCC2(CC1)OCCO2",
"C1CO1.OCc1ccc(O)c(CO)c1CO",
"O=C(O)C1CC(O)C(=C(O)C2CC2)C(O)C1",
"COC(C)=O.Cc1ccc(C2OCCO2)o1",
"COC1OC(OC)C2C(=O)OC3CC1C2C3",
"COC1CC2CCC1C(C(=O)O)C2C(=O)O",
"O=C(O)CC(=O)C1CCC2(CC1)OCCO2",
"O=C(O)C(C(O)O)C(O)C1CC2C=CC1C2",
"O=C(O)CC1... | [
0.1260242760181427,
0.11638514697551727,
0.11339512467384338,
0.11273838579654694,
0.11202973127365112,
0.11019785702228546,
0.11019717156887054,
0.10996575653553009,
0.10889364033937454,
0.10845784842967987,
0.10779255628585815,
0.1073550134897232,
0.10631704330444336,
0.10618942230939865... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,682 | test | COc1cc(=O)oc(C(C)C(C)O)c1CO | [M+Na]+ | null | null | 251.08899 | 20 | null | null | 1,399 | 1,689 | -0.006225 | CCOC1C(O)C2CC1C(C(=O)O)C2C=O | 0.141659 | [
"CCOC1C(O)C2CC1C(C(=O)O)C2C=O",
"O=C(O)CC1C2COCC1CC(C(=O)O)C2",
"COC(=O)C1CC2OCC1CC2OC(C)=O",
"COC1CC2CCC1C(C(=O)O)C2C(=O)O",
"COC(=O)C1=COC(O)C2C1CC(O)C2C",
"COC12CC3OCCCC3OC1CC(=O)O2",
"CC(=O)OC1CCC2(CC2OC(C)=O)OC1",
"CCC1(C(=O)O)CC2OC2CC1C(=O)OC",
"CC(=O)OC1C(C)OC2CC2C1OC(C)=O",
"COC(=O)C1C2C=C... | [
0.14165908098220825,
0.1265808343887329,
0.1251998394727707,
0.12080720067024231,
0.12029486894607544,
0.12003085017204285,
0.1191638857126236,
0.11901545524597168,
0.11846274137496948,
0.11806507408618927,
0.11798015236854553,
0.11649935692548752,
0.11597399413585663,
0.11587134003639221,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,683 | test | COc1cc(=O)oc(C(C)C(C)O)c1CO | [M+Na]+ | null | null | 251.08899 | 60 | null | null | 1,687 | 1,689 | 0.002478 | C=C(COCC(=CCCC)C(=O)O)C(=O)O | 0.129929 | [
"C=C(COCC(=CCCC)C(=O)O)C(=O)O",
"O=C(O)C(=O)CC1CCC2(CC1)OCCO2",
"CC(=CC(=CCCCCO)C(=O)O)C(=O)O",
"C=CC(=O)COCC(O)COCC(=O)C=C",
"COc1cc(OCCO)cc(OC)c1OC",
"COCOCc1cc(CO)c(O)c(CO)c1",
"OCOCCc1cc(CO)c(O)c(CO)c1",
"C=C(C)C(=O)OCCOC(=O)C(=C)C.C=O",
"CCC(=O)C(=O)OCCCC=C(C)C(=O)O",
"O=C(O)CC(=O)C1CCC2(CC1)... | [
0.12992912530899048,
0.11523251235485077,
0.11110645532608032,
0.10767953842878342,
0.10565822571516037,
0.10532104969024658,
0.10495050251483917,
0.10440677404403687,
0.10425300896167755,
0.10422249138355255,
0.10410970449447632,
0.10368341952562332,
0.10353600233793259,
0.103231638669967... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,684 | test | COc1cc(=O)oc(C(C)C(C)O)c1CO | [M+Na]+ | null | null | 251.08899 | 30 | null | null | 1,685 | 1,689 | -0.022189 | CCOC1C(O)C2CC1C(C(=O)O)C2C=O | 0.092908 | [
"CCOC1C(O)C2CC1C(C(=O)O)C2C=O",
"C=C(COCC(=CCCC)C(=O)O)C(=O)O",
"O=C(O)C(=O)CC1CCC2(CC1)OCCO2",
"CCCCCCCC(=O)C(=O)C(=O)C(=O)O",
"COC(=O)C(=O)C(C(C)=O)C(=O)C(C)(C)C",
"C#CC1OC(OC)C2OC(C)(C)OC2C1O",
"C1CO1.OCc1ccc(O)c(CO)c1CO",
"CC=CC1OC2C(C)OC(=O)C2C(O)C1O",
"CCC(=O)C(C(=O)O)(C(=O)CC)C(=O)CC",
"O=C... | [
0.09290753304958344,
0.08587086945772171,
0.07987891882658005,
0.07796116918325424,
0.07727307826280594,
0.07661519944667816,
0.0765409916639328,
0.07462579011917114,
0.07254330068826675,
0.0723225399851799,
0.07118352502584457,
0.07062678784132004,
0.07013317942619324,
0.07009302824735641... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,685 | test | COc1cc(=O)oc(C(C)C(C)O)c1CO | [M+Na]+ | null | null | 251.08899 | 20 | null | null | 1,319 | 1,689 | -0.010958 | CCOC1C(O)C2CC1C(C(=O)O)C2C=O | 0.12525 | [
"CCOC1C(O)C2CC1C(C(=O)O)C2C=O",
"O=C(O)CC1C2COCC1CC(C(=O)O)C2",
"COC(=O)C1CC2OCC1CC2OC(C)=O",
"CC(=O)OC1CCC2(CC2OC(C)=O)OC1",
"COC(C)=O.Cc1ccc(C2OCCO2)o1",
"CC(=O)OC1C(C)OC2CC2C1OC(C)=O",
"CC1(C)OC(CO)C(C(O)c2ccco2)O1",
"CC(=O)OCC1(COC(C)=O)CC2OC2C1",
"COC12CC3OCCCC3OC1CC(=O)O2",
"COC(=O)C1C2C=CC(... | [
0.12524966895580292,
0.11617441475391388,
0.11563993245363235,
0.11032996326684952,
0.10915052890777588,
0.1086108386516571,
0.10846669226884842,
0.1081995815038681,
0.1077941358089447,
0.10744825005531311,
0.10735279321670532,
0.10513010621070862,
0.10452161729335785,
0.10363860428333282,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,686 | test | CC(C)(C)OC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O | [M-H]- | null | null | 254.11463 | 20 | null | null | 2,713 | 4,012 | 0.019696 | CC(C)(C)OC(=O)N1CCn2c(c(O)[nH]c2=O)C1 | 0.113394 | [
"CC(C)(C)OC(=O)N1CCn2c(c(O)[nH]c2=O)C1",
"CCc1cn(C2CNCC(CO)O2)c(=O)[nH]c1=O",
"CCc1cn(C2CCC(CO)O2)c(=O)n(N)c1=O",
"Cn1c(O)c(CN2CCOCC2)c(=O)n(C)c1=O",
"Cc1cn(C2CC(CN)C(CO)O2)c(=O)[nH]c1=O",
"CC(C)(C)OC(=O)NC1Cc2c(O)[nH]c(=O)n2C1",
"C=CO.Nc1ccn(C2CCC(CO)O2)c(=O)n1",
"NNC(=O)c1cc(COCC2CCCCO2)on1",
"Cc1... | [
0.11339407414197922,
0.10785751044750214,
0.10695120692253113,
0.10549289733171463,
0.1047762781381607,
0.10392201691865921,
0.10343027114868164,
0.10323324799537659,
0.10217629373073578,
0.10143479704856873,
0.10142484307289124,
0.10130900889635086,
0.10126056522130966,
0.1002653688192367... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,687 | test | CC(C)(C)OC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O | [M-H]- | null | null | 254.11463 | 30 | null | null | 2,467 | 4,012 | -0.030378 | COCCOCCCOC(=O)c1nccnc1N | 0.040179 | [
"COCCOCCCOC(=O)c1nccnc1N",
"COCCCOCCOC(=O)c1nccnc1N",
"COCCOCCCNc1cc([N+](=O)[O-])ccn1",
"COCCOCCCNc1ccc([N+](=O)[O-])cn1",
"COC(=O)c1cncnc1NCCCOCCO",
"COCCOCCCNc1cncc(C(=O)O)n1",
"COCCOCCNc1cc(C(=O)O)c(N)cn1",
"CCCCOCCOc1ccc([N+](=O)[O-])c(N)n1",
"NCCNCCNC(=O)c1cc(O)c(O)c(O)c1",
"COCCOCCNc1ccc([N... | [
0.0401792973279953,
0.040138449519872665,
0.03982113301753998,
0.032914843410253525,
0.031115904450416565,
0.031114403158426285,
0.029076719656586647,
0.028928223997354507,
0.02892415225505829,
0.028218915686011314,
0.02742307260632515,
0.02730482816696167,
0.026975777000188828,
0.02696410... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,688 | test | CC(C)(C)OC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O | [M+H]+ | null | null | 256.12918 | 20 | null | null | 1,586 | 4,012 | 0.04333 | COC(CNC(=O)c1cc2n(n1)CCCO2)OC | 0.113251 | [
"COC(CNC(=O)c1cc2n(n1)CCCO2)OC",
"CC(CO)(CO)NC(=O)c1cc2n(n1)CCCO2",
"CC(=O)N1CCN(C(=O)CN2CCOC2=O)CC1",
"C1COC(Cc2nc(C3COCCO3)no2)CN1",
"CN1CCN(C(=O)N(CC(=O)O)C2CC2)CC1=O",
"CCc1nc(CN(C)C2COCC2C(=O)O)no1",
"NC(=O)C1CCN(C(=O)CN2CCOC2=O)CC1",
"COC(=O)C(C)(O)Cn1nc2n(c1=O)CCCC2",
"CN1CCOC(CCNC(=O)c2c[nH]... | [
0.1132509633898735,
0.11170829087495804,
0.10807477682828903,
0.10801337659358978,
0.10699901729822159,
0.10472232103347778,
0.10414861142635345,
0.10385705530643463,
0.10345890372991562,
0.10309702157974243,
0.10278872400522232,
0.10257730633020401,
0.10242441296577454,
0.1020659655332565... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,689 | test | CC(C)(C)OC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O | [M+H]+ | null | null | 256.12918 | 20 | null | null | 1,440 | 4,012 | 0.040047 | COC(CNC(=O)c1cc2n(n1)CCCO2)OC | 0.105451 | [
"COC(CNC(=O)c1cc2n(n1)CCCO2)OC",
"CC(=O)N1CCN(C(=O)CN2CCOC2=O)CC1",
"CC(CO)(CO)NC(=O)c1cc2n(n1)CCCO2",
"CCc1nc(CN(C)C2COCC2C(=O)O)no1",
"NC(=O)C1CCN(C(=O)CN2CCOC2=O)CC1",
"CN1CCOC(CCNC(=O)c2c[nH]c(=O)o2)C1",
"CN1CCN(C(=O)N(CC(=O)O)C2CC2)CC1=O",
"C1COC(Cc2nc(C3COCCO3)no2)CN1",
"CCCN1CCOC(c2noc(CC(=O)... | [
0.10545055568218231,
0.10281173139810562,
0.10184132307767868,
0.10010740906000137,
0.09917553514242172,
0.09884997457265854,
0.0976775586605072,
0.0972091555595398,
0.0964055061340332,
0.09623239934444427,
0.0962202176451683,
0.09619053453207016,
0.09611296653747559,
0.0958654060959816,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,690 | test | CC(C)(C)OC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O | [M+H]+ | null | null | 256.12918 | 60 | null | null | 1,294 | 4,012 | 0.049265 | CC(CO)(CO)NC(=O)c1cc2n(n1)CCCO2 | 0.10543 | [
"CC(CO)(CO)NC(=O)c1cc2n(n1)CCCO2",
"COC(CNC(=O)c1cc2n(n1)CCCO2)OC",
"CC(=O)N1CCN(C(=O)CN2CCOC2=O)CC1",
"C=CC(=O)OCC(=O)NN(CC)C(=O)N=C(C)C",
"NC(=O)C1CCN(C(=O)CN2CCOC2=O)CC1",
"CCCN1CCOC(c2noc(CC(=O)O)n2)C1",
"C=CC(=O)NCNC(=O)C=C.C=CC(=O)NCO",
"C#CCN(CC(=O)O)C(=O)N(C)CC(=O)N(C)C",
"CN1CCN(C(=O)N(CC(=... | [
0.10543021559715271,
0.1050921306014061,
0.10226345807313919,
0.10052482783794403,
0.09745334833860397,
0.0969734638929367,
0.09654034674167633,
0.095908522605896,
0.09569618105888367,
0.09446889162063599,
0.09438231587409973,
0.09432975202798843,
0.09411197900772095,
0.09410960227251053,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,691 | test | CC(C)(C)OC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O | [M+H]+ | null | null | 256.12918 | 15 | null | null | 1,461 | 4,012 | 0.029002 | CCc1nc(CN(C)C2COCC2C(=O)O)no1 | 0.11206 | [
"CCc1nc(CN(C)C2COCC2C(=O)O)no1",
"OCC1OC(c2nc3n(n2)CCCC3)C(O)C1O",
"CCc1nnc(CN(C)C2COCC2C(=O)O)o1",
"COCc1cc(C(=O)NC2CNCC2OC)no1",
"NC(=O)C(O)CNC(=O)C1CC(=O)N(C2CC2)C1",
"CC1CCN(C(=O)N2CC(=O)NCC2C(=O)O)C1",
"CC1C(O)N(c2cc(C(C)(C)O)on2)C(=O)N1C",
"CC(O)(Cn1nc2n(c1=O)CCCCC2)C(=O)O",
"COCc1cc(C(=O)N(C)... | [
0.11206009238958359,
0.10709232091903687,
0.10681663453578949,
0.10433593392372131,
0.10345964878797531,
0.1027328372001648,
0.10198560357093811,
0.10173671692609787,
0.10124094784259796,
0.1008247509598732,
0.10033363103866577,
0.09890224039554596,
0.09867515414953232,
0.0985938012599945,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,692 | test | CC(C)(C)OC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O | [M+H]+ | null | null | 256.12918 | 20 | null | null | 1,384 | 4,012 | 0.031857 | CCc1nc(CN(C)C2COCC2C(=O)O)no1 | 0.097335 | [
"CCc1nc(CN(C)C2COCC2C(=O)O)no1",
"C#CCC(NC(=O)NC(C)C(=O)N(C)C)C(=O)O",
"OCC1OC(c2nc3n(n2)CCCC3)C(O)C1O",
"CN1CCOC(CCNC(=O)c2c[nH]c(=O)o2)C1",
"CC(CC#N)N(C)C(=O)NC(=O)CCCC(=O)O",
"CC(C#N)CN(C)C(=O)NC(=O)CCCC(=O)O",
"C#CCN(CC(=O)O)C(=O)NC(C)C(=O)N(C)C",
"CC(=O)N1CCN(C(=O)CN2CCOC2=O)CC1",
"NC(=O)C(O)CN... | [
0.09733450412750244,
0.09414878487586975,
0.09382960200309753,
0.09278217703104019,
0.09271915256977081,
0.09254898875951767,
0.09251774102449417,
0.09184511750936508,
0.09161696583032608,
0.09133971482515335,
0.09090761840343475,
0.09065407514572144,
0.09024480730295181,
0.090115889906883... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,693 | test | CCOCCCNC(=S)NNC(=O)c1nn(C)cc1Cl | [M-H]- | null | null | 318.0797 | 20 | null | null | 59 | 84 | 0.01487 | CS(=O)(=O)N1CCN(CC1)CC2=C(C=CC(=N2)NN)Cl | 0.088842 | [
"CS(=O)(=O)N1CCN(CC1)CC2=C(C=CC(=N2)NN)Cl",
"C[NH+]1C2=C(N=C1SCCCN)N(C(=O)N(C2=O)C)C.[Cl-]",
"CNC1=C(C=C(C=N1)S(=O)(=O)NN2CCN(CC2)C)Cl",
"CCS(=O)(=O)N1CCN(CC1)C2=C(C(=NC=N2)Cl)NC",
"CCN1C2=C(C(=N1)C)N=C(N2CCNS(=O)(=O)C)CCl",
"CC1CN(C(CN1S(=O)(=O)C)C)C2=NC(=C(N=N2)Cl)C",
"CN1C(=C(C=N1)Cl)S(=O)(=O)N2CC(C2... | [
0.08884231746196747,
0.07251118123531342,
0.07246696203947067,
0.06455609202384949,
0.057669539004564285,
0.05658963695168495,
0.05598168447613716,
0.05573021247982979,
0.053928472101688385,
0.05276928097009659,
0.05191883072257042,
0.05105516314506531,
0.05086921155452728,
0.0487565472722... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,694 | test | CCOCCCNC(=S)NNC(=O)c1nn(C)cc1Cl | [M-H]- | null | null | 318.0797 | 20 | null | null | 77 | 84 | 0.010413 | CS(=O)(=O)N1CCN(CC1)CC2=C(C=CC(=N2)NN)Cl | 0.09989 | [
"CS(=O)(=O)N1CCN(CC1)CC2=C(C=CC(=N2)NN)Cl",
"C[NH+]1C2=C(N=C1SCCCN)N(C(=O)N(C2=O)C)C.[Cl-]",
"CNC1=C(C=C(C=N1)S(=O)(=O)NN2CCN(CC2)C)Cl",
"CCS(=O)(=O)N1CCN(CC1)C2=C(C(=NC=N2)Cl)NC",
"CN1C(=C(C=N1)Cl)S(=O)(=O)N2CC(C2)N3CCNCC3",
"CN1CCCN(CC1)S(=O)(=O)C2=CC(=C(N=C2)NN)Cl",
"CN1C(=C(C=N1)Cl)S(=O)(=O)N2CCN(CC... | [
0.09989040344953537,
0.08377011120319366,
0.08369021862745285,
0.07680292427539825,
0.07254203408956528,
0.07069569826126099,
0.07065579295158386,
0.07059615105390549,
0.06968368589878082,
0.0673346146941185,
0.06576912850141525,
0.06510690599679947,
0.06438680738210678,
0.0633034408092498... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,695 | test | CCOCCCNC(=S)NNC(=O)c1nn(C)cc1Cl | [M-H]- | null | null | 318.0797 | 60 | null | null | 53 | 84 | 0.024115 | CS(=O)(=O)N1CCN(CC1)CC2=C(C=CC(=N2)NN)Cl | 0.092052 | [
"CS(=O)(=O)N1CCN(CC1)CC2=C(C=CC(=N2)NN)Cl",
"CNC1=C(C=C(C=N1)S(=O)(=O)NN2CCN(CC2)C)Cl",
"CCS(=O)(=O)N1CCN(CC1)C2=C(C(=NC=N2)Cl)NC",
"C[NH+]1C2=C(N=C1SCCCN)N(C(=O)N(C2=O)C)C.[Cl-]",
"CCN1C2=C(C(=N1)C)N=C(N2CCNS(=O)(=O)C)CCl",
"CN1C(=C(C=N1)Cl)S(=O)(=O)N2CC(C2)N3CCNCC3",
"CN1CCCN(CC1)S(=O)(=O)C2=CC(=C(N=C... | [
0.09205232560634613,
0.07265700399875641,
0.06537188589572906,
0.06507697701454163,
0.06298927962779999,
0.06139076501131058,
0.05959225073456764,
0.058222394436597824,
0.054274752736091614,
0.053982559591531754,
0.0534093901515007,
0.05224533751606941,
0.05220922827720642,
0.0517986789345... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,696 | test | CCOCCCNC(=S)NNC(=O)c1nn(C)cc1Cl | [M-H]- | null | null | 318.0797 | 30 | null | null | 78 | 84 | 0.008337 | CS(=O)(=O)N1CCN(CC1)CC2=C(C=CC(=N2)NN)Cl | 0.102759 | [
"CS(=O)(=O)N1CCN(CC1)CC2=C(C=CC(=N2)NN)Cl",
"C[NH+]1C2=C(N=C1SCCCN)N(C(=O)N(C2=O)C)C.[Cl-]",
"CNC1=C(C=C(C=N1)S(=O)(=O)NN2CCN(CC2)C)Cl",
"CCS(=O)(=O)N1CCN(CC1)C2=C(C(=NC=N2)Cl)NC",
"CN1C(=C(C=N1)Cl)S(=O)(=O)N2CC(C2)N3CCNCC3",
"CCN1C2=C(C(=N1)C)N=C(N2CCNS(=O)(=O)C)CCl",
"CN1C(=C(C=N1)Cl)S(=O)(=O)N2CCN(CC... | [
0.10275865346193314,
0.08653698116540909,
0.08390800654888153,
0.08123216778039932,
0.0793117880821228,
0.07789081335067749,
0.07691135257482529,
0.07658936828374863,
0.07303639501333237,
0.07301837205886841,
0.07299258559942245,
0.0712566003203392,
0.06882578134536743,
0.06811633706092834... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,697 | test | CCOCCCNC(=S)NNC(=O)c1nn(C)cc1Cl | [M-H]- | null | null | 318.0797 | 20 | null | null | 77 | 84 | 0.000472 | CS(=O)(=O)N1CCN(CC1)CC2=C(C=CC(=N2)NN)Cl | 0.09177 | [
"CS(=O)(=O)N1CCN(CC1)CC2=C(C=CC(=N2)NN)Cl",
"C[NH+]1C2=C(N=C1SCCCN)N(C(=O)N(C2=O)C)C.[Cl-]",
"CNC1=C(C=C(C=N1)S(=O)(=O)NN2CCN(CC2)C)Cl",
"CCS(=O)(=O)N1CCN(CC1)C2=C(C(=NC=N2)Cl)NC",
"CN1C(=C(C=N1)Cl)S(=O)(=O)N2CC(C2)N3CCNCC3",
"CN1C(=C(C=N1)Cl)S(=O)(=O)N2CCN(CC2)C3CNC3",
"CCN1C2=C(C(=N1)C)N=C(N2CCNS(=O)(... | [
0.09176988899707794,
0.07792876660823822,
0.07431209087371826,
0.073808453977108,
0.07089580595493317,
0.06877154111862183,
0.06689148396253586,
0.06639468669891357,
0.06428778916597366,
0.06308595836162567,
0.06276774406433105,
0.06114866957068443,
0.061142295598983765,
0.0604240931570529... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,698 | test | CCOCCCNC(=S)NNC(=O)c1nn(C)cc1Cl | [M-H]- | null | null | 318.0797 | 20 | null | null | 77 | 84 | 0.000477 | CS(=O)(=O)N1CCN(CC1)CC2=C(C=CC(=N2)NN)Cl | 0.092335 | [
"CS(=O)(=O)N1CCN(CC1)CC2=C(C=CC(=N2)NN)Cl",
"C[NH+]1C2=C(N=C1SCCCN)N(C(=O)N(C2=O)C)C.[Cl-]",
"CNC1=C(C=C(C=N1)S(=O)(=O)NN2CCN(CC2)C)Cl",
"CCS(=O)(=O)N1CCN(CC1)C2=C(C(=NC=N2)Cl)NC",
"CN1C(=C(C=N1)Cl)S(=O)(=O)N2CC(C2)N3CCNCC3",
"CN1C(=C(C=N1)Cl)S(=O)(=O)N2CCN(CC2)C3CNC3",
"CCN1C2=C(C(=N1)C)N=C(N2CCNS(=O)(... | [
0.09233510494232178,
0.07860137522220612,
0.07498708367347717,
0.07433857768774033,
0.07150174677371979,
0.06939467042684555,
0.06745997071266174,
0.06700487434864044,
0.0648917481303215,
0.06379668414592743,
0.06341080367565155,
0.061823971569538116,
0.061739690601825714,
0.06091608852148... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,699 | test | CCOCCCNC(=S)NNC(=O)c1nn(C)cc1Cl | [M-H]- | null | null | 318.0797 | 30 | null | null | 78 | 84 | 0.008395 | CS(=O)(=O)N1CCN(CC1)CC2=C(C=CC(=N2)NN)Cl | 0.102975 | [
"CS(=O)(=O)N1CCN(CC1)CC2=C(C=CC(=N2)NN)Cl",
"C[NH+]1C2=C(N=C1SCCCN)N(C(=O)N(C2=O)C)C.[Cl-]",
"CNC1=C(C=C(C=N1)S(=O)(=O)NN2CCN(CC2)C)Cl",
"CCS(=O)(=O)N1CCN(CC1)C2=C(C(=NC=N2)Cl)NC",
"CN1C(=C(C=N1)Cl)S(=O)(=O)N2CC(C2)N3CCNCC3",
"CCN1C2=C(C(=N1)C)N=C(N2CCNS(=O)(=O)C)CCl",
"CN1C(=C(C=N1)Cl)S(=O)(=O)N2CCN(CC... | [
0.10297519713640213,
0.08679917454719543,
0.08417167514562607,
0.08139975368976593,
0.07948233187198639,
0.07804928719997406,
0.07709234207868576,
0.07677749544382095,
0.0732221007347107,
0.07320347428321838,
0.07317392528057098,
0.0715077742934227,
0.0689944252371788,
0.06824767589569092,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,700 | test | CCOCCCNC(=S)NNC(=O)c1nn(C)cc1Cl | [M-H]- | null | null | 318.0797 | 60 | null | null | 51 | 84 | 0.025166 | CS(=O)(=O)N1CCN(CC1)CC2=C(C=CC(=N2)NN)Cl | 0.093237 | [
"CS(=O)(=O)N1CCN(CC1)CC2=C(C=CC(=N2)NN)Cl",
"CNC1=C(C=C(C=N1)S(=O)(=O)NN2CCN(CC2)C)Cl",
"C[NH+]1C2=C(N=C1SCCCN)N(C(=O)N(C2=O)C)C.[Cl-]",
"CCS(=O)(=O)N1CCN(CC1)C2=C(C(=NC=N2)Cl)NC",
"CCN1C2=C(C(=N1)C)N=C(N2CCNS(=O)(=O)C)CCl",
"CN1C(=C(C=N1)Cl)S(=O)(=O)N2CC(C2)N3CCNCC3",
"CN1CCCN(CC1)S(=O)(=O)C2=CC(=C(N=C... | [
0.09323705732822418,
0.07409012317657471,
0.06645418703556061,
0.0657879114151001,
0.06313499808311462,
0.061196669936180115,
0.060084011405706406,
0.0581786073744297,
0.05547872558236122,
0.05462474003434181,
0.05439630523324013,
0.0527978353202343,
0.052207957953214645,
0.051807206124067... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,701 | test | CCOCCCNC(=S)NNC(=O)c1nn(C)cc1Cl | [M+H]+ | null | null | 320.09425 | 20 | null | null | 77 | 84 | 0.017785 | CS(=O)(=O)N1CCN(CC1)CC2=C(C=CC(=N2)NN)Cl | 0.109688 | [
"CS(=O)(=O)N1CCN(CC1)CC2=C(C=CC(=N2)NN)Cl",
"CNC1=C(C=C(C=N1)S(=O)(=O)NN2CCN(CC2)C)Cl",
"C[NH+]1C2=C(N=C1SCCCN)N(C(=O)N(C2=O)C)C.[Cl-]",
"CN1C(=C(C=N1)Cl)S(=O)(=O)N2CC(C2)N3CCNCC3",
"CCN1C2=C(C(=N1)C)N=C(N2CCNS(=O)(=O)C)CCl",
"CN1C(=C(C=N1)Cl)S(=O)(=O)N2CCN(CC2)C3CNC3",
"CCS(=O)(=O)N1CCN(CC1)C2=C(C(=NC=... | [
0.10968846827745438,
0.09166257828474045,
0.08961916714906693,
0.08875380456447601,
0.08643875271081924,
0.08571171015501022,
0.08508354425430298,
0.08493614941835403,
0.08141899108886719,
0.07987219095230103,
0.07962455600500107,
0.07711651176214218,
0.0759846493601799,
0.0748845040798187... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,702 | test | CCOCCCNC(=S)NNC(=O)c1nn(C)cc1Cl | [M+H]+ | null | null | 320.09425 | 20 | null | null | 78 | 84 | 0.010161 | CS(=O)(=O)N1CCN(CC1)CC2=C(C=CC(=N2)NN)Cl | 0.102783 | [
"CS(=O)(=O)N1CCN(CC1)CC2=C(C=CC(=N2)NN)Cl",
"C[NH+]1C2=C(N=C1SCCCN)N(C(=O)N(C2=O)C)C.[Cl-]",
"CN1C(=C(C=N1)Cl)S(=O)(=O)N2CC(C2)N3CCNCC3",
"CNC1=C(C=C(C=N1)S(=O)(=O)NN2CCN(CC2)C)Cl",
"CN1C(=C(C=N1)Cl)S(=O)(=O)N2CCN(CC2)C3CNC3",
"CCN1C2=C(C(=N1)C)N=C(N2CCNS(=O)(=O)C)CCl",
"CCS(=O)(=O)N1CCN(CC1)C2=C(C(=NC=... | [
0.10278314352035522,
0.08714726567268372,
0.08675463497638702,
0.08538743108510971,
0.08357419818639755,
0.08279558271169662,
0.08217228204011917,
0.08048537373542786,
0.07878169417381287,
0.07643608748912811,
0.07630841434001923,
0.074864961206913,
0.0727272629737854,
0.07208266854286194,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,703 | test | CCOCCCNC(=S)NNC(=O)c1nn(C)cc1Cl | [M+H]+ | null | null | 320.09425 | 60 | null | null | 79 | 84 | 0.02429 | CS(=O)(=O)N1CCN(CC1)CC2=C(C=CC(=N2)NN)Cl | 0.117665 | [
"CS(=O)(=O)N1CCN(CC1)CC2=C(C=CC(=N2)NN)Cl",
"CNC1=C(C=C(C=N1)S(=O)(=O)NN2CCN(CC2)C)Cl",
"CCN1C2=C(C(=N1)C)N=C(N2CCNS(=O)(=O)C)CCl",
"CN1C(=C(C=N1)Cl)S(=O)(=O)N2CC(C2)N3CCNCC3",
"CN1CCCN(CC1)S(=O)(=O)C2=CC(=C(N=C2)NN)Cl",
"CCS(=O)(=O)N1CCN(CC1)C2=C(C(=NC=N2)Cl)NC",
"CN1C(=C(C=N1)Cl)S(=O)(=O)N2CCN(CC2)C3C... | [
0.11766521632671356,
0.09660091251134872,
0.09404099732637405,
0.09398399293422699,
0.09211817383766174,
0.09083107858896255,
0.09014908969402313,
0.08870668709278107,
0.08589423447847366,
0.08584703505039215,
0.08481927961111069,
0.08454492688179016,
0.08362558484077454,
0.082122899591922... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,704 | test | CCOCCCNC(=S)NNC(=O)c1nn(C)cc1Cl | [M+H]+ | null | null | 320.09425 | 15 | null | null | 78 | 84 | -0.011746 | C[NH+]1C2=C(N=C1SCCCN)N(C(=O)N(C2=O)C)C.[Cl-] | 0.079665 | [
"C[NH+]1C2=C(N=C1SCCCN)N(C(=O)N(C2=O)C)C.[Cl-]",
"CS(=O)(=O)N1CCN(CC1)CC2=C(C=CC(=N2)NN)Cl",
"CN1C(=C(C=N1)Cl)S(=O)(=O)N2CC(C2)N3CCNCC3",
"C1CC(CN(C1)S(=O)(=O)N2CCN3C=NN=C3C2)CCl",
"CN1C(=C(C=N1)Cl)S(=O)(=O)N2CCN(CC2)C3CNC3",
"C1CCN(C(C1)CCl)S(=O)(=O)N2CCN3C=NN=C3C2",
"C1CN(CCC1CCl)S(=O)(=O)N2CCN3C=NN=C... | [
0.07966463267803192,
0.07267995178699493,
0.0703582912683487,
0.06921527534723282,
0.06821142137050629,
0.06648211926221848,
0.06605039536952972,
0.06326942890882492,
0.0608057975769043,
0.06053154170513153,
0.0600808821618557,
0.058454595506191254,
0.0578916035592556,
0.05784756317734718,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,705 | test | CCOCCCNC(=S)NNC(=O)c1nn(C)cc1Cl | [M+H]+ | null | null | 320.09425 | 20 | null | null | 79 | 84 | -0.00524 | C[NH+]1C2=C(N=C1SCCCN)N(C(=O)N(C2=O)C)C.[Cl-] | 0.086062 | [
"C[NH+]1C2=C(N=C1SCCCN)N(C(=O)N(C2=O)C)C.[Cl-]",
"CS(=O)(=O)N1CCN(CC1)CC2=C(C=CC(=N2)NN)Cl",
"CN1C(=C(C=N1)Cl)S(=O)(=O)N2CC(C2)N3CCNCC3",
"C1CC(CN(C1)S(=O)(=O)N2CCN3C=NN=C3C2)CCl",
"CN1C(=C(C=N1)Cl)S(=O)(=O)N2CCN(CC2)C3CNC3",
"C1CN(CCC1CCl)S(=O)(=O)N2CCN3C=NN=C3C2",
"C1CCN(C(C1)CCl)S(=O)(=O)N2CCN3C=NN=C... | [
0.08606234937906265,
0.08168023824691772,
0.07823405414819717,
0.07758650183677673,
0.07592596858739853,
0.07450798898935318,
0.07435078918933868,
0.0694698691368103,
0.0693630501627922,
0.06910257786512375,
0.06905500590801239,
0.0673837661743164,
0.06736701726913452,
0.06569039076566696,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,706 | test | CC(C)CC1COCCN1C(=O)Nc1cnns1 | [M-H]- | null | null | 269.10777 | 20 | null | null | 150 | 4,197 | 0.067943 | COC1=C(N=CNC1=O)NCCN2CCSCC2 | 0.097165 | [
"COC1=C(N=CNC1=O)NCCN2CCSCC2",
"C1CC1CN2C=C(C=N2)S(=O)(=O)N3CCNCC3",
"CN(C)S(=O)(=O)N1CCNCC1C2=CN=CC=C2",
"CC1=CC(=CN=C1N2CCNCC2)S(=O)(=O)NC",
"CC(C)NC(=O)C1COCCN1C(=NC#N)SC",
"CC1(CCC(C1N)SC2=NC(=O)C(=O)NN2C)C",
"CC1=NC=CN=C1S(=O)(=O)NCC2CCNCC2",
"CCNS(=O)(=O)N1CCNCC1C2=CN=CC=C2",
"CCN1C=C(C(=N1)N)... | [
0.09716467559337616,
0.09234799444675446,
0.09046036005020142,
0.09017948806285858,
0.08835885673761368,
0.08824218809604645,
0.08778705447912216,
0.0861317366361618,
0.08579157292842865,
0.08554677665233612,
0.08505798876285553,
0.08453558385372162,
0.08443736284971237,
0.0840533003211021... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,707 | test | CC(C)CC1COCCN1C(=O)Nc1cnns1 | [M-H]- | null | null | 269.10777 | 20 | null | null | 120 | 4,197 | 0.065841 | COC1=C(N=CNC1=O)NCCN2CCSCC2 | 0.092839 | [
"COC1=C(N=CNC1=O)NCCN2CCSCC2",
"C1CC1CN2C=C(C=N2)S(=O)(=O)N3CCNCC3",
"CN(C)S(=O)(=O)N1CCNCC1C2=CN=CC=C2",
"CC(C)NC(=O)C1COCCN1C(=NC#N)SC",
"CC1=CC(=CN=C1N2CCNCC2)S(=O)(=O)NC",
"CC1(CCC(C1N)SC2=NC(=O)C(=O)NN2C)C",
"CC1=NC=CN=C1S(=O)(=O)NCC2CCNCC2",
"CCN1C=C(C(=N1)N)S(=O)(=O)NCCCCC#C",
"CCNS(=O)(=O)N1... | [
0.09283860772848129,
0.08771418780088425,
0.08708806335926056,
0.08640147745609283,
0.08581054955720901,
0.0840279683470726,
0.08365516364574432,
0.08359037339687347,
0.08300992101430893,
0.08280225098133087,
0.08253797888755798,
0.08097395300865173,
0.0806155577301979,
0.08006197959184647... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,708 | test | CC(C)CC1COCCN1C(=O)Nc1cnns1 | [M-H]- | null | null | 269.10777 | 60 | null | null | 44 | 4,197 | 0.073875 | CCN(CC#C)S(=O)(=O)C1=C(NN=C1CNC)C | 0.08779 | [
"CCN(CC#C)S(=O)(=O)C1=C(NN=C1CNC)C",
"C1CC1NCCCCS(=O)(=O)NC2=CN=CN=C2",
"CC(C)NC(=O)C1COCCN1C(=NC#N)SC",
"CCCNC(=O)C1COCCN1C(=NC#N)SC",
"CCCCCCSC1=NC(=C(C(=O)N1)NC=O)N",
"CCCNCC(=C)CSC1=NC(=O)C(=O)NN1C",
"CC(=O)NCSCC(C(=O)N1CCCC1C#N)N",
"CCNCCN1C=C(C=N1)S(=O)(=O)N(C)CC#C",
"COC1=C(N=CNC1=O)NCCN2CCSC... | [
0.08779013901948929,
0.08778016269207001,
0.08763132989406586,
0.08726833760738373,
0.08677075803279877,
0.08640524744987488,
0.08577799052000046,
0.08537105470895767,
0.08499960601329803,
0.08490064740180969,
0.08348048478364944,
0.0831761583685875,
0.08260634541511536,
0.0820105224847793... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,709 | test | CC(C)CC1COCCN1C(=O)Nc1cnns1 | [M-H]- | null | null | 269.10777 | 30 | null | null | 73 | 4,197 | 0.070968 | COC1=C(N=CNC1=O)NCCN2CCSCC2 | 0.091917 | [
"COC1=C(N=CNC1=O)NCCN2CCSCC2",
"CC(C)NC(=O)C1COCCN1C(=NC#N)SC",
"C1CC1NCCCCS(=O)(=O)NC2=CN=CN=C2",
"CC1(CCC(C1N)SC2=NC(=O)C(=O)NN2C)C",
"CCCNC(=O)C1COCCN1C(=NC#N)SC",
"CN(C)S(=O)(=O)N1CCNCC1C2=CN=CC=C2",
"CCN(CC#C)S(=O)(=O)C1=C(NN=C1CNC)C",
"CC1=CC(=CN=C1N2CCNCC2)S(=O)(=O)NC",
"CCN1C=C(C(=N1)N)S(=O)... | [
0.09191694855690002,
0.0868513435125351,
0.08542152494192123,
0.08529587835073471,
0.08522744476795197,
0.08520606905221939,
0.08469247817993164,
0.084107406437397,
0.08348630368709564,
0.0830712616443634,
0.08289757370948792,
0.08289358019828796,
0.08250899612903595,
0.08232007920742035,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,710 | test | CC(C)CC1COCCN1C(=O)Nc1cnns1 | [M-H]- | null | null | 269.10777 | 20 | null | null | 288 | 4,197 | 0.063113 | COC1=C(N=CNC1=O)NCCN2CCSCC2 | 0.096645 | [
"COC1=C(N=CNC1=O)NCCN2CCSCC2",
"C1CC1CN2C=C(C=N2)S(=O)(=O)N3CCNCC3",
"CN(C)S(=O)(=O)N1CCNCC1C2=CN=CC=C2",
"CC1=CC(=CN=C1N2CCNCC2)S(=O)(=O)NC",
"CCNS(=O)(=O)N1CCNCC1C2=CN=CC=C2",
"CN(C)S(=O)(=O)C1=C(C=CC=N1)N2CCNCC2",
"C1CCN2C=C(N=C2C1)S(=O)(=O)N3CCNCC3",
"CC1=NC=CN=C1S(=O)(=O)NCC2CCNCC2",
"CC1(CCC(C... | [
0.09664516896009445,
0.0958530455827713,
0.0954211950302124,
0.09075005352497101,
0.0894702672958374,
0.08743230253458023,
0.08729711174964905,
0.0870845764875412,
0.08703002333641052,
0.08640118688344955,
0.08596082776784897,
0.08594588935375214,
0.08569549769163132,
0.08523543179035187,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,711 | test | CC(C)CC1COCCN1C(=O)Nc1cnns1 | [M-H]- | null | null | 269.10777 | 60 | null | null | 44 | 4,197 | 0.07357 | CCN(CC#C)S(=O)(=O)C1=C(NN=C1CNC)C | 0.087455 | [
"CCN(CC#C)S(=O)(=O)C1=C(NN=C1CNC)C",
"C1CC1NCCCCS(=O)(=O)NC2=CN=CN=C2",
"CC(C)NC(=O)C1COCCN1C(=NC#N)SC",
"CCCNC(=O)C1COCCN1C(=NC#N)SC",
"CCCCCCSC1=NC(=C(C(=O)N1)NC=O)N",
"CCCNCC(=C)CSC1=NC(=O)C(=O)NN1C",
"CC(=O)NCSCC(C(=O)N1CCCC1C#N)N",
"CCNCCN1C=C(C=N1)S(=O)(=O)N(C)CC#C",
"COC1=C(N=CNC1=O)NCCN2CCSC... | [
0.08745462447404861,
0.08743883669376373,
0.08732816576957703,
0.08697091042995453,
0.08635547012090683,
0.08608126640319824,
0.08545183390378952,
0.08499954640865326,
0.08482009172439575,
0.08452575653791428,
0.08318530023097992,
0.08286607265472412,
0.08226018399000168,
0.081697240471839... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,712 | test | CC(C)CC1COCCN1C(=O)Nc1cnns1 | [M-H]- | null | null | 269.10777 | 30 | null | null | 74 | 4,197 | 0.070449 | COC1=C(N=CNC1=O)NCCN2CCSCC2 | 0.09171 | [
"COC1=C(N=CNC1=O)NCCN2CCSCC2",
"CC(C)NC(=O)C1COCCN1C(=NC#N)SC",
"CC1(CCC(C1N)SC2=NC(=O)C(=O)NN2C)C",
"CN(C)S(=O)(=O)N1CCNCC1C2=CN=CC=C2",
"C1CC1NCCCCS(=O)(=O)NC2=CN=CN=C2",
"CCCNC(=O)C1COCCN1C(=NC#N)SC",
"CCN(CC#C)S(=O)(=O)C1=C(NN=C1CNC)C",
"CC1=CC(=CN=C1N2CCNCC2)S(=O)(=O)NC",
"CCN1C=C(C(=N1)N)S(=O)... | [
0.09171047806739807,
0.0864197164773941,
0.08520933985710144,
0.08511145412921906,
0.0848761647939682,
0.0847654864192009,
0.08418229222297668,
0.0839579775929451,
0.08306179195642471,
0.08276847749948502,
0.08264629542827606,
0.08258141577243805,
0.08225138485431671,
0.0821862742304802,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,713 | test | CC(C)CC1COCCN1C(=O)Nc1cnns1 | [M-H]- | null | null | 269.10777 | 20 | null | null | 284 | 4,197 | 0.062673 | COC1=C(N=CNC1=O)NCCN2CCSCC2 | 0.096094 | [
"COC1=C(N=CNC1=O)NCCN2CCSCC2",
"C1CC1CN2C=C(C=N2)S(=O)(=O)N3CCNCC3",
"CN(C)S(=O)(=O)N1CCNCC1C2=CN=CC=C2",
"CC1=CC(=CN=C1N2CCNCC2)S(=O)(=O)NC",
"CCNS(=O)(=O)N1CCNCC1C2=CN=CC=C2",
"CN(C)S(=O)(=O)C1=C(C=CC=N1)N2CCNCC2",
"C1CCN2C=C(N=C2C1)S(=O)(=O)N3CCNCC3",
"CC1(CCC(C1N)SC2=NC(=O)C(=O)NN2C)C",
"CC1=NC=... | [
0.09609447419643402,
0.09513832628726959,
0.09488888084888458,
0.09018763899803162,
0.08889828622341156,
0.08688008785247803,
0.08663500845432281,
0.08661193400621414,
0.08646416664123535,
0.08576138317584991,
0.08539490401744843,
0.08534196019172668,
0.08515941351652145,
0.084829986095428... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,714 | test | CC(C)CC1COCCN1C(=O)Nc1cnns1 | [M+H]+ | null | null | 271.12232 | 20 | null | null | 3,216 | 4,197 | -0.021197 | C1CCN2C=C(N=C2C1)S(=O)(=O)N3CCNCC3 | 0.110967 | [
"C1CCN2C=C(N=C2C1)S(=O)(=O)N3CCNCC3",
"C1CC(OC1)CN2C(=S)NN=C2N3CCOCC3",
"C1CCN2C=C(N=C2C1)S(=O)(=O)NC3CCNC3",
"C1CN2C(=NN=C2C3CCS(=O)(=O)CC3)CC1N",
"C1CC1CN2C=C(C=N2)S(=O)(=O)N3CCNCC3",
"C1CN2C(=NN=C2CC3CCS(=O)(=O)C3)CC1N",
"C1CCN2C=C(N=C2C1)S(=O)(=O)NC3CC(C3)N",
"C1CCN2C=C(N=C2C1)S(=O)(=O)N3CCC(C3)N"... | [
0.11096686869859695,
0.10969728976488113,
0.10716550052165985,
0.10705035924911499,
0.10684420168399811,
0.1065339744091034,
0.1063765436410904,
0.10611951351165771,
0.10521663725376129,
0.10514650493860245,
0.10332746803760529,
0.1023099273443222,
0.10076810419559479,
0.10049167275428772,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,715 | test | CC(C)CC1COCCN1C(=O)Nc1cnns1 | [M+H]+ | null | null | 271.12232 | 20 | null | null | 3,124 | 4,197 | -0.004016 | C1CCN(C1)C2CCN(C2)S(=O)(=O)C3=CC=NN3 | 0.12774 | [
"C1CCN(C1)C2CCN(C2)S(=O)(=O)C3=CC=NN3",
"C1CCN2CCC(C2C1)NS(=O)(=O)C3=CC=NN3",
"C1CN2C(=NN=C2CC3CCS(=O)(=O)C3)CC1N",
"C1CC2CCN(C(C1)(C2)S(=O)(=O)N)C3=CC=NN3",
"C1CC1N2CCC(CC2)NS(=O)(=O)C3=CC=NN3",
"C1CCN(C1)C2CCN(C2)S(=O)(=O)C3=CNN=C3",
"C1CC1N2CCC(C2)CNS(=O)(=O)C3=CC=NN3",
"C1CCN2CCN(CC2C1)S(=O)(=O)C3... | [
0.1277400553226471,
0.12349280714988708,
0.12029723823070526,
0.11893406510353088,
0.1176946759223938,
0.11756011843681335,
0.11629980802536011,
0.11600196361541748,
0.11545555293560028,
0.11528289318084717,
0.11412239074707031,
0.11394555866718292,
0.11370203644037247,
0.11340934783220291... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,716 | test | CC(C)CC1COCCN1C(=O)Nc1cnns1 | [M+H]+ | null | null | 271.12232 | 60 | null | null | 1,687 | 4,197 | -0.011437 | C1CC(CC(C1)N)CN2C=C(C(=O)NC2S)N=O | 0.056089 | [
"C1CC(CC(C1)N)CN2C=C(C(=O)NC2S)N=O",
"C1CC1CN2C=C(C=N2)S(=O)(=O)N3CCNCC3",
"CC1CN2C(=C(C=N2)S(=O)(=O)N3CCCC3)CN1",
"CC(C)S(=O)(=O)C1=CN=C(N=C1)N2CCNCC2",
"CN1CCN(CC1)CCC2=C(NC(=S)N2)C(=O)O",
"C1CC(OC1)CN2C(=S)NN=C2N3CCOCC3",
"C1CCN2C=C(N=C2C1)S(=O)(=O)N3CCNCC3",
"CN(C)S(=O)(=O)N1CCNCC1C2=CN=CC=C2",
... | [
0.05608881637454033,
0.047205328941345215,
0.04703867807984352,
0.04496446251869202,
0.044906727969646454,
0.044617049396038055,
0.04264504089951515,
0.04203611612319946,
0.04018765315413475,
0.03992336988449097,
0.0398690290749073,
0.03963790088891983,
0.0392540879547596,
0.03884389251470... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,717 | test | CC(C)CC1COCCN1C(=O)Nc1cnns1 | [M+H]+ | null | null | 271.12232 | 15 | null | null | 3,581 | 4,197 | 0.017017 | C1CCN2CCC(C2C1)NS(=O)(=O)C3=CNN=C3 | 0.120586 | [
"C1CCN2CCC(C2C1)NS(=O)(=O)C3=CNN=C3",
"C1CCN2CCC(C2C1)NS(=O)(=O)C3=CC=NN3",
"C1CC2CC(CCN2C1)NS(=O)(=O)C3=CC=NN3",
"C1CC2CC(CCN2C1)NS(=O)(=O)C3=CNN=C3",
"C1CC2CN(CC2C(C1)N)S(=O)(=O)C3=CNN=C3",
"C1CC2(C1)CC(CCN2)NS(=O)(=O)C3=CC=NN3",
"CCC1=NSC(=N1)NC2CCCN(C2)C(=O)OC",
"C1CC2(C1)CC(CCN2)NS(=O)(=O)C3=CNN=... | [
0.12058646976947784,
0.11694687604904175,
0.11693653464317322,
0.1164751648902893,
0.11362384259700775,
0.1117452010512352,
0.11167603731155396,
0.11137804388999939,
0.11121596395969391,
0.11014686524868011,
0.10938890278339386,
0.10895877331495285,
0.10888298600912094,
0.108760766685009,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,718 | test | CC(C)CC1COCCN1C(=O)Nc1cnns1 | [M+H]+ | null | null | 271.12232 | 20 | null | null | 3,287 | 4,197 | 0.034429 | C1CCN2CCC(C2C1)NS(=O)(=O)C3=CNN=C3 | 0.115803 | [
"C1CCN2CCC(C2C1)NS(=O)(=O)C3=CNN=C3",
"C1CN(CCC1O)CCCNC(=O)C2=NSN=C2",
"C1CCNC2CN(CC2C1)S(=O)(=O)C3=CNN=C3",
"C1CC2CN(CCCN2C1)S(=O)(=O)C3=CNN=C3",
"C1CC2CN(CCCN2C1)S(=O)(=O)C3=CC=NN3",
"C1CCN2CCC(C2C1)NS(=O)(=O)C3=CC=NN3",
"C1CC2CC(CCN2C1)NS(=O)(=O)C3=CC=NN3",
"CCC1=NSC(=N1)NC2CCCN(C2)C(=O)OC",
"C1C... | [
0.11580348014831543,
0.11451014876365662,
0.11353974044322968,
0.11261902749538422,
0.1125616729259491,
0.11191554367542267,
0.11189527064561844,
0.1115419864654541,
0.1108616292476654,
0.1100199818611145,
0.10909303277730942,
0.10890105366706848,
0.1072792261838913,
0.10718601942062378,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,719 | test | CC(C)CC1COCCN1C(=O)Nc1cnns1 | [M+H]+ | null | null | 271.12232 | 60 | null | null | 1,702 | 4,197 | -0.012438 | C1CC(CC(C1)N)CN2C=C(C(=O)NC2S)N=O | 0.055615 | [
"C1CC(CC(C1)N)CN2C=C(C(=O)NC2S)N=O",
"C1CC1CN2C=C(C=N2)S(=O)(=O)N3CCNCC3",
"CC1CN2C(=C(C=N2)S(=O)(=O)N3CCCC3)CN1",
"CC(C)S(=O)(=O)C1=CN=C(N=C1)N2CCNCC2",
"C1CC(OC1)CN2C(=S)NN=C2N3CCOCC3",
"CN1CCN(CC1)CCC2=C(NC(=S)N2)C(=O)O",
"C1CCN2C=C(N=C2C1)S(=O)(=O)N3CCNCC3",
"CN(C)S(=O)(=O)N1CCNCC1C2=CN=CC=C2",
... | [
0.05561467260122299,
0.04682531952857971,
0.04656215384602547,
0.04457253962755203,
0.04446817934513092,
0.04437723383307457,
0.042005810886621475,
0.041462525725364685,
0.0400952473282814,
0.039951030164957047,
0.03957061469554901,
0.03945639729499817,
0.03929144889116287,
0.0383218452334... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,720 | test | CC(C)CC1COCCN1C(=O)Nc1cnns1 | [M+H]+ | null | null | 271.12232 | 20 | null | null | 3,265 | 4,197 | 0.034923 | C1CCN2CCC(C2C1)NS(=O)(=O)C3=CNN=C3 | 0.11526 | [
"C1CCN2CCC(C2C1)NS(=O)(=O)C3=CNN=C3",
"C1CN(CCC1O)CCCNC(=O)C2=NSN=C2",
"C1CCNC2CN(CC2C1)S(=O)(=O)C3=CNN=C3",
"C1CC2CN(CCCN2C1)S(=O)(=O)C3=CC=NN3",
"C1CC2CN(CCCN2C1)S(=O)(=O)C3=CNN=C3",
"C1CC2CC(CCN2C1)NS(=O)(=O)C3=CC=NN3",
"C1CCN2CCC(C2C1)NS(=O)(=O)C3=CC=NN3",
"CCC1=NSC(=N1)NC2CCCN(C2)C(=O)OC",
"C1C... | [
0.11525999009609222,
0.11425597965717316,
0.11322838813066483,
0.11227421462535858,
0.11226353049278259,
0.11142762005329132,
0.11141027510166168,
0.11116190254688263,
0.1103721559047699,
0.10994921624660492,
0.10880815982818604,
0.10831756889820099,
0.10680681467056274,
0.1067892238497734... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,721 | test | Cc1nnsc1C(=O)N1CCN(CC(C)O)CC1 | [M+H]+ | null | null | 271.12232 | 15 | null | null | 1 | 4,197 | 0.164575 | Cc1nnsc1C(=O)N1CCN(CC(C)O)CC1 | 0.164575 | [
"Cc1nnsc1C(=O)N1CCN(CC(C)O)CC1",
"C1CCN2CCC(C2C1)NS(=O)(=O)C3=CNN=C3",
"C1CCN2CCC(C2C1)NS(=O)(=O)C3=CC=NN3",
"C1CC2CC(CCN2C1)NS(=O)(=O)C3=CC=NN3",
"C1CC2CN(CCCN2C1)S(=O)(=O)C3=CC=NN3",
"C1CC2CN(CCCN2C1)S(=O)(=O)C3=CNN=C3",
"C1CN(CCC1O)CCCNC(=O)C2=NSN=C2",
"C1CC2CC(CCN2C1)NS(=O)(=O)C3=CNN=C3",
"COCC1... | [
0.16457529366016388,
0.1517549604177475,
0.14880606532096863,
0.14828740060329437,
0.1471226066350937,
0.14701159298419952,
0.14580824971199036,
0.14548265933990479,
0.14527331292629242,
0.1452617645263672,
0.14488378167152405,
0.14446119964122772,
0.14441286027431488,
0.144331157207489,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,722 | test | Cc1nnsc1C(=O)N1CCN(CC(C)O)CC1 | [M+H]+ | null | null | 271.12232 | 15 | null | null | 1 | 4,197 | 0.173787 | Cc1nnsc1C(=O)N1CCN(CC(C)O)CC1 | 0.173787 | [
"Cc1nnsc1C(=O)N1CCN(CC(C)O)CC1",
"C1CCN2CCC(C2C1)NS(=O)(=O)C3=CNN=C3",
"C1CC2CC(CCN2C1)NS(=O)(=O)C3=CC=NN3",
"C1CCN2CCC(C2C1)NS(=O)(=O)C3=CC=NN3",
"CN(CCSC)C(=O)C1=NOC(=N1)C2CCCN2",
"CC1=C(C=NN1)S(=O)(=O)N2CCC3(C2)CCNC3",
"CC1=NC(=NO1)CCNC(=O)CC2CSCCN2",
"CC1=NOC(=N1)CCNC(=O)CC2CSCCN2",
"C1CC2CC(CCN... | [
0.17378689348697662,
0.15882612764835358,
0.15709607303142548,
0.1560876965522766,
0.15582039952278137,
0.15523386001586914,
0.15508462488651276,
0.15477417409420013,
0.15423104166984558,
0.15344899892807007,
0.15294715762138367,
0.15258264541625977,
0.15250562131404877,
0.1513177305459976... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,723 | test | Cc1nnsc1C(=O)N1CCN(CC(C)O)CC1 | [M+H]+ | null | null | 271.12232 | 20 | null | null | 1 | 4,197 | 0.157541 | Cc1nnsc1C(=O)N1CCN(CC(C)O)CC1 | 0.157541 | [
"Cc1nnsc1C(=O)N1CCN(CC(C)O)CC1",
"C1CCN2CCC(C2C1)NS(=O)(=O)C3=CNN=C3",
"CN(CCSC)C(=O)C1=NOC(=N1)C2CCCN2",
"C1CC2CC(CCN2C1)NS(=O)(=O)C3=CC=NN3",
"C1CC2CC(CCN2C1)NS(=O)(=O)C3=CNN=C3",
"CCC1=NSC(=N1)NC2CCCN(C2)C(=O)OC",
"C1CCN2CCC(C2C1)NS(=O)(=O)C3=CC=NN3",
"CC1=NOC(=N1)CCNC(=O)CC2CSCCN2",
"CCC1=C(SN=N... | [
0.1575411558151245,
0.14506828784942627,
0.14235179126262665,
0.14131605625152588,
0.1409628987312317,
0.1406169831752777,
0.1394818127155304,
0.1384407877922058,
0.13838034868240356,
0.13792294263839722,
0.13738930225372314,
0.1373763382434845,
0.13710981607437134,
0.13655909895896912,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,724 | test | Cc1nnsc1C(=O)N1CCN(CC(C)O)CC1 | [M+H]+ | null | null | 271.12232 | 60 | null | null | 41 | 4,197 | 0.160104 | C1CC1C2=NC(=NN2)C(=O)NCCSCCCO | 0.185433 | [
"C1CC1C2=NC(=NN2)C(=O)NCCSCCCO",
"CC1=C(C(=NN1)S(=O)(=O)N2CCC=CC2)CNC",
"C1CC1NCCCCS(=O)(=O)NC2=CN=CN=C2",
"CC1=C(C(=NN1)S(=O)(=O)NC2CC2)CNC3CC3",
"C1CC1NCCCS(=O)(=O)NCC2=NN=CC=C2",
"C1CC1NCCCS(=O)(=O)NCC2=NC=NC=C2",
"CC1=C(C(=NN1)CNC)S(=O)(=O)N2CCC=CC2",
"CCC1=NC(=NN1)SCC(=O)NCC2CCCO2",
"C1COCCN1CC... | [
0.1854328066110611,
0.18256932497024536,
0.17580702900886536,
0.1752680391073227,
0.17461654543876648,
0.1721123605966568,
0.17087681591510773,
0.17067936062812805,
0.17013157904148102,
0.16948825120925903,
0.16886647045612335,
0.16875071823596954,
0.16791830956935883,
0.16789110004901886,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,725 | test | Cc1nnsc1C(=O)N1CCN(CC(C)O)CC1 | [M+H]+ | null | null | 271.12232 | 15 | null | null | 1 | 4,197 | 0.149669 | Cc1nnsc1C(=O)N1CCN(CC(C)O)CC1 | 0.149669 | [
"Cc1nnsc1C(=O)N1CCN(CC(C)O)CC1",
"C1CCN2CCC(C2C1)NS(=O)(=O)C3=CNN=C3",
"CCC1=NSC(=N1)NC2CCCN(C2)C(=O)OC",
"C1CC2CC(CCN2C1)NS(=O)(=O)C3=CNN=C3",
"CN(CCSC)C(=O)C1=NOC(=N1)C2CCCN2",
"C1CC2CC(CCN2C1)NS(=O)(=O)C3=CC=NN3",
"CCC1=C(SN=N1)C(=O)N2CCOC(C2)C(C)N",
"C1CCN2CCC(C2C1)NS(=O)(=O)C3=CC=NN3",
"C1CC2CN... | [
0.14966881275177002,
0.1410573124885559,
0.13783948123455048,
0.1365981251001358,
0.13645675778388977,
0.1363489180803299,
0.13604803383350372,
0.13503068685531616,
0.13298939168453217,
0.1328900307416916,
0.13278676569461823,
0.1326730102300644,
0.13232040405273438,
0.13207300007343292,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,726 | test | COCC(=O)N1CCN(S(=O)(=O)c2cn(C)cn2)CC1 | [M+H]+ | null | null | 303.11215 | 20 | null | null | 13 | 1,421 | 0.137464 | CC1=NC(=NN1)C2CC(CN2S(=O)(=O)C3COC3)OC | 0.150915 | [
"CC1=NC(=NN1)C2CC(CN2S(=O)(=O)C3COC3)OC",
"CC1=NC(=NO1)C2CCCN2S(=O)(=O)N3CCOCC3",
"C1COCCN1S(=O)(=O)N2CCOCC2C3=CC=NN3",
"C1COCCN1C2CN(CC2O)S(=O)(=O)C3=CNN=C3",
"C1CS(=O)(=O)CC1NCC2=NC(=NO2)N3CCOCC3",
"C1CS(=O)(=O)CC(N1)CC2=NC(=NO2)N3CCOCC3",
"C1CC(NC1)C2=NN=C(O2)NS(=O)(=O)C3CCOCC3",
"CC1=C(C(=NN1)C(=O... | [
0.1509147584438324,
0.15012285113334656,
0.14966946840286255,
0.1470450460910797,
0.14598774909973145,
0.1448051482439041,
0.14418953657150269,
0.1413813978433609,
0.1408059149980545,
0.14010560512542725,
0.13972266018390656,
0.13939940929412842,
0.13746413588523865,
0.13741818070411682,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,727 | test | COCC(=O)N1CCN(S(=O)(=O)c2cn(C)cn2)CC1 | [M+H]+ | null | null | 303.11215 | 20 | null | null | 109 | 1,421 | 0.119872 | C1CC(NC1)C2=NN=C(O2)NS(=O)(=O)C3CCOCC3 | 0.150883 | [
"C1CC(NC1)C2=NN=C(O2)NS(=O)(=O)C3CCOCC3",
"C1COCCN1C2CN(CC2O)S(=O)(=O)C3=CNN=C3",
"CC1=NC(=NN1)C2CC(CN2S(=O)(=O)C3COC3)OC",
"C1CC(NC1)C2=NN=C(O2)NS(=O)(=O)CC3CCCO3",
"CC1=NC(=NO1)C2CCCN2S(=O)(=O)N3CCOCC3",
"C1COCCN1S(=O)(=O)N2CCOCC2C3=CC=NN3",
"COC(=O)C1=NN(C=N1)CC2CCCN(C2)S(=O)(=O)C",
"CC1=NOC(=N1)C2... | [
0.1508825570344925,
0.1500672698020935,
0.14948493242263794,
0.14781124889850616,
0.14367049932479858,
0.14355511963367462,
0.14173273742198944,
0.1397106647491455,
0.13953156769275665,
0.1387961506843567,
0.13751482963562012,
0.1365538239479065,
0.135453000664711,
0.13449381291866302,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,728 | test | COCC(=O)N1CCN(S(=O)(=O)c2cn(C)cn2)CC1 | [M+H]+ | null | null | 303.11215 | 60 | null | null | 7 | 1,421 | 0.134212 | CC1=NC(=NO1)C2CCCN2S(=O)(=O)N3CCOCC3 | 0.143392 | [
"CC1=NC(=NO1)C2CCCN2S(=O)(=O)N3CCOCC3",
"C1CCN(C1)S(=O)(=O)N2CCC(C2)N3C(=O)CNC3=O",
"C1COCCN1S(=O)(=O)N2CCOCC2C3=CC=NN3",
"CC1=NC(=NN1)C2CC(CN2S(=O)(=O)C3COC3)OC",
"CC1=C(C(=NN1)C)S(=O)(=O)N2CCN(CC2)CC(=O)O",
"CC1=NC(=CN1C)S(=O)(=O)N2CCN(CC2)CC(=O)O",
"COCC(=O)N1CCN(S(=O)(=O)c2cn(C)cn2)CC1",
"C1CN(CCN... | [
0.14339210093021393,
0.13721492886543274,
0.13699212670326233,
0.13641805946826935,
0.13548506796360016,
0.13478879630565643,
0.13421165943145752,
0.13346925377845764,
0.13313916325569153,
0.13285359740257263,
0.13242529332637787,
0.1322486400604248,
0.1315212845802307,
0.13131128251552582... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,729 | test | COCC(=O)N1CCN(S(=O)(=O)c2cn(C)cn2)CC1 | [M+H]+ | null | null | 303.11215 | 30 | null | null | 54 | 1,421 | 0.114275 | C1COCCN1S(=O)(=O)N2CCOC(C2)C3=CC=NN3 | 0.130482 | [
"C1COCCN1S(=O)(=O)N2CCOC(C2)C3=CC=NN3",
"CS(=O)(=O)CCCNC(=O)C1=NOC(=N1)C2CCCN2",
"CC1=CC(=NO1)C(=O)N2CCN(CC2)S(=O)(=O)N(C)C",
"C1COCCN1S(=O)(=O)CCC(=O)NCC2=CC=NN2",
"C1COCCN1C2CN(CC2O)S(=O)(=O)C3=CNN=C3",
"CC1=CC(=NO1)NC(=O)NC2CCCN(C2)S(=O)(=O)C",
"C1COCCN1S(=O)(=O)CCC(=O)NCC2=CNN=C2",
"CC1=C(C(=NN1)C... | [
0.130482017993927,
0.12962070107460022,
0.12849807739257812,
0.1277288943529129,
0.12696659564971924,
0.12694723904132843,
0.1267676204442978,
0.12651455402374268,
0.12648223340511322,
0.12609028816223145,
0.12596288323402405,
0.12577491998672485,
0.12541019916534424,
0.12514975666999817,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,730 | test | COCC(=O)N1CCN(S(=O)(=O)c2cn(C)cn2)CC1 | [M+H]+ | null | null | 303.11215 | 20 | null | null | 281 | 1,421 | 0.097668 | COC(=O)C1=NN(C=N1)CC2CCCN(C2)S(=O)(=O)C | 0.137363 | [
"COC(=O)C1=NN(C=N1)CC2CCCN(C2)S(=O)(=O)C",
"C1CC(NC1)C2=NN=C(O2)NS(=O)(=O)CC3CCCO3",
"COCC1=NN2CC(CCC2=N1)NS(=O)(=O)C3COC3",
"CC1(C(CCN1S(=O)(=O)C2=NN(N=C2)C)C(=O)OC)C",
"C1CC(NC1)C2=NN=C(O2)NS(=O)(=O)C3CCOCC3",
"C1COCCN1C2COCC2NS(=O)(=O)C3=CNN=C3",
"C1COCCN1C2CN(CC2O)S(=O)(=O)C3=CNN=C3",
"CN(C1=NN=C(... | [
0.13736319541931152,
0.13668450713157654,
0.13464944064617157,
0.1336802840232849,
0.1335894763469696,
0.13128697872161865,
0.1310841590166092,
0.12949101626873016,
0.1292431652545929,
0.12858763337135315,
0.12810808420181274,
0.12784983217716217,
0.1273147612810135,
0.12720561027526855,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,731 | test | CCC(C)(C#N)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | [M+FA]- | null | null | 306.11944 | 20 | null | null | 265 | 772 | 0.01463 | COC1OC2COC(C)OC2C(NC(C)=O)C1O | 0.076749 | [
"COC1OC2COC(C)OC2C(NC(C)=O)C1O",
"COC1OC(CN2CCCC2=O)C(O)C(O)C1O",
"COC1C(NC(C)=O)C2OCC(CO)(O2)C1OC",
"CCOC(=O)C1C(O)CC2NC1(CO)C(O)C2O",
"CC(=O)NC1C(O)CC2(C)OC(C(O)CO)C1O2",
"CC(=O)NC1C(O)OC(C2COC(C)(C)O2)C1O",
"CC(=O)NC1C(O)C(CO)OC2OC(C)(C)OC21",
"C=CCOC1C(CO)OC(O)C(NC(C)=O)C1O",
"CC(C)C(C#N)OC1OC(C... | [
0.07674882560968399,
0.06457716971635818,
0.06103550270199776,
0.05322274565696716,
0.05269215255975723,
0.05265316367149353,
0.05074988678097725,
0.049961987882852554,
0.049799107015132904,
0.04954194650053978,
0.049521032720804214,
0.04934771731495857,
0.049215883016586304,
0.04851191118... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,732 | test | CCC(C)(C#N)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | [M+FA]- | null | null | 306.11944 | 20 | null | null | 301 | 772 | 0.011005 | COC1OC2COC(C)OC2C(NC(C)=O)C1O | 0.070379 | [
"COC1OC2COC(C)OC2C(NC(C)=O)C1O",
"COC1OC(CN2CCCC2=O)C(O)C(O)C1O",
"COC1C(NC(C)=O)C2OCC(CO)(O2)C1OC",
"C=CCOC1C(CO)OC(O)C(NC(C)=O)C1O",
"CCOC(=O)C1C(O)CC2NC1(CO)C(O)C2O",
"CC=COC1C(CO)OC(O)C(NC(C)=O)C1O",
"C.CC(C)C(=O)CC(NC(=O)CC(=O)O)C(=O)O",
"CC(=O)NC1C(O)OC(C2COC(C)(C)O2)C1O",
"CC(=O)NC1C(O)C(CO)O... | [
0.07037867605686188,
0.05888611823320389,
0.054391682147979736,
0.04890879616141319,
0.048889800906181335,
0.04746517166495323,
0.0473487563431263,
0.04715482145547867,
0.046702831983566284,
0.04631924629211426,
0.046019360423088074,
0.04581828415393829,
0.04566185176372528,
0.044939924031... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,733 | test | CCC(C)(C#N)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | [M+FA]- | null | null | 306.11944 | 60 | null | null | 331 | 772 | 0.013214 | COC1OC2COC(C)OC2C(NC(C)=O)C1O | 0.069056 | [
"COC1OC2COC(C)OC2C(NC(C)=O)C1O",
"COC1OC(CN2CCCC2=O)C(O)C(O)C1O",
"COC1C(NC(C)=O)C2OCC(CO)(O2)C1OC",
"C=CCOC1C(CO)OC(O)C(NC(C)=O)C1O",
"C.CC(C)C(=O)CC(NC(=O)CC(=O)O)C(=O)O",
"CC(C)(C)OC(=O)CCCNC(C(=O)O)C(=O)O",
"CC=COC1C(CO)OC(O)C(NC(C)=O)C1O",
"CC(C)C(C#N)OC1OC(CO)C(O)C(O)C1O",
"CCOC(=O)C1C(O)CC2NC... | [
0.06905565410852432,
0.057754650712013245,
0.05344528704881668,
0.05244239419698715,
0.051270246505737305,
0.05117957666516304,
0.05048224702477455,
0.048607319593429565,
0.04837474972009659,
0.047852810472249985,
0.047557614743709564,
0.04740384221076965,
0.047132473438978195,
0.046901039... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,734 | test | CCC(C)(C#N)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | [M+FA]- | null | null | 306.11944 | 15 | null | null | 312 | 772 | 0.010787 | COC1OC2COC(C)OC2C(NC(C)=O)C1O | 0.069268 | [
"COC1OC2COC(C)OC2C(NC(C)=O)C1O",
"COC1OC(CN2CCCC2=O)C(O)C(O)C1O",
"COC1C(NC(C)=O)C2OCC(CO)(O2)C1OC",
"C=CCOC1C(CO)OC(O)C(NC(C)=O)C1O",
"CCOC(=O)C1C(O)CC2NC1(CO)C(O)C2O",
"C.CC(C)C(=O)CC(NC(=O)CC(=O)O)C(=O)O",
"CC=COC1C(CO)OC(O)C(NC(C)=O)C1O",
"CC(C)(C)OC(=O)CCCNC(C(=O)O)C(=O)O",
"CC(=O)NC1C(O)C(CO)O... | [
0.0692678838968277,
0.05779987946152687,
0.053273946046829224,
0.04929692670702934,
0.04820093512535095,
0.04791206493973732,
0.04758768528699875,
0.046692751348018646,
0.046301621943712234,
0.04613760486245155,
0.04607417434453964,
0.04568000137805939,
0.044700175523757935,
0.044146865606... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,735 | test | CCC(C)(C#N)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | [M+FA]- | null | null | 306.11944 | 20 | null | null | 317 | 772 | 0.012708 | COC1OC2COC(C)OC2C(NC(C)=O)C1O | 0.071746 | [
"COC1OC2COC(C)OC2C(NC(C)=O)C1O",
"COC1OC(CN2CCCC2=O)C(O)C(O)C1O",
"COC1C(NC(C)=O)C2OCC(CO)(O2)C1OC",
"C=CCOC1C(CO)OC(O)C(NC(C)=O)C1O",
"CCOC(=O)C1C(O)CC2NC1(CO)C(O)C2O",
"C.CC(C)C(=O)CC(NC(=O)CC(=O)O)C(=O)O",
"CC=COC1C(CO)OC(O)C(NC(C)=O)C1O",
"CC(C)(C)OC(=O)CCCNC(C(=O)O)C(=O)O",
"CC(C)C(C#N)OC1OC(CO... | [
0.07174578309059143,
0.06026926264166832,
0.05601102113723755,
0.05129288136959076,
0.05012032389640808,
0.050052791833877563,
0.049785397946834564,
0.04928221553564072,
0.04849968105554581,
0.04840955138206482,
0.04820764809846878,
0.04778639227151871,
0.04720119386911392,
0.0462982654571... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,736 | test | CC(C#N)C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | [M+FA]- | null | null | 306.11944 | 20 | null | null | 215 | 772 | 0.020606 | COC1OC2COC(C)OC2C(NC(C)=O)C1O | 0.081215 | [
"COC1OC2COC(C)OC2C(NC(C)=O)C1O",
"COC1OC(CN2CCCC2=O)C(O)C(O)C1O",
"COC1C(NC(C)=O)C2OCC(CO)(O2)C1OC",
"CCOC(=O)C1C(O)CC2NC1(CO)C(O)C2O",
"CC(=O)NC1C(O)CC2(C)OC(C(O)CO)C1O2",
"CC(=O)NC1C(O)OC(C2COC(C)(C)O2)C1O",
"CC(=O)NC1C(O)C(CO)OC2OC(C)(C)OC21",
"O=NC1COCC(OC2CC(O)CC(CO)O2)C1",
"C=CCOC1C(CO)OC(O)C(... | [
0.08121488988399506,
0.06852106750011444,
0.06556815654039383,
0.0567343644797802,
0.056655388325452805,
0.05607958137989044,
0.05435213819146156,
0.05382445454597473,
0.05289452522993088,
0.052649978548288345,
0.052473537623882294,
0.052251409739255905,
0.05224659666419029,
0.052187249064... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,737 | test | CC(C#N)C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | [M+FA]- | null | null | 306.11944 | 20 | null | null | 239 | 772 | 0.019743 | COC1OC2COC(C)OC2C(NC(C)=O)C1O | 0.079665 | [
"COC1OC2COC(C)OC2C(NC(C)=O)C1O",
"COC1OC(CN2CCCC2=O)C(O)C(O)C1O",
"COC1C(NC(C)=O)C2OCC(CO)(O2)C1OC",
"CCOC(=O)C1C(O)CC2NC1(CO)C(O)C2O",
"CC(=O)NC1C(O)OC(C2COC(C)(C)O2)C1O",
"CC(=O)NC1C(O)CC2(C)OC(C(O)CO)C1O2",
"CC(=O)NC1C(O)C(CO)OC2OC(C)(C)OC21",
"C=CCOC1C(CO)OC(O)C(NC(C)=O)C1O",
"C.CC(C)C(=O)CC(NC(... | [
0.07966465502977371,
0.0675397515296936,
0.0642121285200119,
0.05575702339410782,
0.055337198078632355,
0.05464959889650345,
0.0543525330722332,
0.05382217466831207,
0.05340259149670601,
0.052931226789951324,
0.05253419280052185,
0.0521731972694397,
0.05197998136281967,
0.05155763402581215... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,738 | test | CC(C#N)C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | [M+FA]- | null | null | 306.11944 | 60 | null | null | 277 | 772 | 0.016299 | COC1OC2COC(C)OC2C(NC(C)=O)C1O | 0.069498 | [
"COC1OC2COC(C)OC2C(NC(C)=O)C1O",
"COC1OC(CN2CCCC2=O)C(O)C(O)C1O",
"COC1C(NC(C)=O)C2OCC(CO)(O2)C1OC",
"C=CCOC1C(CO)OC(O)C(NC(C)=O)C1O",
"C.CC(C)C(=O)CC(NC(=O)CC(=O)O)C(=O)O",
"CC=COC1C(CO)OC(O)C(NC(C)=O)C1O",
"CC(C)(C)OC(=O)CCCNC(C(=O)O)C(=O)O",
"CC(C)C(C#N)OC1OC(CO)C(O)C(O)C1O",
"CCOC(=O)C1C(O)CC2NC... | [
0.06949805468320847,
0.05802404507994652,
0.05379404127597809,
0.052617255598306656,
0.05133465677499771,
0.05075404420495033,
0.0506739616394043,
0.04886171966791153,
0.048770971596241,
0.04815264418721199,
0.047764912247657776,
0.04722615331411362,
0.047223400324583054,
0.046861555427312... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,739 | test | CC(C#N)C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | [M+FA]- | null | null | 306.11944 | 15 | null | null | 245 | 772 | 0.019406 | COC1OC2COC(C)OC2C(NC(C)=O)C1O | 0.079496 | [
"COC1OC2COC(C)OC2C(NC(C)=O)C1O",
"COC1OC(CN2CCCC2=O)C(O)C(O)C1O",
"COC1C(NC(C)=O)C2OCC(CO)(O2)C1OC",
"CCOC(=O)C1C(O)CC2NC1(CO)C(O)C2O",
"CC(=O)NC1C(O)OC(C2COC(C)(C)O2)C1O",
"CC(=O)NC1C(O)CC2(C)OC(C(O)CO)C1O2",
"CC(=O)NC1C(O)C(CO)OC2OC(C)(C)OC21",
"C=CCOC1C(CO)OC(O)C(NC(C)=O)C1O",
"C.CC(C)C(=O)CC(NC(... | [
0.07949645072221756,
0.06750920414924622,
0.06411035358905792,
0.055590879172086716,
0.055419813841581345,
0.05438382923603058,
0.05435417592525482,
0.05381685122847557,
0.05358896777033806,
0.052802301943302155,
0.05263900011777878,
0.05240018665790558,
0.051778003573417664,
0.05144947767... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,740 | test | CC(C#N)C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | [M+FA]- | null | null | 306.11944 | 20 | null | null | 259 | 772 | 0.021422 | COC1OC2COC(C)OC2C(NC(C)=O)C1O | 0.080543 | [
"COC1OC2COC(C)OC2C(NC(C)=O)C1O",
"COC1OC(CN2CCCC2=O)C(O)C(O)C1O",
"COC1C(NC(C)=O)C2OCC(CO)(O2)C1OC",
"CCOC(=O)C1C(O)CC2NC1(CO)C(O)C2O",
"CC(=O)NC1C(O)OC(C2COC(C)(C)O2)C1O",
"C=CCOC1C(CO)OC(O)C(NC(C)=O)C1O",
"C.CC(C)C(=O)CC(NC(=O)CC(=O)O)C(=O)O",
"CC(=O)NC1C(O)C(CO)OC2OC(C)(C)OC21",
"CC=COC1C(CO)OC(O... | [
0.08054283261299133,
0.06864553689956665,
0.06547858566045761,
0.05660739541053772,
0.05639953911304474,
0.05629017949104309,
0.05583520978689194,
0.05574861541390419,
0.055352866649627686,
0.05475953221321106,
0.054504700005054474,
0.05446638539433479,
0.053779423236846924,
0.053651757538... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,741 | test | CC(C#N)C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | [M+NH4]+ | null | null | 279.15506 | 20 | null | null | 579 | 772 | 0.047581 | O=NC1COCC(OC2CC(O)CC(CO)O2)C1 | 0.122487 | [
"O=NC1COCC(OC2CC(O)CC(CO)O2)C1",
"O=NC1CC(CO)OC(OC2COCC(O)C2)C1",
"OC1CNC(C(O)C2CC3COC(O3)C2O)C1O",
"CC(=O)OCCNCCC(=O)OCCOC(C)=O",
"O=NCC1CC(O)CC(OC2COCC(O)C2)O1",
"COC(=O)C=CC(=O)OCCN(CCO)CCO",
"CC(=O)OCC(=O)ONCCOC(=O)C(C)(C)C",
"NC1CC2OCC(O)C2OC1OCCCC(=O)O",
"C=CC(=O)NCCOCCOCCOCC(=O)O",
"COC1C(N... | [
0.12248669564723969,
0.1164015606045723,
0.10974684357643127,
0.10946673899888992,
0.10943467170000076,
0.10776116698980331,
0.10594607889652252,
0.10537989437580109,
0.10212104767560959,
0.10202392190694809,
0.0994165763258934,
0.09739717096090317,
0.09692972898483276,
0.09658437967300415... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,742 | test | CC(C#N)C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | [M+NH4]+ | null | null | 279.15506 | 20 | null | null | 598 | 772 | 0.045932 | CC(=O)OCC(=O)ONCCOC(=O)C(C)(C)C | 0.119697 | [
"CC(=O)OCC(=O)ONCCOC(=O)C(C)(C)C",
"CC(=O)OCCNCCC(=O)OCCOC(C)=O",
"C=CC(=O)NCCOCCOCCOCC(=O)O",
"CCC(=O)O.CCOC(=O)C(=CN)C(=O)OCC",
"COC(=O)C=CC(=O)OCCN(CCO)CCO",
"O=C(O)CCCCCCN(CC(=O)O)CC(=O)O",
"C=CCN(CCOCC(=O)O)CCOCC(=O)O",
"CCCCNCC(O)COC(=CC(=O)O)C(=O)O",
"CCC(NC(=O)OC(C)(C)C)(C(=O)O)C(=O)OC",
"... | [
0.11969705671072006,
0.1192740648984909,
0.11395967751741409,
0.10966341197490692,
0.10845156759023666,
0.10663639008998871,
0.10602150857448578,
0.10568587481975555,
0.1053381860256195,
0.10525628179311752,
0.10443279147148132,
0.1028824895620346,
0.10255319625139236,
0.10176444053649902,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,743 | test | CC(C#N)C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | [M+NH4]+ | null | null | 279.15506 | 60 | null | null | 561 | 772 | 0.070614 | CC(=O)OCC(=O)ONCCOC(=O)C(C)(C)C | 0.145998 | [
"CC(=O)OCC(=O)ONCCOC(=O)C(C)(C)C",
"CC(=O)OCCNCCC(=O)OCCOC(C)=O",
"CCC(=O)O.CCOC(=O)C(=CN)C(=O)OCC",
"C=CC(=O)NCCOCCOCCOCC(=O)O",
"CCCOCCC(=O)NC(CC(=O)OC)C(=O)O",
"CCCCNCC(O)COC(=CC(=O)O)C(=O)O",
"C=CCN(CCOCC(=O)O)CCOCC(=O)O",
"CCOCCCC(=O)NC(CCC(=O)O)C(=O)O",
"CCOCCCC(=O)NC(CC(=O)OC)C(=O)O",
"CNC(... | [
0.14599798619747162,
0.14269492030143738,
0.13513442873954773,
0.13360266387462616,
0.13148152828216553,
0.1310679167509079,
0.13065342605113983,
0.13030698895454407,
0.13002578914165497,
0.12957324087619781,
0.12858816981315613,
0.12810635566711426,
0.12751327455043793,
0.1272600889205932... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,744 | test | CC(C#N)C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | [M+NH4]+ | null | null | 279.15506 | 15 | null | null | 608 | 772 | 0.03743 | CC(=O)OCC(=O)ONCCOC(=O)C(C)(C)C | 0.117529 | [
"CC(=O)OCC(=O)ONCCOC(=O)C(C)(C)C",
"CC(=O)OCCNCCC(=O)OCCOC(C)=O",
"C=CC(=O)NCCOCCOCCOCC(=O)O",
"CCC(=O)O.CCOC(=O)C(=CN)C(=O)OCC",
"CC(=O)CCC(=O)O.CONC(=O)CCC(C)=O",
"CCC(NC(=O)OC(C)(C)C)(C(=O)O)C(=O)OC",
"O=C(O)CCCCCCN(CC(=O)O)CC(=O)O",
"COC(=O)C=CC(=O)OCCN(CCO)CCO",
"C=CCN(CCOCC(=O)O)CCOCC(=O)O",
... | [
0.1175292432308197,
0.11580227315425873,
0.1150578185915947,
0.10869010537862778,
0.10651206970214844,
0.104233019053936,
0.10361853241920471,
0.10342610627412796,
0.10209817439317703,
0.10139499604701996,
0.10130638629198074,
0.1009751707315445,
0.09985583275556564,
0.09978675842285156,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,745 | test | CC(C#N)C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | [M+NH4]+ | null | null | 279.15506 | 20 | null | null | 605 | 772 | 0.047383 | CC(=O)OCC(=O)ONCCOC(=O)C(C)(C)C | 0.133462 | [
"CC(=O)OCC(=O)ONCCOC(=O)C(C)(C)C",
"CC(=O)OCCNCCC(=O)OCCOC(C)=O",
"C=CC(=O)NCCOCCOCCOCC(=O)O",
"CCC(=O)O.CCOC(=O)C(=CN)C(=O)OCC",
"CC(=O)CCC(=O)O.CONC(=O)CCC(C)=O",
"[H]OC(=O)NCOC(=O)CCOC(=O)C(C)(C)CC",
"O=C(O)CCCCCCN(CC(=O)O)CC(=O)O",
"CCC(NC(=O)OC(C)(C)C)(C(=O)O)C(=O)OC",
"C=C(C)COOCCC(=N)OOCCOC(C... | [
0.13346229493618011,
0.12827837467193604,
0.12825992703437805,
0.1241193637251854,
0.12283823639154434,
0.11581956595182419,
0.11519195139408112,
0.11400209367275238,
0.11381904780864716,
0.1135895773768425,
0.11300750821828842,
0.11198867857456207,
0.11195721477270126,
0.11185558140277863... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,746 | test | CC(C)(C)OC(=O)N1C[C@@H](CO)O[C@@H](C(=O)O)C1 | [M-H]- | null | null | 260.11396 | 20 | null | null | 533 | 772 | -0.021713 | CC1OC(O)(CN2CCCC2C(=O)O)C(O)C1O | 0.104864 | [
"CC1OC(O)(CN2CCCC2C(=O)O)C(O)C1O",
"COC1OC(CN2CCCC2=O)C(O)C(O)C1O",
"COC1OC2COC(C)OC2C(NC(C)=O)C1O",
"CC(=O)NC1C(O)OC(C2COC(C)(C)O2)C1O",
"CC(=O)NC1C(O)C(CO)OC12COC(C)(C)O2",
"CC(=O)NC1C(O)CC2(C)OC(C(O)CO)C1O2",
"COC1C(NC(C)=O)C2OCC(CO)(O2)C1OC",
"CC(=O)OC1C(N)C(O)OC2COC(C)(C)OC21",
"CC(=O)NC1C(O)C(... | [
0.1048644632101059,
0.10477080941200256,
0.10391303151845932,
0.10254457592964172,
0.10172782838344574,
0.09891506284475327,
0.0984262079000473,
0.09670388698577881,
0.09528759866952896,
0.09497727453708649,
0.09133711457252502,
0.09118220955133438,
0.0908774733543396,
0.09033305943012238,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
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