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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
508,247 | test | COC(C)(C(=O)O)C(=O)NCc1ccccc1NS(C)(=O)=O | [M-H]- | null | null | 329.08128 | 60 | null | null | 418 | 898 | 0.045749 | COC(=O)CN1C=C(C=C1C(=O)OC)S(=O)(=O)N2CCCC2 | 0.127025 | [
"COC(=O)CN1C=C(C=C1C(=O)OC)S(=O)(=O)N2CCCC2",
"CC1=C(C=C(O1)C(=O)NC(C2CC2)C(=O)O)S(=O)(=O)N(C)C",
"CS(=O)(=O)N1CCC(CC1)C(=O)NCC2=CC=C(O2)C(=O)O",
"CN(C1CCN(CC1)C(=O)C2=CC=C(O2)C(=O)O)S(=O)(=O)C",
"CC1=C(C=C(O1)C(=O)NCCC(=O)O)S(=O)(=O)N2CCCC2",
"COCCN(C1CCS(=O)(=O)C1)C(=O)C2=CNC(=O)C=C2O",
"CS(=O)(=O)N1C... | [
0.12702453136444092,
0.12297466397285461,
0.12257479876279831,
0.12250955402851105,
0.1220683753490448,
0.1214413046836853,
0.12117050588130951,
0.12076283246278763,
0.11947427690029144,
0.11737331748008728,
0.11729060113430023,
0.11653172969818115,
0.11626919358968735,
0.1151583194732666,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,248 | test | COC(C)(C(=O)O)C(=O)NCc1ccccc1NS(C)(=O)=O | [M-H]- | null | null | 329.08128 | 15 | null | null | 376 | 898 | -0.014418 | CN(C)S(=O)(=O)C1=CC(=CO1)C(=O)NC2(CCCC2)C(=O)O | 0.072884 | [
"CN(C)S(=O)(=O)C1=CC(=CO1)C(=O)NC2(CCCC2)C(=O)O",
"CC1(C(N2C(S1(=O)=O)CC2=O)C(=O)N3CCCC3C(=O)O)C",
"CN(C)S(=O)(=O)C1=CC(=CO1)C(=O)N2CCCC(C2)C(=O)O",
"CN(C)S(=O)(=O)C1=CC(=CO1)C(=O)N2CCCCC2C(=O)O",
"CN(C)S(=O)(=O)C1=CC(=CO1)C(=O)NC(CC2CC2)C(=O)O",
"CC1=C(C=C(O1)C(=O)NC(C2CC2)C(=O)O)S(=O)(=O)N(C)C",
"CC1(... | [
0.07288448512554169,
0.07089273631572723,
0.07000286877155304,
0.06692511588335037,
0.06288710236549377,
0.06226897984743118,
0.06209898740053177,
0.06176906079053879,
0.060798607766628265,
0.06043345481157303,
0.059778161346912384,
0.05956355482339859,
0.05888991802930832,
0.0586351081728... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,249 | test | COC(C)(C(=O)O)C(=O)NCc1ccccc1NS(C)(=O)=O | [M-H]- | null | null | 329.08128 | 20 | null | null | 387 | 898 | -0.014801 | CC1(C(N2C(S1(=O)=O)CC2=O)C(=O)N3CCCC3C(=O)O)C | 0.076274 | [
"CC1(C(N2C(S1(=O)=O)CC2=O)C(=O)N3CCCC3C(=O)O)C",
"CN(C)S(=O)(=O)C1=CC(=CO1)C(=O)NC2(CCCC2)C(=O)O",
"CN(C)S(=O)(=O)C1=CC(=CO1)C(=O)N2CCCC(C2)C(=O)O",
"CN(C)S(=O)(=O)C1=CC(=CO1)C(=O)N2CCCCC2C(=O)O",
"CC1(CN(C2COCC2O1)S(=O)(=O)C3=CNC(=C3)C(=O)O)C",
"CS(=O)(=O)N1CCN(CC1)C(=O)C2C3C=CC(C2C(=O)O)O3",
"CN(C)S(=... | [
0.0762738287448883,
0.07471908628940582,
0.07251375168561935,
0.07036926597356796,
0.06885939836502075,
0.06784024834632874,
0.06705360114574432,
0.06698787212371826,
0.06677230447530746,
0.06600580364465714,
0.0653323382139206,
0.06529992818832397,
0.0638216957449913,
0.0632619634270668,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,250 | test | COc1cc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)cnc1 | [M+H]+ | null | null | 331.09583 | 20 | null | null | 42 | 898 | 0.086277 | C1C(C(=O)N(C1=O)CCOCCOCCN2C(=O)C=CO2)S | 0.117288 | [
"C1C(C(=O)N(C1=O)CCOCCOCCN2C(=O)C=CO2)S",
"CC1C(=O)NC2=C(O1)C=CC(=C2)S(=O)(=O)NCCOCCO",
"CC(C1C2CC(=C(N2C1=O)C(=O)O)CSCCOC(=O)N)O",
"C1COCCN1CCONS(=O)(=O)C2=CC3=C(C=C2)OCO3",
"C1CN(CCN1CCO)S(=O)(=O)C2=CC(=C(C=C2)O)C(=O)O",
"C1COCCN1CCNS(=O)(=O)C2=CC(=C(C=C2)O)C(=O)O",
"CC1=C(C=C(O1)CNC(=O)CCN2CCCS2(=O)=... | [
0.1172882616519928,
0.11372481286525726,
0.11324769258499146,
0.10815508663654327,
0.10478623956441879,
0.10225970298051834,
0.10157109797000885,
0.10023963451385498,
0.09952324628829956,
0.09935783594846725,
0.09925078600645065,
0.09865281730890274,
0.09739521145820618,
0.0961655452847480... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,251 | test | COc1cc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)cnc1 | [M+H]+ | null | null | 331.09583 | 20 | null | null | 55 | 898 | 0.071363 | CC1C(=O)NC2=C(O1)C=CC(=C2)S(=O)(=O)NCCOCCO | 0.096472 | [
"CC1C(=O)NC2=C(O1)C=CC(=C2)S(=O)(=O)NCCOCCO",
"C1COCCN1CCONS(=O)(=O)C2=CC3=C(C=C2)OCO3",
"CC(C1C2CC(=C(N2C1=O)C(=O)O)CSCCOC(=O)N)O",
"C1C(C(=O)N(C1=O)CCOCCOCCN2C(=O)C=CO2)S",
"CC1=C(C=C(O1)CNC(=O)CCN2CCCS2(=O)=O)C(=O)O",
"C1CN(CCN1CCO)S(=O)(=O)C2=CC(=C(C=C2)O)C(=O)O",
"CN1CC(OC1=O)CNS(=O)(=O)C2=CC(=C(C=... | [
0.09647204726934433,
0.09644760191440582,
0.09643565118312836,
0.09619515389204025,
0.0956193134188652,
0.09453806281089783,
0.09227384626865387,
0.09166939556598663,
0.0897102952003479,
0.0895472839474678,
0.08899647742509842,
0.08889380097389221,
0.08831313252449036,
0.08722793310880661,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,252 | test | COc1cc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)cnc1 | [M+H]+ | null | null | 331.09583 | 60 | null | null | 109 | 898 | 0.041388 | C1C(C(=O)N(C1=O)CCOCCOCCN2C(=O)C=CO2)S | 0.094465 | [
"C1C(C(=O)N(C1=O)CCOCCOCCN2C(=O)C=CO2)S",
"CC(C1C2CC(=C(N2C1=O)C(=O)O)CSCCOC(=O)N)O",
"C1CC(NCC1NOCC2=CC=CC=C2)C(=O)OS(=O)(=O)O",
"C1COCCN1CCONS(=O)(=O)C2=CC3=C(C=C2)OCO3",
"CC1=C(C=NN1C2CC(CC(C2)C(=O)O)C(=O)O)SOOC",
"CC1C(=O)NC2=C(O1)C=CC(=C2)S(=O)(=O)NCCOCCO",
"CC1=C(C=C(O1)CNC(=O)CCN2CCCS2(=O)=O)C(=O... | [
0.09446479380130768,
0.08873117715120316,
0.07998920977115631,
0.07842612266540527,
0.0771108865737915,
0.07560474425554276,
0.07394090294837952,
0.07176193594932556,
0.07114538550376892,
0.07100959122180939,
0.07014723867177963,
0.06766178458929062,
0.06603138148784637,
0.0652432292699813... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,253 | test | COc1cc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)cnc1 | [M+H]+ | null | null | 331.09583 | 30 | null | null | 6 | 898 | 0.113846 | CN(C1CCN(CC1)C(=O)C2=CC(=CO2)C(=O)O)S(=O)(=O)C | 0.118322 | [
"CN(C1CCN(CC1)C(=O)C2=CC(=CO2)C(=O)O)S(=O)(=O)C",
"C1COCCN1CCNS(=O)(=O)C2=CC(=C(C=C2)O)C(=O)O",
"C1COCCN1CCONS(=O)(=O)C2=CC3=C(C=C2)OCO3",
"CC1CN(CCN1S(=O)(=O)C)C(=O)C2=CC(=O)C(=CO2)OC",
"CN1CC(OC1=O)CNS(=O)(=O)C2=CC(=C(C=C2)OC)OC",
"COc1cc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)cnc1",
"C1CN(CCN1CCO)S(=O)(=O)C2=CC... | [
0.11832159012556076,
0.1170579046010971,
0.11576265096664429,
0.1154395192861557,
0.11406014114618301,
0.11384621262550354,
0.11300794780254364,
0.11265440285205841,
0.11209596693515778,
0.11175455152988434,
0.11012626439332962,
0.10909204930067062,
0.1089547649025917,
0.10878568142652512,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,254 | test | COc1cc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)cnc1 | [M+H]+ | null | null | 331.09583 | 20 | null | null | 147 | 898 | 0.082018 | CS(=O)(=O)N1CCN(CC1)C(=O)C2C3C=CC(C2C(=O)O)O3 | 0.130999 | [
"CS(=O)(=O)N1CCN(CC1)C(=O)C2C3C=CC(C2C(=O)O)O3",
"CC(C)(C)OC(=O)NC1=CC(C2N(C1=O)C(CS2)C(=O)O)O",
"COC(=O)CN1C=C(C=C1C(=O)OC)S(=O)(=O)N2CCCC2",
"CC(C)C(=O)OCC1C(C(C(O1)N2C=CC(=S)NC2=O)O)O",
"COCC1(CN2C(C(C2=O)NC(=O)OCC=C)SC1)C(=O)O",
"CC1(C(N2C(S1)C(C2=O)NC(=O)CCC(=O)OC)C(=O)O)C",
"CC(C1C2CC(=C(N2C1=O)C(... | [
0.13099932670593262,
0.11873932927846909,
0.11519987136125565,
0.11468067765235901,
0.11439599096775055,
0.11365078389644623,
0.11286509037017822,
0.11234967410564423,
0.11199775338172913,
0.11124817281961441,
0.11071160435676575,
0.10999995470046997,
0.10990280658006668,
0.109164640307426... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,255 | test | COc1cc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)cnc1 | [M+H]+ | null | null | 331.09583 | 60 | null | null | 109 | 898 | 0.041388 | C1C(C(=O)N(C1=O)CCOCCOCCN2C(=O)C=CO2)S | 0.094465 | [
"C1C(C(=O)N(C1=O)CCOCCOCCN2C(=O)C=CO2)S",
"CC(C1C2CC(=C(N2C1=O)C(=O)O)CSCCOC(=O)N)O",
"C1CC(NCC1NOCC2=CC=CC=C2)C(=O)OS(=O)(=O)O",
"C1COCCN1CCONS(=O)(=O)C2=CC3=C(C=C2)OCO3",
"CC1=C(C=NN1C2CC(CC(C2)C(=O)O)C(=O)O)SOOC",
"CC1C(=O)NC2=C(O1)C=CC(=C2)S(=O)(=O)NCCOCCO",
"CC1=C(C=C(O1)CNC(=O)CCN2CCCS2(=O)=O)C(=O... | [
0.09446500986814499,
0.08873145282268524,
0.07998967915773392,
0.07842642068862915,
0.07711129635572433,
0.07560522854328156,
0.07394126057624817,
0.0717625617980957,
0.07114596664905548,
0.07100996375083923,
0.07014729827642441,
0.06766185909509659,
0.06603148579597473,
0.0652437508106231... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,256 | test | COc1cc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)cnc1 | [M+H]+ | null | null | 331.09583 | 30 | null | null | 5 | 898 | 0.113806 | CN(C1CCN(CC1)C(=O)C2=CC(=CO2)C(=O)O)S(=O)(=O)C | 0.118259 | [
"CN(C1CCN(CC1)C(=O)C2=CC(=CO2)C(=O)O)S(=O)(=O)C",
"C1COCCN1CCNS(=O)(=O)C2=CC(=C(C=C2)O)C(=O)O",
"C1COCCN1CCONS(=O)(=O)C2=CC3=C(C=C2)OCO3",
"CC1CN(CCN1S(=O)(=O)C)C(=O)C2=CC(=O)C(=CO2)OC",
"COc1cc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)cnc1",
"CN1CC(OC1=O)CNS(=O)(=O)C2=CC(=C(C=C2)OC)OC",
"C1CN(CCN1CCO)S(=O)(=O)C2=CC... | [
0.11825934052467346,
0.11681164801120758,
0.11532047390937805,
0.11530467867851257,
0.11380644142627716,
0.1136946827173233,
0.11274929344654083,
0.11245349049568176,
0.11180991679430008,
0.11140592396259308,
0.10997044295072556,
0.10869836807250977,
0.10862866789102554,
0.1085144951939582... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,257 | test | COc1cc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)cnc1 | [M+H]+ | null | null | 331.09583 | 20 | null | null | 147 | 898 | 0.082027 | CS(=O)(=O)N1CCN(CC1)C(=O)C2C3C=CC(C2C(=O)O)O3 | 0.131139 | [
"CS(=O)(=O)N1CCN(CC1)C(=O)C2C3C=CC(C2C(=O)O)O3",
"CC(C)(C)OC(=O)NC1=CC(C2N(C1=O)C(CS2)C(=O)O)O",
"COC(=O)CN1C=C(C=C1C(=O)OC)S(=O)(=O)N2CCCC2",
"CC(C)C(=O)OCC1C(C(C(O1)N2C=CC(=S)NC2=O)O)O",
"COCC1(CN2C(C(C2=O)NC(=O)OCC=C)SC1)C(=O)O",
"CC1(C(N2C(S1)C(C2=O)NC(=O)CCC(=O)OC)C(=O)O)C",
"CC(C1C2CC(=C(N2C1=O)C(... | [
0.13113918900489807,
0.11880666017532349,
0.11535979062318802,
0.11481042951345444,
0.1144106537103653,
0.11362463980913162,
0.11281119287014008,
0.11236971616744995,
0.11197266727685928,
0.11115993559360504,
0.11080360412597656,
0.11001578718423843,
0.10985812544822693,
0.1091343685984611... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,258 | test | COC(C)(C(=O)O)C(=O)NCc1ccccc1NS(C)(=O)=O | [M+H]+ | null | null | 331.09583 | 20 | null | null | 706 | 898 | 0.011101 | C1CN(CCN1CCO)S(=O)(=O)C2=CC(=C(C=C2)O)C(=O)O | 0.131199 | [
"C1CN(CCN1CCO)S(=O)(=O)C2=CC(=C(C=C2)O)C(=O)O",
"C1COCCN1CCONS(=O)(=O)C2=CC3=C(C=C2)OCO3",
"C1COCCN1CCNS(=O)(=O)C2=CC(=C(C=C2)O)C(=O)O",
"C1CN(CCN1CCS(=O)(=O)O)C2=CC(=C(C=C2)O)C(=O)O",
"CC1C(=O)NC2=C(O1)C=CC(=C2)S(=O)(=O)NCCOCCO",
"C1CSCC(O1)C2=CN(C(=O)NC2=O)C3CC(C(O3)CO)O",
"COC(=O)C1=NOC(=C1)CS(=O)(=O... | [
0.1311991810798645,
0.13098689913749695,
0.13037538528442383,
0.12850356101989746,
0.12135174870491028,
0.11885903030633926,
0.11854805797338486,
0.1184505820274353,
0.11573261022567749,
0.11438301205635071,
0.11384160816669464,
0.11340922862291336,
0.11296847462654114,
0.11296412348747253... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,259 | test | COC(C)(C(=O)O)C(=O)NCc1ccccc1NS(C)(=O)=O | [M+H]+ | null | null | 331.09583 | 20 | null | null | 635 | 898 | 0.00486 | C1CN(CCN1CCO)S(=O)(=O)C2=CC(=C(C=C2)O)C(=O)O | 0.126247 | [
"C1CN(CCN1CCO)S(=O)(=O)C2=CC(=C(C=C2)O)C(=O)O",
"C1COCCN1CCONS(=O)(=O)C2=CC3=C(C=C2)OCO3",
"C1CN(CCN1CCS(=O)(=O)O)C2=CC(=C(C=C2)O)C(=O)O",
"C1COCCN1CCNS(=O)(=O)C2=CC(=C(C=C2)O)C(=O)O",
"CC1C(=O)NC2=C(O1)C=CC(=C2)S(=O)(=O)NCCOCCO",
"CC1(CN(C2COCC2O1)S(=O)(=O)C3=CNC(=C3)C(=O)O)C",
"C1CSCC(O1)C2=CN(C(=O)NC... | [
0.12624739110469818,
0.1255301833152771,
0.12373116612434387,
0.12219933420419693,
0.1194472461938858,
0.11481712013483047,
0.11345377564430237,
0.11195522546768188,
0.11142905056476593,
0.11021368950605392,
0.10980113595724106,
0.10906994342803955,
0.10884232819080353,
0.1087641492486,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,260 | test | COC(C)(C(=O)O)C(=O)NCc1ccccc1NS(C)(=O)=O | [M+H]+ | null | null | 331.09583 | 60 | null | null | 540 | 898 | 0.007292 | COC(=O)C1=NOC(=C1)CS(=O)(=O)N2CCOC3C2CCC3 | 0.095652 | [
"COC(=O)C1=NOC(=C1)CS(=O)(=O)N2CCOC3C2CCC3",
"C1CC(NCC1NOCC2=CC=CC=C2)C(=O)OS(=O)(=O)O",
"C1COCCN1CCONS(=O)(=O)C2=CC3=C(C=C2)OCO3",
"CN1CC(OC1=O)CNS(=O)(=O)C2=CC(=C(C=C2)OC)OC",
"CC1=C(C=C(O1)CNC(=O)CCN2CCCS2(=O)=O)C(=O)O",
"CN1CC(OC1=O)CNS(=O)(=O)C2=C(C=CC(=C2)OC)OC",
"C1CN(CCN1CCS(=O)(=O)O)C2=CC(=C(C=... | [
0.09565198421478271,
0.09121760725975037,
0.0890950858592987,
0.0881011039018631,
0.08351211249828339,
0.08279162645339966,
0.08221422135829926,
0.08190236985683441,
0.08137798309326172,
0.08010490238666534,
0.07909616827964783,
0.07846175879240036,
0.07764705270528793,
0.07670412957668304... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,261 | test | COC(C)(C(=O)O)C(=O)NCc1ccccc1NS(C)(=O)=O | [M+H]+ | null | null | 331.09583 | 15 | null | null | 485 | 898 | -0.006582 | CS(=O)(=O)N1CCN(CC1)C(=O)C2C3C=CC(C2C(=O)O)O3 | 0.141505 | [
"CS(=O)(=O)N1CCN(CC1)C(=O)C2C3C=CC(C2C(=O)O)O3",
"COC(=O)CN1C=C(C=C1C(=O)OC)S(=O)(=O)N2CCCC2",
"CC1=C(OC=C1S(=O)(=O)NC2(CCC2)C(=O)O)C(=O)N(C)C",
"CC1=C(C=C(O1)C(=O)NC(C2CC2)C(=O)O)S(=O)(=O)N(C)C",
"CN(C)S(=O)(=O)C1=CC(=CO1)C(=O)NC2(CCCC2)C(=O)O",
"CC1(C(N2C(S1(=O)=O)CC2=O)C(=O)N3CCCC3C(=O)O)C",
"CC1=C(C... | [
0.14150476455688477,
0.12785457074642181,
0.1261797696352005,
0.12615007162094116,
0.1241694986820221,
0.12364837527275085,
0.12182997167110443,
0.12055474519729614,
0.11985203623771667,
0.11924394220113754,
0.11853595077991486,
0.11768921464681625,
0.11757709085941315,
0.11746490746736526... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,262 | test | COC(C)(C(=O)O)C(=O)NCc1ccccc1NS(C)(=O)=O | [M+H]+ | null | null | 331.09583 | 20 | null | null | 483 | 898 | -0.005829 | CS(=O)(=O)N1CCN(CC1)C(=O)C2C3C=CC(C2C(=O)O)O3 | 0.137018 | [
"CS(=O)(=O)N1CCN(CC1)C(=O)C2C3C=CC(C2C(=O)O)O3",
"CC1=C(C=C(O1)C(=O)NC(C2CC2)C(=O)O)S(=O)(=O)N(C)C",
"CC1=C(OC=C1S(=O)(=O)NC2(CCC2)C(=O)O)C(=O)N(C)C",
"CN(C)S(=O)(=O)C1=CC(=CO1)C(=O)NC2(CCCC2)C(=O)O",
"CC1(C(N2C(S1(=O)=O)CC2=O)C(=O)N3CCCC3C(=O)O)C",
"CC1=C(C=C(O1)S(=O)(=O)N(C)C)C(=O)NC(C2CC2)C(=O)O",
"C... | [
0.13701774179935455,
0.1255035102367401,
0.12494726479053497,
0.12441877275705338,
0.12408054620027542,
0.12292149662971497,
0.12246409058570862,
0.12157182395458221,
0.11972330510616302,
0.11963129043579102,
0.11904387176036835,
0.11870541423559189,
0.1186511293053627,
0.11780224740505219... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,263 | test | COC(C)(C(=O)O)C(=O)NCc1ccccc1NS(C)(=O)=O | [M+H]+ | null | null | 331.09583 | 60 | null | null | 539 | 898 | 0.007099 | COC(=O)C1=NOC(=C1)CS(=O)(=O)N2CCOC3C2CCC3 | 0.095377 | [
"COC(=O)C1=NOC(=C1)CS(=O)(=O)N2CCOC3C2CCC3",
"C1CC(NCC1NOCC2=CC=CC=C2)C(=O)OS(=O)(=O)O",
"C1COCCN1CCONS(=O)(=O)C2=CC3=C(C=C2)OCO3",
"CN1CC(OC1=O)CNS(=O)(=O)C2=CC(=C(C=C2)OC)OC",
"CC1=C(C=C(O1)CNC(=O)CCN2CCCS2(=O)=O)C(=O)O",
"CN1CC(OC1=O)CNS(=O)(=O)C2=C(C=CC(=C2)OC)OC",
"C1CN(CCN1CCS(=O)(=O)O)C2=CC(=C(C=... | [
0.09537673741579056,
0.09091825783252716,
0.08866235613822937,
0.0876878947019577,
0.08321224898099899,
0.08245256543159485,
0.08179351687431335,
0.08154378086328506,
0.08095940202474594,
0.07964472472667694,
0.07885374128818512,
0.0780617818236351,
0.07720867544412613,
0.07629655301570892... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,264 | test | COC(C)(C(=O)O)C(=O)NCc1ccccc1NS(C)(=O)=O | [M+H]+ | null | null | 331.09583 | 15 | null | null | 485 | 898 | -0.00672 | CS(=O)(=O)N1CCN(CC1)C(=O)C2C3C=CC(C2C(=O)O)O3 | 0.141119 | [
"CS(=O)(=O)N1CCN(CC1)C(=O)C2C3C=CC(C2C(=O)O)O3",
"COC(=O)CN1C=C(C=C1C(=O)OC)S(=O)(=O)N2CCCC2",
"CC1=C(C=C(O1)C(=O)NC(C2CC2)C(=O)O)S(=O)(=O)N(C)C",
"CC1=C(OC=C1S(=O)(=O)NC2(CCC2)C(=O)O)C(=O)N(C)C",
"CN(C)S(=O)(=O)C1=CC(=CO1)C(=O)NC2(CCCC2)C(=O)O",
"CC1(C(N2C(S1(=O)=O)CC2=O)C(=O)N3CCCC3C(=O)O)C",
"CC1=C(C... | [
0.1411188542842865,
0.12748895585536957,
0.12587514519691467,
0.12585227191448212,
0.12393879890441895,
0.12339791655540466,
0.12156268209218979,
0.12027525901794434,
0.11957860738039017,
0.11894150823354721,
0.11824683099985123,
0.11736581474542618,
0.11724108457565308,
0.1172402575612068... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,265 | test | COC(C)(C(=O)O)C(=O)NCc1ccccc1NS(C)(=O)=O | [M+H]+ | null | null | 331.09583 | 20 | null | null | 483 | 898 | -0.005951 | CS(=O)(=O)N1CCN(CC1)C(=O)C2C3C=CC(C2C(=O)O)O3 | 0.136656 | [
"CS(=O)(=O)N1CCN(CC1)C(=O)C2C3C=CC(C2C(=O)O)O3",
"CC1=C(C=C(O1)C(=O)NC(C2CC2)C(=O)O)S(=O)(=O)N(C)C",
"CC1=C(OC=C1S(=O)(=O)NC2(CCC2)C(=O)O)C(=O)N(C)C",
"CN(C)S(=O)(=O)C1=CC(=CO1)C(=O)NC2(CCCC2)C(=O)O",
"CC1(C(N2C(S1(=O)=O)CC2=O)C(=O)N3CCCC3C(=O)O)C",
"CC1=C(C=C(O1)S(=O)(=O)N(C)C)C(=O)NC(C2CC2)C(=O)O",
"C... | [
0.13665561378002167,
0.12524719536304474,
0.1246437206864357,
0.12419746071100235,
0.12384453415870667,
0.12267173826694489,
0.12213243544101715,
0.12131431698799133,
0.11944103240966797,
0.11937405169010162,
0.11877835541963577,
0.1184312179684639,
0.11836599558591843,
0.11750316619873047... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,266 | test | COc1c(C(N)=O)cc(S(=O)(=O)NC(C)(C)CC(=O)O)cc1 | [M+H]+ | null | null | 331.09583 | 20 | null | null | 286 | 898 | 0.089765 | CS(=O)(=O)N1CCN(CC1)C(=O)C2C3C=CC(C2C(=O)O)O3 | 0.174053 | [
"CS(=O)(=O)N1CCN(CC1)C(=O)C2C3C=CC(C2C(=O)O)O3",
"COC(=O)CN1C=C(C=C1C(=O)OC)S(=O)(=O)N2CCCC2",
"CC1=C(OC=C1S(=O)(=O)NC2(CCC2)C(=O)O)C(=O)N(C)C",
"CC(=O)N1CCOCC1.C1OC2=C(O1)C(=CC=C2)S(=O)(=O)N",
"CC(=O)C1CNCCO1.C1OC2=C(O1)C(=CC=C2)S(=O)(=O)N",
"CC1=C(C(=O)N(C=C1)CC2CN(CCO2)S(=O)(=O)C)C(=O)O",
"CC(C)(C)OC... | [
0.17405283451080322,
0.1666760891675949,
0.15457594394683838,
0.15420928597450256,
0.15342122316360474,
0.1522947996854782,
0.1516532152891159,
0.15081104636192322,
0.14995615184307098,
0.14974454045295715,
0.14799393713474274,
0.14683091640472412,
0.14620763063430786,
0.14607453346252441,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,267 | test | COc1c(C(N)=O)cc(S(=O)(=O)NC(C)(C)CC(=O)O)cc1 | [M+H]+ | null | null | 331.09583 | 20 | null | null | 297 | 898 | 0.065928 | CS(=O)(=O)N1CCN(CC1)C(=O)C2C3C=CC(C2C(=O)O)O3 | 0.165871 | [
"CS(=O)(=O)N1CCN(CC1)C(=O)C2C3C=CC(C2C(=O)O)O3",
"COC(=O)CN1C=C(C=C1C(=O)OC)S(=O)(=O)N2CCCC2",
"CC1=C(OC=C1S(=O)(=O)NC2(CCC2)C(=O)O)C(=O)N(C)C",
"CC1=C(C=C(O1)C(=O)NC(C2CC2)C(=O)O)S(=O)(=O)N(C)C",
"CC1=C(C(=O)N(C=C1)CC2CN(CCO2)S(=O)(=O)C)C(=O)O",
"CC(C)C(=O)OCC1C(C(C(O1)N2C=CC(=S)NC2=O)O)O",
"CC(C)(C)OC... | [
0.1658707559108734,
0.15547844767570496,
0.1452607810497284,
0.14190518856048584,
0.14044331014156342,
0.14023765921592712,
0.1394609957933426,
0.13930825889110565,
0.13789092004299164,
0.1370885670185089,
0.13665439188480377,
0.13636291027069092,
0.13632185757160187,
0.13608744740486145,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,268 | test | COc1c(C(N)=O)cc(S(=O)(=O)NC(C)(C)CC(=O)O)cc1 | [M+H]+ | null | null | 331.09583 | 60 | null | null | 283 | 898 | 0.087805 | CS(=O)(=O)N1CCN(CC1)C(=O)C2C3C=CC(C2C(=O)O)O3 | 0.164122 | [
"CS(=O)(=O)N1CCN(CC1)C(=O)C2C3C=CC(C2C(=O)O)O3",
"COC(=O)CN1C=C(C=C1C(=O)OC)S(=O)(=O)N2CCCC2",
"CC1=C(OC=C1S(=O)(=O)NC2(CCC2)C(=O)O)C(=O)N(C)C",
"CC1C(=O)NC2=C(O1)C=CC(=C2)S(=O)(=O)NCCOCCO",
"CC1=C(C=C(O1)C(=O)NC(C2CC2)C(=O)O)S(=O)(=O)N(C)C",
"CC1=C(C=C(O1)C(=O)NCCC(=O)O)S(=O)(=O)N2CCCC2",
"CC1=C(C(=O)N... | [
0.1641215831041336,
0.159514918923378,
0.15132051706314087,
0.15049777925014496,
0.14920812845230103,
0.1485908478498459,
0.14763888716697693,
0.14663837850093842,
0.14634542167186737,
0.1462351679801941,
0.1451818346977234,
0.1448560506105423,
0.14465086162090302,
0.14458821713924408,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,269 | test | COc1c(C(N)=O)cc(S(=O)(=O)NC(C)(C)CC(=O)O)cc1 | [M+H]+ | null | null | 331.09583 | 15 | null | null | 299 | 898 | 0.037322 | CS(=O)(=O)N1CCN(CC1)C(=O)C2C3C=CC(C2C(=O)O)O3 | 0.138091 | [
"CS(=O)(=O)N1CCN(CC1)C(=O)C2C3C=CC(C2C(=O)O)O3",
"COC(=O)CN1C=C(C=C1C(=O)OC)S(=O)(=O)N2CCCC2",
"CC1=C(C=C(O1)C(=O)NC(C2CC2)C(=O)O)S(=O)(=O)N(C)C",
"CC1=C(OC=C1S(=O)(=O)NC2(CCC2)C(=O)O)C(=O)N(C)C",
"CN(C)S(=O)(=O)C1=CC(=CO1)C(=O)NC2(CCCC2)C(=O)O",
"CS(=O)(=O)N1CCC(CC1)C(=O)NCC2=CC=C(O2)C(=O)O",
"CC1=C(C(... | [
0.1380910575389862,
0.12998132407665253,
0.12205542623996735,
0.12143075466156006,
0.11838189512491226,
0.11831136792898178,
0.11688180267810822,
0.11685173213481903,
0.11673714220523834,
0.11630861461162567,
0.11480551958084106,
0.11439495533704758,
0.11382962763309479,
0.1134653985500335... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,270 | test | COc1c(C(N)=O)cc(S(=O)(=O)NC(C)(C)CC(=O)O)cc1 | [M+H]+ | null | null | 331.09583 | 20 | null | null | 282 | 898 | 0.043674 | CS(=O)(=O)N1CCN(CC1)C(=O)C2C3C=CC(C2C(=O)O)O3 | 0.133501 | [
"CS(=O)(=O)N1CCN(CC1)C(=O)C2C3C=CC(C2C(=O)O)O3",
"COC(=O)CN1C=C(C=C1C(=O)OC)S(=O)(=O)N2CCCC2",
"CC1=C(C=C(O1)C(=O)NC(C2CC2)C(=O)O)S(=O)(=O)N(C)C",
"CC1=C(OC=C1S(=O)(=O)NC2(CCC2)C(=O)O)C(=O)N(C)C",
"CC1=C(C=C(O1)C(=O)NC(C)C(=O)O)S(=O)(=O)N2CCCC2",
"CS(=O)(=O)N1CCC(CC1)C(=O)NCC2=CC=C(O2)C(=O)O",
"CN(C)S(=... | [
0.1335008591413498,
0.1297772079706192,
0.12295238673686981,
0.12101767212152481,
0.11757910251617432,
0.11748959124088287,
0.11702550947666168,
0.11694267392158508,
0.11674158275127411,
0.11510138213634491,
0.11469995975494385,
0.11425699293613434,
0.11375119537115097,
0.11356435716152191... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,271 | test | Cc1cc(=O)c(OCC(=O)N2CCN(S(C)(=O)=O)CC2)co1 | [M+H]+ | null | null | 331.09583 | 15 | null | null | 153 | 898 | 0.064683 | C1C(C(=O)N(C1=O)CCOCCOCCN2C(=O)C=CO2)S | 0.109643 | [
"C1C(C(=O)N(C1=O)CCOCCOCCN2C(=O)C=CO2)S",
"CC1=C(C=C(O1)C(=O)NC(C2CC2)C(=O)O)S(=O)(=O)N(C)C",
"CC1=C(C=C(O1)C(=O)NC(C)C(=O)O)S(=O)(=O)N2CCCC2",
"CN(C)S(=O)(=O)C1=CC(=CO1)C(=O)NC2(CCCC2)C(=O)O",
"CC1=C(C=C(O1)S(=O)(=O)N(C)C)C(=O)NC(C2CC2)C(=O)O",
"CC1(C(N2C(S1(=O)=O)CC2=O)C(=O)N3CCCC3C(=O)O)C",
"COC(=O)C... | [
0.10964254289865494,
0.10762912034988403,
0.10484078526496887,
0.10430830717086792,
0.10263409465551376,
0.10165239870548248,
0.10157371312379837,
0.10136280953884125,
0.10126602649688721,
0.10003656148910522,
0.0995979830622673,
0.09873940050601959,
0.09791935980319977,
0.0974996984004974... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,272 | test | Cc1cc(=O)c(OCC(=O)N2CCN(S(C)(=O)=O)CC2)co1 | [M+H]+ | null | null | 331.09583 | 15 | null | null | 136 | 898 | 0.063332 | C1C(C(=O)N(C1=O)CCOCCOCCN2C(=O)C=CO2)S | 0.123235 | [
"C1C(C(=O)N(C1=O)CCOCCOCCN2C(=O)C=CO2)S",
"CC(C1C2CC(=C(N2C1=O)C(=O)O)CSCCOC(=O)N)O",
"CN(C)S(=O)(=O)C1=CC(=CO1)C(=O)NC2(CCCC2)C(=O)O",
"CS(=O)(=O)C1=C(C(=O)N(C1C2=CC=CO2)CCNCCO)O",
"CC1=C(C=C(O1)C(=O)NC(C2CC2)C(=O)O)S(=O)(=O)N(C)C",
"CC1=C(C=C(O1)C(=O)NC(C)C(=O)O)S(=O)(=O)N2CCCC2",
"CC1(C(N2C(S1(=O)=O)... | [
0.12323473393917084,
0.09951114654541016,
0.09755580127239227,
0.09614762663841248,
0.09436247497797012,
0.09319913387298584,
0.09152024984359741,
0.09087556600570679,
0.09044122695922852,
0.08928819745779037,
0.0877981036901474,
0.08759906888008118,
0.0875018835067749,
0.08708624541759491... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,273 | test | Cc1cc(=O)c(OCC(=O)N2CCN(S(C)(=O)=O)CC2)co1 | [M+H]+ | null | null | 331.09583 | 20 | null | null | 137 | 898 | 0.037421 | C1C(C(=O)N(C1=O)CCOCCOCCN2C(=O)C=CO2)S | 0.094073 | [
"C1C(C(=O)N(C1=O)CCOCCOCCN2C(=O)C=CO2)S",
"C#CCSCC(C(=O)NCC(=O)O)NC(=O)CCCC(=O)O",
"CC(C1C2CC(=C(N2C1=O)C(=O)O)CSCCOC(=O)N)O",
"CC1=C(C=C(O1)C(=O)NC(C)C(=O)O)S(=O)(=O)N2CCCC2",
"CC1(C(N2C(S1(=O)=O)CC2=O)C(=O)N3CCCC3C(=O)O)C",
"CS(=O)(=O)C1=C(C(=O)N(C1C2=CC=CO2)CCNCCO)O",
"CC1=C(C=C(O1)C(=O)NC(C2CC2)C(=O... | [
0.0940733253955841,
0.08156047761440277,
0.07834960520267487,
0.07532408833503723,
0.07501150667667389,
0.07400018721818924,
0.07326044142246246,
0.07287563383579254,
0.07219015806913376,
0.06978442519903183,
0.06965195387601852,
0.06543530523777008,
0.06379729509353638,
0.0629272088408470... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,274 | test | Cc1cc(=O)c(OCC(=O)N2CCN(S(C)(=O)=O)CC2)co1 | [M+H]+ | null | null | 331.09583 | 60 | null | null | 124 | 898 | 0.085396 | C1C(C(=O)N(C1=O)CCOCCOCCN2C(=O)C=CO2)S | 0.141411 | [
"C1C(C(=O)N(C1=O)CCOCCOCCN2C(=O)C=CO2)S",
"CN(C)S(=O)(=O)C1=CC(=CO1)C(=O)NC2(CCCC2)C(=O)O",
"CN(C1CCN(CC1)C(=O)C2=CC(=CO2)C(=O)O)S(=O)(=O)C",
"C1COCC[NH+]1CCNS(=O)(=O)C2=CC(=C(C=C2)[O-])C(=O)O",
"CN(C1CCN(CC1)C(=O)C2=CC=C(O2)C(=O)O)S(=O)(=O)C",
"CS(=O)(=O)N1CCN(CC1)C(=O)C2C3C=CC(C2C(=O)O)O3",
"CC1=CC(=O... | [
0.14141102135181427,
0.12036236375570297,
0.11681877076625824,
0.11593978106975555,
0.11570799350738525,
0.11428281664848328,
0.11401510238647461,
0.11196935176849365,
0.1116696149110794,
0.11121279001235962,
0.11081114411354065,
0.11010076105594635,
0.11008971184492111,
0.1092710494995117... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,275 | test | Cc1cc(=O)c(OCC(=O)N2CCN(S(C)(=O)=O)CC2)co1 | [M+H]+ | null | null | 331.09583 | 15 | null | null | 136 | 898 | 0.037443 | C1C(C(=O)N(C1=O)CCOCCOCCN2C(=O)C=CO2)S | 0.090086 | [
"C1C(C(=O)N(C1=O)CCOCCOCCN2C(=O)C=CO2)S",
"C#CCSCC(C(=O)NCC(=O)O)NC(=O)CCCC(=O)O",
"CC(C1C2CC(=C(N2C1=O)C(=O)O)CSCCOC(=O)N)O",
"CC1(C(N2C(S1(=O)=O)CC2=O)C(=O)N3CCCC3C(=O)O)C",
"CC1=C(C=C(O1)C(=O)NC(C)C(=O)O)S(=O)(=O)N2CCCC2",
"CC1=C(C=C(O1)C(=O)NC(C2CC2)C(=O)O)S(=O)(=O)N(C)C",
"CC1=C(C=C(O1)S(=O)(=O)N(C... | [
0.09008648246526718,
0.0794551894068718,
0.07655558735132217,
0.07636101543903351,
0.07623893767595291,
0.07399911433458328,
0.07369912415742874,
0.07264690846204758,
0.07073267549276352,
0.0705331563949585,
0.07019247859716415,
0.06522413343191147,
0.06422878801822662,
0.06414969265460968... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,276 | test | N#Cc1ncc(N2CCC(CCN)CC2)cc1 | [M+H]+ | null | null | 231.16042 | 20 | null | null | 9,253 | 9,533 | -0.018008 | C1CN2CC1CC23CCN(C3)C4=NN=CC=C4 | 0.145872 | [
"C1CN2CC1CC23CCN(C3)C4=NN=CC=C4",
"C1CN2CCC1C23CCN(C3)C4=NN=CC=C4",
"C1CN2C(CC1C23CCNC3)C4=NN=CC=C4",
"C1CN2CC1C(C23CCNC3)C4=NN=CC=C4",
"C1CC(C1)N2C3=C(C=CC(=C3)N)N=C2CCN",
"C1CN2CCC1C(C2)N3C=CCC4=C3N=CN4",
"C1CN2CCC1C23CCN(C3)C4=CN=CN=C4",
"CN1CC=NN1C2CCC2C3=CC(=CC=C3)N",
"C1CN2CC1CC23CCN(C3)C4=CN=... | [
0.1458722949028015,
0.14378654956817627,
0.13984917104244232,
0.1382696032524109,
0.13609415292739868,
0.13272614777088165,
0.1298169046640396,
0.12889400124549866,
0.12861096858978271,
0.12745167315006256,
0.12639985978603363,
0.12530827522277832,
0.12498219311237335,
0.12470880150794983,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,277 | test | N#Cc1ncc(N2CCC(CCN)CC2)cc1 | [M+H]+ | null | null | 231.16042 | 20 | null | null | 9,296 | 9,533 | -0.009566 | C1CN2CC1CC23CCN(C3)C4=NN=CC=C4 | 0.146651 | [
"C1CN2CC1CC23CCN(C3)C4=NN=CC=C4",
"C1CN2CCC1C23CCN(C3)C4=NN=CC=C4",
"C1CN2C(CC1C23CCNC3)C4=NN=CC=C4",
"C1CN2CC1C(C23CCNC3)C4=NN=CC=C4",
"C1CN2CCC1C(C2)N3C=CCC4=C3N=CN4",
"C1CN2CCC1C23CCN(C3)C4=CN=CN=C4",
"C1CC(C1)N2C3=C(C=CC(=C3)N)N=C2CCN",
"C1CC(C1)N2C(=NC3=CC=CC(=C32)N)CCN",
"CN1CC=NN1C2CCC2C3=CC(... | [
0.14665086567401886,
0.14555975794792175,
0.1390247642993927,
0.13805589079856873,
0.1321081817150116,
0.12889787554740906,
0.12883137166500092,
0.12797999382019043,
0.1277630478143692,
0.1275773048400879,
0.12432742118835449,
0.12361042201519012,
0.12360420823097229,
0.12344719469547272,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,278 | test | N#Cc1ncc(N2CCC(CCN)CC2)cc1 | [M+H]+ | null | null | 231.16042 | 30 | null | null | 9,271 | 9,533 | -0.00696 | C1CN2CCC1C23CCN(C3)C4=NN=CC=C4 | 0.133668 | [
"C1CN2CCC1C23CCN(C3)C4=NN=CC=C4",
"C1CN2CC1CC23CCN(C3)C4=NN=CC=C4",
"C1CN2C(CC1C23CCNC3)C4=NN=CC=C4",
"C1CN2CC1C(C23CCNC3)C4=NN=CC=C4",
"C1CC(C(C1)N2C=CN=C2)NCC3=CC=CN3",
"C1CN2CCC1C(C2)N3C=CCC4=C3N=CN4",
"C1CNC2(CC2)CC1N3CCC4=C3N=NC=C4",
"C1CC(C1)N2C(=NC3=CC=CC(=C32)N)CCN",
"C1CCC(C1)N2C(=NC3=CC=CC... | [
0.1336681842803955,
0.12903685867786407,
0.1218504086136818,
0.11979317665100098,
0.11528652161359787,
0.1141369491815567,
0.11356931924819946,
0.11294833570718765,
0.11104759573936462,
0.11000179499387741,
0.10954645276069641,
0.10872870683670044,
0.10837472230195999,
0.10775724798440933,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,279 | test | N#Cc1ncc(N2CCC(CCN)CC2)cc1 | [M+H]+ | null | null | 231.16042 | 60 | null | null | 3,102 | 9,533 | 0.046297 | C1CC2CN(CC2C1)C3=C(N=CC=C3)C(=N)N | 0.104868 | [
"C1CC2CN(CC2C1)C3=C(N=CC=C3)C(=N)N",
"C1CN2C=CC=[N+]3C24N(C1)C=CC=[N+]4CCC3",
"C1CC(C2=C(C1)N(N=C2C3CC3)CC#N)CN",
"C1CC2CN(CC2C1)C3=NC=C(C=C3)C(=N)N",
"C1CC1CN(C2CC2)C3=C(C=CN=C3)C(=N)N",
"C1CN(CCN1)CC2=CNC3=C2C=CC(=C3)N",
"C1CC1CN(C2CC2)C3=C(N=CC=C3)C(=N)N",
"CN1CCN(CC1)N2CC3=CC=CC=C3C2=N",
"C1CC1C... | [
0.10486844927072525,
0.10273381322622299,
0.1020384132862091,
0.10087572038173676,
0.10003606975078583,
0.09908897429704666,
0.09791763126850128,
0.09769440442323685,
0.09767943620681763,
0.0972682535648346,
0.09689957648515701,
0.09663207828998566,
0.09603744745254517,
0.09588102251291275... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,280 | test | N#Cc1ncc(N2CCC(CCN)CC2)cc1 | [M+H]+ | null | null | 231.16042 | 15 | null | null | 9,295 | 9,533 | -0.016033 | C1CN2CCC1C23CCN(C3)C4=NN=CC=C4 | 0.122425 | [
"C1CN2CCC1C23CCN(C3)C4=NN=CC=C4",
"C1CN2CC1CC23CCN(C3)C4=NN=CC=C4",
"C1CN2C(CC1C23CCNC3)C4=NN=CC=C4",
"C1CN2CC1C(C23CCNC3)C4=NN=CC=C4",
"C1CCN(C1)CCNC2=NNC3=CC=CC=C32",
"C1CC(C(C1)N2C=CN=C2)NCC3=CC=CN3",
"C1CN2CCC1C(C2)N3C=CCC4=C3N=CN4",
"C1CC(C1)N2C(=NC3=CC=CC(=C32)N)CCN",
"C1CN(CCC12CNC3=CC=CC=C23... | [
0.12242479622364044,
0.11942309141159058,
0.11453612148761749,
0.11078200489282608,
0.1059122309088707,
0.10299178957939148,
0.10237923264503479,
0.1006726399064064,
0.09949255734682083,
0.09919619560241699,
0.0979740172624588,
0.09791092574596405,
0.09756197035312653,
0.09407143294811249,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,281 | test | N#Cc1ncc(N2CCC(CCN)CC2)cc1 | [M+H]+ | null | null | 231.16042 | 20 | null | null | 9,246 | 9,533 | -0.005312 | C1CN2CCC1C23CCN(C3)C4=NN=CC=C4 | 0.130218 | [
"C1CN2CCC1C23CCN(C3)C4=NN=CC=C4",
"C1CN2CC1CC23CCN(C3)C4=NN=CC=C4",
"C1CN2C(CC1C23CCNC3)C4=NN=CC=C4",
"C1CN2CC1C(C23CCNC3)C4=NN=CC=C4",
"C1CCN(C1)CCNC2=NNC3=CC=CC=C32",
"C1CC(C(C1)N2C=CN=C2)NCC3=CC=CN3",
"C1CN2CCC1C(C2)N3C=CCC4=C3N=CN4",
"C1CNC2(CC2)CC1N3CCC4=C3N=NC=C4",
"C1CC(C1)N2C(=NC3=CC=CC(=C32... | [
0.13021808862686157,
0.12630851566791534,
0.12053179740905762,
0.11683173477649689,
0.11226454377174377,
0.1109945997595787,
0.10898513346910477,
0.1084841936826706,
0.10826629400253296,
0.1065712422132492,
0.10547299683094025,
0.1051277369260788,
0.1047067642211914,
0.10173998773097992,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,282 | test | N#Cc1ncc(N2CCC(CCN)CC2)cc1 | [M+H]+ | null | null | 231.16042 | 60 | null | null | 3,090 | 9,533 | 0.04633 | C1CC2CN(CC2C1)C3=C(N=CC=C3)C(=N)N | 0.105056 | [
"C1CC2CN(CC2C1)C3=C(N=CC=C3)C(=N)N",
"C1CC(C2=C(C1)N(N=C2C3CC3)CC#N)CN",
"C1CN2C=CC=[N+]3C24N(C1)C=CC=[N+]4CCC3",
"C1CC2CN(CC2C1)C3=NC=C(C=C3)C(=N)N",
"C1CC1CN(C2CC2)C3=C(C=CN=C3)C(=N)N",
"C1CN(CCN1)CC2=CNC3=C2C=CC(=C3)N",
"C1CC1CN(C2CC2)C3=C(N=CC=C3)C(=N)N",
"CN1CCN(CC1)N2CC3=CC=CC=C3C2=N",
"C1CC1C... | [
0.10505610704421997,
0.10252777487039566,
0.10247638076543808,
0.10106375813484192,
0.10023961216211319,
0.09876051545143127,
0.09825143963098526,
0.09819681942462921,
0.09801603853702545,
0.09768053144216537,
0.09731502830982208,
0.09718701243400574,
0.09604740142822266,
0.095761209726333... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,283 | test | N#Cc1ncc(N2CCC(CCN)CC2)cc1 | [M+H]+ | null | null | 231.16042 | 20 | null | null | 9,247 | 9,533 | -0.005694 | C1CN2CCC1C23CCN(C3)C4=NN=CC=C4 | 0.129671 | [
"C1CN2CCC1C23CCN(C3)C4=NN=CC=C4",
"C1CN2CC1CC23CCN(C3)C4=NN=CC=C4",
"C1CN2C(CC1C23CCNC3)C4=NN=CC=C4",
"C1CN2CC1C(C23CCNC3)C4=NN=CC=C4",
"C1CCN(C1)CCNC2=NNC3=CC=CC=C32",
"C1CC(C(C1)N2C=CN=C2)NCC3=CC=CN3",
"C1CN2CCC1C(C2)N3C=CCC4=C3N=CN4",
"C1CNC2(CC2)CC1N3CCC4=C3N=NC=C4",
"C1CC(C1)N2C(=NC3=CC=CC(=C32... | [
0.12967079877853394,
0.1257517784833908,
0.11995932459831238,
0.11623423546552658,
0.11186682432889938,
0.11047647893428802,
0.10840975493192673,
0.10791400820016861,
0.10773731768131256,
0.10610122978687286,
0.10496185719966888,
0.10459086298942566,
0.1043020486831665,
0.10133516043424606... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,284 | test | Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1 | [M-H]- | null | null | 341.07476 | 20 | null | null | 8 | 343 | 0.093278 | CN1C(=C(C(=O)N(C1=O)C)C(=O)CSC(=S)N2CCCC2)N | 0.117782 | [
"CN1C(=C(C(=O)N(C1=O)C)C(=O)CSC(=S)N2CCCC2)N",
"COCCCNS(=O)(=O)C1=CC=C(C=C1)N=C(NC#N)SC",
"CN(C)S(=O)(=O)C1=CC=C(C=C1)NC(=O)CSC2=NCCN2",
"CC1=C(N2C=CSC2=N1)C(=O)NCCS(=O)(=O)N3CCCC3",
"CCCCCSC1=NSC(=C1C(=O)O)NC(=O)NCCC#N",
"CCC1=NN2C(=O)C=C(N=C2S1)CSCC(=O)NCCOC",
"CN1C(=O)C=CC(=N1)C2=CSC(=C2)S(=O)(=O)NCC... | [
0.11778222024440765,
0.10760967433452606,
0.101951003074646,
0.09731433540582657,
0.0972042977809906,
0.09503834694623947,
0.09425368905067444,
0.09327822923660278,
0.0928073599934578,
0.0921272560954094,
0.09120627492666245,
0.09115591645240784,
0.0899440348148346,
0.08936485648155212,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,285 | test | Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1 | [M-H]- | null | null | 341.07476 | 20 | null | null | 17 | 343 | 0.09515 | CN1C(=C(C(=O)N(C1=O)C)C(=O)CSC(=S)N2CCCC2)N | 0.12443 | [
"CN1C(=C(C(=O)N(C1=O)C)C(=O)CSC(=S)N2CCCC2)N",
"CN(C)S(=O)(=O)C1=CC=C(C=C1)NC(=O)CSC2=NCCN2",
"COCCCNS(=O)(=O)C1=CC=C(C=C1)N=C(NC#N)SC",
"CN1C(=O)C=CC(=N1)C2=CSC(=C2)S(=O)(=O)NCCN(C)C",
"CCC1=NN2C(=O)C=C(N=C2S1)CSCC(=O)NCCOC",
"CC1=C(N2C=CSC2=N1)C(=O)NCCS(=O)(=O)N3CCCC3",
"COCCCN1C(=O)NN=C1SCC(=O)NCC2=C... | [
0.12443011999130249,
0.1133766919374466,
0.11161547899246216,
0.10538221895694733,
0.10534321516752243,
0.10470838099718094,
0.10362707078456879,
0.10325323045253754,
0.10278185456991196,
0.10108375549316406,
0.10074560344219208,
0.10050366818904877,
0.10016952455043793,
0.0986734107136726... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,286 | test | Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1 | [M-H]- | null | null | 341.07476 | 60 | null | null | 98 | 343 | 0.068558 | CCCCCSC1=NSC(=C1C(=O)O)NC(=O)NCCC#N | 0.123947 | [
"CCCCCSC1=NSC(=C1C(=O)O)NC(=O)NCCC#N",
"COCCCNS(=O)(=O)C1=CC=C(C=C1)N=C(NC#N)SC",
"CN1C(=C(C(=O)N(C1=O)C)C(=O)CSC(=S)N2CCCC2)N",
"CC1=NC(=CN1C)S(=O)(=O)NCCC(=O)NCC2=CSC=C2",
"CC1=C(SC(=N1)C)CCNC(=O)NCCN2C(=O)CSC2=O",
"CN1C(=O)C=CC(=N1)C2=CSC(=C2)S(=O)(=O)NCCN(C)C",
"CN(C)S(=O)(=O)C1=CC=C(C=C1)NC(=O)CSC2... | [
0.12394673377275467,
0.12343981117010117,
0.11046646535396576,
0.10609591007232666,
0.1022208034992218,
0.10033512860536575,
0.099235899746418,
0.0987430214881897,
0.09723474830389023,
0.0971185564994812,
0.09664840251207352,
0.0966372936964035,
0.09598907828330994,
0.09498535096645355,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,287 | test | Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1 | [M-H]- | null | null | 341.07476 | 30 | null | null | 18 | 343 | 0.081359 | CN1C(=C(C(=O)N(C1=O)C)C(=O)CSC(=S)N2CCCC2)N | 0.114616 | [
"CN1C(=C(C(=O)N(C1=O)C)C(=O)CSC(=S)N2CCCC2)N",
"COCCCNS(=O)(=O)C1=CC=C(C=C1)N=C(NC#N)SC",
"CN(C)S(=O)(=O)C1=CC=C(C=C1)NC(=O)CSC2=NCCN2",
"CC1=CC=C(C=C1)S(=O)(=O)N2CCCC2C(=O)NNC(=S)N",
"CCC1=NN2C(=O)C=C(N=C2S1)CSCC(=O)NCCOC",
"CC1=C(N2C=CSC2=N1)C(=O)NCCS(=O)(=O)N3CCCC3",
"CC1=C(SC(=N1)C)CCNC(=O)NCCN2C(=O... | [
0.11461617052555084,
0.09763169288635254,
0.09627947956323624,
0.0912839025259018,
0.09068837016820908,
0.09023632109165192,
0.08944946527481079,
0.08925110101699829,
0.0876169204711914,
0.08724842220544815,
0.08696253597736359,
0.08550117909908295,
0.08425602316856384,
0.08387155085802078... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,288 | test | Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1 | [M-H]- | null | null | 341.07476 | 20 | null | null | 17 | 343 | 0.080944 | CN1C(=C(C(=O)N(C1=O)C)C(=O)CSC(=S)N2CCCC2)N | 0.11357 | [
"CN1C(=C(C(=O)N(C1=O)C)C(=O)CSC(=S)N2CCCC2)N",
"COCCCNS(=O)(=O)C1=CC=C(C=C1)N=C(NC#N)SC",
"CN(C)S(=O)(=O)C1=CC=C(C=C1)NC(=O)CSC2=NCCN2",
"CC1=CC=C(C=C1)S(=O)(=O)N2CCCC2C(=O)NNC(=S)N",
"CCC1=NN2C(=O)C=C(N=C2S1)CSCC(=O)NCCOC",
"CC1=C(N2C=CSC2=N1)C(=O)NCCS(=O)(=O)N3CCCC3",
"CC(C)OC(=O)N1C(C(=S)NC2=C(N=NC=C... | [
0.11356977373361588,
0.095921590924263,
0.09458090364933014,
0.08908931165933609,
0.08864180743694305,
0.08811969310045242,
0.08723131567239761,
0.08634500205516815,
0.08624967932701111,
0.0851297676563263,
0.08381111174821854,
0.08331926167011261,
0.08282797038555145,
0.08202080428600311,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,289 | test | Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1 | [M-H]- | null | null | 341.07476 | 60 | null | null | 48 | 343 | 0.07669 | CCCCCSC1=NSC(=C1C(=O)O)NC(=O)NCCC#N | 0.117625 | [
"CCCCCSC1=NSC(=C1C(=O)O)NC(=O)NCCC#N",
"COCCCNS(=O)(=O)C1=CC=C(C=C1)N=C(NC#N)SC",
"CN1C(=C(C(=O)N(C1=O)C)C(=O)CSC(=S)N2CCCC2)N",
"CC1=NC(=CN1C)S(=O)(=O)NCCC(=O)NCC2=CSC=C2",
"CN(C)S(=O)(=O)C1=CC=C(C=C1)NC(=O)CSC2=NCCN2",
"CC1=C(SC(=N1)C)CCNC(=O)NCCN2C(=O)CSC2=O",
"CN1C(=O)C=CC(=N1)C2=CSC(=C2)S(=O)(=O)NC... | [
0.11762519925832748,
0.11549343168735504,
0.111714668571949,
0.09648002684116364,
0.09523611515760422,
0.09495905786752701,
0.0949491411447525,
0.09339890629053116,
0.09306255728006363,
0.09247718751430511,
0.09127524495124817,
0.0909372940659523,
0.09089373052120209,
0.09043874591588974,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,290 | test | Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1 | [M-H]- | null | null | 341.07476 | 30 | null | null | 19 | 343 | 0.08061 | CN1C(=C(C(=O)N(C1=O)C)C(=O)CSC(=S)N2CCCC2)N | 0.114458 | [
"CN1C(=C(C(=O)N(C1=O)C)C(=O)CSC(=S)N2CCCC2)N",
"COCCCNS(=O)(=O)C1=CC=C(C=C1)N=C(NC#N)SC",
"CN(C)S(=O)(=O)C1=CC=C(C=C1)NC(=O)CSC2=NCCN2",
"CC1=CC=C(C=C1)S(=O)(=O)N2CCCC2C(=O)NNC(=S)N",
"CCC1=NN2C(=O)C=C(N=C2S1)CSCC(=O)NCCOC",
"CC1=C(N2C=CSC2=N1)C(=O)NCCS(=O)(=O)N3CCCC3",
"CC1=C(SC(=N1)C)CCNC(=O)NCCN2C(=O... | [
0.11445806920528412,
0.09777286648750305,
0.0959487184882164,
0.09126664698123932,
0.09021909534931183,
0.08990668505430222,
0.08976687490940094,
0.08921913802623749,
0.08817808330059052,
0.08721579611301422,
0.08691821247339249,
0.08502011001110077,
0.08419086039066315,
0.0835025757551193... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,291 | test | Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1 | [M-H]- | null | null | 341.07476 | 20 | null | null | 17 | 343 | 0.080761 | CN1C(=C(C(=O)N(C1=O)C)C(=O)CSC(=S)N2CCCC2)N | 0.113399 | [
"CN1C(=C(C(=O)N(C1=O)C)C(=O)CSC(=S)N2CCCC2)N",
"COCCCNS(=O)(=O)C1=CC=C(C=C1)N=C(NC#N)SC",
"CN(C)S(=O)(=O)C1=CC=C(C=C1)NC(=O)CSC2=NCCN2",
"CC1=CC=C(C=C1)S(=O)(=O)N2CCCC2C(=O)NNC(=S)N",
"CCC1=NN2C(=O)C=C(N=C2S1)CSCC(=O)NCCOC",
"CC1=C(N2C=CSC2=N1)C(=O)NCCS(=O)(=O)N3CCCC3",
"CC(C)OC(=O)N1C(C(=S)NC2=C(N=NC=C... | [
0.11339916288852692,
0.09583985805511475,
0.09442831575870514,
0.08900374174118042,
0.08843334764242172,
0.08798746019601822,
0.08702412992715836,
0.08616918325424194,
0.08605483174324036,
0.08491046726703644,
0.08363509178161621,
0.08323267102241516,
0.08264752477407455,
0.081882499158382... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,292 | test | Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1 | [M+Cl]- | null | null | 377.05143 | 20 | null | null | 2 | 343 | 0.10578 | CN1C(=C(C(=O)N(C1=O)C)C(=O)CSC(=S)N2CCCC2)N | 0.117467 | [
"CN1C(=C(C(=O)N(C1=O)C)C(=O)CSC(=S)N2CCCC2)N",
"Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1",
"CC1=C(N2C=CSC2=N1)C(=O)NCCS(=O)(=O)N3CCCC3",
"CCC1=NN2C(=O)C=C(N=C2S1)CSCC(=O)NCCOC",
"CN(C)S(=O)(=O)C1=CC=C(C=C1)NC(=O)CSC2=NCCN2",
"CC(C)(C)OC(=O)NC1(CC1C2=NC(=CS2)C(=S)N)C(=O)N",
"CC1=CSC2=NC(=C(C(=O)N12)S(=O)(... | [
0.11746722459793091,
0.1057797223329544,
0.09509357810020447,
0.09477105736732483,
0.09356795251369476,
0.0922183021903038,
0.0902581587433815,
0.0857008770108223,
0.085044264793396,
0.08446667343378067,
0.08403995633125305,
0.0838610976934433,
0.08244028687477112,
0.08241216838359833,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,293 | test | Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1 | [M+Cl]- | null | null | 377.05143 | 20 | null | null | 1 | 343 | 0.117982 | Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1 | 0.117982 | [
"Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1",
"CN1C(=C(C(=O)N(C1=O)C)C(=O)CSC(=S)N2CCCC2)N",
"CCCCN1C2=C(C=C(C=C2)S(=O)(=O)N)N=C1SCC(=O)N",
"CC(C)(C)OC(=O)NC1(CC1C2=NC(=CS2)C(=S)N)C(=O)N",
"CC1=C(N2C=CSC2=N1)C(=O)NCCS(=O)(=O)N3CCCC3",
"CCC1=NN2C(=O)C=C(N=C2S1)CSCC(=O)NCCOC",
"CN(C)S(=O)(=O)C1=CC=C(C=C1)NC(... | [
0.11798223853111267,
0.11749231070280075,
0.10388509184122086,
0.10332490503787994,
0.09824489057064056,
0.0970599427819252,
0.09447899460792542,
0.09365556389093399,
0.09131796658039093,
0.09098588675260544,
0.08936290442943573,
0.08833999931812286,
0.08709990978240967,
0.0868405103683471... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,294 | test | Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1 | [M+Cl]- | null | null | 377.05143 | 60 | null | null | 11 | 343 | 0.089753 | CN1C(=C(C(=O)N(C1=O)C)C(=O)CSC(=S)N2CCCC2)N | 0.117443 | [
"CN1C(=C(C(=O)N(C1=O)C)C(=O)CSC(=S)N2CCCC2)N",
"COCCCNS(=O)(=O)C1=CC=C(C=C1)N=C(NC#N)SC",
"CN(C)S(=O)(=O)C1=CC=C(C=C1)NC(=O)CSC2=NCCN2",
"CCCCCSC1=NSC(=C1C(=O)O)NC(=O)NCCC#N",
"CC1=C(N2C=CSC2=N1)C(=O)NCCS(=O)(=O)N3CCCC3",
"CCC1=NN2C(=O)C=C(N=C2S1)CSCC(=O)NCCOC",
"CC1=CC=C(C=C1)S(=O)(=O)N2CCCC2C(=O)NNC(=... | [
0.11744313687086105,
0.10446616262197495,
0.10011640936136246,
0.09674841165542603,
0.09550172090530396,
0.09443600475788116,
0.09234166890382767,
0.09175591170787811,
0.09168936312198639,
0.09051546454429626,
0.08975342661142349,
0.08923149108886719,
0.08801460266113281,
0.087658107280731... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,295 | test | Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1 | [M+Cl]- | null | null | 377.05143 | 15 | null | null | 1 | 343 | 0.113042 | Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1 | 0.113042 | [
"Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1",
"CN1C(=C(C(=O)N(C1=O)C)C(=O)CSC(=S)N2CCCC2)N",
"CC(C)(C)OC(=O)NC1(CC1C2=NC(=CS2)C(=S)N)C(=O)N",
"CCCCN1C2=C(C=C(C=C2)S(=O)(=O)N)N=C1SCC(=O)N",
"CS(=O)(=O)N1CCC(CC1)CC2=NNC(=O)N2C3=CC=CS3",
"CCCN1C(=O)N2C=C(C=CC2=N1)S(=O)(=O)N3CCSCC3",
"CC1=C(N2C=CSC2=N1)C(=O)NC... | [
0.11304225772619247,
0.09895192086696625,
0.09300032258033752,
0.08801311254501343,
0.0803239494562149,
0.07908926159143448,
0.07717908918857574,
0.07591164112091064,
0.0749785453081131,
0.07486768066883087,
0.07427765429019928,
0.07418140769004822,
0.07357876747846603,
0.07060567289590836... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,296 | test | Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1 | [M+Cl]- | null | null | 377.05143 | 20 | null | null | 1 | 343 | 0.11419 | Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1 | 0.11419 | [
"Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1",
"CN1C(=C(C(=O)N(C1=O)C)C(=O)CSC(=S)N2CCCC2)N",
"CC(C)(C)OC(=O)NC1(CC1C2=NC(=CS2)C(=S)N)C(=O)N",
"CCCCN1C2=C(C=C(C=C2)S(=O)(=O)N)N=C1SCC(=O)N",
"CC1=C(N2C=CSC2=N1)C(=O)NCCS(=O)(=O)N3CCCC3",
"CC1=CSC2=NC(=C(C(=O)N12)S(=O)(=O)N3CCN(CC3)C)C",
"CCCN1C(=O)N2C=C(C=CC2... | [
0.11418985575437546,
0.10844852030277252,
0.09429652243852615,
0.08612339198589325,
0.08360641449689865,
0.08199314773082733,
0.08110463619232178,
0.0805540382862091,
0.08013547956943512,
0.07770082354545593,
0.07754627615213394,
0.07703786343336105,
0.07326313853263855,
0.0730045288801193... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,297 | test | Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1 | [M+FA]- | null | null | 387.08023 | 20 | null | null | 2 | 343 | 0.109367 | CN1C(=C(C(=O)N(C1=O)C)C(=O)CSC(=S)N2CCCC2)N | 0.120447 | [
"CN1C(=C(C(=O)N(C1=O)C)C(=O)CSC(=S)N2CCCC2)N",
"Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1",
"CC1=C(N2C=CSC2=N1)C(=O)NCCS(=O)(=O)N3CCCC3",
"CCC1=NN2C(=O)C=C(N=C2S1)CSCC(=O)NCCOC",
"CN(C)S(=O)(=O)C1=CC=C(C=C1)NC(=O)CSC2=NCCN2",
"CC(C)(C)OC(=O)NC1(CC1C2=NC(=CS2)C(=S)N)C(=O)N",
"CC1=CSC2=NC(=C(C(=O)N12)S(=O)(... | [
0.1204473227262497,
0.1093670129776001,
0.09806343913078308,
0.09772700071334839,
0.09621887654066086,
0.09484962373971939,
0.09297044575214386,
0.08820516616106033,
0.08781483769416809,
0.08685433864593506,
0.0867747962474823,
0.08661459386348724,
0.08576811105012894,
0.0853765457868576,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,298 | test | Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1 | [M+FA]- | null | null | 387.08023 | 20 | null | null | 1 | 343 | 0.124477 | Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1 | 0.124477 | [
"Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1",
"CN1C(=C(C(=O)N(C1=O)C)C(=O)CSC(=S)N2CCCC2)N",
"CCCCN1C2=C(C=C(C=C2)S(=O)(=O)N)N=C1SCC(=O)N",
"CC(C)(C)OC(=O)NC1(CC1C2=NC(=CS2)C(=S)N)C(=O)N",
"CC1=C(N2C=CSC2=N1)C(=O)NCCS(=O)(=O)N3CCCC3",
"CCC1=NN2C(=O)C=C(N=C2S1)CSCC(=O)NCCOC",
"CN(C)S(=O)(=O)C1=CC=C(C=C1)NC(... | [
0.12447666376829147,
0.12210296094417572,
0.11050263792276382,
0.10840290039777756,
0.10342448204755783,
0.10263058543205261,
0.09946388006210327,
0.09876150637865067,
0.09744993597269058,
0.09655477851629257,
0.09441913664340973,
0.09365556389093399,
0.09298692643642426,
0.092462211847305... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,299 | test | Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1 | [M+FA]- | null | null | 387.08023 | 60 | null | null | 7 | 343 | 0.095098 | CN1C(=C(C(=O)N(C1=O)C)C(=O)CSC(=S)N2CCCC2)N | 0.118848 | [
"CN1C(=C(C(=O)N(C1=O)C)C(=O)CSC(=S)N2CCCC2)N",
"COCCCNS(=O)(=O)C1=CC=C(C=C1)N=C(NC#N)SC",
"CN(C)S(=O)(=O)C1=CC=C(C=C1)NC(=O)CSC2=NCCN2",
"CC1=C(N2C=CSC2=N1)C(=O)NCCS(=O)(=O)N3CCCC3",
"CCC1=NN2C(=O)C=C(N=C2S1)CSCC(=O)NCCOC",
"CCCCCSC1=NSC(=C1C(=O)O)NC(=O)NCCC#N",
"Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1"... | [
0.11884838342666626,
0.10346083343029022,
0.10140278190374374,
0.09792199730873108,
0.09671956300735474,
0.09540475159883499,
0.09509804844856262,
0.09338855743408203,
0.09239686280488968,
0.09164181351661682,
0.09098941087722778,
0.09059152007102966,
0.08898274600505829,
0.088916622102260... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,300 | test | Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1 | [M+FA]- | null | null | 387.08023 | 15 | null | null | 1 | 343 | 0.116457 | Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1 | 0.116457 | [
"Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1",
"CN1C(=C(C(=O)N(C1=O)C)C(=O)CSC(=S)N2CCCC2)N",
"CC(C)(C)OC(=O)NC1(CC1C2=NC(=CS2)C(=S)N)C(=O)N",
"CCCCN1C2=C(C=C(C=C2)S(=O)(=O)N)N=C1SCC(=O)N",
"CS(=O)(=O)N1CCC(CC1)CC2=NNC(=O)N2C3=CC=CS3",
"CCCN1C(=O)N2C=C(C=CC2=N1)S(=O)(=O)N3CCSCC3",
"CC1=C(N2C=CSC2=N1)C(=O)NC... | [
0.1164572462439537,
0.10459954291582108,
0.09461759775876999,
0.08636642247438431,
0.08296503126621246,
0.08101733773946762,
0.08033257722854614,
0.07861268520355225,
0.07764799892902374,
0.07752609997987747,
0.07703012228012085,
0.07661885023117065,
0.0759548470377922,
0.07454700022935867... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,301 | test | Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1 | [M+FA]- | null | null | 387.08023 | 20 | null | null | 1 | 343 | 0.113848 | Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1 | 0.113848 | [
"Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1",
"CN1C(=C(C(=O)N(C1=O)C)C(=O)CSC(=S)N2CCCC2)N",
"CC(C)(C)OC(=O)NC1(CC1C2=NC(=CS2)C(=S)N)C(=O)N",
"CCCCN1C2=C(C=C(C=C2)S(=O)(=O)N)N=C1SCC(=O)N",
"CC1=C(N2C=CSC2=N1)C(=O)NCCS(=O)(=O)N3CCCC3",
"CC1=CSC2=NC(=C(C(=O)N12)S(=O)(=O)N3CCN(CC3)C)C",
"CCC1=NN2C(=O)C=C(N=C2... | [
0.11384821683168411,
0.11199495196342468,
0.09599693864583969,
0.08895640820264816,
0.08769363909959793,
0.08588139712810516,
0.08559133112430573,
0.08317605406045914,
0.08283918350934982,
0.0795276015996933,
0.07947221398353577,
0.0790790244936943,
0.0761103555560112,
0.07607591897249222,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,302 | test | Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1 | [M+H]+ | null | null | 343.08931 | 20 | null | null | 2 | 343 | 0.108246 | CN1C(=C(C(=O)N(C1=O)C)C(=O)CSC(=S)N2CCCC2)N | 0.121845 | [
"CN1C(=C(C(=O)N(C1=O)C)C(=O)CSC(=S)N2CCCC2)N",
"Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1",
"CN(C)S(=O)(=O)C1=CC=C(C=C1)NC(=O)CSC2=NCCN2",
"CC1=C(N2C=CSC2=N1)C(=O)NCCS(=O)(=O)N3CCCC3",
"CN1C(=O)C=CC(=N1)C2=CSC(=C2)S(=O)(=O)NCCN(C)C",
"CCCCN1C2=C(C=C(C=C2)S(=O)(=O)N)N=C1SCC(=O)N",
"CCC1=NN2C(=O)C=C(N=C2S1)... | [
0.12184476107358932,
0.10824643820524216,
0.10715052485466003,
0.10486822575330734,
0.1030324175953865,
0.10289397835731506,
0.10135864466428757,
0.10032272338867188,
0.09941405802965164,
0.09864381700754166,
0.09833217412233353,
0.09827893227338791,
0.096594899892807,
0.0964830070734024,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,303 | test | Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1 | [M+H]+ | null | null | 343.08931 | 20 | null | null | 2 | 343 | 0.094858 | CN1C(=C(C(=O)N(C1=O)C)C(=O)CSC(=S)N2CCCC2)N | 0.116441 | [
"CN1C(=C(C(=O)N(C1=O)C)C(=O)CSC(=S)N2CCCC2)N",
"Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1",
"CN(C)S(=O)(=O)C1=CC=C(C=C1)NC(=O)CSC2=NCCN2",
"CC1=C(N2C=CSC2=N1)C(=O)NCCS(=O)(=O)N3CCCC3",
"CNC(=S)N1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)N",
"CC1=CSC2=NC(=C(C(=O)N12)S(=O)(=O)N3CCN(CC3)C)C",
"CC1=CC=C(C=C1)S(=O)(=... | [
0.11644130945205688,
0.09485821425914764,
0.09363105893135071,
0.09338894486427307,
0.09048660844564438,
0.0899939015507698,
0.0895254909992218,
0.08946362137794495,
0.08798619359731674,
0.08744925260543823,
0.08688685297966003,
0.08628010749816895,
0.08403851091861725,
0.08335701376199722... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,304 | test | Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1 | [M+H]+ | null | null | 343.08931 | 60 | null | null | 7 | 343 | 0.089076 | CN1C(=C(C(=O)N(C1=O)C)C(=O)CSC(=S)N2CCCC2)N | 0.114887 | [
"CN1C(=C(C(=O)N(C1=O)C)C(=O)CSC(=S)N2CCCC2)N",
"COCCCNS(=O)(=O)C1=CC=C(C=C1)N=C(NC#N)SC",
"CN(C)S(=O)(=O)C1=CC=C(C=C1)NC(=O)CSC2=NCCN2",
"CC1=C(N2C=CSC2=N1)C(=O)NCCS(=O)(=O)N3CCCC3",
"CC1=CC=C(C=C1)S(=O)(=O)N2CCCC2C(=O)NNC(=S)N",
"CCC1=NN2C(=O)C=C(N=C2S1)CSCC(=O)NCCOC",
"Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=... | [
0.11488702893257141,
0.0992359071969986,
0.09756892919540405,
0.09363541007041931,
0.0916377529501915,
0.09075909852981567,
0.08907649666070938,
0.08735796064138412,
0.08726385235786438,
0.08720327168703079,
0.08676471561193466,
0.08644314855337143,
0.08609883487224579,
0.08508044481277466... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,305 | test | Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1 | [M+H]+ | null | null | 343.08931 | 30 | null | null | 12 | 343 | 0.078208 | CN1C(=C(C(=O)N(C1=O)C)C(=O)CSC(=S)N2CCCC2)N | 0.109138 | [
"CN1C(=C(C(=O)N(C1=O)C)C(=O)CSC(=S)N2CCCC2)N",
"CNC(=S)N1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)N",
"CCOC1=N[CH]C(=O)NC1CSSCC2C(=N[CH]C(=O)N2)C",
"C1COCCN1CC2=CC(=CS2)C(=O)NC(=S)C(C(=O)N)N",
"CC1=CSC2=NC(=C(C(=O)N12)S(=O)(=O)N3CCN(CC3)C)C",
"CC1=CC=C(C=C1)S(=O)(=O)N2CCCC2C(=O)NNC(=S)N",
"CC(=O)NC1=NC=C(S1)C... | [
0.10913823544979095,
0.08933030813932419,
0.08555911481380463,
0.08458291739225388,
0.08228223770856857,
0.0818173810839653,
0.08106651902198792,
0.08096174895763397,
0.08066891133785248,
0.07910404354333878,
0.07866352796554565,
0.07820779085159302,
0.07687690109014511,
0.0741951614618301... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,306 | test | Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1 | [M+H]+ | null | null | 343.08931 | 20 | null | null | 10 | 343 | 0.079386 | CN1C(=C(C(=O)N(C1=O)C)C(=O)CSC(=S)N2CCCC2)N | 0.108449 | [
"CN1C(=C(C(=O)N(C1=O)C)C(=O)CSC(=S)N2CCCC2)N",
"CNC(=S)N1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)N",
"CCOC1=N[CH]C(=O)NC1CSSCC2C(=N[CH]C(=O)N2)C",
"CC(=O)NC1=NC=C(S1)C2(CSC(=NCCCC(=O)O)N2)C",
"C1COCCN1CC2=CC(=CS2)C(=O)NC(=S)C(C(=O)N)N",
"CN(C)S(=O)(=O)C1=CC=CC(=C1)NC(=S)NNC(=O)C2CC2",
"CN(C)S(=O)(=O)C1=CC=CC... | [
0.1084490567445755,
0.090244822204113,
0.08782923221588135,
0.0863175168633461,
0.08447448164224625,
0.08119117468595505,
0.0809837281703949,
0.08061405271291733,
0.08029806613922119,
0.07938630878925323,
0.07702616602182388,
0.0765528529882431,
0.07524561882019043,
0.07522471249103546,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,307 | test | Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1 | [M+H]+ | null | null | 343.08931 | 60 | null | null | 7 | 343 | 0.088621 | CN1C(=C(C(=O)N(C1=O)C)C(=O)CSC(=S)N2CCCC2)N | 0.114565 | [
"CN1C(=C(C(=O)N(C1=O)C)C(=O)CSC(=S)N2CCCC2)N",
"COCCCNS(=O)(=O)C1=CC=C(C=C1)N=C(NC#N)SC",
"CN(C)S(=O)(=O)C1=CC=C(C=C1)NC(=O)CSC2=NCCN2",
"CC1=C(N2C=CSC2=N1)C(=O)NCCS(=O)(=O)N3CCCC3",
"CC1=CC=C(C=C1)S(=O)(=O)N2CCCC2C(=O)NNC(=S)N",
"CCC1=NN2C(=O)C=C(N=C2S1)CSCC(=O)NCCOC",
"Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=... | [
0.11456474661827087,
0.09915168583393097,
0.09708356857299805,
0.09319495409727097,
0.09128282964229584,
0.09022364020347595,
0.08862130343914032,
0.08733419328927994,
0.08684062212705612,
0.08667843043804169,
0.08632448315620422,
0.08599254488945007,
0.08587576448917389,
0.084655433893203... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,308 | test | Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1 | [M+H]+ | null | null | 343.08931 | 30 | null | null | 12 | 343 | 0.077522 | CN1C(=C(C(=O)N(C1=O)C)C(=O)CSC(=S)N2CCCC2)N | 0.108751 | [
"CN1C(=C(C(=O)N(C1=O)C)C(=O)CSC(=S)N2CCCC2)N",
"CNC(=S)N1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)N",
"CCOC1=N[CH]C(=O)NC1CSSCC2C(=N[CH]C(=O)N2)C",
"C1COCCN1CC2=CC(=CS2)C(=O)NC(=S)C(C(=O)N)N",
"CC1=CSC2=NC(=C(C(=O)N12)S(=O)(=O)N3CCN(CC3)C)C",
"CC1=CC=C(C=C1)S(=O)(=O)N2CCCC2C(=O)NNC(=S)N",
"CC(=O)NC1=NC=C(S1)C... | [
0.10875130444765091,
0.08897362649440765,
0.08542489260435104,
0.08400427550077438,
0.08175745606422424,
0.08144493401050568,
0.08062978833913803,
0.08044720441102982,
0.08029323816299438,
0.07843703031539917,
0.07832673192024231,
0.07752248644828796,
0.07637148350477219,
0.074228301644325... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,309 | test | Cc1c(C(=O)NCCCn2ccnc2C)sc(S(N)(=O)=O)c1 | [M+H]+ | null | null | 343.08931 | 20 | null | null | 10 | 343 | 0.078741 | CN1C(=C(C(=O)N(C1=O)C)C(=O)CSC(=S)N2CCCC2)N | 0.107507 | [
"CN1C(=C(C(=O)N(C1=O)C)C(=O)CSC(=S)N2CCCC2)N",
"CNC(=S)N1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)N",
"CCOC1=N[CH]C(=O)NC1CSSCC2C(=N[CH]C(=O)N2)C",
"CC(=O)NC1=NC=C(S1)C2(CSC(=NCCCC(=O)O)N2)C",
"C1COCCN1CC2=CC(=CS2)C(=O)NC(=S)C(C(=O)N)N",
"CN(C)S(=O)(=O)C1=CC=CC(=C1)NC(=S)NNC(=O)C2CC2",
"CN(C)S(=O)(=O)C1=CC=CC... | [
0.10750741511583328,
0.08922415971755981,
0.08749474585056305,
0.08572649955749512,
0.0831865519285202,
0.08004885166883469,
0.07980094850063324,
0.07955840975046158,
0.07933272421360016,
0.07874137163162231,
0.07572419196367264,
0.075419582426548,
0.07432122528553009,
0.07430946826934814,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,310 | test | COc1cc(OC2OC(CO)C(O)C(O)C2O)cc(O)c1 | [M+FA]- | null | null | 347.09837 | 20 | null | null | 58 | 312 | 0.088433 | CC1(C(C1(C2C(C(=O)C(=O)O2)OCCCC(=O)O)O)O)C | 0.180407 | [
"CC1(C(C1(C2C(C(=O)C(=O)O2)OCCCC(=O)O)O)O)C",
"CC1(C(C1(C2C(=C(C(=O)O2)O)OCCCC(=O)O)O)O)C",
"CCC(=O)OC1COC2C1OCC2OC(=O)CCC(=O)O",
"COC(=O)C1C(C2C(=O)C(C1C2(OC)OC)O)C(=O)OC",
"C=C(CC(=O)OC1COCCO1)C(=O)OC2COCCO2",
"COC1C2C(C3C(O1)COC(O3)CC=O)OC(O2)CC=O",
"CC(=O)OCC(C1C(=O)C2C(O1)OC(O2)(C)C)OC(=O)C",
"CC... | [
0.1804073005914688,
0.16098493337631226,
0.14803647994995117,
0.13436715304851532,
0.1289554089307785,
0.1268925815820694,
0.12455949932336807,
0.11641908437013626,
0.1138557642698288,
0.11366862058639526,
0.11163698136806488,
0.11086909472942352,
0.10873602330684662,
0.10701406002044678,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,311 | test | COc1cc(OC2OC(CO)C(O)C(O)C2O)cc(O)c1 | [M+FA]- | null | null | 347.09837 | 20 | null | null | 55 | 312 | 0.079918 | CC1(C(C1(C2C(C(=O)C(=O)O2)OCCCC(=O)O)O)O)C | 0.171051 | [
"CC1(C(C1(C2C(C(=O)C(=O)O2)OCCCC(=O)O)O)O)C",
"CC1(C(C1(C2C(=C(C(=O)O2)O)OCCCC(=O)O)O)O)C",
"CCC(=O)OC1COC2C1OCC2OC(=O)CCC(=O)O",
"COC(=O)C1C(C2C(=O)C(C1C2(OC)OC)O)C(=O)OC",
"COC1C2C(C3C(O1)COC(O3)CC=O)OC(O2)CC=O",
"C=C(CC(=O)OC1COCCO1)C(=O)OC2COCCO2",
"CC(=O)OCC(C1C(=O)C2C(O1)OC(O2)(C)C)OC(=O)C",
"C1... | [
0.1710508167743683,
0.15313027799129486,
0.14323186874389648,
0.12173288315534592,
0.12093272805213928,
0.11708535254001617,
0.11701350659132004,
0.10783790796995163,
0.10666803270578384,
0.10580141842365265,
0.10333995521068573,
0.10281765460968018,
0.10211217403411865,
0.0990606024861335... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,312 | test | COc1cc(OC2OC(CO)C(O)C(O)C2O)cc(O)c1 | [M+FA]- | null | null | 347.09837 | 60 | null | null | 80 | 312 | 0.069436 | CC1(C(C1(C2C(C(=O)C(=O)O2)OCCCC(=O)O)O)O)C | 0.157219 | [
"CC1(C(C1(C2C(C(=O)C(=O)O2)OCCCC(=O)O)O)O)C",
"CC1(C(C1(C2C(=C(C(=O)O2)O)OCCCC(=O)O)O)O)C",
"CCC(=O)OC1COC2C1OCC2OC(=O)CCC(=O)O",
"C=C(CC(=O)OC1COCCO1)C(=O)OC2COCCO2",
"C=C(C(CCCCCCOC(=O)C(=O)O)C(=O)O)C(=O)O",
"COC(=O)C1C(C2C(=O)C(C1C2(OC)OC)O)C(=O)OC",
"COC(=O)C1=CC(=C(C(=C1)OCCOCCOOC)O)O",
"CC(=O)OC... | [
0.1572188287973404,
0.14454253017902374,
0.12917228043079376,
0.10752727836370468,
0.10705287754535675,
0.10255628079175949,
0.10096954554319382,
0.09846518933773041,
0.09491921961307526,
0.09455707669258118,
0.09419422596693039,
0.09114207327365875,
0.09013740718364716,
0.0897020623087883... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,313 | test | COc1cc(OC2OC(CO)C(O)C(O)C2O)cc(O)c1 | [M+FA]- | null | null | 347.09837 | 15 | null | null | 56 | 312 | 0.071848 | CC1(C(C1(C2C(C(=O)C(=O)O2)OCCCC(=O)O)O)O)C | 0.162099 | [
"CC1(C(C1(C2C(C(=O)C(=O)O2)OCCCC(=O)O)O)O)C",
"CC1(C(C1(C2C(=C(C(=O)O2)O)OCCCC(=O)O)O)O)C",
"CCC(=O)OC1COC2C1OCC2OC(=O)CCC(=O)O",
"COC1C2C(C3C(O1)COC(O3)CC=O)OC(O2)CC=O",
"CC(=O)OCC(C1C(=O)C2C(O1)OC(O2)(C)C)OC(=O)C",
"COC(=O)C1C(C2C(=O)C(C1C2(OC)OC)O)C(=O)OC",
"C1CC(=O)OC1COC2COCC2OCC3COC(=O)O3",
"C=C... | [
0.16209883987903595,
0.14424221217632294,
0.14124564826488495,
0.12613871693611145,
0.11504045873880386,
0.11314591765403748,
0.11111168563365936,
0.11021232604980469,
0.10832105576992035,
0.10710891336202621,
0.10637886077165604,
0.10389045625925064,
0.10068327933549881,
0.100669153034687... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,314 | test | COc1cc(OC2OC(CO)C(O)C(O)C2O)cc(O)c1 | [M+FA]- | null | null | 347.09837 | 20 | null | null | 64 | 312 | 0.069604 | CC1(C(C1(C2C(C(=O)C(=O)O2)OCCCC(=O)O)O)O)C | 0.15926 | [
"CC1(C(C1(C2C(C(=O)C(=O)O2)OCCCC(=O)O)O)O)C",
"CCC(=O)OC1COC2C1OCC2OC(=O)CCC(=O)O",
"CC1(C(C1(C2C(=C(C(=O)O2)O)OCCCC(=O)O)O)O)C",
"COC1C2C(C3C(O1)COC(O3)CC=O)OC(O2)CC=O",
"C=C(CC(=O)OC1COCCO1)C(=O)OC2COCCO2",
"C1CC(=O)OC1COC2COCC2OCC3COC(=O)O3",
"CC(=O)OCC(C1C(=O)C2C(O1)OC(O2)(C)C)OC(=O)C",
"COC(=O)C1... | [
0.15926042199134827,
0.1477845013141632,
0.14720699191093445,
0.1183621734380722,
0.11673254519701004,
0.11200268566608429,
0.11197400093078613,
0.11069189757108688,
0.10604582726955414,
0.10143120586872101,
0.09910710901021957,
0.09866299480199814,
0.09849358350038528,
0.09778222441673279... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,315 | test | C=C(C(=O)O)C(CCCCCCOC(=O)C(=O)O)C(=O)O | [M-H]- | null | null | 301.09289 | 20 | null | null | 304 | 312 | -0.035177 | C1C(O1)COC(CC(=O)OCC2CO2)C(=O)OCC3CO3 | 0.073749 | [
"C1C(O1)COC(CC(=O)OCC2CO2)C(=O)OCC3CO3",
"CC(=O)OC1C2C(OC(O2)(C)C)OC13C=CC(OO3)(C)O",
"C1C2(COC(O1)CCC(=O)O)COC(=CCC(=O)O)OC2",
"CC(C(=O)OC)OC(=O)C=C(C)C(=O)OC(C)C(=O)OC",
"CC(CC(=O)C)OC(=O)CC(=O)C(=O)OC(C)CC(=O)O",
"CC(=CC(=O)OCCC(=O)OC)C(=O)OCCC(=O)OC",
"CC(C)C(CC(=O)OCOC(=O)C=CC(=O)OC)C(=O)O",
"CCO... | [
0.07374873012304306,
0.058827221393585205,
0.05598077550530434,
0.05261348560452461,
0.052405912429094315,
0.05141846090555191,
0.05018465220928192,
0.04955204576253891,
0.047061383724212646,
0.04695204272866249,
0.045097410678863525,
0.04475109279155731,
0.04471836984157562,
0.04408141598... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,316 | test | C=C(C(=O)O)C(CCCCCCOC(=O)C(=O)O)C(=O)O | [M-H]- | null | null | 301.09289 | 20 | null | null | 199 | 312 | -0.016191 | CC(=CC(=O)OCCC(=O)OC)C(=O)OCCC(=O)OC | 0.070746 | [
"CC(=CC(=O)OCCC(=O)OC)C(=O)OCCC(=O)OC",
"CC(C(=O)OC)OC(=O)C=C(C)C(=O)OC(C)C(=O)OC",
"CC(C)C(CC(=O)OCOC(=O)C=CC(=O)OC)C(=O)O",
"CC(CCCC(=O)OC(=O)COC)OC(=O)C=CC(=O)O",
"CC(=C)C(=O)OC(CC(=O)OC)(CC(=O)OC)C(=O)OC",
"CC(C(=O)OC(C)C(=O)OCC=C)OC(=O)CCC(=O)O",
"CCOC(=O)C(=C(C(=O)OCC)C(=O)OCC)CC(=O)O",
"CCOC(=O... | [
0.07074574381113052,
0.06563180685043335,
0.06524863094091415,
0.0648333877325058,
0.06169169396162033,
0.06117017939686775,
0.06048396974802017,
0.06020462512969971,
0.060065798461437225,
0.05961311608552933,
0.05900288745760918,
0.05802084133028984,
0.05627560615539551,
0.055720418691635... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,317 | test | C=C(C(=O)O)C(CCCCCCOC(=O)C(=O)O)C(=O)O | [M-H]- | null | null | 301.09289 | 60 | null | null | 76 | 312 | 0.053352 | CC1(C(C1(C2C(C(=O)C(=O)O2)OCCCC(=O)O)O)O)C | 0.137628 | [
"CC1(C(C1(C2C(C(=O)C(=O)O2)OCCCC(=O)O)O)O)C",
"CC1(C(C1(C2C(=C(C(=O)O2)O)OCCCC(=O)O)O)O)C",
"CCC(=O)OC1COC2C1OCC2OC(=O)CCC(=O)O",
"COC(=O)CC(=C)C(=O)OC.COC(=O)C=CC(=O)OC",
"CCOC(=O)C(=C)CC(=O)O.COC(=O)C(=C)CC(=O)O",
"COC(=O)C1C(C2C(=O)C(C1C2(OC)OC)O)C(=O)OC",
"CCCCOC(=O)C=CC(=O)O.COC(=O)C=CC(=O)O",
"C... | [
0.1376282423734665,
0.12369105964899063,
0.08752378076314926,
0.08315472304821014,
0.0825585350394249,
0.08245840668678284,
0.07848922163248062,
0.0782843604683876,
0.07570771872997284,
0.07563215494155884,
0.07449060678482056,
0.07291794568300247,
0.07269126176834106,
0.07179820537567139,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,318 | test | C=C(C(=O)O)C(CCCCCCOC(=O)C(=O)O)C(=O)O | [M-H]- | null | null | 301.09289 | 15 | null | null | 309 | 312 | -0.045554 | CC(C(=O)OC)OC(=O)C=C(C)C(=O)OC(C)C(=O)OC | 0.056322 | [
"CC(C(=O)OC)OC(=O)C=C(C)C(=O)OC(C)C(=O)OC",
"C1C(O1)COC(CC(=O)OCC2CO2)C(=O)OCC3CO3",
"CC(=O)OC1C2C(OC(O2)(C)C)OC13C=CC(OO3)(C)O",
"CC(=CC(=O)OCCC(=O)OC)C(=O)OCCC(=O)OC",
"CC(CC(=O)C)OC(=O)CC(=O)C(=O)OC(C)CC(=O)O",
"CCOC(=O)C(=C(C(=O)OCC)C(=O)OCC)CC(=O)O",
"CC(C)C(CC(=O)OCOC(=O)C=CC(=O)OC)C(=O)O",
"CC(... | [
0.05632185935974121,
0.055657222867012024,
0.053650736808776855,
0.05287201702594757,
0.051792874932289124,
0.04830002039670944,
0.046466074883937836,
0.04608350247144699,
0.045872822403907776,
0.045501112937927246,
0.045392077416181564,
0.04499608650803566,
0.044731613248586655,
0.0419377... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,319 | test | C=C(C(=O)O)C(CCCCCCOC(=O)C(=O)O)C(=O)O | [M-H]- | null | null | 301.09289 | 20 | null | null | 260 | 312 | -0.022651 | C1C(O1)COC(CC(=O)OCC2CO2)C(=O)OCC3CO3 | 0.062556 | [
"C1C(O1)COC(CC(=O)OCC2CO2)C(=O)OCC3CO3",
"CC(=CC(=O)OCCC(=O)OC)C(=O)OCCC(=O)OC",
"CC(C(=O)OC)OC(=O)C=C(C)C(=O)OC(C)C(=O)OC",
"CC(C)C(CC(=O)OCOC(=O)C=CC(=O)OC)C(=O)O",
"CC(CCCC(=O)OC(=O)COC)OC(=O)C=CC(=O)O",
"CC(CC(=O)C)OC(=O)CC(=O)C(=O)OC(C)CC(=O)O",
"CC(=C)C(=O)OC(CC(=O)OC)(CC(=O)OC)C(=O)OC",
"CCOC(=... | [
0.06255590915679932,
0.06255242228507996,
0.061053451150655746,
0.059813328087329865,
0.058016665279865265,
0.0580081045627594,
0.05539318919181824,
0.054886650294065475,
0.05472403019666672,
0.05374055355787277,
0.05290554091334343,
0.05218273401260376,
0.05207434296607971,
0.049364622682... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,320 | test | COc1cc(S(=O)(=O)NC2CCCNC2)c(OC)cc1Br | [M+H]+ | null | null | 379.03217 | 30 | null | null | 761 | 762 | -0.065317 | CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NCCCOCCBr | 0.048508 | [
"CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NCCCOCCBr",
"COOCC1CC(CCN1OS(=O)C2=CC=C(C=C2)Br)N",
"CN(CCCCCCBr)S(=O)(=O)C1=CC=C(C=C1)[N+](=O)[O-]",
"CCCCCNC1C2N(C1=O)C(=C(CS2=O)CBr)C(=O)O",
"CC(=NCC1=CC(=C(C=C1)OCCCOS(=O)(=O)C)Br)N",
"C1CC(OC1)COCCCNS(=O)(=O)C2=CC(=CN=C2)Br",
"COCCNS(=O)(=O)C1=CC=C(C=C1)CNC(=O)CCBr",
... | [
0.048507772386074066,
0.03786729276180267,
0.034451674669981,
0.03165290132164955,
0.026836730539798737,
0.025709260255098343,
0.021733121946454048,
0.020433032885193825,
0.01965153217315674,
0.019403688609600067,
0.018895840272307396,
0.017987951636314392,
0.01792242005467415,
0.017831986... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,321 | test | COc1cc(S(=O)(=O)NC2CCCNC2)c(OC)cc1Br | [M+H]+ | null | null | 379.03217 | 30 | null | null | 761 | 762 | -0.065106 | CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NCCCOCCBr | 0.048688 | [
"CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NCCCOCCBr",
"COOCC1CC(CCN1OS(=O)C2=CC=C(C=C2)Br)N",
"CN(CCCCCCBr)S(=O)(=O)C1=CC=C(C=C1)[N+](=O)[O-]",
"CCCCCNC1C2N(C1=O)C(=C(CS2=O)CBr)C(=O)O",
"CC(=NCC1=CC(=C(C=C1)OCCCOS(=O)(=O)C)Br)N",
"C1CC(OC1)COCCCNS(=O)(=O)C2=CC(=CN=C2)Br",
"COCCNS(=O)(=O)C1=CC=C(C=C1)CNC(=O)CCBr",
... | [
0.04868807643651962,
0.037371594458818436,
0.034577079117298126,
0.03132101148366928,
0.026790060102939606,
0.02546360343694687,
0.02177595905959606,
0.020502574741840363,
0.019819846376776695,
0.01958075724542141,
0.018699809908866882,
0.018129795789718628,
0.0180007703602314,
0.017865695... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,322 | test | COc1cc(S(=O)(=O)NC2CCCNC2)c(OC)cc1Br | [M+H]+ | null | null | 379.03217 | 20 | null | null | 761 | 762 | -0.065906 | CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NCCCOCCBr | 0.055478 | [
"CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NCCCOCCBr",
"CN(CCCCCCBr)S(=O)(=O)C1=CC=C(C=C1)[N+](=O)[O-]",
"COOCC1CC(CCN1OS(=O)C2=CC=C(C=C2)Br)N",
"CC(=NCC1=CC(=C(C=C1)OCCCOS(=O)(=O)C)Br)N",
"COCCNS(=O)(=O)C1=CC=C(C=C1)CNC(=O)CCBr",
"CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC(CCBr)COC",
"CCCCCNC1C2N(C1=O)C(=C(CS2=O)CBr)C(=O)O",
... | [
0.055478282272815704,
0.03863522782921791,
0.036115147173404694,
0.029969558119773865,
0.024009354412555695,
0.023975498974323273,
0.02323700115084648,
0.023211687803268433,
0.022765260189771652,
0.021720340475440025,
0.02139546163380146,
0.020955227315425873,
0.020249513909220695,
0.01989... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,323 | test | COc1cc(S(=O)(=O)NC2CCCNC2)c(OC)cc1Br | [M+H]+ | null | null | 379.03217 | 60 | null | null | 761 | 762 | -0.065358 | CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NCCCOCCBr | 0.047549 | [
"CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NCCCOCCBr",
"COOCC1CC(CCN1OS(=O)C2=CC=C(C=C2)Br)N",
"CN(CCCCCCBr)S(=O)(=O)C1=CC=C(C=C1)[N+](=O)[O-]",
"CCCCCNC1C2N(C1=O)C(=C(CS2=O)CBr)C(=O)O",
"C1CC(OC1)COCCCNS(=O)(=O)C2=CC(=CN=C2)Br",
"CC(=NCC1=CC(=C(C=C1)OCCCOS(=O)(=O)C)Br)N",
"COCCNS(=O)(=O)C1=CC=C(C=C1)CNC(=O)CCBr",
... | [
0.04754859581589699,
0.035531364381313324,
0.033311039209365845,
0.030102265998721123,
0.02465004473924637,
0.024164818227291107,
0.01974666491150856,
0.018240908160805702,
0.0177166610956192,
0.01753837615251541,
0.016612036153674126,
0.015796635299921036,
0.015777628868818283,
0.01501132... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,324 | test | COc1cc(S(=O)(=O)NC2CCCNC2)c(OC)cc1Br | [M+H]+ | null | null | 379.03217 | 30 | null | null | 761 | 762 | -0.067389 | CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NCCCOCCBr | 0.05566 | [
"CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NCCCOCCBr",
"CN(CCCCCCBr)S(=O)(=O)C1=CC=C(C=C1)[N+](=O)[O-]",
"COOCC1CC(CCN1OS(=O)C2=CC=C(C=C2)Br)N",
"CC(=NCC1=CC(=C(C=C1)OCCCOS(=O)(=O)C)Br)N",
"CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC(CCBr)COC",
"COCCNS(=O)(=O)C1=CC=C(C=C1)CNC(=O)CCBr",
"C1=CC(=CC(=C1)NS(=O)(=O)CCCCBr)CC(C(=O)O)... | [
0.05565981566905975,
0.038469430059194565,
0.03675106540322304,
0.030207179486751556,
0.024020232260227203,
0.023934312164783478,
0.022832069545984268,
0.02232181653380394,
0.0218224935233593,
0.02161855436861515,
0.021383903920650482,
0.021003281697630882,
0.019901949912309647,
0.01985775... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,325 | test | Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl | [M-H]- | null | null | 328.10043 | 20 | null | null | 2 | 116 | 0.062859 | CCCC(C(=S)N)N1CCN(CC1)C2=C(C(=O)NC=N2)Cl | 0.066782 | [
"CCCC(C(=S)N)N1CCN(CC1)C2=C(C(=O)NC=N2)Cl",
"Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl",
"CC1=NN(C(=C1Cl)C(=O)NN(C2CCCCC2)C(=S)N)C",
"CC1=NN(C(=C1Cl)C(=O)NNC(=S)NC2CCCCC2)C",
"CC1=C(SC(=N1)N=C(N)NC(=O)NC2CCC(CC2)Cl)C",
"C1CN(CC=C1C2=CC=C(S2)Cl)CCCNNC(=O)NN",
"C1=CC=C(C(=C1)CSCC(=O)NCCCC2NNNN2)Cl",
"CC1=CC(... | [
0.06678236275911331,
0.06285920739173889,
0.06215973198413849,
0.054785069078207016,
0.05426659807562828,
0.05168743059039116,
0.05092136189341545,
0.050412941724061966,
0.04544278606772423,
0.04345276951789856,
0.030803266912698746,
0.03076840564608574,
0.02998725324869156,
0.027052624151... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,326 | test | Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl | [M-H]- | null | null | 328.10043 | 20 | null | null | 5 | 116 | 0.033632 | CC1=CC(=O)N2C(=N1)SC(=N2)CN3CCCCC3CN.Cl | 0.047745 | [
"CC1=CC(=O)N2C(=N1)SC(=N2)CN3CCCCC3CN.Cl",
"CCCC(C(=S)N)N1CCN(CC1)C2=C(C(=O)NC=N2)Cl",
"CC1=CC(=O)N2C(=N1)SC(=N2)CN3CCCC3CNC.Cl",
"CC1=NN(C(=C1Cl)C(=O)NN(C2CCCCC2)C(=S)N)C",
"Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl",
"CCCNCCNC(=O)C1=CSC(=N1)C2=CN(N=C2)C.Cl",
"CC1=C(SC(=N1)N=C(N)NC(=O)NC2CCC(CC2)Cl)C",
"C... | [
0.0477454736828804,
0.04552368074655533,
0.042439285665750504,
0.036970485001802444,
0.03363199532032013,
0.02329360693693161,
0.018937692046165466,
0.015486732125282288,
0.014771543443202972,
0.013515783473849297,
0.005385563708841801,
0.005173739977180958,
0.0050631798803806305,
0.003831... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,327 | test | Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl | [M-H]- | null | null | 328.10043 | 60 | null | null | 3 | 116 | 0.056862 | CC1=NN(C(=C1Cl)C(=O)NN(C2CCCCC2)C(=S)N)C | 0.062906 | [
"CC1=NN(C(=C1Cl)C(=O)NN(C2CCCCC2)C(=S)N)C",
"CCCC(C(=S)N)N1CCN(CC1)C2=C(C(=O)NC=N2)Cl",
"Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl",
"CC1=NN(C(=C1Cl)C(=O)NNC(=S)NC2CCCCC2)C",
"CCCNCCNC(=O)C1=CSC(=N1)C2=CN(N=C2)C.Cl",
"CC1=C(SC(=N1)N=C(N)NC(=O)NC2CCC(CC2)Cl)C",
"C1CN(CC=C1C2=CC=C(S2)Cl)CCCNNC(=O)NN",
"CC1=C... | [
0.06290583312511444,
0.057963814586400986,
0.056862469762563705,
0.05429187789559364,
0.049282506108284,
0.04617369547486305,
0.043583642691373825,
0.043335624039173126,
0.043150462210178375,
0.03766530007123947,
0.03524208813905716,
0.031028736382722855,
0.028563866391777992,
0.0254680886... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,328 | test | Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl | [M-H]- | null | null | 328.10043 | 30 | null | null | 2 | 116 | 0.032948 | CC1=CC(=O)N2C(=N1)SC(=N2)CN3CCCCC3CN.Cl | 0.03411 | [
"CC1=CC(=O)N2C(=N1)SC(=N2)CN3CCCCC3CN.Cl",
"Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl",
"CCCC(C(=S)N)N1CCN(CC1)C2=C(C(=O)NC=N2)Cl",
"CC1=CC(=O)N2C(=N1)SC(=N2)CN3CCCC3CNC.Cl",
"CC1=NN(C(=C1Cl)C(=O)NN(C2CCCCC2)C(=S)N)C",
"CCCNCCNC(=O)C1=CSC(=N1)C2=CN(N=C2)C.Cl",
"CC1=C(SC(=N1)N=C(N)NC(=O)NC2CCC(CC2)Cl)C",
"C... | [
0.03411027789115906,
0.03294755518436432,
0.03282122313976288,
0.03069724701344967,
0.02863779477775097,
0.01553913950920105,
0.012436793185770512,
0.012402083724737167,
0.010926984250545502,
0.005137222353368998,
0.0008066371083259583,
-0.0005687912926077843,
-0.005413812585175037,
-0.008... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,329 | test | Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl | [M-H]- | null | null | 328.10043 | 20 | null | null | 5 | 116 | 0.02468 | CC1=CC(=O)N2C(=N1)SC(=N2)CN3CCCCC3CN.Cl | 0.032943 | [
"CC1=CC(=O)N2C(=N1)SC(=N2)CN3CCCCC3CN.Cl",
"CCCC(C(=S)N)N1CCN(CC1)C2=C(C(=O)NC=N2)Cl",
"CC1=CC(=O)N2C(=N1)SC(=N2)CN3CCCC3CNC.Cl",
"CC1=NN(C(=C1Cl)C(=O)NN(C2CCCCC2)C(=S)N)C",
"Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl",
"CC1=C(SC(=N1)N=C(N)NC(=O)NC2CCC(CC2)Cl)C",
"CC1=NN(C(=C1Cl)C(=O)NNC(=S)NC2CCCCC2)C",
"C... | [
0.03294333815574646,
0.028395680710673332,
0.027614833787083626,
0.02549629658460617,
0.024679727852344513,
0.007454863749444485,
0.006689595524221659,
0.005210841074585915,
0.0003251987509429455,
-0.004055599682033062,
-0.0076741911470890045,
-0.00918151531368494,
-0.01000615768134594,
-0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,330 | test | Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl | [M-H]- | null | null | 328.10043 | 30 | null | null | 2 | 116 | 0.032949 | CC1=CC(=O)N2C(=N1)SC(=N2)CN3CCCCC3CN.Cl | 0.034113 | [
"CC1=CC(=O)N2C(=N1)SC(=N2)CN3CCCCC3CN.Cl",
"Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl",
"CCCC(C(=S)N)N1CCN(CC1)C2=C(C(=O)NC=N2)Cl",
"CC1=CC(=O)N2C(=N1)SC(=N2)CN3CCCC3CNC.Cl",
"CC1=NN(C(=C1Cl)C(=O)NN(C2CCCCC2)C(=S)N)C",
"CCCNCCNC(=O)C1=CSC(=N1)C2=CN(N=C2)C.Cl",
"CC1=C(SC(=N1)N=C(N)NC(=O)NC2CCC(CC2)Cl)C",
"C... | [
0.03411341831088066,
0.03294938802719116,
0.03282349556684494,
0.030700234696269035,
0.02863970957696438,
0.015540950931608677,
0.01243925467133522,
0.012404375709593296,
0.010928850620985031,
0.005139433778822422,
0.0008097686804831028,
-0.0005657295696437359,
-0.005411602556705475,
-0.00... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,331 | test | Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl | [M-H]- | null | null | 328.10043 | 20 | null | null | 5 | 116 | 0.024568 | CC1=CC(=O)N2C(=N1)SC(=N2)CN3CCCCC3CN.Cl | 0.032829 | [
"CC1=CC(=O)N2C(=N1)SC(=N2)CN3CCCCC3CN.Cl",
"CCCC(C(=S)N)N1CCN(CC1)C2=C(C(=O)NC=N2)Cl",
"CC1=CC(=O)N2C(=N1)SC(=N2)CN3CCCC3CNC.Cl",
"CC1=NN(C(=C1Cl)C(=O)NN(C2CCCCC2)C(=S)N)C",
"Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl",
"CC1=C(SC(=N1)N=C(N)NC(=O)NC2CCC(CC2)Cl)C",
"CC1=NN(C(=C1Cl)C(=O)NNC(=S)NC2CCCCC2)C",
"C... | [
0.032828688621520996,
0.028259962797164917,
0.02749939076602459,
0.025431115180253983,
0.02456839010119438,
0.0073152389377355576,
0.006590015254914761,
0.0051538944244384766,
0.0002801092341542244,
-0.004253253806382418,
-0.0077273305505514145,
-0.009344233199954033,
-0.010068983770906925,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,332 | test | Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl | [M-H]- | null | null | 328.10043 | 60 | null | null | 3 | 116 | 0.056992 | CC1=NN(C(=C1Cl)C(=O)NN(C2CCCCC2)C(=S)N)C | 0.061821 | [
"CC1=NN(C(=C1Cl)C(=O)NN(C2CCCCC2)C(=S)N)C",
"CCCC(C(=S)N)N1CCN(CC1)C2=C(C(=O)NC=N2)Cl",
"Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl",
"CC1=NN(C(=C1Cl)C(=O)NNC(=S)NC2CCCCC2)C",
"CCCNCCNC(=O)C1=CSC(=N1)C2=CN(N=C2)C.Cl",
"CC1=C(SC(=N1)N=C(N)NC(=O)NC2CCC(CC2)Cl)C",
"CC1=CC(=O)N2C(=N1)SC(=N2)CN3CCCCC3CN.Cl",
"C1... | [
0.061820730566978455,
0.05932864546775818,
0.056992027908563614,
0.05259939655661583,
0.04823896288871765,
0.04631860554218292,
0.045531366020441055,
0.043935034424066544,
0.04215400293469429,
0.039880748838186264,
0.03441356495022774,
0.02933887206017971,
0.0277942456305027,
0.02498139254... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,333 | test | Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl | [M+H]+ | null | null | 330.11498 | 20 | null | null | 2 | 116 | 0.057902 | CCCNCCNC(=O)C1=CSC(=N1)C2=CN(N=C2)C.Cl | 0.059172 | [
"CCCNCCNC(=O)C1=CSC(=N1)C2=CN(N=C2)C.Cl",
"Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl",
"CN1CC(N(C1=O)C2=NN=C(S2)CCCCl)NC3CCC3",
"CC1=CC(=O)N2C(=N1)SC(=N2)CN3CCCCC3CN.Cl",
"CCCC(C(=S)N)N1CCN(CC1)C2=C(C(=O)NC=N2)Cl",
"CC1=CC(=O)N2C(=N1)SC(=N2)CN3CCCC3CNC.Cl",
"CC1=NN(C(=C1Cl)C(=O)NN(C2CCCCC2)C(=S)N)C",
"C1CN... | [
0.05917201191186905,
0.057902056723833084,
0.05780286714434624,
0.05674414336681366,
0.05576498061418533,
0.0537872277200222,
0.05295918136835098,
0.04910555109381676,
0.04256398230791092,
0.037884216755628586,
0.03777303919196129,
0.03520078584551811,
0.034514423459768295,
0.0309869684278... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,334 | test | Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl | [M+H]+ | null | null | 330.11498 | 20 | null | null | 4 | 116 | 0.041792 | CCCNCCNC(=O)C1=CSC(=N1)C2=CN(N=C2)C.Cl | 0.046509 | [
"CCCNCCNC(=O)C1=CSC(=N1)C2=CN(N=C2)C.Cl",
"CC1=CC(=O)N2C(=N1)SC(=N2)CN3CCCCC3CN.Cl",
"CN1CC(N(C1=O)C2=NN=C(S2)CCCCl)NC3CCC3",
"Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl",
"CC1=NN(C(=C1Cl)C(=O)NN(C2CCCCC2)C(=S)N)C",
"CC1=CC(=O)N2C(=N1)SC(=N2)CN3CCCC3CNC.Cl",
"CCCC(C(=S)N)N1CCN(CC1)C2=C(C(=O)NC=N2)Cl",
"C1CC... | [
0.04650886356830597,
0.044828951358795166,
0.044655174016952515,
0.04179247468709946,
0.040508680045604706,
0.0402366928756237,
0.040017057210206985,
0.03131237253546715,
0.02931096777319908,
0.0272525642067194,
0.024433298036456108,
0.022574519738554955,
0.0195141788572073,
0.018626557663... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,335 | test | Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl | [M+H]+ | null | null | 330.11498 | 60 | null | null | 5 | 116 | 0.048026 | CCCNCCNC(=O)C1=CSC(=N1)C2=CN(N=C2)C.Cl | 0.062074 | [
"CCCNCCNC(=O)C1=CSC(=N1)C2=CN(N=C2)C.Cl",
"CC1=NN(C(=C1Cl)C(=O)NN(C2CCCCC2)C(=S)N)C",
"CN1CC(N(C1=O)C2=NN=C(S2)CCCCl)NC3CCC3",
"CCCC(C(=S)N)N1CCN(CC1)C2=C(C(=O)NC=N2)Cl",
"Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl",
"C1CN(CC=C1C2=CC=C(S2)Cl)CCCNNC(=O)NN",
"CC1=NN(C(=C1Cl)C(=O)NNC(=S)NC2CCCCC2)C",
"CC1=CC(=... | [
0.06207409128546715,
0.05862987041473389,
0.055797282606363297,
0.05019257962703705,
0.048026055097579956,
0.04647564888000488,
0.04495968669652939,
0.044107165187597275,
0.04089798778295517,
0.04045550525188446,
0.038316551595926285,
0.03623494133353233,
0.03310806676745415,
0.03266806155... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,336 | test | Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl | [M+H]+ | null | null | 330.11498 | 15 | null | null | 1 | 116 | 0.044496 | Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl | 0.044496 | [
"Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl",
"CN1CC(N(C1=O)C2=NN=C(S2)CCCCl)NC3CCC3",
"CCCNCCNC(=O)C1=CSC(=N1)C2=CN(N=C2)C.Cl",
"CC1=NN(C(=C1Cl)C(=O)NN(C2CCCCC2)C(=S)N)C",
"CC1=CC(=O)N2C(=N1)SC(=N2)CN3CCCCC3CN.Cl",
"CC1=CC(=O)N2C(=N1)SC(=N2)CN3CCCC3CNC.Cl",
"CC1=NN(C(=C1Cl)C(=O)NNC(=S)NC2CCCCC2)C",
"C1CCN(... | [
0.04449640214443207,
0.03700681030750275,
0.03541965410113335,
0.03468788042664528,
0.027840495109558105,
0.025882530957460403,
0.024893011897802353,
0.024120617657899857,
0.023391596972942352,
0.01705685630440712,
0.013107366859912872,
0.01134057343006134,
0.011094244197010994,
0.01050056... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,337 | test | Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl | [M+H]+ | null | null | 330.11498 | 20 | null | null | 1 | 116 | 0.041887 | Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl | 0.041887 | [
"Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl",
"CCCNCCNC(=O)C1=CSC(=N1)C2=CN(N=C2)C.Cl",
"CN1CC(N(C1=O)C2=NN=C(S2)CCCCl)NC3CCC3",
"CC1=NN(C(=C1Cl)C(=O)NN(C2CCCCC2)C(=S)N)C",
"CC1=CC(=O)N2C(=N1)SC(=N2)CN3CCCCC3CN.Cl",
"CCCC(C(=S)N)N1CCN(CC1)C2=C(C(=O)NC=N2)Cl",
"CC1=NN(C(=C1Cl)C(=O)NNC(=S)NC2CCCCC2)C",
"CC1=C... | [
0.04188723489642143,
0.04064029082655907,
0.039912305772304535,
0.03813835233449936,
0.028889551758766174,
0.02624741941690445,
0.026182470843195915,
0.02583356201648712,
0.025359373539686203,
0.019951552152633667,
0.01653883047401905,
0.015448137186467648,
0.01521814614534378,
0.013654551... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,338 | test | Cc1c(C(=O)N2CCCC(S(C)(=O)=O)CC2)cc[nH]1 | [M-H]- | null | null | 283.11219 | 20 | null | null | 845 | 8,990 | 0.0786 | C1CCCC(CC1)(C#N)NC(=O)CSCCC(=O)O | 0.122602 | [
"C1CCCC(CC1)(C#N)NC(=O)CSCCC(=O)O",
"CCCNCC1=CC(=C(O1)C)S(=O)(=O)N(C)CC#C",
"CCNCC1=CC(=C(C=C1)OC)S(=O)(=O)NC2CC2",
"CCCCSCCC1(C(=O)NC(=O)NC1=O)CC=C",
"CC(=C)C(=O)OCCCCCCC1C(=O)NC(=S)N1",
"CCCNCC1=CC=C(O1)S(=O)(=O)NC(C)(C)C#C",
"C1CCC(CC1)CC(=O)NCCN2C(=O)CSC2=O",
"CCNCC1=CC=CC=C1S(=O)(=O)N2CCOCC2",
... | [
0.12260190397500992,
0.12228349596261978,
0.12187981605529785,
0.11904072761535645,
0.1163983941078186,
0.11609436571598053,
0.11566916853189468,
0.11507844924926758,
0.11478579044342041,
0.11360539495944977,
0.11350405216217041,
0.11332011222839355,
0.11328331381082535,
0.1124903708696365... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,339 | test | Cc1c(C(=O)N2CCCC(S(C)(=O)=O)CC2)cc[nH]1 | [M-H]- | null | null | 283.11219 | 20 | null | null | 771 | 8,990 | 0.074146 | C1CCCC(CC1)(C#N)NC(=O)CSCCC(=O)O | 0.122743 | [
"C1CCCC(CC1)(C#N)NC(=O)CSCCC(=O)O",
"CCCNCC1=CC(=C(O1)C)S(=O)(=O)N(C)CC#C",
"CCCCSCCC1(C(=O)NC(=O)NC1=O)CC=C",
"CC(=C)C(=O)OCCCCCCC1C(=O)NC(=S)N1",
"CCNCC1=CC(=C(C=C1)OC)S(=O)(=O)NC2CC2",
"CCCNCC1=CC=C(O1)S(=O)(=O)NC(C)(C)C#C",
"CNC(=O)C1CCC(CC1)CN2C(=O)CC(C2=O)S",
"CCCNCC1=CC=C(O1)S(=O)(=O)N(CC)CC#C"... | [
0.12274260818958282,
0.12142151594161987,
0.11759985983371735,
0.11676545441150665,
0.11521056294441223,
0.1144966334104538,
0.11137022078037262,
0.11100796610116959,
0.1099364310503006,
0.10977734625339508,
0.1096629649400711,
0.1095333993434906,
0.10948754847049713,
0.10932226479053497,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,340 | test | Cc1c(C(=O)N2CCCC(S(C)(=O)=O)CC2)cc[nH]1 | [M-H]- | null | null | 283.11219 | 60 | null | null | 1,548 | 8,990 | 0.050859 | C1CCCC(CC1)(C#N)NC(=O)CSCCC(=O)O | 0.122187 | [
"C1CCCC(CC1)(C#N)NC(=O)CSCCC(=O)O",
"CCC(=O)SCCCCCCN1C(=O)C=CNC1=O",
"CCCNCC1=CC(=C(O1)C)S(=O)(=O)N(C)CC#C",
"CC(=C)C(=O)OCCCCCCC1C(=O)NC(=S)N1",
"CCCCSCCC1(C(=O)NC(=O)NC1=O)CC=C",
"CCCCCCCSC1=NC(=O)NC(=C1C(=O)O)C",
"CCC(=O)OCCCCCCN1C=CC(=S)NC1=O",
"CCCNCC1=CC=C(O1)S(=O)(=O)NC(C)(C)C#C",
"CCN1C(=O)C... | [
0.1221872866153717,
0.12159828096628189,
0.12141323834657669,
0.11870920658111572,
0.11678242683410645,
0.11435884982347488,
0.11393962055444717,
0.11379134654998779,
0.11368662863969803,
0.11247806996107101,
0.11074267327785492,
0.10974061489105225,
0.10823137313127518,
0.1078042462468147... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,341 | test | Cc1c(C(=O)N2CCCC(S(C)(=O)=O)CC2)cc[nH]1 | [M-H]- | null | null | 283.11219 | 20 | null | null | 7 | 8,990 | 0.115313 | CCC(C1=NC(=NO1)C2CCCCS2)C(=O)OCC | 0.125533 | [
"CCC(C1=NC(=NO1)C2CCCCS2)C(=O)OCC",
"CCOC(=O)CC1=NC(=NO1)CSC2CCCCC2",
"COCCS(=O)(=O)C1CCN(CC1)C2=CC=NC=C2",
"CC(C)(C)N1CC(CC1=O)C(=O)NC2CCSC2=O",
"CCOC(=O)C(C)C1=NC(=NO1)CSC2CCCC2",
"CCCCN1CC(CC1=O)C(=O)NC2CCSC2=O",
"Cc1c(C(=O)N2CCCC(S(C)(=O)=O)CC2)cc[nH]1",
"CC1=CC(=C(C(=C1)OC)S(=O)(=O)N2CCNCC2)C",
... | [
0.125532865524292,
0.12314413487911224,
0.11993512511253357,
0.11798261851072311,
0.1171259731054306,
0.11628903448581696,
0.11531320959329605,
0.11451788991689682,
0.11418527364730835,
0.11377190053462982,
0.1137184202671051,
0.11335335671901703,
0.1129845678806305,
0.11286215484142303,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,342 | test | Cc1c(C(=O)N2CCCC(S(C)(=O)=O)CC2)cc[nH]1 | [M-H]- | null | null | 283.11219 | 45 | null | null | 2,436 | 8,990 | 0.067331 | CCC(=O)SCCCCCCN1C(=O)C=CNC1=O | 0.147979 | [
"CCC(=O)SCCCCCCN1C(=O)C=CNC1=O",
"CCCNCC1=CC(=C(O1)C)S(=O)(=O)N(C)CC#C",
"CCCCCCCSC1=NC(=O)NC(=C1C(=O)O)C",
"CCCCSCCC1(C(=O)NC(=O)NC1=O)CC=C",
"COCCCOCCOCC1=CC(=NC=C1)C(=S)N",
"COCCOCCCOCC1=CC(=NC=C1)C(=S)N",
"CCSCCCOC1=CC(=CC(=C1)OC)C(=NO)N",
"CCCNCC1=CC=C(O1)S(=O)(=O)NC(C)(C)C#C",
"CCC(=O)OCCCCCCN... | [
0.14797930419445038,
0.14420175552368164,
0.14109459519386292,
0.1407010853290558,
0.13869041204452515,
0.13824951648712158,
0.13814175128936768,
0.1376255750656128,
0.13745808601379395,
0.13698086142539978,
0.13666747510433197,
0.1347944736480713,
0.1346566528081894,
0.13460850715637207,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,343 | test | Cc1c(C(=O)N2CCCC(S(C)(=O)=O)CC2)cc[nH]1 | [M+FA]- | null | null | 329.11767 | 20 | null | null | 522 | 8,990 | 0.063608 | C1CCCC(CC1)(C#N)NC(=O)CSCCC(=O)O | 0.113902 | [
"C1CCCC(CC1)(C#N)NC(=O)CSCCC(=O)O",
"CNC(=O)C1CCC(CC1)CN2C(=O)CC(C2=O)S",
"CCCNCC1=CC(=C(O1)C)S(=O)(=O)N(C)CC#C",
"CC(=C)C(=O)OCCCCCCC1C(=O)NC(=S)N1",
"CCCCSCCC1(C(=O)NC(=O)NC1=O)CC=C",
"CCNCC1=C(OC(=C1S(=O)(=O)N(C)CC#C)C)C",
"CCNCC1=CC(=C(O1)C)S(=O)(=O)N(CC)CC#C",
"CCCNCC1=CC=C(O1)S(=O)(=O)NC(C)(C)C#... | [
0.11390161514282227,
0.10812829434871674,
0.10477577149868011,
0.1035071611404419,
0.10002481937408447,
0.09801402688026428,
0.09649103879928589,
0.09641993045806885,
0.09605948626995087,
0.09577473998069763,
0.09560106694698334,
0.09505684673786163,
0.09462404996156693,
0.0941030681133270... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,344 | test | Cc1c(C(=O)N2CCCC(S(C)(=O)=O)CC2)cc[nH]1 | [M+FA]- | null | null | 329.11767 | 20 | null | null | 239 | 8,990 | 0.045992 | CNC(=O)C1CCC(CC1)CN2C(=O)CC(C2=O)S | 0.094552 | [
"CNC(=O)C1CCC(CC1)CN2C(=O)CC(C2=O)S",
"C1CCCC(CC1)(C#N)NC(=O)CSCCC(=O)O",
"CN(C)S(=O)(=O)C1=CC=C(C=C1)OC2CCNCC2",
"CCNCC1=C(OC(=C1S(=O)(=O)N(C)CC#C)C)C",
"CC(=C)C(=O)OCCCCCCC1C(=O)NC(=S)N1",
"CN(C)S(=O)(=O)C1=CC=CC=C1OC2CCNCC2",
"CC(C)C(=O)C1=CC=C(S1)N.COC1CCNC1=O",
"CCNCC1=CC(=C(O1)C)S(=O)(=O)N(CC)CC... | [
0.09455180168151855,
0.0893382877111435,
0.07516807317733765,
0.07300424575805664,
0.0706091970205307,
0.07027536630630493,
0.06995095312595367,
0.06893250346183777,
0.06785958260297775,
0.067615807056427,
0.06761063635349274,
0.06758636236190796,
0.06723031401634216,
0.0672101080417633,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,345 | test | Cc1c(C(=O)N2CCCC(S(C)(=O)=O)CC2)cc[nH]1 | [M+FA]- | null | null | 329.11767 | 60 | null | null | 578 | 8,990 | 0.035701 | C1CCCC(CC1)(C#N)NC(=O)CSCCC(=O)O | 0.095074 | [
"C1CCCC(CC1)(C#N)NC(=O)CSCCC(=O)O",
"CNC(=O)C1CCC(CC1)CN2C(=O)CC(C2=O)S",
"CC(=C)C(=O)OCCCCCCC1C(=O)NC(=S)N1",
"CCCNCC1=CC(=C(O1)C)S(=O)(=O)N(C)CC#C",
"CCNCC1=C(OC(=C1S(=O)(=O)N(C)CC#C)C)C",
"CCCCSCCC1(C(=O)NC(=O)NC1=O)CC=C",
"CCNCC1=CC(=C(O1)C)S(=O)(=O)N(CC)CC#C",
"CN(C(=O)CSCCC(=O)O)C1(CCCCC1)C#N",
... | [
0.0950738787651062,
0.08828040212392807,
0.08359837532043457,
0.0801006481051445,
0.07555246353149414,
0.07410594820976257,
0.0735098198056221,
0.07311073690652847,
0.07200165092945099,
0.07054950296878815,
0.06921367347240448,
0.0688730999827385,
0.06808418780565262,
0.06763962656259537,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
508,346 | test | Cc1c(C(=O)N2CCCC(S(C)(=O)=O)CC2)cc[nH]1 | [M+FA]- | null | null | 329.11767 | 15 | null | null | 25 | 8,990 | 0.03367 | CNC(=O)C1CCC(CC1)CN2C(=O)CC(C2=O)S | 0.073106 | [
"CNC(=O)C1CCC(CC1)CN2C(=O)CC(C2=O)S",
"CC(C)OC(=O)N1C(=O)C2(CCCCC2)N(C1=S)C",
"CN(C)S(=O)(=O)C1=CC=C(C=C1)OC2CCNCC2",
"CC1(CC2=C(C=CN2CCCS(=O)(=O)N)C(=O)C1)C",
"CC1=C(C=C(C=C1)NC2CCCOCC2)S(=O)(=O)N",
"CN1CCN(CC1)C(=O)C2C3CCC(C2C(=O)S)O3",
"CN(C)S(=O)(=O)C1=CC=C(C=C1)OC2CCCC2N",
"CC(C)C1=CC2=C(C(=C1)S(... | [
0.07310604304075241,
0.04892713949084282,
0.04814457893371582,
0.045607782900333405,
0.044014085084199905,
0.04282185062766075,
0.04245388135313988,
0.04207393899559975,
0.04005112498998642,
0.03834407031536102,
0.038330078125,
0.0380081944167614,
0.037457000464200974,
0.03733764588832855,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
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