sample_idx int64 503k 560k | fold stringclasses 1
value | smiles stringlengths 11 317 | adduct stringclasses 11
values | precursor_type null | ionmode null | precursor_mz float64 115 1.47k | collision_energy float64 15 75 | instrument_type null | spectrum_id null | rank int64 1 31.5k | n_candidates int64 2 31.5k | gt_score float64 -0.36 0.72 | top1_smiles stringlengths 8 317 | top1_score float64 -0.31 0.74 | top_candidates listlengths 2 50 | top_scores listlengths 2 50 | method stringclasses 4
values | display_name stringclasses 4
values | score_semantics stringclasses 1
value | zero_spectrum_embedding int64 0 0 ⌀ | tie_break_rule stringclasses 1
value | n_top_score_ties int64 1 3 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
506,047 | test | O=C(O)c1n[nH]c(CCNC(=O)C2CCSCC2)c1 | [M-H]- | null | null | 282.09179 | 20 | null | null | 1,890 | 6,462 | 0.048332 | COC(=O)C1C2CCCC2NC3C1C(=O)NC(=S)N3 | 0.102964 | [
"COC(=O)C1C2CCCC2NC3C1C(=O)NC(=S)N3",
"C1CCN(CC1)CCN2C(=O)C(=CNC2=S)C(=O)O",
"C1CCN(CC1)C(=O)CN2C=CN=C2SCC(=O)O",
"C1CC1N2C=NC=C2CSCCC(C(=O)O)NC=O",
"CC(=O)C1(CNCCN1S(=O)(=O)N)C2=CC=CC=C2",
"CC(C(=O)N1CCCCC1)NC2=NC=C(S2)C(=O)O",
"CC(C(=O)N1CCCC1)NC2=NC=C(S2)C(=O)OC",
"CC(C)(C)OC(=O)N1CCC2=C(C1)C(=O)NC... | [
0.10296440124511719,
0.10258440673351288,
0.0932040736079216,
0.09320202469825745,
0.09049470722675323,
0.08899973332881927,
0.0875970795750618,
0.08610731363296509,
0.08584773540496826,
0.08577778935432434,
0.085593581199646,
0.0844586044549942,
0.0843578428030014,
0.08343256264925003,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,048 | test | O=C(O)c1n[nH]c(CCNC(=O)C2CCSCC2)c1 | [M-H]- | null | null | 282.09179 | 20 | null | null | 3,016 | 6,462 | 0.060109 | COC(=O)C1C2CCCC2NC3C1C(=O)NC(=S)N3 | 0.114943 | [
"COC(=O)C1C2CCCC2NC3C1C(=O)NC(=S)N3",
"C1CCN(CC1)CCN2C(=O)C(=CNC2=S)C(=O)O",
"C1CCC(C1)(C(=S)N)C(=O)NC2CCC(=O)NC2=O",
"C1CCC(CC1)(C(=S)N)C(=O)N2CC(=O)NC(=O)C2",
"CN1C(=C(C=N1)C(=O)NCCSCC(=O)O)C2CC2",
"C1CC(NC1)C(=O)NC(=O)C2CSC3N2C(=O)CC3",
"CC1CC(C1)(C(=S)N)C(=O)NC2CCC(=O)NC2=O",
"CC(=O)C1(CNCCN1S(=O)... | [
0.11494290828704834,
0.10951054096221924,
0.10281242430210114,
0.10088010877370834,
0.10032062232494354,
0.09968866407871246,
0.09880924969911575,
0.09853026270866394,
0.0984644740819931,
0.09832030534744263,
0.09790820628404617,
0.09655363857746124,
0.09639091789722443,
0.0963407605886459... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,049 | test | O=C(O)c1n[nH]c(CCNC(=O)C2CCSCC2)c1 | [M-H]- | null | null | 282.09179 | 60 | null | null | 1,337 | 6,462 | 0.035199 | C1CCN(CC1)CCN2C(=O)C(=CNC2=S)C(=O)O | 0.08931 | [
"C1CCN(CC1)CCN2C(=O)C(=CNC2=S)C(=O)O",
"C1CC1N2C=NC=C2CSCCC(C(=O)O)NC=O",
"C1CCN(CC1)C(=O)CN2C=CN=C2SCC(=O)O",
"CNCCCCC1=CC2=C(C=C(O2)S(=O)(=O)N)C=N1",
"COC(=O)C1C2CCCC2NC3C1C(=O)NC(=S)N3",
"CC(C(=O)N1CCCC1)NC2=NC=C(S2)C(=O)OC",
"CN1C(=O)CC2=C1C=CC(=C2)S(=O)(=O)NCCCN",
"CC(=O)C1(CNCCN1S(=O)(=O)N)C2=CC... | [
0.08930983394384384,
0.08560331910848618,
0.07993409037590027,
0.07955770939588547,
0.07699398696422577,
0.07642440497875214,
0.07587248086929321,
0.07527102530002594,
0.07500627636909485,
0.07460475713014603,
0.0739704817533493,
0.07381444424390793,
0.07268120348453522,
0.0725191235542297... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,050 | test | O=C(O)c1n[nH]c(CCNC(=O)C2CCSCC2)c1 | [M-H]- | null | null | 282.09179 | 30 | null | null | 3,139 | 6,462 | 0.076076 | C1CCN(CC1)CCN2C(=O)C(=CNC2=S)C(=O)O | 0.133497 | [
"C1CCN(CC1)CCN2C(=O)C(=CNC2=S)C(=O)O",
"C1CCC(CC1)(C(=S)N)C(=O)N2CC(=O)NC(=O)C2",
"C1CC(SC1)C(=O)N2CCC3(CC2)C(=O)NC(=O)N3",
"C1CC(=O)NC2C1CN(CC2)C(=O)C3CSC(=O)N3",
"C1CN=C(C=C1)S(=O)(=O)N2CCN3C(C2)CCC3=O",
"C1CC1NC(=O)CCCNCC2=CSC(=N2)C(=O)O",
"C1CCSC(C1)C(=O)N2CCC3(C2)C(=O)NC(=O)N3",
"COC(=O)C1C2CCCC2... | [
0.13349668681621552,
0.12413114309310913,
0.1222849041223526,
0.12157388031482697,
0.12135310471057892,
0.11858975887298584,
0.11767730116844177,
0.11722452193498611,
0.1170351654291153,
0.11669556796550751,
0.11668774485588074,
0.11666418612003326,
0.11665089428424835,
0.11636821180582047... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,051 | test | O=C(O)c1n[nH]c(CCNC(=O)C2CCSCC2)c1 | [M-H]- | null | null | 282.09179 | 20 | null | null | 3,552 | 6,462 | 0.052288 | COC(=O)C1C2CCCC2NC3C1C(=O)NC(=S)N3 | 0.098395 | [
"COC(=O)C1C2CCCC2NC3C1C(=O)NC(=S)N3",
"C1CC(=O)NC2C1CN(CC2)C(=O)C3CSC(=O)N3",
"C1CC(NC1)C(=O)NC(=O)C2CSC3N2C(=O)CC3",
"C1CC1NC(=O)C2CSCN2C(=O)C3CCC(=O)N3",
"C1CCC(C1)(C(=S)N)C(=O)NC2CCC(=O)NC2=O",
"C1CCN2C(=CC(=N2)C(=O)NS(=O)(=O)C3CCC3)C1",
"C1CCC(CC1)(C(=S)N)C(=O)N2CC(=O)NC(=O)C2",
"C1CC(C2C1CN(C2)S(... | [
0.09839531779289246,
0.09676957130432129,
0.0955323800444603,
0.09265166521072388,
0.09240320324897766,
0.09225411713123322,
0.09098774939775467,
0.09089880436658859,
0.09082227945327759,
0.08983686566352844,
0.08919348567724228,
0.08840768784284592,
0.0877111479640007,
0.08758179843425751... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,052 | test | O=C(O)c1n[nH]c(CCNC(=O)C2CCSCC2)c1 | [M-H]- | null | null | 282.09179 | 60 | null | null | 1,337 | 6,462 | 0.035199 | C1CCN(CC1)CCN2C(=O)C(=CNC2=S)C(=O)O | 0.08931 | [
"C1CCN(CC1)CCN2C(=O)C(=CNC2=S)C(=O)O",
"C1CC1N2C=NC=C2CSCCC(C(=O)O)NC=O",
"C1CCN(CC1)C(=O)CN2C=CN=C2SCC(=O)O",
"CNCCCCC1=CC2=C(C=C(O2)S(=O)(=O)N)C=N1",
"COC(=O)C1C2CCCC2NC3C1C(=O)NC(=S)N3",
"CC(C(=O)N1CCCC1)NC2=NC=C(S2)C(=O)OC",
"CN1C(=O)CC2=C1C=CC(=C2)S(=O)(=O)NCCCN",
"CC(=O)C1(CNCCN1S(=O)(=O)N)C2=CC... | [
0.08930982649326324,
0.08560331165790558,
0.07993408292531967,
0.07955770939588547,
0.07699398696422577,
0.07642439007759094,
0.07587248086929321,
0.07527101039886475,
0.07500628381967545,
0.07460475713014603,
0.07397047430276871,
0.07381444424390793,
0.07268121838569641,
0.072519123554229... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,053 | test | O=C(O)c1n[nH]c(CCNC(=O)C2CCSCC2)c1 | [M-H]- | null | null | 282.09179 | 30 | null | null | 3,139 | 6,462 | 0.076076 | C1CCN(CC1)CCN2C(=O)C(=CNC2=S)C(=O)O | 0.133497 | [
"C1CCN(CC1)CCN2C(=O)C(=CNC2=S)C(=O)O",
"C1CCC(CC1)(C(=S)N)C(=O)N2CC(=O)NC(=O)C2",
"C1CC(SC1)C(=O)N2CCC3(CC2)C(=O)NC(=O)N3",
"C1CC(=O)NC2C1CN(CC2)C(=O)C3CSC(=O)N3",
"C1CN=C(C=C1)S(=O)(=O)N2CCN3C(C2)CCC3=O",
"C1CC1NC(=O)CCCNCC2=CSC(=N2)C(=O)O",
"C1CCSC(C1)C(=O)N2CCC3(C2)C(=O)NC(=O)N3",
"COC(=O)C1C2CCCC2... | [
0.13349668681621552,
0.12413114309310913,
0.1222849041223526,
0.12157388031482697,
0.12135310471057892,
0.11858975887298584,
0.11767730116844177,
0.11722452193498611,
0.1170351654291153,
0.11669556796550751,
0.11668774485588074,
0.11666418612003326,
0.11665089428424835,
0.11636821180582047... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,054 | test | O=C(O)c1n[nH]c(CCNC(=O)C2CCSCC2)c1 | [M-H]- | null | null | 282.09179 | 20 | null | null | 3,478 | 6,462 | 0.052227 | COC(=O)C1C2CCCC2NC3C1C(=O)NC(=S)N3 | 0.099498 | [
"COC(=O)C1C2CCCC2NC3C1C(=O)NC(=S)N3",
"C1CC(=O)NC2C1CN(CC2)C(=O)C3CSC(=O)N3",
"C1CC(NC1)C(=O)NC(=O)C2CSC3N2C(=O)CC3",
"C1CC1NC(=O)C2CSCN2C(=O)C3CCC(=O)N3",
"C1CCN2C(=CC(=N2)C(=O)NS(=O)(=O)C3CCC3)C1",
"C1CCC(C1)(C(=S)N)C(=O)NC2CCC(=O)NC2=O",
"C1CC(C2C1CN(C2)S(=O)(=O)C3=CC(=NC=C3)N)O",
"C1CCC(CC1)(C(=S)... | [
0.09949753433465958,
0.09639577567577362,
0.09559310227632523,
0.09228202700614929,
0.09211477637290955,
0.09202411025762558,
0.09103044867515564,
0.09061526507139206,
0.09057195484638214,
0.08911068737506866,
0.08908398449420929,
0.08847486972808838,
0.0872069001197815,
0.0872010365128517... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,055 | test | CCOC(=O)c1c(C)nc(NC(=O)NCC2CC2)s1 | [M-H]- | null | null | 282.09179 | 20 | null | null | 1,143 | 6,462 | 0.074517 | C1CCN(CC1)CCN2C(=O)C(=CNC2=S)C(=O)O | 0.130699 | [
"C1CCN(CC1)CCN2C(=O)C(=CNC2=S)C(=O)O",
"CN1C(=O)CC2=C1C=CC(=C2)S(=O)(=O)NCCCN",
"CNCCCCC1=CC2=C(C=C(O2)S(=O)(=O)N)C=N1",
"C1=CC2=C(NC=C2S(=O)(=O)NCCCCCO)N=C1",
"COCCCNS(=O)(=O)C1=CNC2=C1C=C(C=C2)N",
"C1CC1N2C=NC=C2CSCCC(C(=O)O)NC=O",
"COCCCNS(=O)(=O)C1=CNC2=C1C=CC(=C2)N",
"CC1C2=C(C=CC(=C2)S(=O)(=O)NC... | [
0.13069888949394226,
0.12094207853078842,
0.12077257037162781,
0.11874747276306152,
0.1163882464170456,
0.11629132926464081,
0.11594503372907639,
0.11461886763572693,
0.11436119675636292,
0.11366836726665497,
0.11341263353824615,
0.1133217066526413,
0.11270557343959808,
0.11150761693716049... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,056 | test | CCOC(=O)c1c(C)nc(NC(=O)NCC2CC2)s1 | [M-H]- | null | null | 282.09179 | 20 | null | null | 846 | 6,462 | 0.076725 | C1CCN(CC1)CCN2C(=O)C(=CNC2=S)C(=O)O | 0.130524 | [
"C1CCN(CC1)CCN2C(=O)C(=CNC2=S)C(=O)O",
"CNCCCCC1=CC2=C(C=C(O2)S(=O)(=O)N)C=N1",
"CN1C(=O)CC2=C1C=CC(=C2)S(=O)(=O)NCCCN",
"C1=CC2=C(NC=C2S(=O)(=O)NCCCCCO)N=C1",
"COCCCNS(=O)(=O)C1=CNC2=C1C=CC(=C2)N",
"COCCCNS(=O)(=O)C1=CNC2=C1C=C(C=C2)N",
"C1CCC(CC1)N2C(=O)C(=NNC2=S)CCC(=O)O",
"C1CC1N2C=NC=C2CSCCC(C(=O... | [
0.1305244266986847,
0.11764832586050034,
0.11715404689311981,
0.11446940898895264,
0.11440148949623108,
0.11407284438610077,
0.11362703144550323,
0.11288551241159439,
0.11265231668949127,
0.1125936508178711,
0.11130550503730774,
0.11103704571723938,
0.1110227033495903,
0.110416941344738,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,057 | test | CCOC(=O)c1c(C)nc(NC(=O)NCC2CC2)s1 | [M-H]- | null | null | 282.09179 | 60 | null | null | 3,520 | 6,462 | 0.067765 | COCCOCCN1C2=C(C=CC(=N2)OC)NC1=S | 0.138522 | [
"COCCOCCN1C2=C(C=CC(=N2)OC)NC1=S",
"C1=CSC2=NC(=CN21)CC(=O)NCCCOCCO",
"C1CC1NC(=O)CCCNCC2=CSC(=N2)C(=O)O",
"CCOCCNS(=O)(=O)C1=CNC2=C1C=CC(=C2)N",
"CCOCCNS(=O)(=O)C1=CNC2=C1C=C(C=C2)N",
"CCCNCCCN1C(=O)C2=C(S1(=O)=O)N=CC=C2",
"COCCCNS(=O)(=O)C1=CNC2=C1C=CC(=C2)N",
"CC1=C(SC2=C1C(=O)NC(=N2)CNOCCOC)C",
... | [
0.13852211833000183,
0.13779807090759277,
0.13701078295707703,
0.13618135452270508,
0.1345805674791336,
0.1334792971611023,
0.13260796666145325,
0.13045960664749146,
0.12990938127040863,
0.1297537386417389,
0.12857192754745483,
0.12843963503837585,
0.12770044803619385,
0.1274724304676056,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,058 | test | CCOC(=O)c1c(C)nc(NC(=O)NCC2CC2)s1 | [M-H]- | null | null | 282.09179 | 30 | null | null | 512 | 6,462 | 0.083477 | C1CCN(CC1)CCN2C(=O)C(=CNC2=S)C(=O)O | 0.130719 | [
"C1CCN(CC1)CCN2C(=O)C(=CNC2=S)C(=O)O",
"CNCCCCC1=CC2=C(C=C(O2)S(=O)(=O)N)C=N1",
"C1CC1NC(=O)CCCNCC2=CSC(=N2)C(=O)O",
"COCCCNS(=O)(=O)C1=CNC2=C1C=CC(=C2)N",
"C1CCC(CC1)N2C(=O)C(=NNC2=S)CCC(=O)O",
"CN1C(=O)CC2=C1C=CC(=C2)S(=O)(=O)NCCCN",
"COCCCNS(=O)(=O)C1=CNC2=C1C=C(C=C2)N",
"C1=CC2=NN(N=C2C=C1)CCCCCCS... | [
0.13071899116039276,
0.12014417350292206,
0.11927475780248642,
0.11747507750988007,
0.11737664043903351,
0.1166139617562294,
0.11658180505037308,
0.11527103930711746,
0.1144006997346878,
0.11424395442008972,
0.1140328198671341,
0.1137557178735733,
0.11363447457551956,
0.11297804862260818,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,059 | test | CCOC(=O)c1c(C)nc(NC(=O)NCC2CC2)s1 | [M-H]- | null | null | 282.09179 | 20 | null | null | 372 | 6,462 | 0.071104 | C1CCN(CC1)CCN2C(=O)C(=CNC2=S)C(=O)O | 0.119987 | [
"C1CCN(CC1)CCN2C(=O)C(=CNC2=S)C(=O)O",
"C1CCN(CC1)C(=O)CN2C=CN=C2SCC(=O)O",
"C1CCC(CC1)N2C(=O)C(=NNC2=S)CCC(=O)O",
"C1CC1N2C=NC=C2CSCCC(C(=O)O)NC=O",
"CN1C(=O)CC2=C1C=CC(=C2)S(=O)(=O)NCCCN",
"CNCCCCC1=CC2=C(C=C(O2)S(=O)(=O)N)C=N1",
"CC(C(=O)N1CCCC1)NC2=NC=C(S2)C(=O)OC",
"CC(=O)C1(CNCCN1S(=O)(=O)N)C2=C... | [
0.1199871376156807,
0.10418124496936798,
0.10283708572387695,
0.10117268562316895,
0.0996466800570488,
0.09867333620786667,
0.09681044518947601,
0.09548872709274292,
0.09545587748289108,
0.09473803639411926,
0.09381736069917679,
0.0932496041059494,
0.09322361648082733,
0.09260060638189316,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,060 | test | CCOC(=O)c1c(C)nc(NC(=O)NCC2CC2)s1 | [M-H]- | null | null | 282.09179 | 60 | null | null | 3,520 | 6,462 | 0.067767 | COCCOCCN1C2=C(C=CC(=N2)OC)NC1=S | 0.138523 | [
"COCCOCCN1C2=C(C=CC(=N2)OC)NC1=S",
"C1=CSC2=NC(=CN21)CC(=O)NCCCOCCO",
"C1CC1NC(=O)CCCNCC2=CSC(=N2)C(=O)O",
"CCOCCNS(=O)(=O)C1=CNC2=C1C=CC(=C2)N",
"CCOCCNS(=O)(=O)C1=CNC2=C1C=C(C=C2)N",
"CCCNCCCN1C(=O)C2=C(S1(=O)=O)N=CC=C2",
"COCCCNS(=O)(=O)C1=CNC2=C1C=CC(=C2)N",
"CC1=C(SC2=C1C(=O)NC(=N2)CNOCCOC)C",
... | [
0.1385226845741272,
0.13779819011688232,
0.1370115876197815,
0.13618174195289612,
0.13458049297332764,
0.133479505777359,
0.1326085329055786,
0.13046032190322876,
0.12990957498550415,
0.12975430488586426,
0.12857186794281006,
0.12843899428844452,
0.12770143151283264,
0.12747174501419067,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,061 | test | CCOC(=O)c1c(C)nc(NC(=O)NCC2CC2)s1 | [M-H]- | null | null | 282.09179 | 30 | null | null | 512 | 6,462 | 0.083379 | C1CCN(CC1)CCN2C(=O)C(=CNC2=S)C(=O)O | 0.130604 | [
"C1CCN(CC1)CCN2C(=O)C(=CNC2=S)C(=O)O",
"CNCCCCC1=CC2=C(C=C(O2)S(=O)(=O)N)C=N1",
"C1CC1NC(=O)CCCNCC2=CSC(=N2)C(=O)O",
"COCCCNS(=O)(=O)C1=CNC2=C1C=CC(=C2)N",
"C1CCC(CC1)N2C(=O)C(=NNC2=S)CCC(=O)O",
"CN1C(=O)CC2=C1C=CC(=C2)S(=O)(=O)NCCCN",
"COCCCNS(=O)(=O)C1=CNC2=C1C=C(C=C2)N",
"C1=CC2=NN(N=C2C=C1)CCCCCCS... | [
0.13060352206230164,
0.12001082301139832,
0.11918780952692032,
0.11736862361431122,
0.11727733910083771,
0.11648209393024445,
0.11648062616586685,
0.1151554062962532,
0.11430719494819641,
0.11413227021694183,
0.11392877250909805,
0.11366944760084152,
0.11354953050613403,
0.1128562390804290... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,062 | test | CCOC(=O)c1c(C)nc(NC(=O)NCC2CC2)s1 | [M-H]- | null | null | 282.09179 | 20 | null | null | 364 | 6,462 | 0.07113 | C1CCN(CC1)CCN2C(=O)C(=CNC2=S)C(=O)O | 0.119919 | [
"C1CCN(CC1)CCN2C(=O)C(=CNC2=S)C(=O)O",
"C1CCN(CC1)C(=O)CN2C=CN=C2SCC(=O)O",
"C1CCC(CC1)N2C(=O)C(=NNC2=S)CCC(=O)O",
"C1CC1N2C=NC=C2CSCCC(C(=O)O)NC=O",
"CN1C(=O)CC2=C1C=CC(=C2)S(=O)(=O)NCCCN",
"CNCCCCC1=CC2=C(C=C(O2)S(=O)(=O)N)C=N1",
"CC(C(=O)N1CCCC1)NC2=NC=C(S2)C(=O)OC",
"CC(C)(C)OC(=O)N1CCC2=C(C1)C(=O... | [
0.11991875618696213,
0.10416634380817413,
0.10278774797916412,
0.10105614364147186,
0.09947346150875092,
0.09864507615566254,
0.09682080149650574,
0.09546750783920288,
0.09545761346817017,
0.09464669972658157,
0.09383039176464081,
0.09332086145877838,
0.093149334192276,
0.0925646722316742,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,063 | test | CCOC(=O)c1c(C)nc(NC(=O)NCC2CC2)s1 | [M+H]+ | null | null | 284.10634 | 20 | null | null | 2,197 | 6,462 | 0.052008 | C1CCN(CC1)CCN2C(=O)C(=CNC2=S)C(=O)O | 0.114306 | [
"C1CCN(CC1)CCN2C(=O)C(=CNC2=S)C(=O)O",
"C1CC1N2C=NC=C2CSCCC(C(=O)O)NC=O",
"CN1C(=O)CC2=C1C=CC(=C2)S(=O)(=O)NCCCN",
"COC(=O)C1C2CCCC2NC3C1C(=O)NC(=S)N3",
"C1CCN(CC1)C(=O)CN2C=CN=C2SCC(=O)O",
"CC1C2=C(C=CC(=C2)S(=O)(=O)NCCNC)NC1=O",
"CNCCCCC1=CC2=C(C=C(O2)S(=O)(=O)N)C=N1",
"CCOCCCS(=O)(=O)C1=NC2=C(N1)C=... | [
0.11430637538433075,
0.10530407726764679,
0.10019160062074661,
0.09834091365337372,
0.09768778085708618,
0.09703946113586426,
0.09689643979072571,
0.09685446321964264,
0.09600099921226501,
0.09535563737154007,
0.09519319981336594,
0.09460596740245819,
0.09427835047245026,
0.093679577112197... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,064 | test | CCOC(=O)c1c(C)nc(NC(=O)NCC2CC2)s1 | [M+H]+ | null | null | 284.10634 | 20 | null | null | 2,270 | 6,462 | 0.043525 | C1CCN(CC1)CCN2C(=O)C(=CNC2=S)C(=O)O | 0.102739 | [
"C1CCN(CC1)CCN2C(=O)C(=CNC2=S)C(=O)O",
"COC(=O)C1C2CCCC2NC3C1C(=O)NC(=S)N3",
"C1CC1N2C=NC=C2CSCCC(C(=O)O)NC=O",
"CCC1C(=O)NC(=O)CN1C(=O)C2(CCC2)C(=S)N",
"CC(=O)C1(CNCCN1S(=O)(=O)N)C2=CC=CC=C2",
"CC(C)(C)OC(=O)N1CCC2=C(C1)C(=O)NC(=S)N2",
"CC(C(=O)N1CCCC1)NC2=NC=C(S2)C(=O)OC",
"C1CCC(C1)(C(=S)N)C(=O)NC2... | [
0.10273881256580353,
0.10013310611248016,
0.09024553745985031,
0.0858144462108612,
0.08543272316455841,
0.08447786420583725,
0.0842975527048111,
0.08422835171222687,
0.08383423089981079,
0.08372131735086441,
0.08327098190784454,
0.08310861140489578,
0.08239591121673584,
0.08237914741039276... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,065 | test | CCOC(=O)c1c(C)nc(NC(=O)NCC2CC2)s1 | [M+H]+ | null | null | 284.10634 | 30 | null | null | 870 | 6,462 | 0.036879 | COC(=O)C1C2CCCC2NC3C1C(=O)NC(=S)N3 | 0.086803 | [
"COC(=O)C1C2CCCC2NC3C1C(=O)NC(=S)N3",
"C1CCN(CC1)CCN2C(=O)C(=CNC2=S)C(=O)O",
"CC(C)(C)OC(=O)N1CCC2=C(C1)C(=O)NC(=S)N2",
"C1CCC(C1)(C(=S)N)C(=O)NC2CCC(=O)NC2=O",
"CCC1C(=O)NC(=O)CN1C(=O)C2(CCC2)C(=S)N",
"CC1CC(C1)(C(=S)N)C(=O)NC2CCC(=O)NC2=O",
"CC(=O)C1(CNCCN1S(=O)(=O)N)C2=CC=CC=C2",
"C1CCC(CC1)N2C(=O)... | [
0.08680294454097748,
0.0827096700668335,
0.07580141723155975,
0.07192932814359665,
0.07113264501094818,
0.07107892632484436,
0.0702366828918457,
0.06980650871992111,
0.06953969597816467,
0.06936696916818619,
0.06816278398036957,
0.06760165095329285,
0.06754015386104584,
0.06750153005123138... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,066 | test | CCOC(=O)c1c(C)nc(NC(=O)NCC2CC2)s1 | [M+H]+ | null | null | 284.10634 | 60 | null | null | 1,214 | 6,462 | 0.079528 | C1CCN(CC1)CCN2C(=O)C(=CNC2=S)C(=O)O | 0.136532 | [
"C1CCN(CC1)CCN2C(=O)C(=CNC2=S)C(=O)O",
"COCCCNS(=O)(=O)C1=CNC2=C1C=CC(=C2)N",
"CNCCCCC1=CC2=C(C=C(O2)S(=O)(=O)N)C=N1",
"C1CC1NC(=O)CCCNCC2=CSC(=N2)C(=O)O",
"C1=CC2=NN(N=C2C=C1)CCCCCCS(=O)(=O)O",
"COCCCNS(=O)(=O)C1=CNC2=C1C=C(C=C2)N",
"C1CCC(CC1)N2C(=O)C(=NNC2=S)CCC(=O)O",
"CN1C(=O)CC2=C1C=CC(=C2)S(=O)... | [
0.13653235137462616,
0.12179940193891525,
0.12154440581798553,
0.1213071420788765,
0.12026222050189972,
0.11930228769779205,
0.11841817200183868,
0.11833290755748749,
0.11788945645093918,
0.11708593368530273,
0.11693523824214935,
0.11655385047197342,
0.11649003624916077,
0.1161223724484443... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,067 | test | CCOC(=O)c1c(C)nc(NC(=O)NCC2CC2)s1 | [M+H]+ | null | null | 284.10634 | 15 | null | null | 2,518 | 6,462 | 0.001697 | COC(=O)C1C2CCCC2NC3C1C(=O)NC(=S)N3 | 0.086348 | [
"COC(=O)C1C2CCCC2NC3C1C(=O)NC(=S)N3",
"CC(C)(C)OC(=O)N1CCC2=C(C1)C(=O)NC(=S)N2",
"CCC1C(=O)NC(=O)CN1C(=O)C2(CCC2)C(=S)N",
"C1CCC(C1)(C(=S)N)C(=O)NC2CCC(=O)NC2=O",
"C1CC(NC1)C(=O)NC(=O)C2CSC3N2C(=O)CC3",
"CC1CC(C1)(C(=S)N)C(=O)NC2CCC(=O)NC2=O",
"C=C(C1=CC(=CO1)NS(=O)O)N2CC3CNCC3C2",
"C1CCN(CC1)CCN2C(=O... | [
0.08634833991527557,
0.05326683074235916,
0.052874963730573654,
0.0525132454931736,
0.04988063871860504,
0.04928107559680939,
0.04838164895772934,
0.046660415828228,
0.04524485021829605,
0.0443074032664299,
0.043471045792102814,
0.043260857462882996,
0.043199460953474045,
0.042428798973560... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,068 | test | CCOC(=O)c1c(C)nc(NC(=O)NCC2CC2)s1 | [M+H]+ | null | null | 284.10634 | 20 | null | null | 2,090 | 6,462 | 0.008807 | COC(=O)C1C2CCCC2NC3C1C(=O)NC(=S)N3 | 0.087827 | [
"COC(=O)C1C2CCCC2NC3C1C(=O)NC(=S)N3",
"CC(C)(C)OC(=O)N1CCC2=C(C1)C(=O)NC(=S)N2",
"CCC1C(=O)NC(=O)CN1C(=O)C2(CCC2)C(=S)N",
"C1CCC(C1)(C(=S)N)C(=O)NC2CCC(=O)NC2=O",
"C1CCN(CC1)CCN2C(=O)C(=CNC2=S)C(=O)O",
"CC1CC(C1)(C(=S)N)C(=O)NC2CCC(=O)NC2=O",
"C=C(C1=CC(=CO1)NS(=O)O)N2CC3CNCC3C2",
"C1CC(NC1)C(=O)NC(=O... | [
0.08782665431499481,
0.060108035802841187,
0.058866795152425766,
0.057519592344760895,
0.056761763989925385,
0.05518714338541031,
0.05292695015668869,
0.05175765976309776,
0.04954055696725845,
0.049469176679849625,
0.04917856678366661,
0.04857521504163742,
0.04853661358356476,
0.0484263524... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,069 | test | CCOC(=O)c1c(C)nc(NC(=O)NCC2CC2)s1 | [M+H]+ | null | null | 284.10634 | 60 | null | null | 1,190 | 6,462 | 0.079354 | C1CCN(CC1)CCN2C(=O)C(=CNC2=S)C(=O)O | 0.136102 | [
"C1CCN(CC1)CCN2C(=O)C(=CNC2=S)C(=O)O",
"COCCCNS(=O)(=O)C1=CNC2=C1C=CC(=C2)N",
"C1CC1NC(=O)CCCNCC2=CSC(=N2)C(=O)O",
"CNCCCCC1=CC2=C(C=C(O2)S(=O)(=O)N)C=N1",
"C1=CC2=NN(N=C2C=C1)CCCCCCS(=O)(=O)O",
"COCCCNS(=O)(=O)C1=CNC2=C1C=C(C=C2)N",
"C1CCC(CC1)N2C(=O)C(=NNC2=S)CCC(=O)O",
"CN1C(=O)CC2=C1C=CC(=C2)S(=O)... | [
0.13610246777534485,
0.12123043835163116,
0.12089978158473969,
0.1208987832069397,
0.11964353919029236,
0.11871011555194855,
0.11806322634220123,
0.11767932772636414,
0.11723539978265762,
0.11657658219337463,
0.11641358584165573,
0.11596780270338058,
0.11579820513725281,
0.1155122891068458... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,070 | test | CCOC(=O)c1c(C)nc(NC(=O)NCC2CC2)s1 | [M+H]+ | null | null | 284.10634 | 20 | null | null | 2,035 | 6,462 | 0.009006 | COC(=O)C1C2CCCC2NC3C1C(=O)NC(=S)N3 | 0.088339 | [
"COC(=O)C1C2CCCC2NC3C1C(=O)NC(=S)N3",
"CC(C)(C)OC(=O)N1CCC2=C(C1)C(=O)NC(=S)N2",
"CCC1C(=O)NC(=O)CN1C(=O)C2(CCC2)C(=S)N",
"C1CCC(C1)(C(=S)N)C(=O)NC2CCC(=O)NC2=O",
"C1CCN(CC1)CCN2C(=O)C(=CNC2=S)C(=O)O",
"CC1CC(C1)(C(=S)N)C(=O)NC2CCC(=O)NC2=O",
"C=C(C1=CC(=CO1)NS(=O)O)N2CC3CNCC3C2",
"C1CC(NC1)C(=O)NC(=O... | [
0.0883394181728363,
0.06023528799414635,
0.05882834643125534,
0.05732676014304161,
0.056571442633867264,
0.055148713290691376,
0.05311845615506172,
0.051827676594257355,
0.049341097474098206,
0.04933847859501839,
0.04909902811050415,
0.04853733628988266,
0.04845037683844566,
0.048155479133... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,071 | test | CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1 | [M+H]+ | null | null | 284.10634 | 20 | null | null | 2,225 | 6,462 | 0.097139 | C1CC23CC1CC2N(S(=O)(=O)C3)C(C4=CC=NN4)O | 0.155458 | [
"C1CC23CC1CC2N(S(=O)(=O)C3)C(C4=CC=NN4)O",
"C1CN(CCN1)C2=C3C(=CC=C2)N(CCO3)S(=O)O",
"C1CC2CC1C3C2C3NS(=O)(=O)C4=C(C=NN4)CO",
"CC1=NN=C(N1C2CCOC2C3CC3)SCC(=O)O",
"C1CC2C(CC1N2)C3=NC(=NO3)C4CCS(=O)(=O)C4",
"CCC1=NN=C(N1C2CC3CCC2O3)SCC(=O)O",
"COC(=O)C1=NN(C=N1)C2CCOC3(C2)CCSC3",
"CN1C2CCC1CC(C2)C3=NOC(=... | [
0.15545836091041565,
0.14826276898384094,
0.14411398768424988,
0.14351321756839752,
0.14322513341903687,
0.14269699156284332,
0.14184391498565674,
0.14116200804710388,
0.1410154104232788,
0.14100758731365204,
0.1404409259557724,
0.14043985307216644,
0.13976965844631195,
0.1391306221485138,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,072 | test | CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1 | [M+H]+ | null | null | 284.10634 | 20 | null | null | 1,987 | 6,462 | 0.099733 | C1CC23CC1CC2N(S(=O)(=O)C3)C(C4=CC=NN4)O | 0.149959 | [
"C1CC23CC1CC2N(S(=O)(=O)C3)C(C4=CC=NN4)O",
"C1CN(CCN1)C2=C3C(=CC=C2)N(CCO3)S(=O)O",
"C1CC2CC1C3C2C3NS(=O)(=O)C4=C(C=NN4)CO",
"COC(=O)C1=NN(C=N1)C2CCOC3(C2)CCSC3",
"COC(=O)C1=CN(N=N1)C2CCOC3(C2)CCSC3",
"CCCN1C=C(N=C1)NS(=O)(=O)C2=C(OC(=C2)C)C",
"CC1=NN=C(N1C2CCOC2C3CC3)SCC(=O)O",
"CC1=CC(=NN1)C(=O)N2C(... | [
0.14995905756950378,
0.14671874046325684,
0.14537997543811798,
0.14320749044418335,
0.1428961455821991,
0.1418846845626831,
0.1418408751487732,
0.1418028175830841,
0.14167527854442596,
0.14117272198200226,
0.14094695448875427,
0.1408081352710724,
0.14076471328735352,
0.14033207297325134,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,073 | test | CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1 | [M+H]+ | null | null | 284.10634 | 30 | null | null | 2,126 | 6,462 | 0.074219 | CC(C)(C1=CC=NS1)C(=O)NC2CCCN(C2=O)O | 0.110344 | [
"CC(C)(C1=CC=NS1)C(=O)NC2CCCN(C2=O)O",
"C1CCCN(C(=O)CC1)CC(=O)OCC2=NSN=C2",
"CCCN1C=C(N=C1)NS(=O)(=O)C2=C(OC(=C2)C)C",
"CC1=CC=C(O1)C(C)NCC(COC2=NSN=C2)O",
"C1CC2C(CCN2C1)NS(=O)(=O)C3=CNC=CC3=O",
"CC1=CSC(=N1)C(C)N(C)C(=O)CN2CCOC2=O",
"CCOC(=O)C1(CCCCC1)NC(=O)C2=NSN=C2",
"CC1=CSC(=N1)NC(=O)CN2CC(C2)C(... | [
0.1103442832827568,
0.10701649636030197,
0.10476440191268921,
0.1041310727596283,
0.10402761399745941,
0.10322496294975281,
0.1025892123579979,
0.10232968628406525,
0.10232257843017578,
0.10179398208856583,
0.10172469913959503,
0.10148598998785019,
0.10137253999710083,
0.10105817019939423,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,074 | test | CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1 | [M+H]+ | null | null | 284.10634 | 60 | null | null | 1,889 | 6,462 | 0.114108 | C1CN=C(C=C1)S(=O)(=O)N2CCN3C(C2)CCC3=O | 0.159816 | [
"C1CN=C(C=C1)S(=O)(=O)N2CCN3C(C2)CCC3=O",
"C1CN(CCN1CC(=O)NCC(=O)O)C2=CC=CS2",
"C1CN(CCN1CC(=O)O)C(=O)NCC2=CSC=C2",
"C1CCC(C1)NC(=O)N2CC(C2)N3C(=O)CSC3=O",
"CS(=O)N1CCC(C1)NC(=O)C2=NOC(=C2)C3CC3",
"CC1=C(C(=NO1)C)S(=O)(=O)NCCCN2C=CC=C2",
"CC1=CSC(=N1)CCCNC(=O)CN2CCOC2=O",
"CC1=CSC(=N1)C(C)N(C)C(=O)CN2... | [
0.15981599688529968,
0.15351083874702454,
0.14874279499053955,
0.1483573615550995,
0.14820243418216705,
0.14780041575431824,
0.14711233973503113,
0.1468203216791153,
0.1466207504272461,
0.14637497067451477,
0.14634409546852112,
0.14633256196975708,
0.14596697688102722,
0.14568573236465454,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,075 | test | CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1 | [M+H]+ | null | null | 284.10634 | 15 | null | null | 308 | 6,462 | 0.077282 | CC(C1CN(C1)C(=O)NC(C)C2=NC=CS2)C(=O)O | 0.100569 | [
"CC(C1CN(C1)C(=O)NC(C)C2=NC=CS2)C(=O)O",
"COC(=O)C(CC1=CN=CN1)NC(=O)C2CCSC2",
"CC(C)C1=CSC(=N1)NC(=O)NC(C2CC2)C(=O)O",
"CC1=CSC(=N1)NC(=O)NC2CCCC(C2)C(=O)O",
"C1CN(CCN1)C2=C3C(=CC=C2)N(CCO3)S(=O)O",
"CC(C)(C)C1=CSC(=N1)N2CCC(C2=O)NC(=O)O",
"COC(=O)C1=CN(N=N1)C2CCOC3(C2)CCSC3",
"CC1=CSC(=N1)NC(=O)CN2CC... | [
0.10056906938552856,
0.09630896151065826,
0.09518595784902573,
0.0944918692111969,
0.09430961310863495,
0.09389004856348038,
0.09388937056064606,
0.09374930709600449,
0.09351690113544464,
0.09332141280174255,
0.09285057336091995,
0.09255408495664597,
0.09244616329669952,
0.0910724848508834... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,076 | test | CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1 | [M+H]+ | null | null | 284.10634 | 20 | null | null | 1,320 | 6,462 | 0.070894 | CCCN1C=C(N=C1)NS(=O)(=O)C2=C(OC(=C2)C)C | 0.110411 | [
"CCCN1C=C(N=C1)NS(=O)(=O)C2=C(OC(=C2)C)C",
"CC1=CSC(=N1)NC(=O)CN2CC(C2)C(C)C(=O)O",
"CCC(C)(C(=O)O)NC(=O)CC1=CSC2=NCCN12",
"CC(C)C(C(=O)O)NC(=O)CC1=CSC2=NCCN12",
"CC1CCN(C1C(=O)O)C(=O)C2=CSC(=N2)C(C)N",
"COCC1=NSC(=N1)NC2CC3C2CC(C3)C(=O)O",
"CCCC(C(=O)O)NC(=O)CC1=CSC2=NCCN12",
"COC(=O)C1=CN(N=N1)C2CCO... | [
0.1104108989238739,
0.11007101833820343,
0.10694274306297302,
0.10539774596691132,
0.10523668676614761,
0.10515130311250687,
0.10331055521965027,
0.10310201346874237,
0.10230603814125061,
0.10222077369689941,
0.10119670629501343,
0.10116012394428253,
0.10026383399963379,
0.0992432087659835... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,077 | test | CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1 | [M+H]+ | null | null | 284.10634 | 60 | null | null | 1,781 | 6,462 | 0.114141 | C1CN=C(C=C1)S(=O)(=O)N2CCN3C(C2)CCC3=O | 0.159357 | [
"C1CN=C(C=C1)S(=O)(=O)N2CCN3C(C2)CCC3=O",
"C1CN(CCN1CC(=O)NCC(=O)O)C2=CC=CS2",
"CS(=O)N1CCC(C1)NC(=O)C2=NOC(=C2)C3CC3",
"C1CCC(C1)NC(=O)N2CC(C2)N3C(=O)CSC3=O",
"C1CN(CCN1CC(=O)O)C(=O)NCC2=CSC=C2",
"CC1=CSC(=N1)C(C)N(C)C(=O)CN2CCOC2=O",
"CC1=C(C(=NO1)C)S(=O)(=O)NCCCN2C=CC=C2",
"CC(C)(C1=CC=NS1)C(=O)NC2... | [
0.15935739874839783,
0.15239407122135162,
0.14835543930530548,
0.14770591259002686,
0.14758607745170593,
0.14672866463661194,
0.14662909507751465,
0.1461268663406372,
0.14595133066177368,
0.14574073255062103,
0.1456945836544037,
0.14548680186271667,
0.1453181356191635,
0.1450973004102707,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,078 | test | CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1 | [M+H]+ | null | null | 284.10634 | 20 | null | null | 1,116 | 6,462 | 0.067958 | CC1=CSC(=N1)NC(=O)CN2CC(C2)C(C)C(=O)O | 0.105191 | [
"CC1=CSC(=N1)NC(=O)CN2CC(C2)C(C)C(=O)O",
"CCCN1C=C(N=C1)NS(=O)(=O)C2=C(OC(=C2)C)C",
"COCC1=NSC(=N1)NC2CC3C2CC(C3)C(=O)O",
"CC1CCN(C1C(=O)O)C(=O)C2=CSC(=N2)C(C)N",
"CCC(C)(C(=O)O)NC(=O)CC1=CSC2=NCCN12",
"COC(=O)C1=CN(N=N1)C2CCOC3(C2)CCSC3",
"CCOC(=O)C1=C(SN=C1N)NC2CC3CCC2O3",
"CC(C)C(C(=O)O)NC(=O)CC1=C... | [
0.1051909327507019,
0.10389532148838043,
0.10139010846614838,
0.10098527371883392,
0.10096690058708191,
0.09951681643724442,
0.09864538908004761,
0.09847993403673172,
0.09719382226467133,
0.09711713343858719,
0.09705394506454468,
0.09683016687631607,
0.09670515358448029,
0.0956286042928695... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,079 | test | O=C(O)c1n[nH]c(CCNC(=O)C2CCSCC2)c1 | [M+H]+ | null | null | 284.10634 | 20 | null | null | 1,068 | 6,462 | 0.060356 | C1CCN(CC1)CCN2C(=O)C(=CNC2=S)C(=O)O | 0.114582 | [
"C1CCN(CC1)CCN2C(=O)C(=CNC2=S)C(=O)O",
"COCCCNS(=O)(=O)C1=CNC2=C1C=C(C=C2)N",
"C1CC1NC(=O)CCCNCC2=CSC(=N2)C(=O)O",
"CCOCCNS(=O)(=O)C1=CNC2=C1C=C(C=C2)N",
"COCCCNS(=O)(=O)C1=CNC2=C1C=CC(=C2)N",
"C1=CC2=NN(N=C2C=C1)CCCCCCS(=O)(=O)O",
"CCOCCCS(=O)(=O)C1=NC2=C(N1)C=C(C=C2)N",
"C1CC1N2C=NC=C2CSCCC(C(=O)O)N... | [
0.11458247900009155,
0.09862082451581955,
0.0978776067495346,
0.09713518619537354,
0.09659220278263092,
0.09627202153205872,
0.09612683951854706,
0.09571234881877899,
0.09479794651269913,
0.09477871656417847,
0.09425011277198792,
0.09424221515655518,
0.09386488795280457,
0.0930973142385482... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,080 | test | O=C(O)c1n[nH]c(CCNC(=O)C2CCSCC2)c1 | [M+H]+ | null | null | 284.10634 | 20 | null | null | 2,467 | 6,462 | 0.050502 | C1CCN(CC1)CCN2C(=O)C(=CNC2=S)C(=O)O | 0.105754 | [
"C1CCN(CC1)CCN2C(=O)C(=CNC2=S)C(=O)O",
"C1CC1NC(=O)CCCNCC2=CSC(=N2)C(=O)O",
"C1=CC2=NN(N=C2C=C1)CCCCCCS(=O)(=O)O",
"CCOCCNS(=O)(=O)C1=CNC2=C1C=C(C=C2)N",
"COCCCNS(=O)(=O)C1=CNC2=C1C=CC(=C2)N",
"CCOCCNS(=O)(=O)C1=CNC2=C1C=CC(=C2)N",
"COCCCNS(=O)(=O)C1=CNC2=C1C=C(C=C2)N",
"C1CCN2C(=C(C=N2)C(=O)NCCSCC(=O... | [
0.10575416684150696,
0.10207778960466385,
0.09722481667995453,
0.09705378115177155,
0.09671296179294586,
0.0962221771478653,
0.09579640626907349,
0.09555008262395859,
0.09514458477497101,
0.09491795301437378,
0.09487637132406235,
0.09447629749774933,
0.09366437792778015,
0.0932017192244529... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,081 | test | O=C(O)c1n[nH]c(CCNC(=O)C2CCSCC2)c1 | [M+H]+ | null | null | 284.10634 | 60 | null | null | 89 | 6,462 | 0.085014 | C1CCN(CC1)CCN2C(=O)C(=CNC2=S)C(=O)O | 0.117021 | [
"C1CCN(CC1)CCN2C(=O)C(=CNC2=S)C(=O)O",
"C1CCN(CC1)C(=O)CN2C=CN=C2SCC(=O)O",
"CN1C(=O)CC2=C1C=CC(=C2)S(=O)(=O)NCCCN",
"CS(=O)(=O)N1CCC(CC1)NCC2=CC=C(O2)C#N",
"CC(C)(C)OC(=O)N1CC2=C(C1)N=C(NC2=O)SC",
"CC1=CC(=NO1)CS(=O)(=O)N2CCC(CC2)(C)C#N",
"CC1=C(C(=NO1)C)S(=O)(=O)N2CCC(CC2)(C)C#N",
"C=CCNC(=O)C1=CC(=... | [
0.11702118813991547,
0.11041118204593658,
0.10991442203521729,
0.10386960208415985,
0.10361556708812714,
0.10318067669868469,
0.10156579315662384,
0.10013307631015778,
0.10008089989423752,
0.09904053062200546,
0.09701140969991684,
0.09695903956890106,
0.09615837037563324,
0.095681160688400... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,082 | test | O=C(O)c1n[nH]c(CCNC(=O)C2CCSCC2)c1 | [M+H]+ | null | null | 284.10634 | 30 | null | null | 2,447 | 6,462 | 0.052985 | C1CC1NC(=O)CCCNCC2=CSC(=N2)C(=O)O | 0.108389 | [
"C1CC1NC(=O)CCCNCC2=CSC(=N2)C(=O)O",
"C1CC(=O)NC2C1CN(CC2)C(=O)C3CSC(=O)N3",
"C1CC(SC1)C(=O)N2CCC3(CC2)C(=O)NC(=O)N3",
"CNC(=O)C1CNCCN1C(=O)C2=CC(=CS2)OC",
"C1CCC(CC1)(C(=S)N)C(=O)N2CC(=O)NC(=O)C2",
"C1CCSC(C1)C(=O)N2CCC3(C2)C(=O)NC(=O)N3",
"CCOCCNS(=O)(=O)C1=CNC2=C1C=CC(=C2)N",
"COC1=CSC(=C1)C(=O)NC2... | [
0.10838940739631653,
0.1000804677605629,
0.09547998756170273,
0.09431835263967514,
0.0942649096250534,
0.0942099392414093,
0.09395565837621689,
0.09320949018001556,
0.09244769811630249,
0.09150078147649765,
0.0913257822394371,
0.09084290266036987,
0.09079836308956146,
0.0906105563044548,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,083 | test | O=C(O)c1n[nH]c(CCNC(=O)C2CCSCC2)c1 | [M+H]+ | null | null | 284.10634 | 20 | null | null | 4,350 | 6,462 | 0.020396 | CC(=[N+](C)CC(=O)NCC(=NCC#C)[O-])SC(=O)C | 0.08752 | [
"CC(=[N+](C)CC(=O)NCC(=NCC#C)[O-])SC(=O)C",
"CSCCC(C(=O)O)NC(=O)C(=CNCC=C)C#N",
"C1CC(=O)NC2C1CN(CC2)C(=O)C3CSC(=O)N3",
"COCCOCCS(=O)C1=NC2=C(N1)C=C(C=C2)N",
"C1CCC(C1)(C(=S)N)C(=O)NC2CCC(=O)NC2=O",
"CC1CC(C1)(C(=S)N)C(=O)N2CC(=O)NC(=O)C2C",
"C1CC1NC(=O)CCCNCC2=CSC(=N2)C(=O)O",
"CC1CC(C1)(C(=S)N)C(=O)... | [
0.08752018213272095,
0.08528560400009155,
0.08153695613145828,
0.08045022189617157,
0.07850127667188644,
0.07798419892787933,
0.0775657445192337,
0.07663831859827042,
0.0749950185418129,
0.07386867702007294,
0.07384873926639557,
0.07374031096696854,
0.07367266714572906,
0.07310070842504501... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,084 | test | CC(C)c1c(S(C)(=O)=O)cc(C(=O)N=C(N)N)cc1 | [M-H]- | null | null | 282.09179 | 20 | null | null | 2,932 | 6,462 | 0.021004 | C1CCN(CC1)C(=O)CN2C=CN=C2SCC(=O)O | 0.089747 | [
"C1CCN(CC1)C(=O)CN2C=CN=C2SCC(=O)O",
"CC1C2[N+]1(C=CN2)C(C3=CC=CC=[N+]3C)S(=O)(=O)O",
"C1CCN(CC1)CCN2C(=O)C(=CNC2=S)C(=O)O",
"CC(C(=O)N1CCCC1)N2C=CN=C2SCC(=O)O",
"CC(C)C(CO)N1C2=C(C=C(C=C2)S(=O)(=O)C)N=N1",
"C1CC1N2C=NC=C2CSCCC(C(=O)O)NC=O",
"COC(=O)C1C2CCCC2NC3C1C(=O)NC(=S)N3",
"CCOC(=O)C1=C2C=CC(NS(... | [
0.08974669873714447,
0.08559313416481018,
0.07844386249780655,
0.07790804654359818,
0.07714436948299408,
0.07648704946041107,
0.07628857344388962,
0.07617214322090149,
0.07576432079076767,
0.07549099624156952,
0.07546108216047287,
0.07370443642139435,
0.07334552705287933,
0.072796471416950... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,085 | test | CC(C)c1c(S(C)(=O)=O)cc(C(=O)N=C(N)N)cc1 | [M-H]- | null | null | 282.09179 | 20 | null | null | 2,931 | 6,462 | 0.021011 | C1CCN(CC1)C(=O)CN2C=CN=C2SCC(=O)O | 0.089735 | [
"C1CCN(CC1)C(=O)CN2C=CN=C2SCC(=O)O",
"CC1C2[N+]1(C=CN2)C(C3=CC=CC=[N+]3C)S(=O)(=O)O",
"C1CCN(CC1)CCN2C(=O)C(=CNC2=S)C(=O)O",
"CC(C(=O)N1CCCC1)N2C=CN=C2SCC(=O)O",
"CC(C)C(CO)N1C2=C(C=C(C=C2)S(=O)(=O)C)N=N1",
"C1CC1N2C=NC=C2CSCCC(C(=O)O)NC=O",
"COC(=O)C1C2CCCC2NC3C1C(=O)NC(=S)N3",
"CCOC(=O)C1=C2C=CC(NS(... | [
0.08973495662212372,
0.08557582646608353,
0.07844231277704239,
0.07789133489131927,
0.0771302580833435,
0.07648757100105286,
0.07626830041408539,
0.07616811990737915,
0.07575634121894836,
0.07548022270202637,
0.0754430964589119,
0.07369525730609894,
0.07333865761756897,
0.07278823107481003... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,086 | test | CC(C)c1c(S(C)(=O)=O)cc(C(=O)N=C(N)N)cc1 | [M-H]- | null | null | 282.09179 | 60 | null | null | 67 | 6,462 | 0.003554 | COC(=O)CCCNC(=O)CC1=CSC2=NCCN12 | 0.018965 | [
"COC(=O)CCCNC(=O)CC1=CSC2=NCCN12",
"C1=CC(=CC=C1CC(C(=O)O)N)NC(=O)C(CS)N",
"CCCN(CCC)S(=O)(=O)C1=CC=CC2=NON=C21",
"CCC(C#N)S(=O)(=O)NCC(C1=CC=C(C=C1)N)O",
"CC(CC(=O)O)SCC(=O)N(CCC#N)CCC#N",
"CCCC(C(=O)O)NC(=O)CC1=CSC2=NCCN12",
"C1=CSC(=C1C#N)NC(=O)CCN(CCO)CCO",
"CC(=[N+](C)CC(=O)NCC(=NCC#C)[O-])SC(=O)... | [
0.01896517351269722,
0.014886184595525265,
0.014600688591599464,
0.014389139600098133,
0.013950798660516739,
0.01371052861213684,
0.01318902987986803,
0.013123545795679092,
0.012354441918432713,
0.01185491681098938,
0.011773349717259407,
0.010075723752379417,
0.01003897376358509,
0.0099712... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,087 | test | CC(C)c1c(S(C)(=O)=O)cc(C(=O)N=C(N)N)cc1 | [M-H]- | null | null | 282.09179 | 30 | null | null | 2,061 | 6,462 | 0.011231 | CC1C2[N+]1(C=CN2)C(C3=CC=CC=[N+]3C)S(=O)(=O)O | 0.067275 | [
"CC1C2[N+]1(C=CN2)C(C3=CC=CC=[N+]3C)S(=O)(=O)O",
"C1CCN(CC1)C(=O)CN2C=CN=C2SCC(=O)O",
"COC(=O)C1C2CCCC2NC3C1C(=O)NC(=S)N3",
"C1CC1N2C=NC=C2CSCCC(C(=O)O)NC=O",
"C1CCN(CC1)CCN2C(=O)C(=CNC2=S)C(=O)O",
"CN1C(=O)C2C3CNC(=O)C(C2C1=O)(N3)CCSC",
"CC(C(=O)N1CCCCC1)NC2=NC=C(S2)C(=O)O",
"CCOC(=O)C1=C2C=CC(NS(=N)... | [
0.0672752857208252,
0.06428512930870056,
0.06371873617172241,
0.06289523839950562,
0.06043429300189018,
0.06005304306745529,
0.059422679245471954,
0.05888113006949425,
0.05853121355175972,
0.058356720954179764,
0.05723588913679123,
0.05630110949277878,
0.05598597228527069,
0.05593725293874... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,088 | test | CC(C)c1c(S(C)(=O)=O)cc(C(=O)N=C(N)N)cc1 | [M-H]- | null | null | 282.09179 | 20 | null | null | 4,743 | 6,462 | 0.012632 | C1CCN(CC1)C(=O)CN2C=CN=C2SCC(=O)O | 0.105611 | [
"C1CCN(CC1)C(=O)CN2C=CN=C2SCC(=O)O",
"CC1C2[N+]1(C=CN2)C(C3=CC=CC=[N+]3C)S(=O)(=O)O",
"COC(=O)C1C2CCCC2NC3C1C(=O)NC(=S)N3",
"CC(C(=O)N1CCCC1)N2C=CN=C2SCC(=O)O",
"CC1(C(N2C(S1)C(C2=O)NC3=NCCC3)C(=O)O)C",
"CN1C(=O)C2C3CNC(=O)C(C2C1=O)(N3)CCSC",
"CC(C)(C)OC(=O)N1CC2=C(C1)N=C(NC2=O)SC",
"CC(C)C(CO)N1C2=C(... | [
0.10561103373765945,
0.09744541347026825,
0.0954514890909195,
0.09521742910146713,
0.08937985450029373,
0.08704609423875809,
0.08684384822845459,
0.0864826887845993,
0.0864797905087471,
0.08629961311817169,
0.08583914488554001,
0.0855875313282013,
0.08476114273071289,
0.08404035866260529,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,089 | test | CC(C)c1c(S(C)(=O)=O)cc(C(=O)N=C(N)N)cc1 | [M+Cl]- | null | null | 318.06846 | 20 | null | null | 1,718 | 6,462 | 0.024958 | CC1C2[N+]1(C=CN2)C(C3=CC=CC=[N+]3C)S(=O)(=O)O | 0.085933 | [
"CC1C2[N+]1(C=CN2)C(C3=CC=CC=[N+]3C)S(=O)(=O)O",
"C1CCN(CC1)C(=O)CN2C=CN=C2SCC(=O)O",
"CC(C)C(CO)N1C2=C(C=C(C=C2)S(=O)(=O)C)N=N1",
"CN1C(=O)C2C3CNC(=O)C(C2C1=O)(N3)CCSC",
"CC(C(=O)N1CCCC1)N2C=CN=C2SCC(=O)O",
"CCOC(=O)C1=C2C=CC(NS(=N)(=O)C2=CN1C)C",
"C1CC1N2C=NC=C2CSCCC(C(=O)O)NC=O",
"CC(C)CNCC1=CC2=C(... | [
0.08593285828828812,
0.08273904770612717,
0.07951085269451141,
0.07367103546857834,
0.07259206473827362,
0.07237987220287323,
0.0721282958984375,
0.07200353592634201,
0.07071074843406677,
0.0704752504825592,
0.06880109757184982,
0.06866241246461868,
0.0677495151758194,
0.06757485866546631,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,090 | test | CC(C)c1c(S(C)(=O)=O)cc(C(=O)N=C(N)N)cc1 | [M+Cl]- | null | null | 318.06846 | 20 | null | null | 2,244 | 6,462 | 0.025465 | CC1C2[N+]1(C=CN2)C(C3=CC=CC=[N+]3C)S(=O)(=O)O | 0.088195 | [
"CC1C2[N+]1(C=CN2)C(C3=CC=CC=[N+]3C)S(=O)(=O)O",
"C1CCN(CC1)C(=O)CN2C=CN=C2SCC(=O)O",
"CC(C)C(CO)N1C2=C(C=C(C=C2)S(=O)(=O)C)N=N1",
"CC(C(=O)N1CCCC1)N2C=CN=C2SCC(=O)O",
"CC(C)(C)OC(=O)N1CC2=C(C1)N=C(NC2=O)SC",
"CN1C(=O)C2C3CNC(=O)C(C2C1=O)(N3)CCSC",
"CC(C)CNCC1=CC2=C(C=C(O2)S(=O)(=O)N)C=N1",
"CC1=C(C=C... | [
0.08819486200809479,
0.08778755366802216,
0.0821022018790245,
0.07821174710988998,
0.07595838606357574,
0.0751720443367958,
0.07378274202346802,
0.07298803329467773,
0.07295934855937958,
0.07282768189907074,
0.07211778312921524,
0.07202024757862091,
0.07143627107143402,
0.07068154215812683... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,091 | test | CC(C)c1c(S(C)(=O)=O)cc(C(=O)N=C(N)N)cc1 | [M+Cl]- | null | null | 318.06846 | 60 | null | null | 67 | 6,462 | 0.003554 | COC(=O)CCCNC(=O)CC1=CSC2=NCCN12 | 0.018965 | [
"COC(=O)CCCNC(=O)CC1=CSC2=NCCN12",
"C1=CC(=CC=C1CC(C(=O)O)N)NC(=O)C(CS)N",
"CCCN(CCC)S(=O)(=O)C1=CC=CC2=NON=C21",
"CCC(C#N)S(=O)(=O)NCC(C1=CC=C(C=C1)N)O",
"CC(CC(=O)O)SCC(=O)N(CCC#N)CCC#N",
"CCCC(C(=O)O)NC(=O)CC1=CSC2=NCCN12",
"C1=CSC(=C1C#N)NC(=O)CCN(CCO)CCO",
"CC(=[N+](C)CC(=O)NCC(=NCC#C)[O-])SC(=O)... | [
0.01896517351269722,
0.014886184595525265,
0.014600688591599464,
0.014389139600098133,
0.013950798660516739,
0.01371052861213684,
0.01318902987986803,
0.013123545795679092,
0.012354441918432713,
0.01185491681098938,
0.011773349717259407,
0.010075723752379417,
0.01003897376358509,
0.0099712... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,092 | test | CC(C)c1c(S(C)(=O)=O)cc(C(=O)N=C(N)N)cc1 | [M+Cl]- | null | null | 318.06846 | 15 | null | null | 67 | 6,462 | 0.003554 | COC(=O)CCCNC(=O)CC1=CSC2=NCCN12 | 0.018965 | [
"COC(=O)CCCNC(=O)CC1=CSC2=NCCN12",
"C1=CC(=CC=C1CC(C(=O)O)N)NC(=O)C(CS)N",
"CCCN(CCC)S(=O)(=O)C1=CC=CC2=NON=C21",
"CCC(C#N)S(=O)(=O)NCC(C1=CC=C(C=C1)N)O",
"CC(CC(=O)O)SCC(=O)N(CCC#N)CCC#N",
"CCCC(C(=O)O)NC(=O)CC1=CSC2=NCCN12",
"C1=CSC(=C1C#N)NC(=O)CCN(CCO)CCO",
"CC(=[N+](C)CC(=O)NCC(=NCC#C)[O-])SC(=O)... | [
0.01896517351269722,
0.014886184595525265,
0.014600688591599464,
0.014389139600098133,
0.013950798660516739,
0.01371052861213684,
0.01318902987986803,
0.013123545795679092,
0.012354441918432713,
0.01185491681098938,
0.011773349717259407,
0.010075723752379417,
0.01003897376358509,
0.0099712... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,093 | test | CC(C)c1c(S(C)(=O)=O)cc(C(=O)N=C(N)N)cc1 | [M+Cl]- | null | null | 318.06846 | 20 | null | null | 67 | 6,462 | 0.003554 | COC(=O)CCCNC(=O)CC1=CSC2=NCCN12 | 0.018965 | [
"COC(=O)CCCNC(=O)CC1=CSC2=NCCN12",
"C1=CC(=CC=C1CC(C(=O)O)N)NC(=O)C(CS)N",
"CCCN(CCC)S(=O)(=O)C1=CC=CC2=NON=C21",
"CCC(C#N)S(=O)(=O)NCC(C1=CC=C(C=C1)N)O",
"CC(CC(=O)O)SCC(=O)N(CCC#N)CCC#N",
"CCCC(C(=O)O)NC(=O)CC1=CSC2=NCCN12",
"C1=CSC(=C1C#N)NC(=O)CCN(CCO)CCO",
"CC(=[N+](C)CC(=O)NCC(=NCC#C)[O-])SC(=O)... | [
0.01896517351269722,
0.014886184595525265,
0.014600688591599464,
0.014389139600098133,
0.013950798660516739,
0.01371052861213684,
0.01318902987986803,
0.013123545795679092,
0.012354441918432713,
0.01185491681098938,
0.011773349717259407,
0.010075723752379417,
0.01003897376358509,
0.0099712... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,094 | test | CC(C)c1c(S(C)(=O)=O)cc(C(=O)N=C(N)N)cc1 | [M+FA]- | null | null | 328.09726 | 20 | null | null | 1,557 | 6,462 | 0.027895 | CC1C2[N+]1(C=CN2)C(C3=CC=CC=[N+]3C)S(=O)(=O)O | 0.083399 | [
"CC1C2[N+]1(C=CN2)C(C3=CC=CC=[N+]3C)S(=O)(=O)O",
"C1CCN(CC1)C(=O)CN2C=CN=C2SCC(=O)O",
"CC(C)C(CO)N1C2=C(C=C(C=C2)S(=O)(=O)C)N=N1",
"C1CC1N2C=NC=C2CSCCC(C(=O)O)NC=O",
"CCOC(=O)C1=C2C=CC(NS(=N)(=O)C2=CN1C)C",
"CN1C(=O)C2C3CNC(=O)C(C2C1=O)(N3)CCSC",
"CC(C)CNCC1=CC2=C(C=C(O2)S(=O)(=O)N)C=N1",
"CC(C)(C)OC(... | [
0.08339903503656387,
0.0812453180551529,
0.07755161076784134,
0.0751180574297905,
0.07486952096223831,
0.07320301979780197,
0.07319450378417969,
0.0712524950504303,
0.07110408693552017,
0.0703703910112381,
0.06983134150505066,
0.06951718032360077,
0.06944683939218521,
0.06910468637943268,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,095 | test | CC(C)c1c(S(C)(=O)=O)cc(C(=O)N=C(N)N)cc1 | [M+FA]- | null | null | 328.09726 | 20 | null | null | 2,251 | 6,462 | 0.032062 | C1CCN(CC1)C(=O)CN2C=CN=C2SCC(=O)O | 0.094245 | [
"C1CCN(CC1)C(=O)CN2C=CN=C2SCC(=O)O",
"CC1C2[N+]1(C=CN2)C(C3=CC=CC=[N+]3C)S(=O)(=O)O",
"CC(C)C(CO)N1C2=C(C=C(C=C2)S(=O)(=O)C)N=N1",
"CC(C(=O)N1CCCC1)N2C=CN=C2SCC(=O)O",
"CC(C)(C)OC(=O)N1CC2=C(C1)N=C(NC2=O)SC",
"CC(C)CNCC1=CC2=C(C=C(O2)S(=O)(=O)N)C=N1",
"CCOC(=O)C1=C2C=CC(NS(=N)(=O)C2=CN1C)C",
"CN1C(=O)... | [
0.09424492716789246,
0.09370899945497513,
0.089436836540699,
0.08457191288471222,
0.08225394785404205,
0.08210664242506027,
0.08147810399532318,
0.08118753880262375,
0.08064160495996475,
0.07931417226791382,
0.07809432595968246,
0.07797837257385254,
0.07746969163417816,
0.07709017395973206... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,096 | test | CC(C)c1c(S(C)(=O)=O)cc(C(=O)N=C(N)N)cc1 | [M+FA]- | null | null | 328.09726 | 60 | null | null | 975 | 6,462 | 0.020824 | CC1C2[N+]1(C=CN2)C(C3=CC=CC=[N+]3C)S(=O)(=O)O | 0.063702 | [
"CC1C2[N+]1(C=CN2)C(C3=CC=CC=[N+]3C)S(=O)(=O)O",
"C1CC1N2C=NC=C2CSCCC(C(=O)O)NC=O",
"CCOC(=O)C1=C2C=CC(NS(=N)(=O)C2=CN1C)C",
"C1CCN(CC1)C(=O)CN2C=CN=C2SCC(=O)O",
"CNCCCCC1=CC2=C(C=C(O2)S(=O)(=O)N)C=N1",
"CC(C)C(CO)N1C2=C(C=C(C=C2)S(=O)(=O)C)N=N1",
"C1CCN(CC1)CCN2C(=O)C(=CNC2=S)C(=O)O",
"CC1CN(C(=O)C2=... | [
0.06370217353105545,
0.06278306245803833,
0.05904126912355423,
0.05863059312105179,
0.0566546730697155,
0.056604355573654175,
0.0560784675180912,
0.05604708194732666,
0.05559423565864563,
0.055264804512262344,
0.05404669791460037,
0.05383219197392464,
0.05371665954589844,
0.053394403308629... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,097 | test | CC(C)c1c(S(C)(=O)=O)cc(C(=O)N=C(N)N)cc1 | [M+FA]- | null | null | 328.09726 | 15 | null | null | 5,229 | 6,462 | 0.021686 | C1CCN(CC1)C(=O)CN2C=CN=C2SCC(=O)O | 0.114434 | [
"C1CCN(CC1)C(=O)CN2C=CN=C2SCC(=O)O",
"CC(C)C(C1=NC(=CO1)C(=O)NC2CCSC2=O)N",
"C1CCC(CC1)N2C(=O)C(=NNC2=S)CCC(=O)O",
"CC(C)(C)OC(=O)N1CCN(C(=O)C1)C2=NC=CS2",
"CC(C(=O)N1CCCCC1)NC2=NC(=CS2)C(=O)O",
"CC(C)(C)OC(=O)NC1CCN(C1=O)C2=NC=CS2",
"CC(C(=O)N1CCCC1)N2C=CN=C2SCC(=O)O",
"C1CC(CN(C1)S(=O)(=O)C2CC2)OC3=... | [
0.11443372070789337,
0.1120479553937912,
0.10631997883319855,
0.10378503054380417,
0.1035337820649147,
0.10320894420146942,
0.10271371901035309,
0.10249680280685425,
0.10213370621204376,
0.10130618512630463,
0.1011994481086731,
0.10089711099863052,
0.1005096286535263,
0.09969070553779602,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,098 | test | CC(C)c1c(S(C)(=O)=O)cc(C(=O)N=C(N)N)cc1 | [M+FA]- | null | null | 328.09726 | 20 | null | null | 5,179 | 6,462 | 0.024738 | C1CCN(CC1)C(=O)CN2C=CN=C2SCC(=O)O | 0.117027 | [
"C1CCN(CC1)C(=O)CN2C=CN=C2SCC(=O)O",
"CC(C)C(C1=NC(=CO1)C(=O)NC2CCSC2=O)N",
"CC(C(=O)N1CCCC1)N2C=CN=C2SCC(=O)O",
"C1CCC(CC1)N2C(=O)C(=NNC2=S)CCC(=O)O",
"CC(C(=O)N1CCCC1)NC2=NC(=CS2)CC(=O)O",
"CC1(C(N2C(S1)C(C2=O)NC3=NCCC3)C(=O)O)C",
"CC(C(=O)N1CCCCC1)NC2=NC(=CS2)C(=O)O",
"C1CC(CN(C1)S(=O)(=O)C2CC2)OC3... | [
0.11702653765678406,
0.11101740598678589,
0.10633470863103867,
0.10343717038631439,
0.10286957025527954,
0.10275128483772278,
0.10244514048099518,
0.10226186364889145,
0.10042458772659302,
0.09983240067958832,
0.0997026339173317,
0.09915317595005035,
0.09914405643939972,
0.0991193428635597... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,099 | test | CC(C)c1c(S(C)(=O)=O)cc(C(=O)N=C(N)N)cc1 | [M+H]+ | null | null | 284.10634 | 20 | null | null | 5,376 | 6,462 | 0.02339 | C1CN=C(C=C1)S(=O)(=O)N2CCN3C(C2)CCC3=O | 0.174217 | [
"C1CN=C(C=C1)S(=O)(=O)N2CCN3C(C2)CCC3=O",
"C1CN(CCN1)C2=C3C(=CC=C2)N(CCO3)S(=O)O",
"C1CN(CCN1CC(=O)NCC(=O)O)C2=CC=CS2",
"C1CN(C2=C1C=CC(=C2)N)S(=O)(=O)N3CCOCC3",
"C1CC1C2=NC(=NO2)CN3CCSCC3CC(=O)O",
"C1CN2CCC1C(C2)NS(=O)(=O)C3=CNC=CC3=O",
"C1CN(CC1N2CCOCC2)C3=NC(=CS3)C(=O)O",
"C1CC2CN(CC1O2)S(=O)(=O)C3... | [
0.17421746253967285,
0.1581469178199768,
0.157108873128891,
0.15645572543144226,
0.15478038787841797,
0.15253208577632904,
0.15207213163375854,
0.15017275512218475,
0.149964839220047,
0.14976650476455688,
0.14974245429039001,
0.14959850907325745,
0.1493038535118103,
0.14921677112579346,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,100 | test | CC(C)c1c(S(C)(=O)=O)cc(C(=O)N=C(N)N)cc1 | [M+H]+ | null | null | 284.10634 | 20 | null | null | 5,288 | 6,462 | 0.008729 | C1CN=C(C=C1)S(=O)(=O)N2CCN3C(C2)CCC3=O | 0.159234 | [
"C1CN=C(C=C1)S(=O)(=O)N2CCN3C(C2)CCC3=O",
"C1CC(N2C1CSC3CC(C2=O)N(C3)C=O)C(=O)N",
"C1CN(CCN1)C2=C3C(=CC=C2)N(CCO3)S(=O)O",
"C1CN(CC1N2CCOCC2)C3=NC(=CS3)C(=O)O",
"C1CC2COC(CN2C1)C3=NC(=CS3)C(C(=O)O)N",
"C1CCC(C1)S(=O)(=O)N2CN=C3CCNC(=O)C3=C2",
"C1CC2C(C1)OCCN2C3=NC(=CS3)C(C(=O)O)N",
"C1CN(CC1N2CCOCC2)C... | [
0.1592344343662262,
0.15822607278823853,
0.15308520197868347,
0.1525563895702362,
0.15185871720314026,
0.1499953269958496,
0.14748331904411316,
0.1467479169368744,
0.14614960551261902,
0.14543765783309937,
0.14434364438056946,
0.14393693208694458,
0.14376088976860046,
0.14343616366386414,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,101 | test | CC(C)c1c(S(C)(=O)=O)cc(C(=O)N=C(N)N)cc1 | [M+H]+ | null | null | 284.10634 | 60 | null | null | 6,077 | 6,462 | 0.008646 | C1CN=C(C=C1)S(=O)(=O)N2CCN3C(C2)CCC3=O | 0.137189 | [
"C1CN=C(C=C1)S(=O)(=O)N2CCN3C(C2)CCC3=O",
"COOSC1=CC=C(C=C1)N2CCC(C2)C(=NO)N",
"C1CCC(C1)NC(=O)N2CC(C2)N3C(=O)CSC3=O",
"C1CN(CCN1CC(=O)NCC(=O)O)C2=CC=CS2",
"C1CC2C(C1)OCCN2S(=O)(=O)C3=CC(=NC=C3)N",
"C1CN(CCN1CC(=O)O)C(=O)NCC2=CSC=C2",
"C1CN(CC1CO)CC(=O)NNC(=O)C2=CC=CS2",
"C1CN2CCC1C(C2)NS(=O)(=O)C3=CN... | [
0.13718891143798828,
0.13295824825763702,
0.1302311271429062,
0.12885987758636475,
0.1258365660905838,
0.12353406101465225,
0.12336105853319168,
0.12219244986772537,
0.12176185101270676,
0.12149824947118759,
0.12134853005409241,
0.12119928747415543,
0.12110520154237747,
0.12082737684249878... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,102 | test | CC(C)c1c(S(C)(=O)=O)cc(C(=O)N=C(N)N)cc1 | [M+H]+ | null | null | 284.10634 | 30 | null | null | 5,707 | 6,462 | -0.038449 | COC(=O)C1C2CCCC2NC3C1C(=O)NC(=S)N3 | 0.112501 | [
"COC(=O)C1C2CCCC2NC3C1C(=O)NC(=S)N3",
"C1CCN(CC1)CCN2C(=O)C(=CNC2=S)C(=O)O",
"CC(C)(C)OC(=O)N1CCC2=C(C1)C(=O)NC(=S)N2",
"C=C(C1=CC(=CO1)NS(=O)O)N2CC3CNCC3C2",
"C1CCN(CC1)C(=O)CN2C=CN=C2SCC(=O)O",
"C1CN(CC1N2CCOCC2)C3=NC=C(S3)C(=O)O",
"CN1C(=O)C2C3CNC(=O)C(C2C1=O)(N3)CCSC",
"CC1C2[N+]1(C=CN2)C(C3=CC=CC... | [
0.11250144243240356,
0.08779367059469223,
0.08616526424884796,
0.0806155726313591,
0.08056455105543137,
0.0770682692527771,
0.07595698535442352,
0.074307382106781,
0.07333046197891235,
0.07310450077056885,
0.0720815435051918,
0.07164822518825531,
0.07135961949825287,
0.07133930176496506,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,103 | test | CC(C)c1c(S(C)(=O)=O)cc(C(=O)N=C(N)N)cc1 | [M+H]+ | null | null | 284.10634 | 20 | null | null | 5,488 | 6,462 | -0.026992 | COC(=O)C1C2CCCC2NC3C1C(=O)NC(=S)N3 | 0.104133 | [
"COC(=O)C1C2CCCC2NC3C1C(=O)NC(=S)N3",
"CC(C)(C)OC(=O)N1CCC2=C(C1)C(=O)NC(=S)N2",
"C1CCN(CC1)C(=O)CN2C=CN=C2SCC(=O)O",
"C1CCN(CC1)CCN2C(=O)C(=CNC2=S)C(=O)O",
"C=C(C1=CC(=CO1)NS(=O)O)N2CC3CNCC3C2",
"CC(=O)C1(CNCCN1S(=O)(=O)N)C2=CC=CC=C2",
"CC(C(=O)N1CCCCC1)NC2=NC=C(S2)C(=O)O",
"C1CC1S(=O)(=O)N2CCC(CC2)O... | [
0.10413292050361633,
0.08056794852018356,
0.07656732946634293,
0.0765458270907402,
0.07613743841648102,
0.0728648453950882,
0.07071186602115631,
0.07031191885471344,
0.06981480866670609,
0.06944049894809723,
0.0693187564611435,
0.06780558824539185,
0.06717030704021454,
0.06698779761791229,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,104 | test | CC(C)c1c(S(C)(=O)=O)cc(C(=O)N=C(N)N)cc1 | [M+H]+ | null | null | 284.10634 | 60 | null | null | 6,078 | 6,462 | 0.008632 | C1CN=C(C=C1)S(=O)(=O)N2CCN3C(C2)CCC3=O | 0.137189 | [
"C1CN=C(C=C1)S(=O)(=O)N2CCN3C(C2)CCC3=O",
"COOSC1=CC=C(C=C1)N2CCC(C2)C(=NO)N",
"C1CCC(C1)NC(=O)N2CC(C2)N3C(=O)CSC3=O",
"C1CN(CCN1CC(=O)NCC(=O)O)C2=CC=CS2",
"C1CC2C(C1)OCCN2S(=O)(=O)C3=CC(=NC=C3)N",
"C1CN(CCN1CC(=O)O)C(=O)NCC2=CSC=C2",
"C1CN(CC1CO)CC(=O)NNC(=O)C2=CC=CS2",
"C1CN2CCC1C(C2)NS(=O)(=O)C3=CN... | [
0.1371893584728241,
0.1329548954963684,
0.13023337721824646,
0.1288619488477707,
0.125835120677948,
0.1235281229019165,
0.12336169183254242,
0.12218213081359863,
0.12175505608320236,
0.12150322645902634,
0.12136610597372055,
0.12119247019290924,
0.12111134827136993,
0.12082681059837341,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,105 | test | CC(C)c1c(S(C)(=O)=O)cc(C(=O)N=C(N)N)cc1 | [M+H]+ | null | null | 284.10634 | 30 | null | null | 5,708 | 6,462 | -0.038464 | COC(=O)C1C2CCCC2NC3C1C(=O)NC(=S)N3 | 0.112489 | [
"COC(=O)C1C2CCCC2NC3C1C(=O)NC(=S)N3",
"C1CCN(CC1)CCN2C(=O)C(=CNC2=S)C(=O)O",
"CC(C)(C)OC(=O)N1CCC2=C(C1)C(=O)NC(=S)N2",
"C=C(C1=CC(=CO1)NS(=O)O)N2CC3CNCC3C2",
"C1CCN(CC1)C(=O)CN2C=CN=C2SCC(=O)O",
"C1CN(CC1N2CCOCC2)C3=NC=C(S3)C(=O)O",
"CN1C(=O)C2C3CNC(=O)C(C2C1=O)(N3)CCSC",
"CC1C2[N+]1(C=CN2)C(C3=CC=CC... | [
0.1124892607331276,
0.0877901017665863,
0.08616019785404205,
0.08060687780380249,
0.08055315911769867,
0.07705862820148468,
0.07594501972198486,
0.07429797947406769,
0.07331263273954391,
0.07309934496879578,
0.07206615805625916,
0.07163412868976593,
0.07135216146707535,
0.07132761925458908... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,106 | test | CC(C)c1c(S(C)(=O)=O)cc(C(=O)N=C(N)N)cc1 | [M+H]+ | null | null | 284.10634 | 20 | null | null | 5,491 | 6,462 | -0.027 | COC(=O)C1C2CCCC2NC3C1C(=O)NC(=S)N3 | 0.104128 | [
"COC(=O)C1C2CCCC2NC3C1C(=O)NC(=S)N3",
"CC(C)(C)OC(=O)N1CCC2=C(C1)C(=O)NC(=S)N2",
"C1CCN(CC1)C(=O)CN2C=CN=C2SCC(=O)O",
"C1CCN(CC1)CCN2C(=O)C(=CNC2=S)C(=O)O",
"C=C(C1=CC(=CO1)NS(=O)O)N2CC3CNCC3C2",
"CC(=O)C1(CNCCN1S(=O)(=O)N)C2=CC=CC=C2",
"CC(C(=O)N1CCCCC1)NC2=NC=C(S2)C(=O)O",
"C1CC1S(=O)(=O)N2CCC(CC2)O... | [
0.10412826389074326,
0.08057502657175064,
0.07657207548618317,
0.0765618160367012,
0.07613827288150787,
0.07285712659358978,
0.07070952653884888,
0.07030484080314636,
0.06980544328689575,
0.06944451481103897,
0.06932011246681213,
0.0677923783659935,
0.06717188656330109,
0.06698904931545258... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,107 | test | NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1 | [M-H]- | null | null | 314.06386 | 20 | null | null | 6 | 1,391 | 0.097967 | C1CC1(C(=O)NCCSSCCC(=O)O)N2C=CC=N2 | 0.115064 | [
"C1CC1(C(=O)NCCSSCCC(=O)O)N2C=CC=N2",
"CCCCCCS(=O)(=O)C1=NN2C(=CC(=O)N=C2S1)C",
"C1=CC2=C(NC=C2S(=O)(=O)NCCSCCCO)N=C1",
"CN1C=CN=C1SCCNC(=O)CC2CS(=O)(=O)C=C2",
"CC1=CSC2=C1N=CN(C2=O)CCNCCS(=O)(=O)C",
"NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1",
"CCCCCCS(=O)(=O)C1=NN2C(=O)C=C(N=C2S1)C",
"CSCCCCOC1=CC=CC2=C1C... | [
0.11506351828575134,
0.10739090293645859,
0.10620012879371643,
0.10260286927223206,
0.1023150160908699,
0.09796661883592606,
0.09720603376626968,
0.09589894860982895,
0.0946354866027832,
0.09234289824962616,
0.09204625338315964,
0.09149377048015594,
0.09092780202627182,
0.09091103821992874... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,108 | test | NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1 | [M-H]- | null | null | 314.06386 | 20 | null | null | 2 | 1,391 | 0.102739 | CCCCCCS(=O)(=O)C1=NN2C(=CC(=O)N=C2S1)C | 0.103769 | [
"CCCCCCS(=O)(=O)C1=NN2C(=CC(=O)N=C2S1)C",
"NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1",
"CC1=CSC2=C1N=CN(C2=O)CCNCCS(=O)(=O)C",
"C1=CC2=C(NC=C2S(=O)(=O)NCCSCCCO)N=C1",
"CN1CCCN(CC1CC(=O)O)C=C2C(=O)NC(=S)S2",
"C1CC1S(=O)(=O)N2CCC(CC2)C(=O)NC3=NC=CS3",
"C1CC1(C(=O)NCCSSCCC(=O)O)N2C=CC=N2",
"CN1CCCN(CC1)C=C2C(=... | [
0.10376889258623123,
0.10273921489715576,
0.10216368734836578,
0.09719706326723099,
0.09680550545454025,
0.09647923707962036,
0.0941295251250267,
0.0940026268362999,
0.0937075987458229,
0.09136977046728134,
0.09069789946079254,
0.09057854115962982,
0.09009699523448944,
0.08945703506469727,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,109 | test | NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1 | [M-H]- | null | null | 314.06386 | 60 | null | null | 22 | 1,391 | 0.079468 | C1CC1(C(=O)NCCSSCCC(=O)O)N2C=CC=N2 | 0.12975 | [
"C1CC1(C(=O)NCCSSCCC(=O)O)N2C=CC=N2",
"C1=CC2=C(NC=C2S(=O)(=O)NCCSCCCO)N=C1",
"CN1C=CN=C1SCCNC(=O)CC2CS(=O)(=O)C=C2",
"CCCCCCS(=O)(=O)C1=NN2C(=CC(=O)N=C2S1)C",
"CSCCCCOC1=CC=CC2=C1C(=NS(=O)(=O)N2)N",
"CCC1=CN=C(N1)SCCOCCN2C(=O)CSC2=O",
"C1=CC=C(C=C1)OC(=O)NC(=NCCSSCCO)N",
"C1CSC2=NC=C(C(=O)N21)C(=O)NC... | [
0.12975019216537476,
0.10647989809513092,
0.10507721453905106,
0.1000058501958847,
0.09796261787414551,
0.0932254046201706,
0.09193076938390732,
0.09174567461013794,
0.08987616747617722,
0.08828538656234741,
0.08752859383821487,
0.08508526533842087,
0.0847301036119461,
0.08393371105194092,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,110 | test | NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1 | [M-H]- | null | null | 314.06386 | 30 | null | null | 1 | 1,391 | 0.114449 | NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1 | 0.114449 | [
"NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1",
"CN(C)S(=O)(=O)C1=CN=C(C=C1)SCC(=O)NC2CC2",
"CN1CCCN(CC1CC(=O)O)C=C2C(=O)NC(=S)S2",
"C1CC1S(=O)(=O)N2CCC(CC2)C(=O)NC3=NC=CS3",
"CS(=O)(=O)N1CCCC2=C1N=C(S2)C(=O)N3CCCC3",
"CC1=NC(=CS1)CCNCC2=CC=C(O2)S(=O)(=O)NC",
"CC1=CSC2=C1N=CN(C2=O)CCNCCS(=O)(=O)C",
"CC(C(=O)N)... | [
0.11444868892431259,
0.10401974618434906,
0.10209881514310837,
0.10036521404981613,
0.09941203147172928,
0.09695851802825928,
0.09650865197181702,
0.09472501277923584,
0.09454949200153351,
0.09450073540210724,
0.0944196954369545,
0.09314443171024323,
0.09197898954153061,
0.0916515961289405... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,111 | test | NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1 | [M-H]- | null | null | 314.06386 | 20 | null | null | 1 | 1,391 | 0.106151 | NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1 | 0.106151 | [
"NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1",
"CN(C)S(=O)(=O)C1=CN=C(C=C1)SCC(=O)NC2CC2",
"CS(=O)(=O)N1CCCC2=C1N=C(S2)C(=O)N3CCCC3",
"CN1CCCN(CC1CC(=O)O)C=C2C(=O)NC(=S)S2",
"C1CC1S(=O)(=O)N2CCC(CC2)C(=O)NC3=NC=CS3",
"C1CC1C2=NN=C(N2C3CC3)SC4CS(=O)(=O)CC4O",
"CCOC(=O)N1CCN(CC1)C=C2C(=O)N(C(=S)S2)C",
"CC(C(=O)... | [
0.10615137219429016,
0.09761615842580795,
0.09528032690286636,
0.09465257823467255,
0.09378311038017273,
0.09067051112651825,
0.09001540392637253,
0.08893419802188873,
0.08767705410718918,
0.0867687240242958,
0.08575217425823212,
0.0849146619439125,
0.08488275855779648,
0.08436085283756256... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,112 | test | NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1 | [M-H]- | null | null | 314.06386 | 20 | null | null | 1 | 1,391 | 0.106117 | NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1 | 0.106117 | [
"NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1",
"CN(C)S(=O)(=O)C1=CN=C(C=C1)SCC(=O)NC2CC2",
"CS(=O)(=O)N1CCCC2=C1N=C(S2)C(=O)N3CCCC3",
"CN1CCCN(CC1CC(=O)O)C=C2C(=O)NC(=S)S2",
"C1CC1S(=O)(=O)N2CCC(CC2)C(=O)NC3=NC=CS3",
"C1CC1C2=NN=C(N2C3CC3)SC4CS(=O)(=O)CC4O",
"CCOC(=O)N1CCN(CC1)C=C2C(=O)N(C(=S)S2)C",
"CC(C(=O)... | [
0.10611693561077118,
0.09751126170158386,
0.09518636018037796,
0.09458409994840622,
0.09371121972799301,
0.0905025526881218,
0.08992105722427368,
0.08883121609687805,
0.08757313340902328,
0.08669396489858627,
0.08563942462205887,
0.08482159674167633,
0.08481620997190475,
0.0842744112014770... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,113 | test | NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1 | [M-H]- | null | null | 314.06386 | 30 | null | null | 1 | 1,391 | 0.114449 | NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1 | 0.114449 | [
"NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1",
"CN(C)S(=O)(=O)C1=CN=C(C=C1)SCC(=O)NC2CC2",
"CN1CCCN(CC1CC(=O)O)C=C2C(=O)NC(=S)S2",
"C1CC1S(=O)(=O)N2CCC(CC2)C(=O)NC3=NC=CS3",
"CS(=O)(=O)N1CCCC2=C1N=C(S2)C(=O)N3CCCC3",
"CC1=NC(=CS1)CCNCC2=CC=C(O2)S(=O)(=O)NC",
"CC1=CSC2=C1N=CN(C2=O)CCNCCS(=O)(=O)C",
"CC(C(=O)N)... | [
0.11444873362779617,
0.10401973128318787,
0.10209885984659195,
0.10036526620388031,
0.09941211342811584,
0.09695848822593689,
0.09650860726833344,
0.09472502022981644,
0.09454945474863052,
0.09450074285268784,
0.09441974014043808,
0.09314443916082382,
0.0919790044426918,
0.0916516855359077... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,114 | test | NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1 | [M-H]- | null | null | 314.06386 | 60 | null | null | 22 | 1,391 | 0.079843 | C1CC1(C(=O)NCCSSCCC(=O)O)N2C=CC=N2 | 0.130788 | [
"C1CC1(C(=O)NCCSSCCC(=O)O)N2C=CC=N2",
"C1=CC2=C(NC=C2S(=O)(=O)NCCSCCCO)N=C1",
"CN1C=CN=C1SCCNC(=O)CC2CS(=O)(=O)C=C2",
"CCCCCCS(=O)(=O)C1=NN2C(=CC(=O)N=C2S1)C",
"CSCCCCOC1=CC=CC2=C1C(=NS(=O)(=O)N2)N",
"CCC1=CN=C(N1)SCCOCCN2C(=O)CSC2=O",
"C1CSC2=NC=C(C(=O)N21)C(=O)NCCSCCCO",
"C1=CC=C(C=C1)OC(=O)NC(=NCCS... | [
0.13078758120536804,
0.10762602835893631,
0.10585730522871017,
0.10089632123708725,
0.09893018752336502,
0.09418327361345291,
0.09251689165830612,
0.09239029884338379,
0.09080588817596436,
0.08928081393241882,
0.0886169970035553,
0.086052805185318,
0.08577330410480499,
0.08494299650192261,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,115 | test | NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1 | [M+Cl]- | null | null | 350.04053 | 20 | null | null | 1 | 1,391 | 0.100275 | NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1 | 0.100275 | [
"NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1",
"CCCCCCS(=O)(=O)C1=NN2C(=CC(=O)N=C2S1)C",
"CC1=CSC2=C1N=CN(C2=O)CCNCCS(=O)(=O)C",
"CN1CCCN(CC1CC(=O)O)C=C2C(=O)NC(=S)S2",
"C1CC1S(=O)(=O)N2CCC(CC2)C(=O)NC3=NC=CS3",
"CN1CCCN(CC1)C=C2C(=O)N(C(=S)S2)CC(=O)O",
"CS(=O)(=O)N1CCCC2=C1N=C(S2)C(=O)N3CCCC3",
"CN(C)S(=O)(=... | [
0.10027525573968887,
0.09522239118814468,
0.09473931789398193,
0.09396982192993164,
0.09328630566596985,
0.08912364393472672,
0.08730482310056686,
0.0863955020904541,
0.08605954796075821,
0.08597581088542938,
0.08529045432806015,
0.08470117300748825,
0.0828123390674591,
0.08231209218502045... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,116 | test | NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1 | [M+Cl]- | null | null | 350.04053 | 20 | null | null | 2 | 1,391 | 0.086952 | CN1CCCN(CC1CC(=O)O)C=C2C(=O)NC(=S)S2 | 0.087243 | [
"CN1CCCN(CC1CC(=O)O)C=C2C(=O)NC(=S)S2",
"NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1",
"C1CC1S(=O)(=O)N2CCC(CC2)C(=O)NC3=NC=CS3",
"CS(=O)(=O)N1CCCC2=C1N=C(S2)C(=O)N3CCCC3",
"CN(C)S(=O)(=O)C1=CN=C(C=C1)SCC(=O)NC2CC2",
"CN1CCCN(CC1)C=C2C(=O)N(C(=S)S2)CC(=O)O",
"CC1=CSC2=C1N=CN(C2=O)CCNCCS(=O)(=O)C",
"CCOC(=O)N1... | [
0.08724275976419449,
0.0869523286819458,
0.08433917909860611,
0.08287812769412994,
0.08266513794660568,
0.07924534380435944,
0.07718463987112045,
0.07552864402532578,
0.07517468184232712,
0.07453464716672897,
0.07391805201768875,
0.07338078320026398,
0.07098198682069778,
0.0709204003214836... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,117 | test | NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1 | [M+Cl]- | null | null | 350.04053 | 60 | null | null | 9 | 1,391 | 0.088347 | C1CC1(C(=O)NCCSSCCC(=O)O)N2C=CC=N2 | 0.106894 | [
"C1CC1(C(=O)NCCSSCCC(=O)O)N2C=CC=N2",
"C1=CC2=C(NC=C2S(=O)(=O)NCCSCCCO)N=C1",
"CCCCCCS(=O)(=O)C1=NN2C(=CC(=O)N=C2S1)C",
"CN1C=CN=C1SCCNC(=O)CC2CS(=O)(=O)C=C2",
"CC1=CSC2=C1N=CN(C2=O)CCNCCS(=O)(=O)C",
"CCCCCCS(=O)(=O)C1=NN2C(=O)C=C(N=C2S1)C",
"CSCCCCOC1=CC=CC2=C1C(=NS(=O)(=O)N2)N",
"C1=CC2=C(C(=C1)S(=O... | [
0.10689446330070496,
0.10355552285909653,
0.10249391943216324,
0.09661687165498734,
0.09431944787502289,
0.09122654050588608,
0.09032876044511795,
0.08878380805253983,
0.08834749460220337,
0.08427902311086655,
0.08418991416692734,
0.08331520855426788,
0.08271818608045578,
0.081731773912906... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,118 | test | NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1 | [M+Cl]- | null | null | 350.04053 | 15 | null | null | 1 | 1,391 | 0.08395 | NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1 | 0.08395 | [
"NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1",
"CS(=O)(=O)N1CCCC2=C1N=C(S2)C(=O)N3CCCC3",
"C1CC1C2=NN=C(N2C3CC3)SC4CS(=O)(=O)CC4O",
"C1CC1S(=O)(=O)N2CCC(CC2)C(=O)NC3=NC=CS3",
"CN1CCCN(CC1CC(=O)O)C=C2C(=O)NC(=S)S2",
"CCOC(=O)N1CCN(CC1)C=C2C(=O)N(C(=S)S2)C",
"CS(=O)(=O)N1CCN(CC1)C2=NC3=C(S2)C(=O)CCC3",
"CN(C)S(... | [
0.08394991606473923,
0.07531753927469254,
0.07141336798667908,
0.07044906914234161,
0.06916188448667526,
0.06767427921295166,
0.06755364686250687,
0.06577254831790924,
0.06359187513589859,
0.06306304037570953,
0.06151789054274559,
0.059959713369607925,
0.056983329355716705,
0.0562545359134... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,119 | test | NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1 | [M+Cl]- | null | null | 350.04053 | 20 | null | null | 1 | 1,391 | 0.083979 | NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1 | 0.083979 | [
"NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1",
"CS(=O)(=O)N1CCCC2=C1N=C(S2)C(=O)N3CCCC3",
"C1CC1C2=NN=C(N2C3CC3)SC4CS(=O)(=O)CC4O",
"C1CC1S(=O)(=O)N2CCC(CC2)C(=O)NC3=NC=CS3",
"CN1CCCN(CC1CC(=O)O)C=C2C(=O)NC(=S)S2",
"CN(C)S(=O)(=O)C1=CN=C(C=C1)SCC(=O)NC2CC2",
"CCOC(=O)N1CCN(CC1)C=C2C(=O)N(C(=S)S2)C",
"CS(=O)(=... | [
0.08397875726222992,
0.0757448598742485,
0.07246518135070801,
0.0722045823931694,
0.07178335636854172,
0.07093342393636703,
0.06928449869155884,
0.06829182803630829,
0.06490715593099594,
0.06402197480201721,
0.06369175016880035,
0.06353668868541718,
0.061450861394405365,
0.0589936599135398... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,120 | test | NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1 | [M+H]+ | null | null | 316.07841 | 20 | null | null | 1,137 | 1,391 | 0.046312 | C1CN(CCN2C1C(=O)NCC2)S(=O)(=O)C3=CC=CS3 | 0.133864 | [
"C1CN(CCN2C1C(=O)NCC2)S(=O)(=O)C3=CC=CS3",
"C1CC(=O)NC2C1CN(CC2)S(=O)(=O)C3=CC(=CS3)N",
"C1=CSC(=C1)CCNS(=O)(=O)C2=CN(N=C2)CCCO",
"C1=CN(C=N1)CCCCNS(=O)(=O)C2=CSC(=C2)CO",
"C1CN(CCC1N2CCNC2=O)S(=O)(=O)C3=CC=CS3",
"C1CC1(C(=O)NCCSSCCC(=O)O)N2C=CC=N2",
"C1=CN(C=N1)CCCCNS(=O)(=O)C2=CC(=CS2)CO",
"CC1=C(C(... | [
0.13386422395706177,
0.1262262761592865,
0.12609456479549408,
0.12521158158779144,
0.12420467287302017,
0.12332354485988617,
0.12321458756923676,
0.12115992605686188,
0.11905261129140854,
0.11876241117715836,
0.11842483282089233,
0.11840870976448059,
0.11840865761041641,
0.1173916533589363... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,121 | test | NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1 | [M+H]+ | null | null | 316.07841 | 20 | null | null | 1,131 | 1,391 | 0.041553 | C1CN(CCN2C1C(=O)NCC2)S(=O)(=O)C3=CC=CS3 | 0.124876 | [
"C1CN(CCN2C1C(=O)NCC2)S(=O)(=O)C3=CC=CS3",
"C1=CSC(=C1)CCNS(=O)(=O)C2=CN(N=C2)CCCO",
"C1=CN(C=N1)CCCCNS(=O)(=O)C2=CSC(=C2)CO",
"C1=CN(C=N1)CCCCNS(=O)(=O)C2=CC(=CS2)CO",
"C1CC(=O)NC2C1CN(CC2)S(=O)(=O)C3=CC(=CS3)N",
"C1CN(CCC1N2CCNC2=O)S(=O)(=O)C3=CC=CS3",
"C1CC1(C(=O)NCCSSCCC(=O)O)N2C=CC=N2",
"CC1=C(C(... | [
0.12487555295228958,
0.1183599904179573,
0.11798121780157089,
0.11659722775220871,
0.11653798818588257,
0.11524009704589844,
0.11514794081449509,
0.1123935654759407,
0.11096737533807755,
0.11070810258388519,
0.10980957746505737,
0.10972143709659576,
0.10961104929447174,
0.10933458805084229... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,122 | test | NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1 | [M+H]+ | null | null | 316.07841 | 60 | null | null | 57 | 1,391 | 0.07236 | CC1=CSC2=C1N=CN(C2=O)CCNCCS(=O)(=O)C | 0.096242 | [
"CC1=CSC2=C1N=CN(C2=O)CCNCCS(=O)(=O)C",
"C1=CC2=C(NC=C2S(=O)(=O)NCCSCCCO)N=C1",
"CN1CCCN(CC1)C=C2C(=O)N(C(=S)S2)CC(=O)O",
"CS(=O)(=O)N1CCCC2=C1N=C(S2)C(=O)N3CCCC3",
"CN1CCCN(CC1CC(=O)O)C=C2C(=O)NC(=S)S2",
"CCCCCCS(=O)(=O)C1=NN2C(=CC(=O)N=C2S1)C",
"C1CC1S(=O)(=O)N2CCC(CC2)C(=O)NC3=NC=CS3",
"C1CC1COCCNS... | [
0.09624190628528595,
0.09458979964256287,
0.09343741089105606,
0.09178241342306137,
0.09084096550941467,
0.09066995978355408,
0.08964758366346359,
0.08726900070905685,
0.08629029244184494,
0.08610411733388901,
0.08531609177589417,
0.0835568979382515,
0.08271302282810211,
0.0822487622499466... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,123 | test | NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1 | [M+H]+ | null | null | 316.07841 | 30 | null | null | 1,151 | 1,391 | 0.019619 | C1CC1(C(=O)NCCSSCCC(=O)O)N2C=CC=N2 | 0.106866 | [
"C1CC1(C(=O)NCCSSCCC(=O)O)N2C=CC=N2",
"C1=CN(C=N1)CCCCNS(=O)(=O)C2=CC(=CS2)CO",
"C1=CN(C=N1)CCCCNS(=O)(=O)C2=CSC(=C2)CO",
"C1=CSC(=C1)CCNS(=O)(=O)C2=CN(N=C2)CCCO",
"C1CN(CCN2C1C(=O)NCC2)S(=O)(=O)C3=CC=CS3",
"CN1C=CC(=N1)CCNS(=O)(=O)C2=CC=C(S2)CCO",
"CC1=NSC(=N1)C(=O)NC2CCS(=O)(=O)C3(C2)CCC3",
"CS(=O)(... | [
0.1068662628531456,
0.09516075253486633,
0.09314283728599548,
0.09308939427137375,
0.09286820143461227,
0.08618772774934769,
0.08569886535406113,
0.08526305854320526,
0.08403511345386505,
0.0838257297873497,
0.08342485129833221,
0.08300089091062546,
0.08290278911590576,
0.08269539475440979... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,124 | test | NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1 | [M+H]+ | null | null | 316.07841 | 20 | null | null | 1,128 | 1,391 | 0.02647 | C1=CSC(=C1)CCNS(=O)(=O)C2=CN(N=C2)CCCO | 0.106707 | [
"C1=CSC(=C1)CCNS(=O)(=O)C2=CN(N=C2)CCCO",
"CC1=NSC=C1NS(=O)(=O)CC2=NOC(=C2)C(C)(C)C",
"C1CN(CCN2C1C(=O)NCC2)S(=O)(=O)C3=CC=CS3",
"C1=CN(C=N1)CCCCNS(=O)(=O)C2=CC(=CS2)CO",
"CC1=CSC(=C1S(=O)(=O)NCCC2=NN(C=C2)C)CO",
"CCNCC1=CC(=CS1)S(=O)(=O)NCC2=NOC(=C2)C",
"CC1=NSC(=N1)C(=O)NC2CCS(=O)(=O)C3(C2)CCC3",
"C... | [
0.10670655965805054,
0.10664235055446625,
0.10444965213537216,
0.10238000005483627,
0.10025902092456818,
0.09975743293762207,
0.09969373047351837,
0.0996025875210762,
0.09930473566055298,
0.09855064749717712,
0.09787102043628693,
0.09755226224660873,
0.09742040187120438,
0.0971761494874954... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,125 | test | CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(N)nc1=O | [M-H]- | null | null | 282.10955 | 20 | null | null | 238 | 2,622 | 0.103719 | CC1(C(=O)NC(=O)CN1C(=O)NC(C2CC2)C(=O)O)C | 0.12999 | [
"CC1(C(=O)NC(=O)CN1C(=O)NC(C2CC2)C(=O)O)C",
"C1CC(C(C1)C(=O)O)CNC(=O)CN2C(=O)CNC2=O",
"C1CN(CCC1CC(=O)O)C(=O)CN2C(=O)CNC2=O",
"C1CC(CN(C1)C(=O)CN2C(=O)CNC2=O)CC(=O)O",
"C1CCN(C(C1)C(=O)O)C(=O)CN2CCC(=O)NC2=O",
"C1CC(CCC1C(=O)O)NC(=O)CN2C(=O)CNC2=O",
"CN1C(=O)C(=CNC1=O)CC(=O)NC2CCOCC2O",
"C1CCC(CC1)(C(... | [
0.1299898773431778,
0.12782593071460724,
0.12764382362365723,
0.1271665096282959,
0.12695719301700592,
0.12674546241760254,
0.1264089196920395,
0.12597709894180298,
0.1258271038532257,
0.12497857958078384,
0.12440532445907593,
0.1242322325706482,
0.1240115761756897,
0.12375625222921371,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,126 | test | CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(N)nc1=O | [M-H]- | null | null | 282.10955 | 20 | null | null | 92 | 2,622 | 0.084039 | CC1(C(=O)NC(=O)CN1C(=O)NC(C2CC2)C(=O)O)C | 0.10218 | [
"CC1(C(=O)NC(=O)CN1C(=O)NC(C2CC2)C(=O)O)C",
"CCC1C(=O)NC(=O)CN1C(=O)NC(C2CC2)C(=O)O",
"CN1C(=O)CCC(C1=O)NC(=O)NC(C2CC2)C(=O)O",
"CN1C(=O)CC(C1=O)NC(=O)NC2CCCC2C(=O)O",
"CC1C(=O)NC(=O)CN1C(=O)NC2CCCC2C(=O)O",
"C1CC(C(C1)NC(=O)NC2CCC(=O)NC2=O)C(=O)O",
"C1CC(C(C1)C(=O)O)CNC(=O)CN2C(=O)CNC2=O",
"C1CC(CC1C... | [
0.1021803542971611,
0.1009330302476883,
0.09896469116210938,
0.09736427664756775,
0.0968417078256607,
0.09608455002307892,
0.09588700532913208,
0.09584096074104309,
0.09567133337259293,
0.0956304669380188,
0.09559138119220734,
0.094967320561409,
0.09429847449064255,
0.0942344218492508,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,127 | test | CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(N)nc1=O | [M-H]- | null | null | 282.10955 | 60 | null | null | 197 | 2,622 | 0.069049 | CC(C)(C)OC(=O)N1CCN2C(=C(NC2=O)C(=O)O)C1 | 0.114874 | [
"CC(C)(C)OC(=O)N1CCN2C(=C(NC2=O)C(=O)O)C1",
"CC1(C(=O)NC(=O)CN1C(=O)NC(C2CC2)C(=O)O)C",
"CC(C)(C)OC(=O)NC1CN2C(=C(C=N2)C(=O)O)OC1",
"CC1(C(=O)N(C(=O)N1)CC(=O)NC(C2CC2)C(=O)O)C",
"CN1C(=O)C(=CNC1=O)CC(=O)NC2CCOCC2O",
"CN1C(=O)N(C(=O)C(=N1)C(=O)O)C2CCC(CC2)OC",
"CC1(C(=O)NC(=O)N1CC(=O)N2CCCC2C(=O)O)C",
... | [
0.11487405002117157,
0.10581881552934647,
0.10455839335918427,
0.10137750208377838,
0.09643350541591644,
0.09492196142673492,
0.09437987208366394,
0.09431840479373932,
0.09370502829551697,
0.09271956980228424,
0.09271315485239029,
0.09251140803098679,
0.09233289957046509,
0.090249873697757... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,128 | test | CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(N)nc1=O | [M-H]- | null | null | 282.10955 | 30 | null | null | 318 | 2,622 | 0.064162 | CC1(C(=O)NC(=O)CN1C(=O)NC(C2CC2)C(=O)O)C | 0.10799 | [
"CC1(C(=O)NC(=O)CN1C(=O)NC(C2CC2)C(=O)O)C",
"CCC1C(=O)NC(=O)CN1C(=O)NC(C2CC2)C(=O)O",
"CC1(C(=O)N(C(=O)N1)CC(=O)NC(C2CC2)C(=O)O)C",
"C1CCN(C(C1)C(=O)O)C(=O)NC2CCC(=O)NC2=O",
"C1CC(CN(C1)C(=O)NC2CCC(=O)NC2=O)C(=O)O",
"C1CC(CC1C(=O)O)NC(=O)NC2CCC(=O)NC2=O",
"CC1C(=O)NC(=O)CN1C(=O)NC2(CCCC2)C(=O)O",
"C1C... | [
0.10798998922109604,
0.10379733145236969,
0.10326503217220306,
0.10202339291572571,
0.09995263069868088,
0.09805716574192047,
0.09794353693723679,
0.09776117652654648,
0.09684078395366669,
0.09666244685649872,
0.09634459018707275,
0.09630123525857925,
0.09614649415016174,
0.095277547836303... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,129 | test | CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(N)nc1=O | [M-H]- | null | null | 282.10955 | 20 | null | null | 16 | 2,622 | 0.068407 | CCC1C(=O)NC(=O)CN1C(=O)NC(C2CC2)C(=O)O | 0.082372 | [
"CCC1C(=O)NC(=O)CN1C(=O)NC(C2CC2)C(=O)O",
"CN1C(=O)CCC(C1=O)NC(=O)NC(C2CC2)C(=O)O",
"CC(C1CN(C1)C(=O)NC2CCC(=O)NC2=O)C(=O)O",
"CN1C(=O)CC(C1=O)NC(=O)NC2CCCC2C(=O)O",
"CCC1C(=O)NC(=O)CN1C(=O)N2CCCC2C(=O)O",
"CC1(C(=O)NC(=O)CN1C(=O)NC(C2CC2)C(=O)O)C",
"CC1C(=O)NC(=O)CN1C(=O)NC2CCCC2C(=O)O",
"CN1C(=O)CCC... | [
0.08237243443727493,
0.08112739026546478,
0.07806525379419327,
0.07697951048612595,
0.07550297677516937,
0.07528679817914963,
0.07507965713739395,
0.07498453557491302,
0.07401368767023087,
0.07221566885709763,
0.07194703072309494,
0.07115795463323593,
0.06898878514766693,
0.068984650075435... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,130 | test | CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(N)nc1=O | [M+H]+ | null | null | 284.1241 | 20 | null | null | 851 | 2,622 | 0.070536 | C1CCN(CC1)C(=O)CNC(=O)C2CC(=NO2)C(=O)O | 0.145084 | [
"C1CCN(CC1)C(=O)CNC(=O)C2CC(=NO2)C(=O)O",
"C1CC1N2CC(CC2=O)C(=O)NCC(=O)NCC(=O)O",
"CN1C(=O)C(=CNC1=O)CC(=O)NC2CCOCC2O",
"C1CC(CN(C1)C(=O)CN2C(=O)CNC2=O)CC(=O)O",
"C1CCC2(CC1)C(=O)N(C(=O)N2)CC(=O)NCC(=O)O",
"C1CCC(CC1)(C(=O)O)NC(=O)CN2C(=O)CNC2=O",
"C1CC(=O)N2C1CN(CC2)C(=O)NC(=O)CCC(=O)O",
"C1CN(CCC1CC... | [
0.145084410905838,
0.14395852386951447,
0.14126551151275635,
0.13942930102348328,
0.13936194777488708,
0.13907837867736816,
0.13824288547039032,
0.13775062561035156,
0.13770493865013123,
0.13749739527702332,
0.13659769296646118,
0.13646236062049866,
0.13634039461612701,
0.13597123324871063... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,131 | test | CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(N)nc1=O | [M+H]+ | null | null | 284.1241 | 20 | null | null | 1,212 | 2,622 | 0.033517 | C1CC(=O)NCC1C(=O)N2CCNC(=O)C2CC(=O)O | 0.124993 | [
"C1CC(=O)NCC1C(=O)N2CCNC(=O)C2CC(=O)O",
"C1CC(=O)N2C1CN(CC2)C(=O)NC(=O)CCC(=O)O",
"C1CCC(CC1)(C(=O)O)NC(=O)N2CC(=O)NC(=O)C2",
"C1CC(CCC1C(=O)O)NC(=O)N2CC(=O)NC(=O)C2",
"C1CN(CCC1CC(=O)O)C(=O)N2CC(=O)NC(=O)C2",
"C1CCN(C(C1)CC(=O)O)C(=O)N2CC(=O)NC(=O)C2",
"C1CCN(C(C1)C(=O)O)C(=O)CN2CCC(=O)NC2=O",
"C1CCC... | [
0.1249927282333374,
0.12486108392477036,
0.12406136095523834,
0.12198114395141602,
0.12057372182607651,
0.12055794894695282,
0.11900307238101959,
0.11814424395561218,
0.11772136390209198,
0.11738432198762894,
0.11729241907596588,
0.11623553931713104,
0.11608603596687317,
0.1157339438796043... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,132 | test | CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(N)nc1=O | [M+H]+ | null | null | 284.1241 | 60 | null | null | 1,126 | 2,622 | 0.03879 | C1CC(=O)NCC1C(=O)N2CCNC(=O)C2CC(=O)O | 0.128748 | [
"C1CC(=O)NCC1C(=O)N2CCNC(=O)C2CC(=O)O",
"C1CC(=O)N2C1CN(CC2)C(=O)NC(=O)CCC(=O)O",
"C1CCC(CC1)(C(=O)O)NC(=O)N2CC(=O)NC(=O)C2",
"C1CC(CCC1C(=O)O)NC(=O)N2CC(=O)NC(=O)C2",
"C1CN(CCC1CC(=O)O)C(=O)N2CC(=O)NC(=O)C2",
"C1CCN(C(C1)CC(=O)O)C(=O)N2CC(=O)NC(=O)C2",
"C1CCN(CC1)C(=O)CNC(=O)C2CC(=NO2)C(=O)O",
"C1CCN... | [
0.12874770164489746,
0.12854915857315063,
0.1269761472940445,
0.12507054209709167,
0.12421546131372452,
0.12357160449028015,
0.12270073592662811,
0.12256261706352234,
0.12114813923835754,
0.12097442895174026,
0.12026793509721756,
0.12016618251800537,
0.1196126639842987,
0.11959017068147659... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,133 | test | CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(N)nc1=O | [M+H]+ | null | null | 284.1241 | 15 | null | null | 1,620 | 2,622 | 0.015108 | C1CCC(CC1)(C(=O)O)NC(=O)N2CC(=O)NC(=O)C2 | 0.112618 | [
"C1CCC(CC1)(C(=O)O)NC(=O)N2CC(=O)NC(=O)C2",
"C1CC(=O)NCC1C(=O)N2CCNC(=O)C2CC(=O)O",
"C1CC(=O)N2C1CN(CC2)C(=O)NC(=O)CCC(=O)O",
"C1CC(CCC1C(=O)O)NC(=O)N2CC(=O)NC(=O)C2",
"C1CCN(C(C1)CC(=O)O)C(=O)N2CC(=O)NC(=O)C2",
"C1CN(CCC1CC(=O)O)C(=O)N2CC(=O)NC(=O)C2",
"C1CCC(C1)(CNC(=O)N2CC(=O)NC(=O)C2)C(=O)O",
"C1C... | [
0.11261823773384094,
0.11224409937858582,
0.11098457872867584,
0.10982167720794678,
0.10896534472703934,
0.10737216472625732,
0.10680253803730011,
0.1062527596950531,
0.1062004417181015,
0.10554413497447968,
0.1046958640217781,
0.10375197231769562,
0.10300453007221222,
0.1028422862291336,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,134 | test | CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(N)nc1=O | [M+H]+ | null | null | 284.1241 | 20 | null | null | 1,582 | 2,622 | 0.01663 | C1CC(=O)NCC1C(=O)N2CCNC(=O)C2CC(=O)O | 0.113395 | [
"C1CC(=O)NCC1C(=O)N2CCNC(=O)C2CC(=O)O",
"C1CCC(CC1)(C(=O)O)NC(=O)N2CC(=O)NC(=O)C2",
"C1CC(=O)N2C1CN(CC2)C(=O)NC(=O)CCC(=O)O",
"C1CC(CCC1C(=O)O)NC(=O)N2CC(=O)NC(=O)C2",
"C1CCN(C(C1)CC(=O)O)C(=O)N2CC(=O)NC(=O)C2",
"C1CN(CCC1CC(=O)O)C(=O)N2CC(=O)NC(=O)C2",
"C1CCC(C1)(CNC(=O)N2CC(=O)NC(=O)C2)C(=O)O",
"C1C... | [
0.11339514702558517,
0.11334917694330215,
0.11203722655773163,
0.11065566539764404,
0.10991992056369781,
0.1083364337682724,
0.10762663185596466,
0.10710883140563965,
0.10706810653209686,
0.10629219561815262,
0.10559849441051483,
0.10452553629875183,
0.10386671870946884,
0.1036973223090171... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,135 | test | CCC(C)(C)N=C(NC#N)Nc1cnccc1 | [M-H]- | null | null | 230.14112 | 20 | null | null | 5,021 | 7,243 | 0.068917 | CCNCCCC1=CN(N=C1)C2=NC=CN=C2 | 0.145319 | [
"CCNCCCC1=CN(N=C1)C2=NC=CN=C2",
"CCCNCCC1=CN(N=C1)C2=NC=CN=C2",
"CCNCCCC1=CN(N=C1)C2=NC=NC=C2",
"CN1C=NN=C1CCNCCC2=CC=NC=C2",
"C1=CN=CC=C1CCNCCCN2C=CN=N2",
"CCNCCCC1=CN(N=C1)C2=NC=CC=N2",
"CN1C=NN=C1CCNCCC2=CN=CC=C2",
"CCCNCCNC1=NC2=NC=CN=C2C=C1",
"C1=CC=NC(=C1)CCNCCCN2C=CN=N2",
"CCNCCCC1=CN(N=C1)... | [
0.1453193724155426,
0.14501291513442993,
0.1440548300743103,
0.14131693542003632,
0.1382138729095459,
0.1356298327445984,
0.13501378893852234,
0.1338566392660141,
0.13378441333770752,
0.13368725776672363,
0.133310005068779,
0.132541686296463,
0.13210657238960266,
0.13210037350654602,
0.1... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,136 | test | CCC(C)(C)N=C(NC#N)Nc1cnccc1 | [M-H]- | null | null | 230.14112 | 20 | null | null | 4,520 | 7,243 | 0.059136 | CCNCCCC1=CN(N=C1)C2=NC=CN=C2 | 0.120844 | [
"CCNCCCC1=CN(N=C1)C2=NC=CN=C2",
"CCCNCCC1=CN(N=C1)C2=NC=CN=C2",
"CCNCCCC1=CN(N=C1)C2=NC=NC=C2",
"CN1C=NN=C1CCNCCC2=CC=NC=C2",
"C1=CN=CC=C1CCNCCCN2C=CN=N2",
"CCNCCCC1=CN(N=C1)C2=NC=CC=N2",
"CNCCNCC1=NN(N=C1)C2=CC=CC=C2",
"CCNCCCC1=CN(N=C1)C2=NN=CC=C2",
"C1=CC(=CN=C1)CCNCCCN2C=CN=N2",
"C1=CC=NC(=C1)... | [
0.1208440288901329,
0.12058677524328232,
0.11966624855995178,
0.11605513095855713,
0.1142260953783989,
0.11185120791196823,
0.11151275783777237,
0.11104762554168701,
0.11097783595323563,
0.11080864816904068,
0.11044902354478836,
0.1096038892865181,
0.10932925343513489,
0.10770314931869507,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,137 | test | CCC(C)(C)N=C(NC#N)Nc1cnccc1 | [M-H]- | null | null | 230.14112 | 60 | null | null | 1,430 | 7,243 | 0.086377 | CCNCCCC1=CN(N=C1)C2=NC=CN=C2 | 0.150491 | [
"CCNCCCC1=CN(N=C1)C2=NC=CN=C2",
"CCNCCCC1=CN(N=C1)C2=NC=NC=C2",
"CCCNCCC1=CN(N=C1)C2=NC=CN=C2",
"CN1C=NN=C1CCNCCC2=CC=NC=C2",
"C1=CN=CC=C1CCNCCCN2C=CN=N2",
"CCCNCCNC1=NC2=NC=CN=C2C=C1",
"CCNCCCNC1=NC2=NC=CN=C2C=C1",
"CCNCCCC1=CN(N=C1)C2=NC=CC=N2",
"CC1=C(C=NC=C1)CNCCCC2=NC=NN2",
"C1=CC(=CN=C1)CCNC... | [
0.1504911184310913,
0.1501539945602417,
0.14979031682014465,
0.14879156649112701,
0.14599084854125977,
0.14545881748199463,
0.14506644010543823,
0.14223483204841614,
0.14150476455688477,
0.1410662680864334,
0.14052999019622803,
0.13920661807060242,
0.1376369446516037,
0.13751661777496338,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,138 | test | CCC(C)(C)N=C(NC#N)Nc1cnccc1 | [M-H]- | null | null | 230.14112 | 30 | null | null | 462 | 7,243 | 0.075123 | C1=CC=C(C(=C1)CNCCCC2=NC=NN2)N | 0.103439 | [
"C1=CC=C(C(=C1)CNCCCC2=NC=NN2)N",
"C1=CN=CC=C1CCNCCCN2C=CN=N2",
"C1=CC(=CN=C1)CCNCCCN2C=CN=N2",
"CCCNCC1=NC(=CC=C1)CN2C=NC=N2",
"CC1=C(C=NC=C1)CNCCCC2=NC=NN2",
"CN1C=NC(=N1)CCNCCC2=CC=NC=C2",
"CN1C=NN=C1CCNCCC2=CC=NC=C2",
"CCNCCCC1=CN(N=C1)C2=NC=NC=C2",
"CCCNCCNC1=NC2=NC=CN=C2C=C1",
"CCNCCCN1N=C(N... | [
0.10343935340642929,
0.10294151306152344,
0.10270001739263535,
0.10265091061592102,
0.1019725650548935,
0.10171924531459808,
0.10115260630846024,
0.10022257268428802,
0.10002187639474869,
0.09996195882558823,
0.09995118528604507,
0.09993316233158112,
0.09992273151874542,
0.0998397171497345... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,139 | test | CCC(C)(C)N=C(NC#N)Nc1cnccc1 | [M-H]- | null | null | 230.14112 | 20 | null | null | 6,960 | 7,243 | 0.01231 | C1CC1C2=CC(=NN2)N=C(CC(=N)C3CC3)N | 0.076403 | [
"C1CC1C2=CC(=NN2)N=C(CC(=N)C3CC3)N",
"C1CCC(C1)C2=NNC(=C2CN=[N+]=[N-])C3CC3",
"C1CC2CN(CC2C1)C3=NC=C(N=C3)C(=N)N",
"C1CC(CC2C1C2)C(=N)N3C=CN=C(C3=N)N",
"C1CCC(C(C1)C#N)N2CCN3C=NN=C3C2",
"C1CCC(C1)C2=NN3C=CN(C3=C2)CC(=N)N",
"C1CN(CCN1CCN=[N+]=[N-])C2=CC=CC=C2",
"C1CC1CN(C2CC2)C3=NC=C(N=C3)C(=N)N",
"C... | [
0.07640291750431061,
0.07007221132516861,
0.0697580948472023,
0.06932709366083145,
0.06818190962076187,
0.06728671491146088,
0.06648063659667969,
0.0659065991640091,
0.06444965302944183,
0.06429599225521088,
0.06416219472885132,
0.06359230726957321,
0.06336361169815063,
0.06306231021881104... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,140 | test | CCC(C)(C)N=C(NC#N)Nc1cnccc1 | [M+Cl]- | null | null | 266.1178 | 20 | null | null | 6,531 | 7,243 | 0.04553 | CCNCCCC1=CN(N=C1)C2=NC=CN=C2 | 0.111467 | [
"CCNCCCC1=CN(N=C1)C2=NC=CN=C2",
"CCCNCCC1=CN(N=C1)C2=NC=CN=C2",
"CCNCCCC1=CN(N=C1)C2=NC=NC=C2",
"CN1C=NN=C1CCNCCC2=CC=NC=C2",
"CCNCCCC1=CN(N=C1)C2=NN=CC=C2",
"CNCCNCC1=NN(N=C1)C2=CC=CC=C2",
"CCNCCCC1=CN(N=C1)C2=NC=CC=N2",
"CCCNCCC1=CN(N=C1)C2=NN=CC=C2",
"C1=CN=CC=C1CCNCCCN2C=CN=N2",
"CN=C(CC1CC1)C... | [
0.11146693676710129,
0.11137361824512482,
0.1092725545167923,
0.10355213284492493,
0.10309366881847382,
0.10308091342449188,
0.10199584066867828,
0.101844921708107,
0.1017533540725708,
0.1016240119934082,
0.0990031361579895,
0.09898808598518372,
0.09820213168859482,
0.09813681244850159,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,141 | test | CCC(C)(C)N=C(NC#N)Nc1cnccc1 | [M+Cl]- | null | null | 266.1178 | 20 | null | null | 7,210 | 7,243 | -0.010177 | C1CC(C(C1)N2C=CN=C2)NCC3=CC=NN3 | 0.10002 | [
"C1CC(C(C1)N2C=CN=C2)NCC3=CC=NN3",
"C1N2CN3CN1CN(C2)C3NC4=CC=CC=C4",
"C1CC(C(C1)N2C=CN=C2)NCC3=CN=CN3",
"C1CN(CCN1)C2=CC=C(C=C2)N3CNN=C3",
"C1CCC(C1)N2C=CN=C2NCC3=CNN=C3",
"CC1=CN2C(=NC(=N2)NCC3CCCN3)C=C1",
"C1CCN2C(=NN=C2CN3C=CC(=C3)CN)C1",
"CCC1=CC(=NC(=N1)C)NCC2=NN(C=C2)C",
"CN1C=NN=C1CNC2=CC(=CC... | [
0.10002034902572632,
0.09237711131572723,
0.08914720267057419,
0.08879800140857697,
0.08776373416185379,
0.08718010783195496,
0.0867673009634018,
0.08529694378376007,
0.08335381001234055,
0.08289740979671478,
0.08289629220962524,
0.08256606012582779,
0.08254735171794891,
0.0817388445138931... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,142 | test | CCC(C)(C)N=C(NC#N)Nc1cnccc1 | [M+Cl]- | null | null | 266.1178 | 15 | null | null | 7,228 | 7,243 | -0.051382 | C1CC(C(C1)N2C=CN=C2)NCC3=CC=NN3 | 0.08293 | [
"C1CC(C(C1)N2C=CN=C2)NCC3=CC=NN3",
"C1N2CN3CN1CN(C2)C3NC4=CC=CC=C4",
"C1CCC(C1)N2C=CN=C2NCC3=CNN=C3",
"C1CC(C(C1)N2C=CN=C2)NCC3=CN=CN3",
"CCCC1(CCCN1)C2=NN=C3N2C=CN=C3",
"C1CN(CCN1)C2=CC=C(C=C2)N3CNN=C3",
"CC1=CN2C(=NC(=N2)NN3CCCCC3)C=C1",
"CCCC1(CCCN1)C2=NN=C3N2C=NC=C3",
"CCCC1(CCCN1)C2=NN=C3N2N=CC... | [
0.08292973786592484,
0.08190111815929413,
0.07608798146247864,
0.07242976874113083,
0.06991026550531387,
0.06895147264003754,
0.06690501421689987,
0.06635034084320068,
0.0656331330537796,
0.0654938593506813,
0.06498315930366516,
0.06455197930335999,
0.06400863826274872,
0.06354005634784698... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,143 | test | CCC(C)(C)N=C(NC#N)Nc1cnccc1 | [M+Cl]- | null | null | 266.1178 | 60 | null | null | 1,220 | 7,243 | 0.085905 | CCNCCCC1=CN(N=C1)C2=NC=CN=C2 | 0.148743 | [
"CCNCCCC1=CN(N=C1)C2=NC=CN=C2",
"CCNCCCC1=CN(N=C1)C2=NC=NC=C2",
"CCCNCCC1=CN(N=C1)C2=NC=CN=C2",
"CN1C=NN=C1CCNCCC2=CC=NC=C2",
"C1=CN=CC=C1CCNCCCN2C=CN=N2",
"CCCNCCNC1=NC2=NC=CN=C2C=C1",
"CCNCCCNC1=NC2=NC=CN=C2C=C1",
"CCNCCCC1=CN(N=C1)C2=NC=CC=N2",
"CC1=C(C=NC=C1)CNCCCC2=NC=NN2",
"C1=CC(=CN=C1)CCNC... | [
0.1487428843975067,
0.14838287234306335,
0.14805573225021362,
0.14687307178974152,
0.1440514177083969,
0.1438332349061966,
0.14344185590744019,
0.14045417308807373,
0.13927960395812988,
0.1390349268913269,
0.13844718039035797,
0.13709010183811188,
0.1357506513595581,
0.1354902982711792,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,144 | test | CCC(C)(C)N=C(NC#N)Nc1cnccc1 | [M+Cl]- | null | null | 266.1178 | 20 | null | null | 7,228 | 7,243 | -0.054611 | C1CC(C(C1)N2C=CN=C2)NCC3=CC=NN3 | 0.085711 | [
"C1CC(C(C1)N2C=CN=C2)NCC3=CC=NN3",
"C1N2CN3CN1CN(C2)C3NC4=CC=CC=C4",
"C1CCC(C1)N2C=CN=C2NCC3=CNN=C3",
"C1CC(C(C1)N2C=CN=C2)NCC3=CN=CN3",
"CCCC1(CCCN1)C2=NN=C3N2C=CN=C3",
"C1CN(CCN1)C2=CC=C(C=C2)N3CNN=C3",
"CC1=CN2C(=NC(=N2)NN3CCCCC3)C=C1",
"CCCC1(CCCN1)C2=NN=C3N2C=NC=C3",
"CCCC1(CCCN1)C2=NN=C3N2N=CC... | [
0.08571053296327591,
0.08527670055627823,
0.07761456817388535,
0.07453455775976181,
0.07207173109054565,
0.07205457240343094,
0.06903273612260818,
0.06814731657505035,
0.06747205555438995,
0.06642486155033112,
0.06640066206455231,
0.06631726771593094,
0.0653252899646759,
0.0651379004120826... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,145 | test | CCC(C)(C)N=C(NC#N)Nc1cnccc1 | [M+H]+ | null | null | 232.15567 | 20 | null | null | 6,778 | 7,243 | 0.043198 | CC1=NN(C(=C1C#N)N2CC3CNCC3C2)C | 0.139338 | [
"CC1=NN(C(=C1C#N)N2CC3CNCC3C2)C",
"CC1=CN=C(C(=N1)N2CCN(CC2)CC#N)C",
"CC1=CC(=NC(=N1)C)N2CCN(CC2)CC#N",
"CNC1=CC(=NC(=C1)N2CCN(CC2)C)C#N",
"C=CCN1C(CN=C1N)C2=CN=CN2C3CC3",
"CC1=NC=C(N=C1C)N2CCN(CC2)CC#N",
"CC1=NC(=CC(=N1)NC2CCN(CC2)C)C#N",
"CC1=CC(=NC(=N1)N2CCC(CC2)CN)C#N",
"C1CC1C(CN2CCN3C=CN=C3C2)... | [
0.13933758437633514,
0.1321260929107666,
0.12971971929073334,
0.12883564829826355,
0.1287292242050171,
0.1281653642654419,
0.12775760889053345,
0.12775474786758423,
0.12763382494449615,
0.12626279890537262,
0.12610207498073578,
0.1253812611103058,
0.12534135580062866,
0.12490200251340866,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,146 | test | CCC(C)(C)N=C(NC#N)Nc1cnccc1 | [M+H]+ | null | null | 232.15567 | 20 | null | null | 7,188 | 7,243 | 0.035244 | CC1=NN(C(=C1)CN=CC2=CC(=NN2C)C)C | 0.149323 | [
"CC1=NN(C(=C1)CN=CC2=CC(=NN2C)C)C",
"CC1=CC(=NC(=N1)N2CCNC(C2)(C)C)C#N",
"CC1=CC2=NC(=NN2C=C1)CN3CCNCC3",
"CC1=NC(=CC(=N1)N(C)C2CCN(C2)C)C#N",
"CC1=NC(=CC(=N1)NCC2CCN(C2)C)C#N",
"CC1=NC(=CC(=N1)N(C)CCC#N)NC2CC2",
"CC1=CC(=NC(=N1)NCC2CCN(C2)C)C#N",
"CC1=CC(=NC(=N1)NCCN(C)C2CC2)C#N",
"CC1=CN2C(=NC(=N2... | [
0.14932261407375336,
0.14342382550239563,
0.1430724561214447,
0.1430583894252777,
0.14300814270973206,
0.1426965594291687,
0.14112341403961182,
0.14096979796886444,
0.140289306640625,
0.13863560557365417,
0.13842065632343292,
0.13841748237609863,
0.1380329430103302,
0.13785505294799805,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
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