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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
505,947 | test | O=C(CC1CC1)NS(=O)(=O)N1CCc2c(ccs2)C1 | [M+H]+ | null | null | 301.06751 | 15 | null | null | 472 | 1,342 | 0.053138 | C1CCN(CC1)C(=O)CSC(=S)N2C(=O)CCC2=O | 0.112215 | [
"C1CCN(CC1)C(=O)CSC(=S)N2C(=O)CCC2=O",
"C1=CC2=C(N=C1)S(=O)(=O)N(C2=O)CCCCCCS",
"CCSCCCS(=O)(=O)C1=NC2=C(O1)C=C(C=C2)N",
"C1CCN(CC1)C=C2C(=O)N(C(=S)S2)CCC(=O)O",
"CCSCCCS(=O)(=O)C1=NC2=C(O1)C=CC(=C2)N",
"C1=CC=C2C(=C1)NC(=N2)CSCCCCS(=O)(=O)O",
"C1=CC=C2C(=C1)NC(=N2)CCSCCCS(=O)(=O)O",
"C1=CC=C2C(=C1)NC... | [
0.11221498250961304,
0.10539267957210541,
0.10096036642789841,
0.09966336190700531,
0.09898930788040161,
0.09782716631889343,
0.09780805557966232,
0.09734325855970383,
0.09710108488798141,
0.0963120311498642,
0.09428632259368896,
0.09386566281318665,
0.09354179352521896,
0.0916441455483436... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,948 | test | CN(C)C(CNS(=O)(=O)c1cccs1)c1ccco1 | [M+H]+ | null | null | 301.06751 | 20 | null | null | 54 | 1,342 | 0.084932 | CCSCCCS(=O)(=O)C1=NC2=C(O1)C=CC(=C2)N | 0.124286 | [
"CCSCCCS(=O)(=O)C1=NC2=C(O1)C=CC(=C2)N",
"C1=CC2=C(N=C1)S(=O)(=O)N(C2=O)CCCCCCS",
"C1=CC=C2C(=C1)NC(=N2)CSCCCCS(=O)(=O)O",
"C1=CC=C2C(=C1)NC(=N2)CCSCCCS(=O)(=O)O",
"C1=CC=C2C(=C1)NC(=N2)CCCCCSS(=O)(=O)O",
"CCSCCCS(=O)(=O)C1=NC2=C(O1)C=C(C=C2)N",
"C1CCN(CC1)C(=O)CSC(=S)N2C(=O)CCC2=O",
"COCCOCCCN1C(=O)C... | [
0.12428615242242813,
0.1221504807472229,
0.1214914619922638,
0.12145529687404633,
0.12132208049297333,
0.12071945518255234,
0.12057090550661087,
0.11884748935699463,
0.10884124040603638,
0.10739924013614655,
0.10694282501935959,
0.10383555293083191,
0.10330366343259811,
0.10251811891794205... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,949 | test | CN(C)C(CNS(=O)(=O)c1cccs1)c1ccco1 | [M+H]+ | null | null | 301.06751 | 20 | null | null | 55 | 1,342 | 0.075776 | C1CCN(CC1)C(=O)CSC(=S)N2C(=O)CCC2=O | 0.112149 | [
"C1CCN(CC1)C(=O)CSC(=S)N2C(=O)CCC2=O",
"C1=CC2=C(N=C1)S(=O)(=O)N(C2=O)CCCCCCS",
"CCSCCCS(=O)(=O)C1=NC2=C(O1)C=CC(=C2)N",
"CCSCCCS(=O)(=O)C1=NC2=C(O1)C=C(C=C2)N",
"C1=CC=C2C(=C1)NC(=N2)CSCCCCS(=O)(=O)O",
"C1=CC=C2C(=C1)NC(=N2)CCSCCCS(=O)(=O)O",
"C1=CC=C2C(=C1)NC(=N2)CCCCCSS(=O)(=O)O",
"COCCOCCCN1C(=O)C... | [
0.11214859783649445,
0.11131249368190765,
0.11079159379005432,
0.10885365307331085,
0.10779178142547607,
0.10776422917842865,
0.1075742319226265,
0.10520033538341522,
0.09578457474708557,
0.09481145441532135,
0.0928230881690979,
0.092555932700634,
0.0913938507437706,
0.09117911756038666,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,950 | test | CN(C)C(CNS(=O)(=O)c1cccs1)c1ccco1 | [M+H]+ | null | null | 301.06751 | 60 | null | null | 37 | 1,342 | 0.096717 | CC1=CC(=CN=C1)C(=O)NCCSSCCC(=O)O | 0.133436 | [
"CC1=CC(=CN=C1)C(=O)NCCSSCCC(=O)O",
"COCCOCCCN1C(=O)C2=C(NC1=S)SC=C2",
"C1COCCSC(=C(SCCOCCO1)C#N)C#N",
"CCSCCCS(=O)(=O)C1=NC2=C(O1)C=CC(=C2)N",
"C1=CC=C2C(=C1)NC(=N2)CCCCCSS(=O)(=O)O",
"C1=CC=C2C(=C1)NC(=N2)CSCCCCS(=O)(=O)O",
"C1=CC=C2C(=C1)NC(=N2)CCSCCCS(=O)(=O)O",
"CCSCCCS(=O)(=O)C1=NC2=C(O1)C=C(C=C... | [
0.1334359496831894,
0.13198792934417725,
0.12766623497009277,
0.12677918374538422,
0.12376221269369125,
0.12375962734222412,
0.12374952435493469,
0.12287506461143494,
0.12193315476179123,
0.121622234582901,
0.11649537086486816,
0.11253660172224045,
0.11169547587633133,
0.1115400418639183,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,951 | test | CN(C)C(CNS(=O)(=O)c1cccs1)c1ccco1 | [M+H]+ | null | null | 301.06751 | 15 | null | null | 221 | 1,342 | 0.03379 | C1CCN(CC1)C(=O)CSC(=S)N2C(=O)CCC2=O | 0.087715 | [
"C1CCN(CC1)C(=O)CSC(=S)N2C(=O)CCC2=O",
"C1=CC2=C(N=C1)S(=O)(=O)N(C2=O)CCCCCCS",
"C1CCN(CC1)C=C2C(=O)N(C(=S)S2)CCC(=O)O",
"CS(=O)(=O)N1CCN(CC1)C(=O)C2=CC=CC=C2S",
"CCSCCCS(=O)(=O)C1=NC2=C(O1)C=C(C=C2)N",
"CCSCCCS(=O)(=O)C1=NC2=C(O1)C=CC(=C2)N",
"C1=CC=C2C(=C1)NC(=N2)CSCCCCS(=O)(=O)O",
"C1=CC=C2C(=C1)NC... | [
0.08771516382694244,
0.07795649766921997,
0.07712691277265549,
0.07151403278112411,
0.07145538181066513,
0.07005008310079575,
0.06756776571273804,
0.06753900647163391,
0.0670887678861618,
0.06435160338878632,
0.06290361285209656,
0.06248372793197632,
0.062140099704265594,
0.059759367257356... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,952 | test | CN(C)C(CNS(=O)(=O)c1cccs1)c1ccco1 | [M+H]+ | null | null | 301.06751 | 20 | null | null | 42 | 1,342 | 0.055962 | C1CCN(CC1)C(=O)CSC(=S)N2C(=O)CCC2=O | 0.0921 | [
"C1CCN(CC1)C(=O)CSC(=S)N2C(=O)CCC2=O",
"C1=CC2=C(N=C1)S(=O)(=O)N(C2=O)CCCCCCS",
"CCSCCCS(=O)(=O)C1=NC2=C(O1)C=CC(=C2)N",
"CCSCCCS(=O)(=O)C1=NC2=C(O1)C=C(C=C2)N",
"C1=CC=C2C(=C1)NC(=N2)CCSCCCS(=O)(=O)O",
"C1=CC=C2C(=C1)NC(=N2)CSCCCCS(=O)(=O)O",
"C1=CC=C2C(=C1)NC(=N2)CCCCCSS(=O)(=O)O",
"C1CSSCC1NC(=O)C(... | [
0.09209966659545898,
0.08958002924919128,
0.08731410652399063,
0.0856482982635498,
0.08454573154449463,
0.08452045917510986,
0.08425647020339966,
0.07470428198575974,
0.07455018907785416,
0.07448247075080872,
0.07373011112213135,
0.07212874293327332,
0.07095640152692795,
0.0704455524682998... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,953 | test | CNC(=O)C1CCCN1S(=O)(=O)c1c(C(=O)O)scc1C | [M-H]- | null | null | 331.04279 | 30 | null | null | 125 | 755 | 0.114194 | CCC1C(=O)NCCN1S(=O)(=O)C2=C(SC=C2)C(=O)OC | 0.144555 | [
"CCC1C(=O)NCCN1S(=O)(=O)C2=C(SC=C2)C(=O)OC",
"CCC1C(=O)NCCN1S(=O)(=O)C2=C(SC(=C2)C(=O)O)C",
"CC1=CSC(=C1S(=O)(=O)N(CCC#N)CCOC)C(=O)O",
"CN(CC1=CC(=CS1)C#CCCO)S(=O)(=O)NC(=O)OC",
"COCCN(CCC(=O)OC)S(=O)(=O)C1=CC=C(S1)C#N",
"C1=CC(=CC=C1C#CCCO)S(=O)(=O)NCCS(=O)(=O)N",
"CCOC(=O)CN(CCOC)S(=O)(=O)C1=CC=C(S1)C... | [
0.14455538988113403,
0.13982252776622772,
0.13856832683086395,
0.13790328800678253,
0.13764798641204834,
0.13662931323051453,
0.134429469704628,
0.13439719378948212,
0.1335192620754242,
0.13267143070697784,
0.13183440268039703,
0.13175666332244873,
0.1317334771156311,
0.13081370294094086,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,954 | test | CNC(=O)C1CCCN1S(=O)(=O)c1c(C(=O)O)scc1C | [M-H]- | null | null | 331.04279 | 20 | null | null | 467 | 755 | -0.011135 | CC1(CCS(=O)(=O)C1)NC(=O)C2=CC=C(C=C2)S(=O)(=O)N | 0.024181 | [
"CC1(CCS(=O)(=O)C1)NC(=O)C2=CC=C(C=C2)S(=O)(=O)N",
"CS(=O)(=O)C1CCN(C1)C(=O)C2=CC=C(C=C2)S(=O)(=O)N",
"CC(C(=O)N1CCC2=C1C=CC(=C2)S(=O)(=O)N)S(=O)(=O)C",
"CS(=O)(=O)C1=CC=C(C=C1)NC(=O)C2CN(C2)S(=O)(=O)C",
"CS(=O)CCNC(=O)C1COC2=C1C=C(C=C2)S(=O)(=O)N",
"CC(C(=O)O)N(C1CC1)C(=O)CNS(=O)(=O)C2=CC=CS2",
"CN(CC(... | [
0.02418108843266964,
0.022209182381629944,
0.019362876191735268,
0.018364831805229187,
0.016518352553248405,
0.016481919214129448,
0.01611858606338501,
0.016075875610113144,
0.015938516706228256,
0.01575082167983055,
0.01567676290869713,
0.015452930703759193,
0.015323534607887268,
0.014640... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,955 | test | CNC(=O)C1CCCN1S(=O)(=O)c1c(C(=O)O)scc1C | [M+H]+ | null | null | 333.05734 | 20 | null | null | 470 | 755 | 0.0631 | C1CCN(CC1)S(=O)(=O)C2=CSC(=C2)C(=O)NCC(=O)O | 0.139748 | [
"C1CCN(CC1)S(=O)(=O)C2=CSC(=C2)C(=O)NCC(=O)O",
"CC1=CC=C(S1)S(=O)(=O)N2CCCC2C(=O)NCC(=O)O",
"CS(=O)(=O)N1CCC(CC1)C(=O)NC2=CC=C(S2)C(=O)O",
"CCCCCN1C(=O)C2=C(S1(=O)=O)C=C(C=C2)S(=O)(=O)N",
"CS(=O)(=O)N1CCC(CC1)C(=O)NC2=C(SC=C2)C(=O)O",
"CC1=CSC(=C1S(=O)(=O)NCC(=O)N2CCCC2)C(=O)O",
"CN(C)S(=O)(=O)C1=C(SC=C... | [
0.13974812626838684,
0.12997695803642273,
0.12935557961463928,
0.12661835551261902,
0.12371183931827545,
0.12259051203727722,
0.12224644422531128,
0.12202157825231552,
0.12179356813430786,
0.12022922933101654,
0.12021408975124359,
0.12016680091619492,
0.11849792301654816,
0.118123210966587... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,956 | test | CNC(=O)C1CCCN1S(=O)(=O)c1c(C(=O)O)scc1C | [M+H]+ | null | null | 333.05734 | 20 | null | null | 484 | 755 | 0.055236 | C1CCN(CC1)S(=O)(=O)C2=CSC(=C2)C(=O)NCC(=O)O | 0.133547 | [
"C1CCN(CC1)S(=O)(=O)C2=CSC(=C2)C(=O)NCC(=O)O",
"CS(=O)(=O)N1CCC(CC1)C(=O)NC2=CC=C(S2)C(=O)O",
"CC1=CC=C(S1)S(=O)(=O)N2CCCC2C(=O)NCC(=O)O",
"CS(=O)(=O)N1CCC(CC1)C(=O)NC2=C(SC=C2)C(=O)O",
"CCCCCN1C(=O)C2=C(S1(=O)=O)C=C(C=C2)S(=O)(=O)N",
"CC1=CSC(=C1S(=O)(=O)NCC(=O)N2CCCC2)C(=O)O",
"CN(C)S(=O)(=O)C1=C(SC=C... | [
0.13354742527008057,
0.12428250908851624,
0.12358404695987701,
0.11842094361782074,
0.11820292472839355,
0.11656945198774338,
0.11646111309528351,
0.11526861041784286,
0.1137930229306221,
0.11356747895479202,
0.11353100091218948,
0.11320049315690994,
0.11299177259206772,
0.11215840280056,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,957 | test | CNC(=O)C1CCCN1S(=O)(=O)c1c(C(=O)O)scc1C | [M+H]+ | null | null | 333.05734 | 60 | null | null | 417 | 755 | 0.082482 | C1CCN(CC1)S(=O)(=O)C2=CSC(=C2)C(=O)NCC(=O)O | 0.150119 | [
"C1CCN(CC1)S(=O)(=O)C2=CSC(=C2)C(=O)NCC(=O)O",
"CC1=CC=C(S1)S(=O)(=O)N2CCCC2C(=O)NCC(=O)O",
"CC1=CSC(=C1S(=O)(=O)NCC(=O)N2CCCC2)C(=O)O",
"CS(=O)(=O)N1CCC(CC1)C(=O)NC2=CC=C(S2)C(=O)O",
"CCCCCN1C(=O)C2=C(S1(=O)=O)C=C(C=C2)S(=O)(=O)N",
"CS(=O)(=O)N1CCC(CC1)C(=O)NC2=C(SC=C2)C(=O)O",
"CC1=C(C=C(S1)C(=O)O)S(=... | [
0.15011906623840332,
0.14336025714874268,
0.13558298349380493,
0.1347409337759018,
0.13241112232208252,
0.13219285011291504,
0.13155138492584229,
0.13076967000961304,
0.12921273708343506,
0.12872916460037231,
0.12832561135292053,
0.12740963697433472,
0.1268424242734909,
0.12679818272590637... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,958 | test | CNC(=O)C1CCCN1S(=O)(=O)c1c(C(=O)O)scc1C | [M+H]+ | null | null | 333.05734 | 15 | null | null | 566 | 755 | 0.015518 | C1CCN(CC1)S(=O)(=O)C2=CSC(=C2)C(=O)NCC(=O)O | 0.107641 | [
"C1CCN(CC1)S(=O)(=O)C2=CSC(=C2)C(=O)NCC(=O)O",
"CS(=O)(=O)N1CCC(CC1)C(=O)NC2=CC=C(S2)C(=O)O",
"C1CC(N(C1)C(=O)S)C(=O)OC(=O)C2CCCN2C(=O)S",
"CC1=CC=C(S1)S(=O)(=O)N2CCCC2C(=O)NCC(=O)O",
"CC(C)(C)OC(=O)NC1C2CC(=O)N2C(=C(S1)S)C(=O)O",
"CS(=O)(=O)N1CCCCC1C(=O)NC2=CC=C(S2)C(=O)O",
"CS(=O)(=O)C1CSCCN1C(=O)CN2C... | [
0.10764124989509583,
0.10615015029907227,
0.1045866459608078,
0.09572695195674896,
0.09423943608999252,
0.09401604533195496,
0.09391534328460693,
0.09379824250936508,
0.09359227120876312,
0.0910198986530304,
0.09092847257852554,
0.09032630920410156,
0.08974337577819824,
0.08783189952373505... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,959 | test | CNC(=O)C1CCCN1S(=O)(=O)c1c(C(=O)O)scc1C | [M+H]+ | null | null | 333.05734 | 20 | null | null | 533 | 755 | 0.032947 | C1CCN(CC1)S(=O)(=O)C2=CSC(=C2)C(=O)NCC(=O)O | 0.117857 | [
"C1CCN(CC1)S(=O)(=O)C2=CSC(=C2)C(=O)NCC(=O)O",
"CS(=O)(=O)N1CCC(CC1)C(=O)NC2=CC=C(S2)C(=O)O",
"C1CC(N(C1)C(=O)S)C(=O)OC(=O)C2CCCN2C(=O)S",
"CC1=CC=C(S1)S(=O)(=O)N2CCCC2C(=O)NCC(=O)O",
"CS(=O)(=O)N1CCC(CC1)C(=O)NC2=C(SC=C2)C(=O)O",
"CN(C)S(=O)(=O)C1=C(SC=C1)C(=O)N2CCC(C2)C(=O)O",
"CS(=O)(=O)C1CSCCN1C(=O)... | [
0.11785709857940674,
0.1125892773270607,
0.1081424281001091,
0.10707297176122665,
0.10306616127490997,
0.10256973654031754,
0.10122362524271011,
0.10039892792701721,
0.1003861278295517,
0.10000874102115631,
0.09979299455881119,
0.09925439953804016,
0.09831696003675461,
0.09706314653158188,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,960 | test | OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O | [M+FA]- | null | null | 301.09289 | 20 | null | null | 196 | 1,392 | 0.03234 | C1CCC2(CC1)CC(C(=O)O2)C(C(=O)O)C(=O)O | 0.088314 | [
"C1CCC2(CC1)CC(C(=O)O2)C(C(=O)O)C(=O)O",
"CCCC1C(C2=C(C(C3C(C2O)O3)O)C(=O)O1)O",
"CO.COC(=O)C1=COCC2C1CC=C2C(=O)O",
"CC(=O)OC1C2COCC2C3C(C1OC(=O)C)O3",
"CCOC(=O)C1(C2C=CC(C1CO)(C(=O)O2)O)C",
"CC1CC(C(C=CC2C(O2)C(=O)O1)O)OC(=O)C",
"C1CCC2(CC1)OCC(O2)C3C(C(=O)C(=O)O3)O",
"CCOC(=O)C1(COC2=C1C(=O)C(OC2)(C... | [
0.08831396698951721,
0.08204732835292816,
0.07119287550449371,
0.06802437454462051,
0.06790581345558167,
0.0671965479850769,
0.06472378969192505,
0.06402139365673065,
0.06264762580394745,
0.062475208193063736,
0.062406785786151886,
0.061621177941560745,
0.06123732775449753,
0.0610208064317... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,961 | test | OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O | [M+FA]- | null | null | 301.09289 | 20 | null | null | 192 | 1,392 | 0.026892 | C1CCC2(CC1)CC(C(=O)O2)C(C(=O)O)C(=O)O | 0.08272 | [
"C1CCC2(CC1)CC(C(=O)O2)C(C(=O)O)C(=O)O",
"CCCC1C(C2=C(C(C3C(C2O)O3)O)C(=O)O1)O",
"CO.COC(=O)C1=COCC2C1CC=C2C(=O)O",
"CCOC(=O)C1(C2C=CC(C1CO)(C(=O)O2)O)C",
"CC(=O)OC1C2COCC2C3C(C1OC(=O)C)O3",
"CC1CC(C(C=CC2C(O2)C(=O)O1)O)OC(=O)C",
"CCOC(=O)C1(COC2=C1C(=O)C(OC2)(C)C)O",
"C1CCC2(CC1)OCC(O2)C3C(C(=O)C(=O)... | [
0.08271992951631546,
0.0747675746679306,
0.06469035148620605,
0.06140418350696564,
0.060088541358709335,
0.059610914438962936,
0.05872836709022522,
0.05758778750896454,
0.05582471564412117,
0.055676743388175964,
0.05493009835481644,
0.05426608771085739,
0.05418425798416138,
0.0537645146250... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,962 | test | OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O | [M+FA]- | null | null | 301.09289 | 60 | null | null | 188 | 1,392 | 0.025866 | C1CCC2(CC1)CC(C(=O)O2)C(C(=O)O)C(=O)O | 0.080457 | [
"C1CCC2(CC1)CC(C(=O)O2)C(C(=O)O)C(=O)O",
"CCCC1C(C2=C(C(C3C(C2O)O3)O)C(=O)O1)O",
"CO.COC(=O)C1=COCC2C1CC=C2C(=O)O",
"CCOC(=O)C1(C2C=CC(C1CO)(C(=O)O2)O)C",
"CCOC(=O)C1(COC2=C1C(=O)C(OC2)(C)C)O",
"CC(=O)OC1C2COCC2C3C(C1OC(=O)C)O3",
"CC1CC(C(C=CC2C(O2)C(=O)O1)O)OC(=O)C",
"C1CCC2(CC1)OCC(O2)C3C(C(=O)C(=O)... | [
0.08045707643032074,
0.07008055597543716,
0.06205179542303085,
0.05884284898638725,
0.05662702023983002,
0.05575381964445114,
0.05541535094380379,
0.054610613733530045,
0.05409006029367447,
0.05359383672475815,
0.05301456153392792,
0.051629308611154556,
0.051498349756002426,
0.051033250987... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,963 | test | OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O | [M+FA]- | null | null | 301.09289 | 15 | null | null | 192 | 1,392 | 0.025667 | C1CCC2(CC1)CC(C(=O)O2)C(C(=O)O)C(=O)O | 0.081233 | [
"C1CCC2(CC1)CC(C(=O)O2)C(C(=O)O)C(=O)O",
"CCCC1C(C2=C(C(C3C(C2O)O3)O)C(=O)O1)O",
"CO.COC(=O)C1=COCC2C1CC=C2C(=O)O",
"CCOC(=O)C1(C2C=CC(C1CO)(C(=O)O2)O)C",
"CC(=O)OC1C2COCC2C3C(C1OC(=O)C)O3",
"CC1CC(C(C=CC2C(O2)C(=O)O1)O)OC(=O)C",
"CCOC(=O)C1(COC2=C1C(=O)C(OC2)(C)C)O",
"C1CCC2(CC1)OCC(O2)C3C(C(=O)C(=O)... | [
0.0812332034111023,
0.07398226857185364,
0.06345241516828537,
0.060132138431072235,
0.05886610597372055,
0.05839069187641144,
0.05752826854586601,
0.056027237325906754,
0.054444994777441025,
0.054312512278556824,
0.053456731140613556,
0.05314656347036362,
0.0530519038438797,
0.052775435149... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,964 | test | OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O | [M+FA]- | null | null | 301.09289 | 20 | null | null | 190 | 1,392 | 0.02592 | C1CCC2(CC1)CC(C(=O)O2)C(C(=O)O)C(=O)O | 0.081096 | [
"C1CCC2(CC1)CC(C(=O)O2)C(C(=O)O)C(=O)O",
"CCCC1C(C2=C(C(C3C(C2O)O3)O)C(=O)O1)O",
"CO.COC(=O)C1=COCC2C1CC=C2C(=O)O",
"CCOC(=O)C1(C2C=CC(C1CO)(C(=O)O2)O)C",
"CCOC(=O)C1(COC2=C1C(=O)C(OC2)(C)C)O",
"CC(=O)OC1C2COCC2C3C(C1OC(=O)C)O3",
"CC1CC(C(C=CC2C(O2)C(=O)O1)O)OC(=O)C",
"C1CCC2(CC1)OCC(O2)C3C(C(=O)C(=O)... | [
0.0810961052775383,
0.071398064494133,
0.06260713189840317,
0.05937397480010986,
0.05712919682264328,
0.05684128403663635,
0.056434180587530136,
0.05534781515598297,
0.054271094501018524,
0.0539424903690815,
0.053666599094867706,
0.0518529899418354,
0.051803331822156906,
0.0516123585402965... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,965 | test | Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)cco1 | [M+FA]- | null | null | 333.08272 | 15 | null | null | 22 | 366 | 0.079708 | CC(C)(C)OC(=O)C1OCC(C2OC(=O)C(O)=C2O)O1 | 0.114984 | [
"CC(C)(C)OC(=O)C1OCC(C2OC(=O)C(O)=C2O)O1",
"O.O.Oc1cc(O)cc(O)c1.Oc1cc(O)cc(O)c1",
"OCC1OC(O)C(Oc2cc(O)cc(O)c2)C(O)C1O",
"[CH]C1OC2CC(C(=O)OC)(C(O)C(=O)OC)OC2C1O",
"CC(=O)OC1C(C)OC2OCC(=O)OC2C1OC(C)=O",
"OCC1OC(Oc2ccc(O)c(O)c2)C(O)C(O)C1O",
"O=C(O)C1C2CCC(C1C(=O)O)C(C(=O)O)C2C(=O)O.[H-].[H-]",
"CC(=O)O... | [
0.11498408764600754,
0.10792890936136246,
0.10455350577831268,
0.10092420876026154,
0.09734107553958893,
0.09674230217933655,
0.0949563980102539,
0.0943915992975235,
0.0942583829164505,
0.09337516129016876,
0.09328831732273102,
0.09233497083187103,
0.09139283001422882,
0.0900479182600975,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,966 | test | Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)cco1 | [M+FA]- | null | null | 333.08272 | 15 | null | null | 21 | 366 | 0.073062 | CC(C)(C)OC(=O)C1OCC(C2OC(=O)C(O)=C2O)O1 | 0.106176 | [
"CC(C)(C)OC(=O)C1OCC(C2OC(=O)C(O)=C2O)O1",
"O.O.Oc1cc(O)cc(O)c1.Oc1cc(O)cc(O)c1",
"OCC1OC(O)C(Oc2cc(O)cc(O)c2)C(O)C1O",
"[CH]C1OC2CC(C(=O)OC)(C(O)C(=O)OC)OC2C1O",
"OCC1OC(Oc2ccc(O)c(O)c2)C(O)C(O)C1O",
"CC(=O)OC1C(C)OC2OCC(=O)OC2C1OC(C)=O",
"O.O.O.O.O=C(O)c1cccc2c(C(=O)O)cccc12",
"OCC1OC(Oc2cc(O)cc(O)c... | [
0.10617604851722717,
0.10351621359586716,
0.09677305072546005,
0.09003809094429016,
0.08951524645090103,
0.08836239576339722,
0.08752347528934479,
0.08624283969402313,
0.0856863483786583,
0.08425489813089371,
0.08327421545982361,
0.08306064456701279,
0.0811765119433403,
0.07996451109647751... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,967 | test | Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)cco1 | [M+FA]- | null | null | 333.08272 | 20 | null | null | 22 | 366 | 0.070427 | CC(C)(C)OC(=O)C1OCC(C2OC(=O)C(O)=C2O)O1 | 0.104022 | [
"CC(C)(C)OC(=O)C1OCC(C2OC(=O)C(O)=C2O)O1",
"O.O.Oc1cc(O)cc(O)c1.Oc1cc(O)cc(O)c1",
"OCC1OC(O)C(Oc2cc(O)cc(O)c2)C(O)C1O",
"OCC1OC(Oc2ccc(O)c(O)c2)C(O)C(O)C1O",
"[CH]C1OC2CC(C(=O)OC)(C(O)C(=O)OC)OC2C1O",
"CC(=O)OC1C(C)OC2OCC(=O)OC2C1OC(C)=O",
"O.O.O.O.O=C(O)c1cccc2c(C(=O)O)cccc12",
"OCC1OC(Oc2cc(O)cc(O)c... | [
0.10402201861143112,
0.10201636701822281,
0.09535880386829376,
0.08807757496833801,
0.08767686039209366,
0.08664275705814362,
0.08612185716629028,
0.08501001447439194,
0.08347851037979126,
0.08249804377555847,
0.08177365362644196,
0.08164878189563751,
0.07962927222251892,
0.078274838626384... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,968 | test | Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)cco1 | [M+FA]- | null | null | 333.08272 | 60 | null | null | 19 | 366 | 0.06756 | CC(C)(C)OC(=O)C1OCC(C2OC(=O)C(O)=C2O)O1 | 0.099224 | [
"CC(C)(C)OC(=O)C1OCC(C2OC(=O)C(O)=C2O)O1",
"O.O.Oc1cc(O)cc(O)c1.Oc1cc(O)cc(O)c1",
"OCC1OC(O)C(Oc2cc(O)cc(O)c2)C(O)C1O",
"O.O.O.O.O=C(O)c1cccc2c(C(=O)O)cccc12",
"OCC1OC(Oc2ccc(O)c(O)c2)C(O)C(O)C1O",
"[CH]C1OC2CC(C(=O)OC)(C(O)C(=O)OC)OC2C1O",
"CC(=O)OC1C(C)OC2OCC(=O)OC2C1OC(C)=O",
"OCC1OC(Oc2cc(O)cc(O)c... | [
0.09922360628843307,
0.09611506015062332,
0.08805493265390396,
0.08151929825544357,
0.08137231320142746,
0.08127129077911377,
0.08110272139310837,
0.07814473658800125,
0.07636357843875885,
0.07521261274814606,
0.0742398202419281,
0.07335709780454636,
0.07191428542137146,
0.0719030350446701... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,969 | test | Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)cco1 | [M+FA]- | null | null | 333.08272 | 15 | null | null | 22 | 366 | 0.069256 | CC(C)(C)OC(=O)C1OCC(C2OC(=O)C(O)=C2O)O1 | 0.10219 | [
"CC(C)(C)OC(=O)C1OCC(C2OC(=O)C(O)=C2O)O1",
"O.O.Oc1cc(O)cc(O)c1.Oc1cc(O)cc(O)c1",
"OCC1OC(O)C(Oc2cc(O)cc(O)c2)C(O)C1O",
"OCC1OC(Oc2ccc(O)c(O)c2)C(O)C(O)C1O",
"[CH]C1OC2CC(C(=O)OC)(C(O)C(=O)OC)OC2C1O",
"CC(=O)OC1C(C)OC2OCC(=O)OC2C1OC(C)=O",
"O.O.O.O.O=C(O)c1cccc2c(C(=O)O)cccc12",
"OCC1OC(Oc2cc(O)cc(O)c... | [
0.1021895632147789,
0.10117587447166443,
0.09420149028301239,
0.08694896847009659,
0.08585037291049957,
0.08507263660430908,
0.08502629399299622,
0.08396273106336594,
0.08225823193788528,
0.08084080368280411,
0.0801423117518425,
0.0799848884344101,
0.0779770240187645,
0.07696851342916489,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,970 | test | Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)cco1 | [M+H]+ | null | null | 289.09179 | 20 | null | null | 1 | 366 | 0.129967 | Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)cco1 | 0.129967 | [
"Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)cco1",
"CC(=O)OC1C(CO)OC2CC(=O)OC2C1OC(C)=O",
"O.O.Oc1cc(O)cc(O)c1.Oc1cc(O)cc(O)c1",
"OCC1OC(O)C(Oc2cc(O)cc(O)c2)C(O)C1O",
"CC1OC(OOCc2ccc(C=O)o2)C(O)C(O)C1O",
"COC(=O)C=CC(=O)OC.COC(=O)C=CC(=O)OC",
"OCC1OC(Oc2cc(O)cc(O)c2)C(O)C(O)C1O",
"CC(=O)OC1C... | [
0.12996719777584076,
0.12811985611915588,
0.12611955404281616,
0.12231741845607758,
0.1221059262752533,
0.11718013137578964,
0.11469362676143646,
0.11456070095300674,
0.11341700702905655,
0.11085968464612961,
0.10633730888366699,
0.10465589910745621,
0.1045813113451004,
0.10286562889814377... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,971 | test | Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)cco1 | [M+H]+ | null | null | 289.09179 | 20 | null | null | 8 | 366 | 0.111803 | COC(=O)C=CC(=O)OC.COC(=O)C=CC(=O)OC | 0.131346 | [
"COC(=O)C=CC(=O)OC.COC(=O)C=CC(=O)OC",
"C=C(C)C(=O)OCOC(=O)OCCOOC(=O)C(=C)C",
"C=CC(=O)O.C=CC(=O)OCCOC(=O)CCC(=O)O",
"C=CC(=O)OCCC(=O)O.C=CC(=O)OCCC(=O)O",
"C=CC(=O)OCCC(=O)OCCC(=O)OCCC(=O)O",
"CCOC(=O)C=CC(=O)O.COC(=O)C=CC(=O)OC",
"C=CC(=O)OCCC(=O)O.CCOC(=O)C=CC(=O)O",
"Cc1c(O[C@@H]2O[C@H](CO)[C@@H](... | [
0.13134609162807465,
0.12463298439979553,
0.12423460185527802,
0.12192603200674057,
0.11784791946411133,
0.11726973205804825,
0.11491230875253677,
0.11180339753627777,
0.11089132726192474,
0.11058519780635834,
0.11007744073867798,
0.1096169725060463,
0.10931669920682907,
0.1092993393540382... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,972 | test | Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)cco1 | [M+H]+ | null | null | 289.09179 | 60 | null | null | 8 | 366 | 0.11493 | COC(=O)C=CC(=O)OC.COC(=O)C=CC(=O)OC | 0.131775 | [
"COC(=O)C=CC(=O)OC.COC(=O)C=CC(=O)OC",
"C=CC(=O)O.C=CC(=O)OCCOC(=O)CCC(=O)O",
"C=C(C)C(=O)OCOC(=O)OCCOOC(=O)C(=C)C",
"C=CC(=O)OCCC(=O)O.C=CC(=O)OCCC(=O)O",
"C=CC(=O)OCCC(=O)OCCC(=O)OCCC(=O)O",
"CCOC(=O)C=CC(=O)O.COC(=O)C=CC(=O)OC",
"C=CC(=O)OCCC(=O)O.CCOC(=O)C=CC(=O)O",
"Cc1c(O[C@@H]2O[C@H](CO)[C@@H](... | [
0.13177508115768433,
0.12422843277454376,
0.1237330511212349,
0.12211254984140396,
0.11753872036933899,
0.11697910726070404,
0.11541658639907837,
0.1149299219250679,
0.11125244200229645,
0.11083643138408661,
0.11057383567094803,
0.11028213053941727,
0.11021482199430466,
0.10991212725639343... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,973 | test | Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)cco1 | [M+H]+ | null | null | 289.09179 | 15 | null | null | 45 | 366 | 0.094588 | COC(=O)C=CC(=O)OC.COC(=O)C=CC(=O)OC | 0.130411 | [
"COC(=O)C=CC(=O)OC.COC(=O)C=CC(=O)OC",
"C=C(C)C(=O)OCOC(=O)OCCOOC(=O)C(=C)C",
"C=CC(=O)O.C=CC(=O)OCCOC(=O)CCC(=O)O",
"C=CC(=O)OCCC(=O)O.C=CC(=O)OCCC(=O)O",
"CCOC(=O)C=CC(=O)O.COC(=O)C=CC(=O)OC",
"C=CC(=O)OCCC(=O)OCCC(=O)OCCC(=O)O",
"C=CC(=O)OCCC(=O)O.CCOC(=O)C=CC(=O)O",
"C=C(C)C(=O)OCCOC(=O)C(=O)OCCCO... | [
0.13041061162948608,
0.12840192019939423,
0.12336189299821854,
0.12163427472114563,
0.1197524145245552,
0.11963826417922974,
0.1167982667684555,
0.11387129127979279,
0.11258741468191147,
0.11245115846395493,
0.11092284321784973,
0.10973617434501648,
0.10866989195346832,
0.10639148950576782... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,974 | test | Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)cco1 | [M+H]+ | null | null | 289.09179 | 20 | null | null | 45 | 366 | 0.094891 | COC(=O)C=CC(=O)OC.COC(=O)C=CC(=O)OC | 0.130825 | [
"COC(=O)C=CC(=O)OC.COC(=O)C=CC(=O)OC",
"C=C(C)C(=O)OCOC(=O)OCCOOC(=O)C(=C)C",
"C=CC(=O)O.C=CC(=O)OCCOC(=O)CCC(=O)O",
"C=CC(=O)OCCC(=O)O.C=CC(=O)OCCC(=O)O",
"C=CC(=O)OCCC(=O)OCCC(=O)OCCC(=O)O",
"CCOC(=O)C=CC(=O)O.COC(=O)C=CC(=O)OC",
"C=CC(=O)OCCC(=O)O.CCOC(=O)C=CC(=O)O",
"C=C(C)C(=O)OCCOC(=O)C(=O)OCCCO... | [
0.13082462549209595,
0.12942509353160858,
0.12450616806745529,
0.12252338230609894,
0.1205495297908783,
0.12031108140945435,
0.11769391596317291,
0.11473333835601807,
0.11329127848148346,
0.1131962314248085,
0.11182264238595963,
0.11013834178447723,
0.10976702719926834,
0.10759939253330231... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,975 | test | Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)cco1 | [M+H]+ | null | null | 289.09179 | 60 | null | null | 8 | 366 | 0.11442 | COC(=O)C=CC(=O)OC.COC(=O)C=CC(=O)OC | 0.131921 | [
"COC(=O)C=CC(=O)OC.COC(=O)C=CC(=O)OC",
"C=CC(=O)O.C=CC(=O)OCCOC(=O)CCC(=O)O",
"C=C(C)C(=O)OCOC(=O)OCCOOC(=O)C(=C)C",
"C=CC(=O)OCCC(=O)O.C=CC(=O)OCCC(=O)O",
"C=CC(=O)OCCC(=O)OCCC(=O)OCCC(=O)O",
"CCOC(=O)C=CC(=O)O.COC(=O)C=CC(=O)OC",
"C=CC(=O)OCCC(=O)O.CCOC(=O)C=CC(=O)O",
"Cc1c(O[C@@H]2O[C@H](CO)[C@@H](... | [
0.13192127645015717,
0.12418999522924423,
0.12385639548301697,
0.12219682335853577,
0.11764495819807053,
0.11721263825893402,
0.11572824418544769,
0.11442020535469055,
0.11153845489025116,
0.1110369861125946,
0.110870361328125,
0.11051765829324722,
0.11040401458740234,
0.11000580340623856,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,976 | test | Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)cco1 | [M+H]+ | null | null | 289.09179 | 15 | null | null | 45 | 366 | 0.094339 | COC(=O)C=CC(=O)OC.COC(=O)C=CC(=O)OC | 0.130496 | [
"COC(=O)C=CC(=O)OC.COC(=O)C=CC(=O)OC",
"C=C(C)C(=O)OCOC(=O)OCCOOC(=O)C(=C)C",
"C=CC(=O)O.C=CC(=O)OCCOC(=O)CCC(=O)O",
"C=CC(=O)OCCC(=O)O.C=CC(=O)OCCC(=O)O",
"CCOC(=O)C=CC(=O)O.COC(=O)C=CC(=O)OC",
"C=CC(=O)OCCC(=O)OCCC(=O)OCCC(=O)O",
"C=CC(=O)OCCC(=O)O.CCOC(=O)C=CC(=O)O",
"C=C(C)C(=O)OCCOC(=O)C(=O)OCCCO... | [
0.13049627840518951,
0.12856552004814148,
0.12347141653299332,
0.12175068259239197,
0.11990755796432495,
0.11978831887245178,
0.11705392599105835,
0.1140606477856636,
0.11280117183923721,
0.11257690191268921,
0.1110253632068634,
0.10995307564735413,
0.10889258980751038,
0.10655422508716583... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,977 | test | Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)cco1 | [M+H]+ | null | null | 289.09179 | 20 | null | null | 45 | 366 | 0.094564 | COC(=O)C=CC(=O)OC.COC(=O)C=CC(=O)OC | 0.13087 | [
"COC(=O)C=CC(=O)OC.COC(=O)C=CC(=O)OC",
"C=C(C)C(=O)OCOC(=O)OCCOOC(=O)C(=C)C",
"C=CC(=O)O.C=CC(=O)OCCOC(=O)CCC(=O)O",
"C=CC(=O)OCCC(=O)O.C=CC(=O)OCCC(=O)O",
"C=CC(=O)OCCC(=O)OCCC(=O)OCCC(=O)O",
"CCOC(=O)C=CC(=O)O.COC(=O)C=CC(=O)OC",
"C=CC(=O)OCCC(=O)O.CCOC(=O)C=CC(=O)O",
"C=C(C)C(=O)OCCOC(=O)C(=O)OCCCO... | [
0.13087023794651031,
0.12958146631717682,
0.12457039952278137,
0.12259678542613983,
0.12064487487077713,
0.12042391300201416,
0.11784002184867859,
0.11492366343736649,
0.11341410875320435,
0.11337883025407791,
0.11194375157356262,
0.11026334017515182,
0.1098666861653328,
0.1076345145702362... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,978 | test | Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)cco1 | [M+Na]+ | null | null | 311.07373 | 20 | null | null | 39 | 366 | 0.087553 | O.O.Oc1cc(O)cc(O)c1.Oc1cc(O)cc(O)c1 | 0.154312 | [
"O.O.Oc1cc(O)cc(O)c1.Oc1cc(O)cc(O)c1",
"OCC1OC(O)C(Oc2cc(O)cc(O)c2)C(O)C1O",
"OCC1OC(Oc2ccc(O)c(O)c2)C(O)C(O)C1O",
"CC(C)(C)OC(=O)C1OCC(C2OC(=O)C(O)=C2O)O1",
"OCC1OC(Oc2cc(O)cc(O)c2)C(O)C(O)C1O",
"CCOC1(C)OC2C(O1)C1OC2C(C(=O)O)C1C(=O)O",
"CC(=O)OC1C2COC(O2)C(OC(C)=O)C1OC(C)=O",
"O.O.O.O.O=C(O)c1cccc2c... | [
0.1543121337890625,
0.13421717286109924,
0.12256485968828201,
0.1206069365143776,
0.12058236449956894,
0.11969929188489914,
0.119313545525074,
0.11557862162590027,
0.11480971425771713,
0.11332914233207703,
0.11316230148077011,
0.11267406493425369,
0.11155115067958832,
0.1113010048866272,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,979 | test | Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)cco1 | [M+Na]+ | null | null | 311.07373 | 20 | null | null | 39 | 366 | 0.087375 | O.O.Oc1cc(O)cc(O)c1.Oc1cc(O)cc(O)c1 | 0.153979 | [
"O.O.Oc1cc(O)cc(O)c1.Oc1cc(O)cc(O)c1",
"OCC1OC(O)C(Oc2cc(O)cc(O)c2)C(O)C1O",
"OCC1OC(Oc2ccc(O)c(O)c2)C(O)C(O)C1O",
"CC(C)(C)OC(=O)C1OCC(C2OC(=O)C(O)=C2O)O1",
"OCC1OC(Oc2cc(O)cc(O)c2)C(O)C(O)C1O",
"CCOC1(C)OC2C(O1)C1OC2C(C(=O)O)C1C(=O)O",
"CC(=O)OC1C2COC(O2)C(OC(C)=O)C1OC(C)=O",
"O.O.O.O.O=C(O)c1cccc2c... | [
0.15397894382476807,
0.13380897045135498,
0.12218499928712845,
0.12035202980041504,
0.12018536776304245,
0.11917934566736221,
0.11888162046670914,
0.11534014344215393,
0.11434999108314514,
0.11295375227928162,
0.11277737468481064,
0.1122826486825943,
0.11123457551002502,
0.1109557747840881... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,980 | test | Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)cco1 | [M+Na]+ | null | null | 311.07373 | 60 | null | null | 6 | 366 | 0.119943 | CC(=O)OC1C(CO)OC2CC(=O)OC2C1OC(C)=O | 0.125218 | [
"CC(=O)OC1C(CO)OC2CC(=O)OC2C1OC(C)=O",
"COC(=O)C=CC(=O)OC.COC(=O)C=CC(=O)OC",
"O=C1OCC(COCC=CCOCC2COC(=O)O2)O1",
"COC(=O)C1OC(C(=O)OC)(C(=O)OC)C2COCC12",
"C=CC(=O)O.C=CC(=O)OCCOC(=O)CCC(=O)O",
"Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)cco1",
"C=CC(=O)OCCC(=O)O.C=CC(=O)OCCC(=O)O",
"CC=C(CC(... | [
0.12521794438362122,
0.1232280284166336,
0.12218425422906876,
0.12144322693347931,
0.12083489447832108,
0.11994294822216034,
0.11940155923366547,
0.11853376775979996,
0.11715743690729141,
0.11669158190488815,
0.11653410643339157,
0.11600904166698456,
0.11495418846607208,
0.1146746426820755... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,981 | test | Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)cco1 | [M+Na]+ | null | null | 311.07373 | 30 | null | null | 5 | 366 | 0.111064 | O.O.Oc1cc(O)cc(O)c1.Oc1cc(O)cc(O)c1 | 0.137115 | [
"O.O.Oc1cc(O)cc(O)c1.Oc1cc(O)cc(O)c1",
"CC(=O)OC1C(CO)OC2CC(=O)OC2C1OC(C)=O",
"OCC1OC(O)C(Oc2cc(O)cc(O)c2)C(O)C1O",
"CC(C)(C)OC(=O)C1OCC(C2OC(=O)C(O)=C2O)O1",
"Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)cco1",
"CC(=O)OC1C(C)OC2OCC(=O)OC2C1OC(C)=O",
"OCC1OC(Oc2ccc(O)c(O)c2)C(O)C(O)C1O",
"OCC1... | [
0.13711512088775635,
0.1199563592672348,
0.11886236071586609,
0.11136876791715622,
0.11106434464454651,
0.11075153201818466,
0.10870271176099777,
0.10695057362318039,
0.10603243112564087,
0.10574030131101608,
0.1034446507692337,
0.10293570905923843,
0.10145080089569092,
0.1010635644197464,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,982 | test | Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)cco1 | [M+Na]+ | null | null | 311.07373 | 20 | null | null | 39 | 366 | 0.081375 | O.O.Oc1cc(O)cc(O)c1.Oc1cc(O)cc(O)c1 | 0.150615 | [
"O.O.Oc1cc(O)cc(O)c1.Oc1cc(O)cc(O)c1",
"OCC1OC(O)C(Oc2cc(O)cc(O)c2)C(O)C1O",
"OCC1OC(Oc2ccc(O)c(O)c2)C(O)C(O)C1O",
"OCC1OC(Oc2cc(O)cc(O)c2)C(O)C(O)C1O",
"CC(C)(C)OC(=O)C1OCC(C2OC(=O)C(O)=C2O)O1",
"CCOC1(C)OC2C(O1)C1OC2C(C(=O)O)C1C(=O)O",
"CC(=O)OC1C2COC(O2)C(OC(C)=O)C1OC(C)=O",
"O.O.O.O.O=C(O)c1cccc2c... | [
0.15061518549919128,
0.12846606969833374,
0.11712263524532318,
0.115120530128479,
0.11496509611606598,
0.1137997955083847,
0.11360675096511841,
0.11291812360286713,
0.10917762666940689,
0.1076711118221283,
0.10708329826593399,
0.10688983649015427,
0.10671015083789825,
0.10511741787195206,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,983 | test | CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1 | [M-H]- | null | null | 321.10024 | 20 | null | null | 27 | 128 | 0.078765 | CCCCCN1C(NC(=O)C2=C1N=C(N2)C(F)(F)F)SC | 0.105197 | [
"CCCCCN1C(NC(=O)C2=C1N=C(N2)C(F)(F)F)SC",
"CC1=C(SC=N1)C(=O)NCC(C(F)(F)F)N2CCNCC2",
"CC(C)(C)C(=O)N1CCN(CC1)C2=NN=C(S2)C(F)(F)F",
"C1CC1N2C=NN(C2=S)CN3CCC(CC3)(C(F)(F)F)O",
"CNC(=O)CN1CCC(CC1)NC2=NC=C(S2)C(F)(F)F",
"CN(C)CC(=O)N1CCN(CC1)C2=NC=C(S2)C(F)(F)F",
"CC1=NC=C(S1)C(=O)NCC(C(F)(F)F)N2CCNCC2",
"... | [
0.10519661754369736,
0.10188444703817368,
0.09892512857913971,
0.09858328849077225,
0.0983661562204361,
0.09752817451953888,
0.09471794962882996,
0.09372366964817047,
0.09363669902086258,
0.09070564061403275,
0.08886412531137466,
0.08520267903804779,
0.08489008247852325,
0.0846683979034423... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,984 | test | CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1 | [M-H]- | null | null | 321.10024 | 20 | null | null | 10 | 128 | 0.09933 | CC1=C(SC=N1)C(=O)NCC(C(F)(F)F)N2CCNCC2 | 0.114395 | [
"CC1=C(SC=N1)C(=O)NCC(C(F)(F)F)N2CCNCC2",
"CC1=NC=C(S1)C(=O)NCC(C(F)(F)F)N2CCNCC2",
"CCCCCN1C(NC(=O)C2=C1N=C(N2)C(F)(F)F)SC",
"CC(C)(C)C(=O)N1CCN(CC1)C2=NN=C(S2)C(F)(F)F",
"CNC(=O)CN1CCC(CC1)NC2=NC=C(S2)C(F)(F)F",
"CC(C1=NC(=CS1)C(=O)N2CCN(CC2)CC(F)(F)F)N",
"CN(C)CC(=O)N1CCN(CC1)C2=NC=C(S2)C(F)(F)F",
... | [
0.11439536511898041,
0.10836480557918549,
0.10730583220720291,
0.10712707042694092,
0.10686014592647552,
0.10463812947273254,
0.10371173918247223,
0.10366541147232056,
0.10142464935779572,
0.0993301048874855,
0.0992678701877594,
0.09696163237094879,
0.09491825103759766,
0.09465663135051727... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,985 | test | CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1 | [M-H]- | null | null | 321.10024 | 60 | null | null | 15 | 128 | 0.060484 | CCCCCN1C(NC(=O)C2=C1N=C(N2)C(F)(F)F)SC | 0.104835 | [
"CCCCCN1C(NC(=O)C2=C1N=C(N2)C(F)(F)F)SC",
"CC(C)(C)C(=O)N1CCN(CC1)C2=NN=C(S2)C(F)(F)F",
"CC1=C(SC=N1)C(=O)NCC(C(F)(F)F)N2CCNCC2",
"CNC(=O)CN1CCC(CC1)NC2=NC=C(S2)C(F)(F)F",
"CCCCCN1C2C(=C(NC1=O)SC)NC(=N2)C(F)(F)F",
"CN(C)CC(=O)N1CCN(CC1)C2=NC=C(S2)C(F)(F)F",
"CCNC(=O)CN1CCN(CC1)C2=NC=C(S2)C(F)(F)F",
"C... | [
0.10483525693416595,
0.07967160642147064,
0.07861682027578354,
0.07569362968206406,
0.07419463992118835,
0.07296113669872284,
0.07261106371879578,
0.07248048484325409,
0.07170693576335907,
0.06975848972797394,
0.06352471560239792,
0.06267930567264557,
0.061003588140010834,
0.06074542179703... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,986 | test | CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1 | [M-H]- | null | null | 321.10024 | 30 | null | null | 29 | 128 | 0.073567 | C1COCCC1N2CCN(CC2)C3=NN=C(S3)C(F)(F)F | 0.094709 | [
"C1COCCC1N2CCN(CC2)C3=NN=C(S3)C(F)(F)F",
"CC(C1=NC(=CS1)C(=O)N2CCN(CC2)CC(F)(F)F)N",
"C1CC1N2C=NN(C2=S)CN3CCC(CC3)(C(F)(F)F)O",
"CNC(=O)CN1CCC(CC1)NC2=NC=C(S2)C(F)(F)F",
"CN(C)CC(=O)N1CCN(CC1)C2=NC=C(S2)C(F)(F)F",
"CN=C(NCC1CCCO1)NCC2=NC(=CS2)C(F)(F)F",
"CC1=C(SC=N1)C(=O)NCC(C(F)(F)F)N2CCNCC2",
"C1CN(... | [
0.09470922499895096,
0.09411954134702682,
0.09369059652090073,
0.08929712325334549,
0.0892731174826622,
0.08831529319286346,
0.08784052729606628,
0.08735917508602142,
0.08711778372526169,
0.08679015934467316,
0.08526261895895004,
0.08505982905626297,
0.08436121046543121,
0.0835315212607383... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,987 | test | CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1 | [M-H]- | null | null | 321.10024 | 20 | null | null | 3 | 128 | 0.111595 | CC(C1=NC(=CS1)C(=O)N2CCN(CC2)CC(F)(F)F)N | 0.113125 | [
"CC(C1=NC(=CS1)C(=O)N2CCN(CC2)CC(F)(F)F)N",
"CC1=C(SC=N1)C(=O)NCC(C(F)(F)F)N2CCNCC2",
"CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1",
"CC(CC(F)(F)F)NC(=O)C1=C(N=C(S1)N2CCCC2)N",
"C1CC2COC(CN2C1)C(C3=CN=C(S3)C(F)(F)F)NN",
"CC1=NC=C(S1)C(=O)NCC(C(F)(F)F)N2CCNCC2",
"CCCCCN1C2C(=C(NC1=O)SC)NC(=N2)C(F)(F)F",
"C1CO... | [
0.11312456429004669,
0.11193546652793884,
0.1115952581167221,
0.1105940192937851,
0.10895474255084991,
0.10760156065225601,
0.10603272169828415,
0.10578852146863937,
0.10535351932048798,
0.10520105808973312,
0.10501078516244888,
0.10492976009845734,
0.10475008934736252,
0.10469506680965424... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,988 | test | CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1 | [M+Cl]- | null | null | 357.07692 | 20 | null | null | 29 | 128 | 0.021221 | C1COCCN1CCN=C(NC#N)SCCC(=C(F)F)F | 0.112755 | [
"C1COCCN1CCN=C(NC#N)SCCC(=C(F)F)F",
"CC(C)C1=NC(=CC(=C1)C(=O)NCCSC(F)(F)F)NN",
"CN=C(NCC1=CC=CS1)NCC(=O)N(C)CC(F)(F)F",
"CN=C(NCC1=CSC=C1)NCC(=O)N(C)CC(F)(F)F",
"CCCC1=NC(=CC(=C1)C(=O)NCCSC(F)(F)F)NN",
"CN(CC(F)(F)F)C(=O)CN=C(N)NCCC1=CC=CS1",
"CN1C=C(C=N1)C2CNCC2C(=O)NCCSC(F)(F)F",
"CC(C)C1=NC=C(C(=N1... | [
0.11275489628314972,
0.1040765643119812,
0.10178014636039734,
0.09945245087146759,
0.09720738977193832,
0.09588909894227982,
0.09524579346179962,
0.08868306130170822,
0.0847788080573082,
0.08008144795894623,
0.07557997107505798,
0.060945216566324234,
0.06037802994251251,
0.0602392554283142... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,989 | test | CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1 | [M+Cl]- | null | null | 357.07692 | 15 | null | null | 4 | 128 | 0.006227 | CCC1=NSC(=N1)NCC2CCN(CC2)C(=O)C(F)(F)F | 0.008485 | [
"CCC1=NSC(=N1)NCC2CCN(CC2)C(=O)C(F)(F)F",
"CC(C)C1=NC(=CC(=C1)C(=O)NCCSC(F)(F)F)NN",
"CCCC1=NC(=CC(=C1)C(=O)NCCSC(F)(F)F)NN",
"CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1",
"CCSCC(C(=O)NC1=C(N=CC(=C1)C(F)(F)F)NC)N",
"CC(C)CC1=NN=C(S1)NC(=O)C2(CCNC2)C(F)(F)F",
"C1COCCN1CCN=C(NC#N)SCCC(=C(F)F)F",
"C1CN(CC1CNC(... | [
0.008484628982841969,
0.0078054917976260185,
0.006701112259179354,
0.0062265582382678986,
0.005629391875118017,
0.005117674358189106,
0.003607081016525626,
0.00339294970035553,
0.0032066083513200283,
0.0031739547848701477,
0.002926602028310299,
0.002661827951669693,
0.0013656886294484138,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,990 | test | CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1 | [M+FA]- | null | null | 367.10572 | 20 | null | null | 21 | 128 | 0.044025 | CCCCCN1C(NC(=O)C2=C1N=C(N2)C(F)(F)F)SC | 0.092653 | [
"CCCCCN1C(NC(=O)C2=C1N=C(N2)C(F)(F)F)SC",
"CC(C)(C)C(=O)N1CCN(CC1)C2=NN=C(S2)C(F)(F)F",
"CNC(=O)CN1CCC(CC1)NC2=NC=C(S2)C(F)(F)F",
"CN(C)CC(=O)N1CCN(CC1)C2=NC=C(S2)C(F)(F)F",
"CC(C(=O)NC1CCCC1)SC2=NN=C(N2C)C(F)(F)F",
"CCNC(=O)CN1CCN(CC1)C2=NC=C(S2)C(F)(F)F",
"CC1=C(SC=N1)C(=O)NCC(C(F)(F)F)N2CCNCC2",
"C... | [
0.09265284985303879,
0.07014567404985428,
0.06233901530504227,
0.05947636067867279,
0.059180401265621185,
0.05655626207590103,
0.05592171847820282,
0.053591448813676834,
0.052925966680049896,
0.05255367234349251,
0.05192805826663971,
0.05023757368326187,
0.04985051229596138,
0.049171730875... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,991 | test | CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1 | [M+FA]- | null | null | 367.10572 | 20 | null | null | 16 | 128 | 0.042741 | CCCCCN1C(NC(=O)C2=C1N=C(N2)C(F)(F)F)SC | 0.090102 | [
"CCCCCN1C(NC(=O)C2=C1N=C(N2)C(F)(F)F)SC",
"CC(C)(C)C(=O)N1CCN(CC1)C2=NN=C(S2)C(F)(F)F",
"CNC(=O)CN1CCC(CC1)NC2=NC=C(S2)C(F)(F)F",
"CN(C)CC(=O)N1CCN(CC1)C2=NC=C(S2)C(F)(F)F",
"CC(C(=O)NC1CCCC1)SC2=NN=C(N2C)C(F)(F)F",
"CCNC(=O)CN1CCN(CC1)C2=NC=C(S2)C(F)(F)F",
"CC1=C(SC=N1)C(=O)NCC(C(F)(F)F)N2CCNCC2",
"C... | [
0.09010206162929535,
0.06751102209091187,
0.05997437983751297,
0.05580642819404602,
0.05519067496061325,
0.05444744601845741,
0.05302102491259575,
0.04973692446947098,
0.04900522902607918,
0.04721783101558685,
0.04688740521669388,
0.045588329434394836,
0.04538855701684952,
0.04498227685689... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,992 | test | CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1 | [M+FA]- | null | null | 367.10572 | 60 | null | null | 16 | 128 | 0.042162 | CCCCCN1C(NC(=O)C2=C1N=C(N2)C(F)(F)F)SC | 0.088798 | [
"CCCCCN1C(NC(=O)C2=C1N=C(N2)C(F)(F)F)SC",
"CC(C)(C)C(=O)N1CCN(CC1)C2=NN=C(S2)C(F)(F)F",
"CNC(=O)CN1CCC(CC1)NC2=NC=C(S2)C(F)(F)F",
"CN(C)CC(=O)N1CCN(CC1)C2=NC=C(S2)C(F)(F)F",
"CCNC(=O)CN1CCN(CC1)C2=NC=C(S2)C(F)(F)F",
"CC(C(=O)NC1CCCC1)SC2=NN=C(N2C)C(F)(F)F",
"CC1=C(SC=N1)C(=O)NCC(C(F)(F)F)N2CCNCC2",
"C... | [
0.08879780024290085,
0.06574740260839462,
0.05872863531112671,
0.05430949851870537,
0.053720444440841675,
0.052354298532009125,
0.052143581211566925,
0.04800523445010185,
0.046552352607250214,
0.04481947422027588,
0.04439588636159897,
0.04337631165981293,
0.04329787939786911,
0.04269232973... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,993 | test | CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1 | [M+FA]- | null | null | 367.10572 | 15 | null | null | 16 | 128 | 0.041124 | CCCCCN1C(NC(=O)C2=C1N=C(N2)C(F)(F)F)SC | 0.088188 | [
"CCCCCN1C(NC(=O)C2=C1N=C(N2)C(F)(F)F)SC",
"CC(C)(C)C(=O)N1CCN(CC1)C2=NN=C(S2)C(F)(F)F",
"CNC(=O)CN1CCC(CC1)NC2=NC=C(S2)C(F)(F)F",
"CN(C)CC(=O)N1CCN(CC1)C2=NC=C(S2)C(F)(F)F",
"CCNC(=O)CN1CCN(CC1)C2=NC=C(S2)C(F)(F)F",
"CC(C(=O)NC1CCCC1)SC2=NN=C(N2C)C(F)(F)F",
"CC1=C(SC=N1)C(=O)NCC(C(F)(F)F)N2CCNCC2",
"C... | [
0.0881878063082695,
0.06550081074237823,
0.05809365212917328,
0.05313652753829956,
0.052616871893405914,
0.052301354706287384,
0.050753138959407806,
0.04743847995996475,
0.04615507274866104,
0.04359276592731476,
0.043123405426740646,
0.04273294284939766,
0.04262214154005051,
0.042460024356... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,994 | test | CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1 | [M+FA]- | null | null | 367.10572 | 20 | null | null | 16 | 128 | 0.041345 | CCCCCN1C(NC(=O)C2=C1N=C(N2)C(F)(F)F)SC | 0.088345 | [
"CCCCCN1C(NC(=O)C2=C1N=C(N2)C(F)(F)F)SC",
"CC(C)(C)C(=O)N1CCN(CC1)C2=NN=C(S2)C(F)(F)F",
"CNC(=O)CN1CCC(CC1)NC2=NC=C(S2)C(F)(F)F",
"CN(C)CC(=O)N1CCN(CC1)C2=NC=C(S2)C(F)(F)F",
"CCNC(=O)CN1CCN(CC1)C2=NC=C(S2)C(F)(F)F",
"CC(C(=O)NC1CCCC1)SC2=NN=C(N2C)C(F)(F)F",
"CC1=C(SC=N1)C(=O)NCC(C(F)(F)F)N2CCNCC2",
"C... | [
0.08834495395421982,
0.06582265347242355,
0.05827157199382782,
0.05345232039690018,
0.05285954102873802,
0.05252956226468086,
0.05080900713801384,
0.04750234633684158,
0.04646466672420502,
0.04372355341911316,
0.04343891143798828,
0.0428430549800396,
0.04279260337352753,
0.0426916033029556... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,995 | test | CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1 | [M+FA]- | null | null | 367.10572 | 60 | null | null | 16 | 128 | 0.04187 | CCCCCN1C(NC(=O)C2=C1N=C(N2)C(F)(F)F)SC | 0.08869 | [
"CCCCCN1C(NC(=O)C2=C1N=C(N2)C(F)(F)F)SC",
"CC(C)(C)C(=O)N1CCN(CC1)C2=NN=C(S2)C(F)(F)F",
"CNC(=O)CN1CCC(CC1)NC2=NC=C(S2)C(F)(F)F",
"CN(C)CC(=O)N1CCN(CC1)C2=NC=C(S2)C(F)(F)F",
"CCNC(=O)CN1CCN(CC1)C2=NC=C(S2)C(F)(F)F",
"CC(C(=O)NC1CCCC1)SC2=NN=C(N2C)C(F)(F)F",
"CC1=C(SC=N1)C(=O)NCC(C(F)(F)F)N2CCNCC2",
"C... | [
0.08869027346372604,
0.06572379916906357,
0.058576133102178574,
0.054320238530635834,
0.05353398621082306,
0.05246850103139877,
0.05182940512895584,
0.047777775675058365,
0.046698275953531265,
0.045172348618507385,
0.044077955186367035,
0.043581247329711914,
0.043125882744789124,
0.0428235... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,996 | test | CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1 | [M+FA]- | null | null | 367.10572 | 15 | null | null | 16 | 128 | 0.040831 | CCCCCN1C(NC(=O)C2=C1N=C(N2)C(F)(F)F)SC | 0.088072 | [
"CCCCCN1C(NC(=O)C2=C1N=C(N2)C(F)(F)F)SC",
"CC(C)(C)C(=O)N1CCN(CC1)C2=NN=C(S2)C(F)(F)F",
"CNC(=O)CN1CCC(CC1)NC2=NC=C(S2)C(F)(F)F",
"CN(C)CC(=O)N1CCN(CC1)C2=NC=C(S2)C(F)(F)F",
"CCNC(=O)CN1CCN(CC1)C2=NC=C(S2)C(F)(F)F",
"CC(C(=O)NC1CCCC1)SC2=NN=C(N2C)C(F)(F)F",
"CC1=C(SC=N1)C(=O)NCC(C(F)(F)F)N2CCNCC2",
"C... | [
0.08807195723056793,
0.06543023884296417,
0.05791836231946945,
0.05314089357852936,
0.05242026224732399,
0.0523935966193676,
0.050465524196624756,
0.047216545790433884,
0.04628821462392807,
0.04378510266542435,
0.04351872578263283,
0.042724523693323135,
0.04257940873503685,
0.0424502789974... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,997 | test | CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1 | [M+FA]- | null | null | 367.10572 | 20 | null | null | 16 | 128 | 0.041023 | CCCCCN1C(NC(=O)C2=C1N=C(N2)C(F)(F)F)SC | 0.08824 | [
"CCCCCN1C(NC(=O)C2=C1N=C(N2)C(F)(F)F)SC",
"CC(C)(C)C(=O)N1CCN(CC1)C2=NN=C(S2)C(F)(F)F",
"CNC(=O)CN1CCC(CC1)NC2=NC=C(S2)C(F)(F)F",
"CN(C)CC(=O)N1CCN(CC1)C2=NC=C(S2)C(F)(F)F",
"CCNC(=O)CN1CCN(CC1)C2=NC=C(S2)C(F)(F)F",
"CC(C(=O)NC1CCCC1)SC2=NN=C(N2C)C(F)(F)F",
"CC1=C(SC=N1)C(=O)NCC(C(F)(F)F)N2CCNCC2",
"C... | [
0.08823999017477036,
0.06568648666143417,
0.05805891007184982,
0.05341750383377075,
0.052620649337768555,
0.05260545015335083,
0.05054305121302605,
0.0472915880382061,
0.0465824268758297,
0.04393238201737404,
0.04386106878519058,
0.042885422706604004,
0.04280427470803261,
0.042577873915433... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,998 | test | CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1 | [M+H]+ | null | null | 323.11479 | 20 | null | null | 41 | 128 | 0.056896 | C1CC1N2C=NN(C2=S)CN3CCC(CC3)(C(F)(F)F)O | 0.101327 | [
"C1CC1N2C=NN(C2=S)CN3CCC(CC3)(C(F)(F)F)O",
"C1CC2COC(CN2C1)C(C3=CN=C(S3)C(F)(F)F)NN",
"CCCCCN1C(NC(=O)C2=C1N=C(N2)C(F)(F)F)SC",
"C1COCCC1N2CCN(CC2)C3=NN=C(S3)C(F)(F)F",
"CC(C)(C)C(=O)N1CCN(CC1)C2=NN=C(S2)C(F)(F)F",
"CN(C)CC(=O)N1CCN(CC1)C2=NC=C(S2)C(F)(F)F",
"CNC(=O)C1=C(C=C(S1)N2CCN(CC2)CC(F)(F)F)N",
... | [
0.10132712125778198,
0.09276577085256577,
0.0920068770647049,
0.08994953334331512,
0.08456622064113617,
0.08451725542545319,
0.08399797976016998,
0.08101785182952881,
0.07894919067621231,
0.07772866636514664,
0.07709130644798279,
0.07655757665634155,
0.07648779451847076,
0.0758335664868354... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,999 | test | CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1 | [M+H]+ | null | null | 323.11479 | 20 | null | null | 37 | 128 | 0.054287 | C1CC1N2C=NN(C2=S)CN3CCC(CC3)(C(F)(F)F)O | 0.095994 | [
"C1CC1N2C=NN(C2=S)CN3CCC(CC3)(C(F)(F)F)O",
"C1CC2COC(CN2C1)C(C3=CN=C(S3)C(F)(F)F)NN",
"C1COCCC1N2CCN(CC2)C3=NN=C(S3)C(F)(F)F",
"CCCCCN1C(NC(=O)C2=C1N=C(N2)C(F)(F)F)SC",
"CC(C)(C)C(=O)N1CCN(CC1)C2=NN=C(S2)C(F)(F)F",
"CN(C)CC(=O)N1CCN(CC1)C2=NC=C(S2)C(F)(F)F",
"CNC(=O)CN1CCC(CC1)NC2=NC=C(S2)C(F)(F)F",
"... | [
0.0959935337305069,
0.0908593162894249,
0.08706162124872208,
0.08680538833141327,
0.08345288038253784,
0.08134253323078156,
0.07886103540658951,
0.07817061990499496,
0.0750722885131836,
0.07364773750305176,
0.07338497787714005,
0.07267133891582489,
0.07189778983592987,
0.07176528871059418,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,000 | test | CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1 | [M+H]+ | null | null | 323.11479 | 30 | null | null | 26 | 128 | 0.043273 | CCCCCN1C(NC(=O)C2=C1N=C(N2)C(F)(F)F)SC | 0.074835 | [
"CCCCCN1C(NC(=O)C2=C1N=C(N2)C(F)(F)F)SC",
"CC(C)(C)C(=O)N1CCN(CC1)C2=NN=C(S2)C(F)(F)F",
"CNC(=O)CN1CCC(CC1)NC2=NC=C(S2)C(F)(F)F",
"CN(C)CC(=O)N1CCN(CC1)C2=NC=C(S2)C(F)(F)F",
"C1CC1N2C=NN(C2=S)CN3CCC(CC3)(C(F)(F)F)O",
"CCNC(=O)CN1CCN(CC1)C2=NC=C(S2)C(F)(F)F",
"C1COCCC1N2CCN(CC2)C3=NN=C(S3)C(F)(F)F",
"C... | [
0.0748348981142044,
0.07449382543563843,
0.06918609142303467,
0.06898496299982071,
0.06861332803964615,
0.06406298279762268,
0.06127987056970596,
0.05734296143054962,
0.055438365787267685,
0.05493709072470665,
0.05036642402410507,
0.05009561404585838,
0.04969613999128342,
0.048909589648246... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,001 | test | CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1 | [M+H]+ | null | null | 323.11479 | 60 | null | null | 33 | 128 | 0.050952 | CCCCCN1C(NC(=O)C2=C1N=C(N2)C(F)(F)F)SC | 0.093701 | [
"CCCCCN1C(NC(=O)C2=C1N=C(N2)C(F)(F)F)SC",
"C1CC1N2C=NN(C2=S)CN3CCC(CC3)(C(F)(F)F)O",
"CC1=C(SC=N1)C(=O)NCC(C(F)(F)F)N2CCNCC2",
"CN(C)CC(=O)N1CCN(CC1)C2=NC=C(S2)C(F)(F)F",
"CNC(=O)CN1CCC(CC1)NC2=NC=C(S2)C(F)(F)F",
"CC(C)(C)C(=O)N1CCN(CC1)C2=NN=C(S2)C(F)(F)F",
"CCNC(=O)CN1CCN(CC1)C2=NC=C(S2)C(F)(F)F",
"... | [
0.09370128810405731,
0.07845185697078705,
0.0782238319516182,
0.07737039029598236,
0.07704269886016846,
0.07636704295873642,
0.07211756706237793,
0.07057201862335205,
0.06889253109693527,
0.06839120388031006,
0.06572403013706207,
0.06379511207342148,
0.06309188902378082,
0.0629691407084465... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,002 | test | CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1 | [M+H]+ | null | null | 323.11479 | 15 | null | null | 17 | 128 | 0.075327 | C1CC2COC(CN2C1)C(C3=CN=C(S3)C(F)(F)F)NN | 0.103161 | [
"C1CC2COC(CN2C1)C(C3=CN=C(S3)C(F)(F)F)NN",
"CC(C)(C)C(=O)N1CCN(CC1)C2=NN=C(S2)C(F)(F)F",
"C1COCCC1N2CCN(CC2)C3=NN=C(S3)C(F)(F)F",
"C1CN(CC1CN2CCOCC2)C3=NN=C(S3)C(F)(F)F",
"C1CC1N2C=NN(C2=S)CN3CCC(CC3)(C(F)(F)F)O",
"CC1CN(CC1N2CCOCC2)C3=NN=C(S3)C(F)(F)F",
"CC(CC(F)(F)F)NC(=O)C1=C(N=C(S1)N2CCCC2)N",
"CN... | [
0.10316114127635956,
0.0931360274553299,
0.09214972704648972,
0.0883723571896553,
0.08766627311706543,
0.08684264123439789,
0.0837683379650116,
0.08318574726581573,
0.08210273832082748,
0.08136702328920364,
0.07995910942554474,
0.0785142034292221,
0.07709763199090958,
0.07681740075349808,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,003 | test | CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1 | [M+H]+ | null | null | 323.11479 | 20 | null | null | 13 | 128 | 0.059245 | CC(C)(C)C(=O)N1CCN(CC1)C2=NN=C(S2)C(F)(F)F | 0.086042 | [
"CC(C)(C)C(=O)N1CCN(CC1)C2=NN=C(S2)C(F)(F)F",
"CNC(=O)CN1CCC(CC1)NC2=NC=C(S2)C(F)(F)F",
"CCCCCN1C(NC(=O)C2=C1N=C(N2)C(F)(F)F)SC",
"CN(C)CC(=O)N1CCN(CC1)C2=NC=C(S2)C(F)(F)F",
"CCNC(=O)CN1CCN(CC1)C2=NC=C(S2)C(F)(F)F",
"C1CC1N2C=NN(C2=S)CN3CCC(CC3)(C(F)(F)F)O",
"C1COCCC1N2CCN(CC2)C3=NN=C(S3)C(F)(F)F",
"C... | [
0.08604202419519424,
0.07785680890083313,
0.07528463751077652,
0.07448453456163406,
0.07264614850282669,
0.06935513019561768,
0.06909767538309097,
0.06474684923887253,
0.06336767226457596,
0.061728574335575104,
0.059493161737918854,
0.05934316664934158,
0.059244778007268906,
0.056905757635... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,004 | test | CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1 | [M+H]+ | null | null | 323.11479 | 60 | null | null | 33 | 128 | 0.050572 | CCCCCN1C(NC(=O)C2=C1N=C(N2)C(F)(F)F)SC | 0.092867 | [
"CCCCCN1C(NC(=O)C2=C1N=C(N2)C(F)(F)F)SC",
"C1CC1N2C=NN(C2=S)CN3CCC(CC3)(C(F)(F)F)O",
"CC1=C(SC=N1)C(=O)NCC(C(F)(F)F)N2CCNCC2",
"CN(C)CC(=O)N1CCN(CC1)C2=NC=C(S2)C(F)(F)F",
"CNC(=O)CN1CCC(CC1)NC2=NC=C(S2)C(F)(F)F",
"CC(C)(C)C(=O)N1CCN(CC1)C2=NN=C(S2)C(F)(F)F",
"CCNC(=O)CN1CCN(CC1)C2=NC=C(S2)C(F)(F)F",
"... | [
0.09286722540855408,
0.07826406508684158,
0.07771128416061401,
0.07715794444084167,
0.07684598863124847,
0.07617203891277313,
0.07192009687423706,
0.07008060812950134,
0.06834203004837036,
0.06772179156541824,
0.06562096625566483,
0.06298577040433884,
0.062781423330307,
0.06232272088527679... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,005 | test | CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1 | [M+H]+ | null | null | 323.11479 | 20 | null | null | 12 | 128 | 0.059402 | CC(C)(C)C(=O)N1CCN(CC1)C2=NN=C(S2)C(F)(F)F | 0.086389 | [
"CC(C)(C)C(=O)N1CCN(CC1)C2=NN=C(S2)C(F)(F)F",
"CNC(=O)CN1CCC(CC1)NC2=NC=C(S2)C(F)(F)F",
"CN(C)CC(=O)N1CCN(CC1)C2=NC=C(S2)C(F)(F)F",
"CCCCCN1C(NC(=O)C2=C1N=C(N2)C(F)(F)F)SC",
"CCNC(=O)CN1CCN(CC1)C2=NC=C(S2)C(F)(F)F",
"C1COCCC1N2CCN(CC2)C3=NN=C(S3)C(F)(F)F",
"C1CC1N2C=NN(C2=S)CN3CCC(CC3)(C(F)(F)F)O",
"C... | [
0.0863892063498497,
0.07783190906047821,
0.07449352741241455,
0.072806715965271,
0.07268604636192322,
0.07013490796089172,
0.0696466863155365,
0.06492210179567337,
0.062235355377197266,
0.06184464320540428,
0.06065690517425537,
0.05940208584070206,
0.05932006239891052,
0.05766281485557556,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,006 | test | COc1cnc(NC(=O)NCC2CC=CCC2)s1 | [M-H]- | null | null | 266.09687 | 20 | null | null | 4,411 | 6,570 | 0.054481 | CCCCOCCN1C2=C(C(=O)NC1=S)NC=C2 | 0.137376 | [
"CCCCOCCN1C2=C(C(=O)NC1=S)NC=C2",
"C1=CC(=C2C=CNC2=C1)CNCCCS(=O)(=O)N",
"C1=CC=C2C(=C1)C(=CN2)CNCCCS(=O)(=O)N",
"CS(=O)(=O)CCCNCC1=CNC2=C1C=CC=N2",
"CC1=C(SC2=C1C(=O)NC(=N2)CNCCOC)C",
"CC1=C(SC2=C1C(=O)NC(=N2)CNCCCO)C",
"CS(=O)(=O)CCCNCC1=CN2C=CC=CC2=N1",
"CS(=O)(=O)CCCNCC1=C2C=CC=CN2N=C1",
"C1=CC=C... | [
0.13737621903419495,
0.13335305452346802,
0.13310344517230988,
0.13243089616298676,
0.13066545128822327,
0.13036543130874634,
0.12942340970039368,
0.12839707732200623,
0.1280021369457245,
0.12771295011043549,
0.12620314955711365,
0.12601467967033386,
0.1256209760904312,
0.12555137276649475... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,007 | test | COc1cnc(NC(=O)NCC2CC=CCC2)s1 | [M-H]- | null | null | 266.09687 | 20 | null | null | 5,399 | 6,570 | 0.03278 | CC1=C(SC=[N+]1CC2=C[NH+]=C(NC2=O)C)CCO | 0.11899 | [
"CC1=C(SC=[N+]1CC2=C[NH+]=C(NC2=O)C)CCO",
"C1=CC(=C2C=CNC2=C1)CNCCCS(=O)(=O)N",
"C1=CC=C2C(=C1)C(=CN2)CNCCCS(=O)(=O)N",
"C1COCCN1CC(C(=O)N)SC2=CC=CC=N2",
"CCCNC(=O)C1CN2C(=O)C(=CN=C2SC1)C",
"CS(=O)(=O)CCCNCC1=CNC2=C1C=CC=N2",
"C1CCN(CC1)C(=O)CCN2C=CC(=O)NC2=S",
"CCCSCC1=NC2=C(CNCC2)C(=N1)C(=O)O",
"C... | [
0.11899015307426453,
0.1184905469417572,
0.1183786615729332,
0.11635956168174744,
0.11493965983390808,
0.11476010829210281,
0.11302492022514343,
0.11283944547176361,
0.11267875880002975,
0.11197704821825027,
0.11167766153812408,
0.11146306246519089,
0.11120488494634628,
0.11113958805799484... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,008 | test | COc1cnc(NC(=O)NCC2CC=CCC2)s1 | [M-H]- | null | null | 266.09687 | 60 | null | null | 4,224 | 6,570 | 0.039556 | C1=CC(=CC=C1C#N)S(=O)(=O)CCNCCCN | 0.12819 | [
"C1=CC(=CC=C1C#N)S(=O)(=O)CCNCCCN",
"CCCCOCCN1C2=C(C(=O)NC1=S)NC=C2",
"C1=CC(=CC(=C1)S(=O)(=O)CCNCCCN)C#N",
"C1=CC(=C2C=CNC2=C1)CNCCCS(=O)(=O)N",
"CS(=O)(=O)CCCNCC1=CNC2=C1C=CC=N2",
"C1=CC=C2C(=C1)C(=CN2)CNCCCS(=O)(=O)N",
"C1=CC=C2C(=C1)C(=NCCCCCN)NS2(=O)=O",
"CC1=C(OC(=C1C#N)NC(=O)CSCCCN)C",
"CN1C(... | [
0.128190279006958,
0.1258372664451599,
0.1248880922794342,
0.11690934002399445,
0.11670859158039093,
0.11557000875473022,
0.1149916797876358,
0.11418293416500092,
0.11408059298992157,
0.1135055422782898,
0.11337205767631531,
0.11319178342819214,
0.11286531388759613,
0.1120968610048294,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,009 | test | COc1cnc(NC(=O)NCC2CC=CCC2)s1 | [M-H]- | null | null | 266.09687 | 15 | null | null | 4,398 | 6,570 | 0.035367 | C1CCN(CC1)C(=O)CCN2C=CC(=O)NC2=S | 0.110664 | [
"C1CCN(CC1)C(=O)CCN2C=CC(=O)NC2=S",
"CC(C(=O)N1CCCCC1)N2C=CC(=O)NC2=S",
"CCCNC(=O)C1CN2C(=O)C(=CN=C2SC1)C",
"CC1=C(SC=[N+]1CC2=C[NH+]=C(NC2=O)C)CCO",
"CCCSCC1=NC2=C(CNCC2)C(=N1)C(=O)O",
"C1=CC(=C2C=CNC2=C1)CNCCCS(=O)(=O)N",
"C1=CC=C2C(=C1)C(=CN2)CNCCCS(=O)(=O)N",
"CN1C(=CN=C1SC2CCN(C2=O)C3CC3)CO",
"... | [
0.1106639951467514,
0.10943159461021423,
0.10751298069953918,
0.10297664999961853,
0.10232198983430862,
0.10145524889230728,
0.10105384886264801,
0.10085655003786087,
0.09986474364995956,
0.09882573783397675,
0.09808142483234406,
0.0979205071926117,
0.09683780372142792,
0.09668021649122238... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,010 | test | COc1cnc(NC(=O)NCC2CC=CCC2)s1 | [M-H]- | null | null | 266.09687 | 20 | null | null | 3,462 | 6,570 | 0.054219 | CCCNC(=O)C1CN2C(=O)C(=CN=C2SC1)C | 0.118633 | [
"CCCNC(=O)C1CN2C(=O)C(=CN=C2SC1)C",
"C1CCN(CC1)C(=O)CCN2C=CC(=O)NC2=S",
"C1=CC(=C2C=CNC2=C1)CNCCCS(=O)(=O)N",
"C1=CC=C2C(=C1)C(=CN2)CNCCCS(=O)(=O)N",
"CC(C(=O)N1CCCCC1)N2C=CC(=O)NC2=S",
"CC1=CC(=C(S1)C)C2C(=O)NC(=NCCOC)N2",
"CS(=O)(=O)CCCNCC1=CNC2=C1C=CC=N2",
"CCCCOCCN1C2=C(C(=O)NC1=S)NC=C2",
"C1=CC... | [
0.1186332255601883,
0.11847133189439774,
0.11801283806562424,
0.11578268557786942,
0.11486312747001648,
0.11462315171957016,
0.11432045698165894,
0.11365379393100739,
0.11356495320796967,
0.11337000876665115,
0.11320685595273972,
0.11237383633852005,
0.11112572252750397,
0.1104759797453880... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,011 | test | Cc1cnc(C(C)NC(=O)[C@H]2CCCC(=O)N2)s1 | [M-H]- | null | null | 266.09687 | 20 | null | null | 1,311 | 6,574 | 0.089391 | CC1=CC(=O)NC(=N1)SCC(=O)N2CCCCC2 | 0.134893 | [
"CC1=CC(=O)NC(=N1)SCC(=O)N2CCCCC2",
"CCOC(=O)C1=C(SC2=C1CCCCC2)N=NN",
"COC1(CCCCC1)C2=NOC(=N2)CSCC#N",
"CC1=NC(=CS1)CC(=O)NCCN2CCCC2=O",
"CC1=C(C(=O)NC(=N1)C)CC(=O)N2CCSCC2",
"CC1=CC(=O)NC(=N1)SCC(=O)NC2CCCC2",
"CC1=CC(=O)N(C(=N1)SC)CC(=O)N2CCCC2",
"CN1C(=O)C(C(=O)NC1=S)C=NC2CCCCC2",
"CC(=O)N1CCC(CC... | [
0.1348930448293686,
0.13347336649894714,
0.13254781067371368,
0.1311292201280594,
0.13111799955368042,
0.13094748556613922,
0.12963619828224182,
0.12896302342414856,
0.1277182698249817,
0.12755468487739563,
0.12664467096328735,
0.12640982866287231,
0.12635856866836548,
0.12565648555755615,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,012 | test | Cc1cnc(C(C)NC(=O)[C@H]2CCCC(=O)N2)s1 | [M-H]- | null | null | 266.09687 | 20 | null | null | 955 | 6,574 | 0.089349 | COC1(CCCCC1)C2=NOC(=N2)CSCC#N | 0.134097 | [
"COC1(CCCCC1)C2=NOC(=N2)CSCC#N",
"CC1=CC(=O)NC(=N1)SCC(=O)N2CCCCC2",
"CCOC(=O)C1=C(SC2=C1CCCCC2)N=NN",
"CC1=CC(=O)NC(=N1)SCC(=O)NC2CCCC2",
"CCOC1(CCCC1)C2=NOC(=N2)CSCC#N",
"CC1=C(C(=O)NC(=N1)C)CC(=O)N2CCSCC2",
"CC1=NC(=CS1)CC(=O)NCCN2CCCC2=O",
"CC(C)(CCN1C(=O)C2(CCSC2)NC1=O)C#N",
"CNC(=O)C1=NC(=CS1)... | [
0.13409724831581116,
0.13347113132476807,
0.13300657272338867,
0.13017651438713074,
0.12777379155158997,
0.12726253271102905,
0.12710940837860107,
0.12628236413002014,
0.12559036910533905,
0.1253720223903656,
0.1252320408821106,
0.12519031763076782,
0.12511232495307922,
0.12472912669181824... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,013 | test | Cc1cnc(C(C)NC(=O)[C@H]2CCCC(=O)N2)s1 | [M-H]- | null | null | 266.09687 | 60 | null | null | 2,032 | 6,574 | 0.04905 | CCOC(=O)C1=C(SC2=C1CCCCC2)N=NN | 0.109631 | [
"CCOC(=O)C1=C(SC2=C1CCCCC2)N=NN",
"CCN1C(=O)C(C(=O)NC1=S)C=NC2CCCC2",
"C1=CC(=CC=C1C#N)S(=O)(=O)CCNCCCN",
"C1=CC(=CC(=C1)S(=O)(=O)CCNCCCN)C#N",
"C1CCC(CC1)CN=CC2C(=O)NC(=S)NC2=O",
"CN1C(=O)C(C(=O)NC1=S)C=NC2CCCCC2",
"C1COCCN1C(=CC#N)C(=S)N2CCOCC2",
"CC(=O)N1CCC(CC1)C2=CC(=O)NC(=N2)SC",
"CCCCN1C(=O)C... | [
0.10963104665279388,
0.10822303593158722,
0.10652945935726166,
0.10544091463088989,
0.10215137153863907,
0.10206267237663269,
0.10032504796981812,
0.09972886741161346,
0.099428690969944,
0.09771857410669327,
0.0974574089050293,
0.0971745029091835,
0.09696317464113235,
0.0959688276052475,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,014 | test | Cc1cnc(C(C)NC(=O)[C@H]2CCCC(=O)N2)s1 | [M-H]- | null | null | 266.09687 | 30 | null | null | 2,128 | 6,574 | 0.086836 | C1=CC(=CC(=C1)S(=O)(=O)CCNCCCN)C#N | 0.144867 | [
"C1=CC(=CC(=C1)S(=O)(=O)CCNCCCN)C#N",
"CN1C(=CC(=O)N(C1=O)C)CNCCSCC#C",
"CCOC(=O)C1=C(SC2=C1CCCCC2)N=NN",
"COC1(CCCCC1)C2=NOC(=N2)CSCC#N",
"COCCOCCCNC1=C2C=CSC2=NC=N1",
"CC1=CC(=O)NC(=N1)SCC(=O)N2CCCCC2",
"CCOC1(CCCC1)C2=NOC(=N2)CSCC#N",
"CC1=NC(=CS1)CC(=O)NCCN2CCCC2=O",
"C1=CC=C(C=C1)C(=O)NNC(=O)CS... | [
0.14486660063266754,
0.14482803642749786,
0.1446966528892517,
0.1429501324892044,
0.14125406742095947,
0.13740572333335876,
0.13647285103797913,
0.13590331375598907,
0.13492804765701294,
0.13466860353946686,
0.13466452062129974,
0.1344972550868988,
0.13344720005989075,
0.13332095742225647,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,015 | test | Cc1cnc(C(C)NC(=O)[C@H]2CCCC(=O)N2)s1 | [M-H]- | null | null | 266.09687 | 20 | null | null | 886 | 6,574 | 0.083628 | COC1(CCCCC1)C2=NOC(=N2)CSCC#N | 0.129677 | [
"COC1(CCCCC1)C2=NOC(=N2)CSCC#N",
"CC1=CC(=O)NC(=N1)SCC(=O)N2CCCCC2",
"CC1=CC(=O)NC(=N1)SCC(=O)NC2CCCC2",
"CCOC1(CCCC1)C2=NOC(=N2)CSCC#N",
"CC1=NC(=CS1)CC(=O)NCCN2CCCC2=O",
"CNC(=O)C1=NC(=CS1)C(=O)NC2CCCCC2",
"CCC1=CC(=O)NC(=N1)SCC(=O)N2CCCC2",
"CCOC(=O)C1=CSC(=N1)NN=C2CCCC2C",
"CC(=O)NC1=NC(=CS1)CC(... | [
0.129677414894104,
0.12777721881866455,
0.12412761896848679,
0.12326665222644806,
0.12047860026359558,
0.12004749476909637,
0.11929363012313843,
0.11915504187345505,
0.1190120279788971,
0.11837314069271088,
0.11797294020652771,
0.11745738983154297,
0.11685051023960114,
0.11684250831604004,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,016 | test | Cc1cnc(C(C)NC(=O)[C@H]2CCCC(=O)N2)s1 | [M+H]+ | null | null | 268.11142 | 20 | null | null | 2,698 | 6,574 | 0.037345 | CC1=C(SC=[N+]1CC2=C[NH+]=C(NC2=O)C)CCO | 0.101367 | [
"CC1=C(SC=[N+]1CC2=C[NH+]=C(NC2=O)C)CCO",
"C1=CC(=C2C=CNC2=C1)CNCCCS(=O)(=O)N",
"CC.CN1C2=C(C=CC=C2O)N(C1=O)C(=N)SC",
"CCN1C(=O)C(C(=O)NC1=S)C=NC2CCCC2",
"C1=CC=C2C(=C1)C(=CN2)CNCCCS(=O)(=O)N",
"C1=CC=C2C(=C1)C(=NCCCCCN)NS2(=O)=O",
"C1CCC(CC1)CN=CC2C(=O)NC(=S)NC2=O",
"C1COCCN1CC(C(=O)N)SC2=CC=CC=N2",
... | [
0.10136736929416656,
0.09870141744613647,
0.09759890288114548,
0.09651816636323929,
0.09585514664649963,
0.0943230539560318,
0.09417521208524704,
0.09358185529708862,
0.09283842146396637,
0.09220387786626816,
0.09031856060028076,
0.0902850478887558,
0.09019407629966736,
0.09002788364887238... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,017 | test | Cc1cnc(C(C)NC(=O)[C@H]2CCCC(=O)N2)s1 | [M+H]+ | null | null | 268.11142 | 20 | null | null | 763 | 6,574 | 0.092942 | C1=CC=C2C(=C1)C(=NCCCCCN)NS2(=O)=O | 0.135315 | [
"C1=CC=C2C(=C1)C(=NCCCCCN)NS2(=O)=O",
"C1=CC(=C2C=CNC2=C1)CNCCCS(=O)(=O)N",
"CCCCOCCN1C2=C(C(=O)NC1=S)NC=C2",
"C1=CC=C2C(=C1)C(=CN2)CNCCCS(=O)(=O)N",
"C1CCN(CC1)C(=O)CCN2C=CC(=O)NC2=S",
"C1CCC(CC1)CN=CC2C(=O)NC(=S)NC2=O",
"C1=CC2=C(C(=C1)CNCCCS(=O)(=O)N)NC=C2",
"CC1=C(SC2=C1C(=O)NC(=N2)CNCCCO)C",
"C... | [
0.13531538844108582,
0.13511154055595398,
0.13499028980731964,
0.13316187262535095,
0.1309543401002884,
0.12944918870925903,
0.1269114464521408,
0.12637171149253845,
0.1263331025838852,
0.1260339915752411,
0.1257409006357193,
0.1253696084022522,
0.1251097321510315,
0.12466607987880707,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,018 | test | Cc1cnc(C(C)NC(=O)[C@H]2CCCC(=O)N2)s1 | [M+H]+ | null | null | 268.11142 | 60 | null | null | 805 | 6,574 | 0.074912 | CCCCOCCN1C2=C(C(=O)NC1=S)NC=C2 | 0.125341 | [
"CCCCOCCN1C2=C(C(=O)NC1=S)NC=C2",
"C1=CC=C2C(=C1)C(=NCCCCCN)NS2(=O)=O",
"C1=CC(=C2C=CNC2=C1)CNCCCS(=O)(=O)N",
"C1CCC(CC1)CN=CC2C(=O)NC(=S)NC2=O",
"CCN1C(=O)C(C(=O)NC1=S)C=NC2CCCC2",
"C1=CC=C2C(=C1)C(=CN2)CNCCCS(=O)(=O)N",
"CCCNCCN=C1C2=CC=CC=C2S(=O)(=O)N1",
"CCNCCCN=C1C2=CC=CC=C2S(=O)(=O)N1",
"C1CCC... | [
0.12534141540527344,
0.12346290051937103,
0.12009287625551224,
0.11965414881706238,
0.11780987679958344,
0.11672557145357132,
0.11661522090435028,
0.1148572713136673,
0.11484430730342865,
0.11420021951198578,
0.11317787319421768,
0.11232778429985046,
0.11187703907489777,
0.1118087917566299... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,019 | test | Cc1cnc(C(C)NC(=O)[C@H]2CCCC(=O)N2)s1 | [M+H]+ | null | null | 268.11142 | 30 | null | null | 137 | 6,574 | 0.113132 | CC1=C(C(=NC(=N1)C2CC2)SCCCN)C(=O)O | 0.137107 | [
"CC1=C(C(=NC(=N1)C2CC2)SCCCN)C(=O)O",
"CCCCOCCN1C2=C(C(=O)NC1=S)NC=C2",
"C1=CC=C2C(=C1)C(=NCCCCCN)NS2(=O)=O",
"CCCNCCN1C=NC2=CC=CC=C2S1(=O)=O",
"C1C(CNCC1C(=O)O)CNN=CC2=CC=CS2",
"CCNCCCN1C=NC2=CC=CC=C2S1(=O)=O",
"CC1=NC(=CS1)C2=CN=C(O2)CCNCCOC",
"CC1=CN2C(=C(N=C2S1)C)CNCCCC(=O)O",
"CCCNCCN=C1C2=CC=C... | [
0.13710711896419525,
0.13566778600215912,
0.1349981129169464,
0.13226932287216187,
0.13159438967704773,
0.13073520362377167,
0.12914106249809265,
0.12900027632713318,
0.12825658917427063,
0.12799173593521118,
0.1278897523880005,
0.1275944709777832,
0.12748973071575165,
0.12735478579998016,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,020 | test | Cc1cnc(C(C)NC(=O)[C@H]2CCCC(=O)N2)s1 | [M+H]+ | null | null | 268.11142 | 20 | null | null | 110 | 6,574 | 0.108176 | CC1=C(C(=NC(=N1)C2CC2)SCCCN)C(=O)O | 0.126097 | [
"CC1=C(C(=NC(=N1)C2CC2)SCCCN)C(=O)O",
"C1C(CNCC1C(=O)O)CNN=CC2=CC=CS2",
"C1=CC=C2C(=C1)C(=NCCCCCN)NS2(=O)=O",
"CC1=NSC(=C1C(=O)C)NCCNC(=O)C2CC2",
"C1CN(CCN1CC2=CC=CC=C2)SNC(=O)O",
"CCCCOCCN1C2=C(C(=O)NC1=S)NC=C2",
"CC1=NSC(=C1C(=O)C)NCC(=O)N2CCCC2",
"C1CCN(CC1)C(=O)CCN2C=CC(=O)NC2=S",
"CC1=NSC(=C1C(... | [
0.12609651684761047,
0.1221066266298294,
0.12150334566831589,
0.12123273313045502,
0.12079779803752899,
0.12023425847291946,
0.12012098729610443,
0.11991550773382187,
0.11911913752555847,
0.11858836561441422,
0.11857883632183075,
0.11837095022201538,
0.1181543618440628,
0.11812161654233932... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,021 | test | COc1cnc(NC(=O)NCC2CC=CCC2)s1 | [M+H]+ | null | null | 268.11142 | 20 | null | null | 4,486 | 6,570 | 0.051433 | C1=CC=C2C(=C1)C(=NCCCCCN)NS2(=O)=O | 0.138506 | [
"C1=CC=C2C(=C1)C(=NCCCCCN)NS2(=O)=O",
"CCCCOCCN1C2=C(C(=O)NC1=S)NC=C2",
"C1=CC(=C2C=CNC2=C1)CNCCCS(=O)(=O)N",
"C1=CC=C2C(=C1)C(=CN2)CNCCCS(=O)(=O)N",
"CC1=C(SC2=C1C(=O)NC(=N2)CNCCOC)C",
"CC1=C(SC2=C1C(=O)NC(=N2)CNCCCO)C",
"CC1=C(N2C(=C(C(=O)N2C1=O)C)CSCCN)C",
"C1=CC2=C(C(=C1)CNCCCS(=O)(=O)N)NC=C2",
... | [
0.13850554823875427,
0.13779067993164062,
0.13560107350349426,
0.13222044706344604,
0.1307820975780487,
0.13063672184944153,
0.12854865193367004,
0.12729357182979584,
0.12459173053503036,
0.12452036142349243,
0.12447480857372284,
0.12293745577335358,
0.12281643599271774,
0.1225986033678054... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,022 | test | COc1cnc(NC(=O)NCC2CC=CCC2)s1 | [M+H]+ | null | null | 268.11142 | 20 | null | null | 3,249 | 6,570 | 0.065391 | CCCCOCCN1C2=C(C(=O)NC1=S)NC=C2 | 0.139878 | [
"CCCCOCCN1C2=C(C(=O)NC1=S)NC=C2",
"C1=CC=C2C(=C1)C(=NCCCCCN)NS2(=O)=O",
"C1=CC(=C2C=CNC2=C1)CNCCCS(=O)(=O)N",
"C1=CC=C2C(=C1)C(=CN2)CNCCCS(=O)(=O)N",
"CC1=C(N2C(=C(C(=O)N2C1=O)C)CSCCN)C",
"CC1=C(SC2=C1C(=O)NC(=N2)CNCCOC)C",
"CC1=C(SC2=C1C(=O)NC(=N2)CNCCCO)C",
"CC1=C(C(=NC(=N1)C2CC2)SCCCN)C(=O)O",
"C... | [
0.13987763226032257,
0.13947537541389465,
0.13381700217723846,
0.1314050853252411,
0.13024231791496277,
0.1297198385000229,
0.12970902025699615,
0.12811428308486938,
0.12762615084648132,
0.12693239748477936,
0.12573397159576416,
0.12425277382135391,
0.12405799329280853,
0.123720183968544,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,023 | test | COc1cnc(NC(=O)NCC2CC=CCC2)s1 | [M+H]+ | null | null | 268.11142 | 60 | null | null | 2,348 | 6,570 | 0.093534 | CCCCOCCN1C2=C(C(=O)NC1=S)NC=C2 | 0.168062 | [
"CCCCOCCN1C2=C(C(=O)NC1=S)NC=C2",
"CC1=NC(=CS1)C2=CN=C(O2)CCNCCOC",
"CC1=C(SC2=C1C(=O)NC(=N2)CNCCOC)C",
"CC1=C(SC2=C1C(=O)NC(=N2)CNCCCO)C",
"C1=CC=C2C(=C1)C(=NCCCCCN)NS2(=O)=O",
"CCOCCCNCC1=NC2=C(C(=O)N1)SC=C2",
"CS(=O)(=O)CCCNCC1=C2C=CC=CN2N=C1",
"COCCCCNCC1=NC2=C(C(=O)N1)SC=C2",
"CC1=C(SC(=N1)C)C2... | [
0.16806179285049438,
0.15812185406684875,
0.1576947718858719,
0.15765073895454407,
0.15762941539287567,
0.1570969820022583,
0.15673613548278809,
0.15657445788383484,
0.15613296627998352,
0.15522028505802155,
0.15465009212493896,
0.15406790375709534,
0.15403804183006287,
0.15354301035404205... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,024 | test | COc1cnc(NC(=O)NCC2CC=CCC2)s1 | [M+H]+ | null | null | 268.11142 | 30 | null | null | 2,605 | 6,570 | 0.044618 | C1=CC=C2C(=C1)C(=NCCCCCN)NS2(=O)=O | 0.116982 | [
"C1=CC=C2C(=C1)C(=NCCCCCN)NS2(=O)=O",
"CCCCOCCN1C2=C(C(=O)NC1=S)NC=C2",
"CCN(CC(C#N)C(=O)NCC#C)C(=O)CSC",
"C1=CC(=C2C=CNC2=C1)CNCCCS(=O)(=O)N",
"CC1=C(C(=NC(=N1)C2CC2)SCCCN)C(=O)O",
"CC1=C(N2C(=C(C(=O)N2C1=O)C)CSCCN)C",
"C1=CC=C2C(=C1)C(=CN2)CNCCCS(=O)(=O)N",
"C1CCN(CC1)C(=O)CCN2C=CC(=O)NC2=S",
"CC(... | [
0.11698219925165176,
0.11037920415401459,
0.1071474626660347,
0.10451126098632812,
0.1009766012430191,
0.10076011717319489,
0.0997132956981659,
0.09778912365436554,
0.0967000275850296,
0.09668420255184174,
0.09583880752325058,
0.09551094472408295,
0.095463827252388,
0.09398108720779419,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,025 | test | COc1cnc(NC(=O)NCC2CC=CCC2)s1 | [M+H]+ | null | null | 268.11142 | 20 | null | null | 2,595 | 6,570 | 0.03586 | CCN(CC(C#N)C(=O)NCC#C)C(=O)CSC | 0.104604 | [
"CCN(CC(C#N)C(=O)NCC#C)C(=O)CSC",
"C1=CC=C2C(=C1)C(=NCCCCCN)NS2(=O)=O",
"CCCCOCCN1C2=C(C(=O)NC1=S)NC=C2",
"C1=CC(=C2C=CNC2=C1)CNCCCS(=O)(=O)N",
"C1CCN(CC1)C(=O)CCN2C=CC(=O)NC2=S",
"CC1=C(N2C(=C(C(=O)N2C1=O)C)CSCCN)C",
"CC1=C(C(=NC(=N1)C2CC2)SCCCN)C(=O)O",
"C1=CC=C2C(=C1)C(=CN2)CNCCCS(=O)(=O)N",
"C1C... | [
0.10460400581359863,
0.1007547676563263,
0.09166612476110458,
0.0890439972281456,
0.08598437905311584,
0.08578411489725113,
0.08555515110492706,
0.08533605933189392,
0.08424273133277893,
0.08355648815631866,
0.08342593908309937,
0.08317823708057404,
0.08276857435703278,
0.08231401443481445... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,026 | test | COc1cnc(NC(=O)NCC2CC=CCC2)s1 | [M+H]+ | null | null | 268.11142 | 60 | null | null | 2,256 | 6,570 | 0.093051 | CCCCOCCN1C2=C(C(=O)NC1=S)NC=C2 | 0.166597 | [
"CCCCOCCN1C2=C(C(=O)NC1=S)NC=C2",
"CC1=NC(=CS1)C2=CN=C(O2)CCNCCOC",
"C1=CC=C2C(=C1)C(=NCCCCCN)NS2(=O)=O",
"CC1=C(SC2=C1C(=O)NC(=N2)CNCCOC)C",
"CC1=C(SC2=C1C(=O)NC(=N2)CNCCCO)C",
"CCOCCCNCC1=NC2=C(C(=O)N1)SC=C2",
"COCCCCNCC1=NC2=C(C(=O)N1)SC=C2",
"CS(=O)(=O)CCCNCC1=C2C=CC=CN2N=C1",
"CC1=C(SC(=N1)C)C2... | [
0.16659650206565857,
0.15660172700881958,
0.15632550418376923,
0.15596114099025726,
0.15592370927333832,
0.15574201941490173,
0.15522325038909912,
0.15503165125846863,
0.15443101525306702,
0.15389969944953918,
0.15290576219558716,
0.15248218178749084,
0.15245245397090912,
0.152082830667495... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,027 | test | COc1cnc(NC(=O)NCC2CC=CCC2)s1 | [M+H]+ | null | null | 268.11142 | 30 | null | null | 2,495 | 6,570 | 0.044569 | C1=CC=C2C(=C1)C(=NCCCCCN)NS2(=O)=O | 0.115818 | [
"C1=CC=C2C(=C1)C(=NCCCCCN)NS2(=O)=O",
"CCCCOCCN1C2=C(C(=O)NC1=S)NC=C2",
"CCN(CC(C#N)C(=O)NCC#C)C(=O)CSC",
"C1=CC(=C2C=CNC2=C1)CNCCCS(=O)(=O)N",
"CC1=C(C(=NC(=N1)C2CC2)SCCCN)C(=O)O",
"CC1=C(N2C(=C(C(=O)N2C1=O)C)CSCCN)C",
"C1=CC=C2C(=C1)C(=CN2)CNCCCS(=O)(=O)N",
"C1CCN(CC1)C(=O)CCN2C=CC(=O)NC2=S",
"CCC... | [
0.11581781506538391,
0.1094309389591217,
0.10770387947559357,
0.1031646579504013,
0.09984399378299713,
0.09955870360136032,
0.0983552634716034,
0.09668858349323273,
0.09570896625518799,
0.09563330560922623,
0.09443637728691101,
0.09422503411769867,
0.0941748321056366,
0.09284871816635132,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,028 | test | COc1cnc(NC(=O)NCC2CC=CCC2)s1 | [M+H]+ | null | null | 268.11142 | 20 | null | null | 2,485 | 6,570 | 0.035769 | CCN(CC(C#N)C(=O)NCC#C)C(=O)CSC | 0.105151 | [
"CCN(CC(C#N)C(=O)NCC#C)C(=O)CSC",
"C1=CC=C2C(=C1)C(=NCCCCCN)NS2(=O)=O",
"CCCCOCCN1C2=C(C(=O)NC1=S)NC=C2",
"C1=CC(=C2C=CNC2=C1)CNCCCS(=O)(=O)N",
"C1CCN(CC1)C(=O)CCN2C=CC(=O)NC2=S",
"CC1=C(N2C(=C(C(=O)N2C1=O)C)CSCCN)C",
"CC1=C(C(=NC(=N1)C2CC2)SCCCN)C(=O)O",
"C1=CC=C2C(=C1)C(=CN2)CNCCCS(=O)(=O)N",
"C1C... | [
0.10515092313289642,
0.09935847669839859,
0.09039165079593658,
0.08741576224565506,
0.08469276130199432,
0.08438031375408173,
0.0843489021062851,
0.08367065340280533,
0.08324607461690903,
0.08235953003168106,
0.08208107948303223,
0.08200283348560333,
0.08152931928634644,
0.0811965018510818... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,029 | test | CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1 | [M-H]- | null | null | 282.09179 | 20 | null | null | 1,751 | 6,462 | 0.107927 | C1CC(N(C1)S(=O)(=O)C2CC2)C3=NC(=NO3)C4CC4 | 0.148188 | [
"C1CC(N(C1)S(=O)(=O)C2CC2)C3=NC(=NO3)C4CC4",
"CC(C)(C)C1=NOC(=C1)NC(=O)CN2CSCC2=O",
"CC1=CC(=NO1)NC(=O)CSCC(=O)N2CCCC2",
"CC(=CNC(=O)NCCN1C(=O)CSC1=O)C2CC2",
"CC(C1=NC(=CS1)C(=O)O)NC(=O)NCCC2CC2",
"CC1=C(C(=NO1)C)CSCC(=O)N2CCNC(=O)C2",
"CS(=O)N1CCC(C1)NC(=O)C2=NOC(=C2)C3CC3",
"C1CCC(=CNC(=O)NCCN2C(=O)... | [
0.148188054561615,
0.14782045781612396,
0.1473696231842041,
0.14518578350543976,
0.14468598365783691,
0.1440439373254776,
0.14345325529575348,
0.14280745387077332,
0.14136531949043274,
0.14135029911994934,
0.14090538024902344,
0.14052638411521912,
0.13960406184196472,
0.13955509662628174,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,030 | test | CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1 | [M-H]- | null | null | 282.09179 | 20 | null | null | 1,173 | 6,462 | 0.106451 | CC1CCCCC1C(=O)NS(=O)(=O)C2=NN=CC=C2 | 0.143447 | [
"CC1CCCCC1C(=O)NS(=O)(=O)C2=NN=CC=C2",
"CC(C)(C)C1=NOC(=C1)NC(=O)CN2CSCC2=O",
"C1CCC(C1)NC(=O)N2CC(C2)N3C(=O)CSC3=O",
"CC1=CSC(=N1)CCCNC(=O)CN2CCOC2=O",
"CC1CCCCC1(C(=O)O)NC(=O)C2=C(N=NS2)C",
"CC1=CSC(=N1)NC(=O)C2CCCN(C2)C(=O)OC",
"CS(=O)N1CCC(C1)NC(=O)C2=NOC(=C2)C3CC3",
"C1CCC(CC1)(CC(=O)O)CNC(=O)C2=... | [
0.14344747364521027,
0.13766126334667206,
0.13499148190021515,
0.13376811146736145,
0.13353179395198822,
0.13312189280986786,
0.1330336481332779,
0.13293863832950592,
0.13279494643211365,
0.13273383677005768,
0.13238990306854248,
0.13194014132022858,
0.131515234708786,
0.1310441941022873,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,031 | test | CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1 | [M-H]- | null | null | 282.09179 | 60 | null | null | 1,544 | 6,462 | 0.089004 | CC1CCCCC1C(=O)NS(=O)(=O)C2=NN=CC=C2 | 0.143569 | [
"CC1CCCCC1C(=O)NS(=O)(=O)C2=NN=CC=C2",
"CC1=CC(=NO1)NC(=O)CSCC(=O)N2CCCC2",
"CC(=CNC(=O)NCCN1C(=O)CSC1=O)C2CC2",
"C1CCC(=CNC(=O)NCCN2C(=O)CSC2=O)C1",
"CCOC1(CCOCC1)C2=NOC(=N2)CSCC#N",
"CC1=C(C(=NC(=O)N1)SC)C(=O)NOC2CCCC2",
"CC(C1=NC(=CS1)C(=O)O)NC(=O)NCCC2CC2",
"COC(=O)NC1=NC(=CS1)CC(=O)NC2CCCC2",
"... | [
0.1435689628124237,
0.13972514867782593,
0.1378810703754425,
0.13397108018398285,
0.13178439438343048,
0.12982724606990814,
0.12820130586624146,
0.1281098574399948,
0.12738558650016785,
0.12666866183280945,
0.12663722038269043,
0.12633420526981354,
0.1259501874446869,
0.12565019726753235,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,032 | test | CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1 | [M-H]- | null | null | 282.09179 | 15 | null | null | 840 | 6,462 | 0.096882 | CCOC(=O)C1(CCCCC1)NC(=O)C2=NSN=C2 | 0.128721 | [
"CCOC(=O)C1(CCCCC1)NC(=O)C2=NSN=C2",
"CCCC1(CCCN(C1)C(=O)C2=CN=NS2)C(=O)O",
"CC1=NSC(=C1C(=O)O)NC(=O)NC2CCCCC2",
"CC(C)(C1=CC=NS1)C(=O)NC2CCCN(C2=O)O",
"CC1=NSC(=N1)NC(=O)CC2(CCCC2)CC(=O)O",
"CC1=NSC(=C1C(=O)O)NC(=O)CCN2CCCC2",
"CC1=NSC(=N1)NC(=O)CC2(CCCCC2)C(=O)O",
"CC1=NSC(=C1C(=O)O)NC(=O)C2(CCCNC2)... | [
0.12872087955474854,
0.11964248865842819,
0.11836745589971542,
0.11834609508514404,
0.11793218553066254,
0.11787284910678864,
0.1172843649983406,
0.11695139110088348,
0.11635404080152512,
0.1160123348236084,
0.11595313996076584,
0.11527983844280243,
0.11511989682912827,
0.1150314062833786,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,033 | test | CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1 | [M-H]- | null | null | 282.09179 | 20 | null | null | 957 | 6,462 | 0.096645 | CCOC(=O)C1(CCCCC1)NC(=O)C2=NSN=C2 | 0.1289 | [
"CCOC(=O)C1(CCCCC1)NC(=O)C2=NSN=C2",
"CC(C)(C1=CC=NS1)C(=O)NC2CCCN(C2=O)O",
"CCCC1(CCCN(C1)C(=O)C2=CN=NS2)C(=O)O",
"CC1=NSC(=N1)NC(=O)CC2(CCCC2)CC(=O)O",
"CC1=NSC(=C1C(=O)O)NC(=O)NC2CCCCC2",
"CC1CCCCC1(C(=O)O)NC(=O)C2=C(N=NS2)C",
"CC1CCCCC1C(=O)NS(=O)(=O)C2=NN=CC=C2",
"CC1=NSC(=N1)NC(=O)CC2(CCCCC2)C(=... | [
0.1289001703262329,
0.11952009797096252,
0.11898782849311829,
0.11867879331111908,
0.11867472529411316,
0.11796660721302032,
0.11792860925197601,
0.11775995790958405,
0.11774644255638123,
0.11645888537168503,
0.11612968891859055,
0.11578463017940521,
0.11573267728090286,
0.1155826076865196... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,034 | test | CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1 | [M+Cl]- | null | null | 318.06846 | 20 | null | null | 1,746 | 6,462 | 0.107763 | CC(C)(C)C1=NOC(=C1)NC(=O)CN2CSCC2=O | 0.14969 | [
"CC(C)(C)C1=NOC(=C1)NC(=O)CN2CSCC2=O",
"C1CC(N(C1)S(=O)(=O)C2CC2)C3=NC(=NO3)C4CC4",
"CS(=O)N1CCC(C1)NC(=O)C2=NOC(=C2)C3CC3",
"CC1=CC(=NO1)NC(=O)CSCC(=O)N2CCCC2",
"CC(C1=NC(=CS1)C(=O)O)NC(=O)NCCC2CC2",
"CC(=CNC(=O)NCCN1C(=O)CSC1=O)C2CC2",
"CC1=C(C(=NO1)C)CSCC(=O)N2CCNC(=O)C2",
"CC1CCCCC1C(=O)NS(=O)(=O)... | [
0.1496896743774414,
0.1446981430053711,
0.14410856366157532,
0.14351464807987213,
0.14302483201026917,
0.1426289975643158,
0.1413915753364563,
0.1412961483001709,
0.1406046748161316,
0.14044660329818726,
0.14042270183563232,
0.13995862007141113,
0.13937309384346008,
0.13919788599014282,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,035 | test | CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1 | [M+Cl]- | null | null | 318.06846 | 20 | null | null | 1,536 | 6,462 | 0.102235 | CC(C)(C)C1=NOC(=C1)NC(=O)CN2CSCC2=O | 0.138552 | [
"CC(C)(C)C1=NOC(=C1)NC(=O)CN2CSCC2=O",
"CC1CCCCC1C(=O)NS(=O)(=O)C2=NN=CC=C2",
"CS(=O)N1CCC(C1)NC(=O)C2=NOC(=C2)C3CC3",
"CC1=CSC(=N1)NC(=O)C2CCCN(C2)C(=O)OC",
"C1CCC(CC1)(CC(=O)O)CNC(=O)C2=CN=NS2",
"CC(=CNC(=O)NCCN1C(=O)CSC1=O)C2CC2",
"C1CCC(=CNC(=O)NCCN2C(=O)CSC2=O)C1",
"C1CCC(C1)NC(=O)N2CC(C2)N3C(=O)... | [
0.1385515332221985,
0.13743573427200317,
0.13291537761688232,
0.132762610912323,
0.13173720240592957,
0.13157448172569275,
0.13091140985488892,
0.1307281106710434,
0.13044039905071259,
0.13026300072669983,
0.1291835904121399,
0.1291065812110901,
0.12894180417060852,
0.12890411913394928,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,036 | test | CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1 | [M+Cl]- | null | null | 318.06846 | 60 | null | null | 1,697 | 6,462 | 0.085822 | CC1CCCCC1C(=O)NS(=O)(=O)C2=NN=CC=C2 | 0.142692 | [
"CC1CCCCC1C(=O)NS(=O)(=O)C2=NN=CC=C2",
"CC(=CNC(=O)NCCN1C(=O)CSC1=O)C2CC2",
"CC1=CC(=NO1)NC(=O)CSCC(=O)N2CCCC2",
"C1CCC(=CNC(=O)NCCN2C(=O)CSC2=O)C1",
"CCOC1(CCOCC1)C2=NOC(=N2)CSCC#N",
"CC1=C(C(=NC(=O)N1)SC)C(=O)NOC2CCCC2",
"CC1=C(C(=NO1)C)CSCC(=O)N2CCNC(=O)C2",
"C1CCC(CC1)(CC(=O)O)CNC(=O)C2=CN=NS2",
... | [
0.1426924169063568,
0.13699504733085632,
0.1359500288963318,
0.1341283917427063,
0.12746475636959076,
0.12699441611766815,
0.12593984603881836,
0.12576980888843536,
0.12530246376991272,
0.12448091059923172,
0.1241925060749054,
0.12379088997840881,
0.1237201988697052,
0.12371888756752014,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,037 | test | CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1 | [M+Cl]- | null | null | 318.06846 | 15 | null | null | 1,077 | 6,462 | 0.100835 | CC(C)(C1=CC=NS1)C(=O)NC2CCCN(C2=O)O | 0.124473 | [
"CC(C)(C1=CC=NS1)C(=O)NC2CCCN(C2=O)O",
"CN(C(=O)C1=CN=NS1)C2(CCCCC2)CC(=O)O",
"CC(C1CN(C1)C(=O)NC(C)C2=NC=CS2)C(=O)O",
"CC1=C(C=CC(=C1)N)NC(=O)CN2CCCS2(=O)=O",
"C1CN=C(C=C1)S(=O)(=O)N2CCN3C(C2)CCC3=O",
"CC1=C(C(=CC=C1)N)NC(=O)CN2CCCS2(=O)=O",
"CC(C)(C)C1=NOC(=C1)NC(=O)CN2CSCC2=O",
"CN1C(=C(C=N1)C(=O)N... | [
0.12447278946638107,
0.12250960618257523,
0.12097212672233582,
0.12081468105316162,
0.12044923007488251,
0.12036418914794922,
0.11954079568386078,
0.11901852488517761,
0.11664877831935883,
0.1166122630238533,
0.11629490554332733,
0.11612053215503693,
0.11597420275211334,
0.1158356815576553... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,038 | test | CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1 | [M+Cl]- | null | null | 318.06846 | 20 | null | null | 1,100 | 6,462 | 0.093575 | CCOC(=O)C1(CCCCC1)NC(=O)C2=NSN=C2 | 0.125748 | [
"CCOC(=O)C1(CCCCC1)NC(=O)C2=NSN=C2",
"CC(C)(C1=CC=NS1)C(=O)NC2CCCN(C2=O)O",
"CCCC1(CCCN(C1)C(=O)C2=CN=NS2)C(=O)O",
"CC1=NSC(=N1)NC(=O)CC2(CCCC2)CC(=O)O",
"CC1=NSC(=N1)NC(=O)CC2(CCCCC2)C(=O)O",
"CC1=NSC(=C1C(=O)O)NC(=O)NC2CCCCC2",
"CC1=NSC(=C1C(=O)O)NC(=O)CCN2CCCC2",
"CC1CCCCC1(C(=O)O)NC(=O)C2=C(N=NS2)... | [
0.12574809789657593,
0.11689421534538269,
0.11621244996786118,
0.11609826236963272,
0.11564160883426666,
0.11515351384878159,
0.11407899856567383,
0.11345621198415756,
0.11333836615085602,
0.11296702176332474,
0.11276136338710785,
0.11263120174407959,
0.11259204149246216,
0.112550020217895... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,039 | test | C[C@@H]1CC=CC[C@H]1C(=O)NS(=O)(=O)c1ccnn1C | [M-H]- | null | null | 282.09179 | 20 | null | null | 1,439 | 6,462 | 0.075469 | C1CCN(CC1)C(=O)CN2C=CN=C2SCC(=O)O | 0.134104 | [
"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)CC2=C1C=CC(=C2)S(=O)(=O)NCCCN",
"CC1C2[N+]1(C=CN2)C(C3=CC=CC=[N+]3C)S(=O)(=O)O",
"CC(C)CNCC1=CC2=C(C=C(O2)S(=O)(=O)N)C=N1",
"C1CCN(CC1)CCN2C(=O)C(=CNC2=S)C(=O)O",
"CC1C2=C(C=CC(=C2)S(=O)(=O)NCCNC)NC1=O",
"CN1C2=... | [
0.1341037005186081,
0.12997591495513916,
0.12906350195407867,
0.1277780532836914,
0.12441407144069672,
0.12359218299388885,
0.12317591160535812,
0.12248913943767548,
0.12151460349559784,
0.12110523879528046,
0.12052825838327408,
0.12022973597049713,
0.11848681420087814,
0.11846590042114258... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,040 | test | C[C@@H]1CC=CC[C@H]1C(=O)NS(=O)(=O)c1ccnn1C | [M-H]- | null | null | 282.09179 | 20 | null | null | 2,160 | 6,462 | 0.076893 | C1CCN(CC1)C(=O)CN2C=CN=C2SCC(=O)O | 0.143305 | [
"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",
"CC1C2[N+]1(C=CN2)C(C3=CC=CC=[N+]3C)S(=O)(=O)O",
"CN1C(=O)CC2=C1C=CC(=C2)S(=O)(=O)NCCCN",
"CC(C)CNCC1=CC2=C(C=C(O2)S(=O)(=O)N)C=N1",
"CC(C(=O)N1CCCC1)N2C=CN=C2SCC(=O)O",
"CN1C2=C(C(=CC=C2)S(=O)(=O)C)N=C1C(CCN)O",
"CC1C2=... | [
0.14330536127090454,
0.13858014345169067,
0.13640621304512024,
0.1330557018518448,
0.13135476410388947,
0.1310122162103653,
0.12980368733406067,
0.12900793552398682,
0.1283506453037262,
0.12687049806118011,
0.12680743634700775,
0.12568722665309906,
0.12543907761573792,
0.1247587725520134,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,041 | test | C[C@@H]1CC=CC[C@H]1C(=O)NS(=O)(=O)c1ccnn1C | [M-H]- | null | null | 282.09179 | 60 | null | null | 34 | 6,462 | 0.094512 | C1CCN(CC1)CCN2C(=O)C(=CNC2=S)C(=O)O | 0.126237 | [
"C1CCN(CC1)CCN2C(=O)C(=CNC2=S)C(=O)O",
"CN1C(=O)CC2=C1C=CC(=C2)S(=O)(=O)NCCCN",
"C1CCN(CC1)C(=O)CN2C=CN=C2SCC(=O)O",
"CNCCCCC1=CC2=C(C=C(O2)S(=O)(=O)N)C=N1",
"C1CC1N2C=NC=C2CSCCC(C(=O)O)NC=O",
"C1=CC2=C(NC=C2S(=O)(=O)NCCCCCO)N=C1",
"CC1C2=C(C=CC(=C2)S(=O)(=O)NCCNC)NC1=O",
"CC1C2=C(C=CC(=C2)S(=O)(=O)NC... | [
0.12623701989650726,
0.11602853983640671,
0.11430411040782928,
0.11381388455629349,
0.11151420325040817,
0.10936219990253448,
0.1089414581656456,
0.10669131577014923,
0.10546831786632538,
0.10374225676059723,
0.10334016382694244,
0.10271981358528137,
0.10185158997774124,
0.1014297902584075... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,042 | test | C[C@@H]1CC=CC[C@H]1C(=O)NS(=O)(=O)c1ccnn1C | [M-H]- | null | null | 282.09179 | 20 | null | null | 1,937 | 6,462 | 0.077853 | CC(C)C(C1=NC(=CO1)C(=O)NC2CCSC2=O)N | 0.12137 | [
"CC(C)C(C1=NC(=CO1)C(=O)NC2CCSC2=O)N",
"C1CCN(CC1)C(=O)CN2C=CN=C2SCC(=O)O",
"CC(C)(C)OC(=O)NC1CCN(C1=O)C2=NC=CS2",
"C1CCC(CC1)N2C(=O)C(=NNC2=S)CCC(=O)O",
"C1CC(CN(C1)S(=O)(=O)C2CC2)OC3=NC=CN=C3",
"C1CCN(CC1)S(=O)(=O)NC(=O)CC2=CN=CC=C2",
"CC(C)(C)OC(=O)N1CCN(C(=O)C1)C2=NC=CS2",
"CC(C(=O)N1CCCCC1)NC2=NC... | [
0.12136971950531006,
0.12016312777996063,
0.11190026998519897,
0.11170333623886108,
0.11129796504974365,
0.11117715388536453,
0.11114238947629929,
0.11095680296421051,
0.11042535305023193,
0.1102973148226738,
0.10967254638671875,
0.10953585058450699,
0.10899852216243744,
0.1087646409869194... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,043 | test | C[C@@H]1CC=CC[C@H]1C(=O)NS(=O)(=O)c1ccnn1C | [M-H]- | null | null | 282.09179 | 45 | null | null | 210 | 6,462 | 0.074083 | C1CCN(CC1)CCN2C(=O)C(=CNC2=S)C(=O)O | 0.115208 | [
"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",
"CN1C(=O)CC2=C1C=CC(=C2)S(=O)(=O)NCCCN",
"CNCCCCC1=CC2=C(C=C(O2)S(=O)(=O)N)C=N1",
"CC1C2=C(C=CC(=C2)S(=O)(=O)NCCNC)NC1=O",
"C1CCC(CC1)N2C(=O)C(=NNC2=S)CCC(=O)O",
"CC(C(=O)N1CCCC1)NC2=NC=C(S2)... | [
0.11520838737487793,
0.10733233392238617,
0.10346093773841858,
0.10214249789714813,
0.09890876710414886,
0.09760303795337677,
0.09572853147983551,
0.09421148896217346,
0.09411484003067017,
0.09368562698364258,
0.09177540987730026,
0.09171943366527557,
0.09098676592111588,
0.090971082448959... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,044 | test | C[C@@H]1CC=CC[C@H]1C(=O)NS(=O)(=O)c1ccnn1C | [M-H]- | null | null | 282.09179 | 60 | null | null | 44 | 6,462 | 0.093284 | C1CCN(CC1)CCN2C(=O)C(=CNC2=S)C(=O)O | 0.125573 | [
"C1CCN(CC1)CCN2C(=O)C(=CNC2=S)C(=O)O",
"CN1C(=O)CC2=C1C=CC(=C2)S(=O)(=O)NCCCN",
"C1CCN(CC1)C(=O)CN2C=CN=C2SCC(=O)O",
"CNCCCCC1=CC2=C(C=C(O2)S(=O)(=O)N)C=N1",
"C1CC1N2C=NC=C2CSCCC(C(=O)O)NC=O",
"C1=CC2=C(NC=C2S(=O)(=O)NCCCCCO)N=C1",
"CC1C2=C(C=CC(=C2)S(=O)(=O)NCCNC)NC1=O",
"CC1C2=C(C=CC(=C2)S(=O)(=O)NC... | [
0.12557345628738403,
0.11574748158454895,
0.11414074897766113,
0.11344628036022186,
0.11137193441390991,
0.10883694887161255,
0.10866256058216095,
0.1063157320022583,
0.10473699867725372,
0.10314613580703735,
0.10245607048273087,
0.10190035402774811,
0.10185615718364716,
0.1009392291307449... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,045 | test | C[C@@H]1CC=CC[C@H]1C(=O)NS(=O)(=O)c1ccnn1C | [M-H]- | null | null | 282.09179 | 20 | null | null | 1,961 | 6,462 | 0.077348 | CC(C)C(C1=NC(=CO1)C(=O)NC2CCSC2=O)N | 0.121244 | [
"CC(C)C(C1=NC(=CO1)C(=O)NC2CCSC2=O)N",
"C1CCN(CC1)C(=O)CN2C=CN=C2SCC(=O)O",
"CC(C)(C)OC(=O)NC1CCN(C1=O)C2=NC=CS2",
"C1CCC(CC1)N2C(=O)C(=NNC2=S)CCC(=O)O",
"C1CC(CN(C1)S(=O)(=O)C2CC2)OC3=NC=CN=C3",
"CC(C)(C)OC(=O)N1CCN(C(=O)C1)C2=NC=CS2",
"C1CCN(CC1)S(=O)(=O)NC(=O)CC2=CN=CC=C2",
"CC(C(=O)N1CCCCC1)NC2=NC... | [
0.12124411016702652,
0.1199968010187149,
0.1118350550532341,
0.11147098243236542,
0.1112440899014473,
0.11107610166072845,
0.11087176948785782,
0.11084391176700592,
0.11030179262161255,
0.1101899966597557,
0.10960736870765686,
0.10950435698032379,
0.1089385375380516,
0.10867071151733398,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,046 | test | C[C@@H]1CC=CC[C@H]1C(=O)NS(=O)(=O)c1ccnn1C | [M-H]- | null | null | 282.09179 | 45 | null | null | 224 | 6,462 | 0.073177 | C1CCN(CC1)CCN2C(=O)C(=CNC2=S)C(=O)O | 0.114712 | [
"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",
"CN1C(=O)CC2=C1C=CC(=C2)S(=O)(=O)NCCCN",
"CNCCCCC1=CC2=C(C=C(O2)S(=O)(=O)N)C=N1",
"CC1C2=C(C=CC(=C2)S(=O)(=O)NCCNC)NC1=O",
"C1CCC(CC1)N2C(=O)C(=NNC2=S)CCC(=O)O",
"CCOC(=O)C1=C2C=CC(NS(=N)(=O)... | [
0.11471216380596161,
0.10719367116689682,
0.10339770466089249,
0.10197799652814865,
0.09874041378498077,
0.0974569022655487,
0.09529047459363937,
0.09422170370817184,
0.09394620358943939,
0.09346586465835571,
0.09160220623016357,
0.09147591888904572,
0.09069293737411499,
0.0906739756464958... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
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