sample_idx int64 503k 560k | fold stringclasses 1
value | smiles stringlengths 11 317 | adduct stringclasses 11
values | precursor_type null | ionmode null | precursor_mz float64 115 1.47k | collision_energy float64 15 75 | instrument_type null | spectrum_id null | rank int64 1 31.5k | n_candidates int64 2 31.5k | gt_score float64 -0.36 0.72 | top1_smiles stringlengths 8 317 | top1_score float64 -0.31 0.74 | top_candidates listlengths 2 50 | top_scores listlengths 2 50 | method stringclasses 4
values | display_name stringclasses 4
values | score_semantics stringclasses 1
value | zero_spectrum_embedding int64 0 0 ⌀ | tie_break_rule stringclasses 1
value | n_top_score_ties int64 1 3 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
506,147 | test | CCC(C)(C)N=C(NC#N)Nc1cnccc1 | [M+H]+ | null | null | 232.15567 | 60 | null | null | 5,885 | 7,243 | 0.056049 | CCNCCCC1=CN(N=C1)C2=NC=CN=C2 | 0.144733 | [
"CCNCCCC1=CN(N=C1)C2=NC=CN=C2",
"CCNCCCC1=CN(N=C1)C2=NC=NC=C2",
"CCCNCCC1=CN(N=C1)C2=NC=CN=C2",
"C1=CN=CC=C1CCNCCCN2C=CN=N2",
"CN1C=NN=C1CCNCCC2=CC=NC=C2",
"CCCNCCNC1=NC2=NC=CN=C2C=C1",
"CCNCCCNC1=NC2=NC=CN=C2C=C1",
"CCNCCCC1=NN=NN1C2=CC=CC=C2",
"CCNCCCC1=CN(N=C1)C2=NC=CC=N2",
"CCCNCCNC1=NC2=CC=CC... | [
0.1447325348854065,
0.14400383830070496,
0.1437428593635559,
0.14338412880897522,
0.14318272471427917,
0.13992293179035187,
0.13941211998462677,
0.13839618861675262,
0.135738343000412,
0.13531962037086487,
0.13502776622772217,
0.13487279415130615,
0.13463136553764343,
0.13463109731674194,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,148 | test | CCC(C)(C)N=C(NC#N)Nc1cnccc1 | [M+H]+ | null | null | 232.15567 | 30 | null | null | 6,872 | 7,243 | 0.049903 | CCNCCCC1=CN(N=C1)C2=NC=CN=C2 | 0.125351 | [
"CCNCCCC1=CN(N=C1)C2=NC=CN=C2",
"CCCNCCC1=CN(N=C1)C2=NC=CN=C2",
"CCNCCCC1=CN(N=C1)C2=NC=NC=C2",
"CC1=NC(=CC(=N1)N(C)CCC#N)NC2CC2",
"CC1=CC(=NC(=N1)N2CCNC(C2)(C)C)C#N",
"CC1=CC(=NN=C1)NC2CCN(CC2)CC#N",
"CC1=NC(=CC(=N1)N2CCC(CC2)C#N)NC",
"CN(C)C1=NC(=NC=C1)N2CCC(CC2)C#N",
"CN1C=NN=C1CCNCCC2=CC=NC=C2",... | [
0.12535053491592407,
0.12450826913118362,
0.12407145649194717,
0.1231725811958313,
0.12142027914524078,
0.12039712071418762,
0.12023111432790756,
0.11974355578422546,
0.1195501834154129,
0.11952635645866394,
0.11943696439266205,
0.11927708238363266,
0.1191781610250473,
0.11911951005458832,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,149 | test | CCC(C)(C)N=C(NC#N)Nc1cnccc1 | [M+H]+ | null | null | 232.15567 | 20 | null | null | 7,195 | 7,243 | 0.030066 | CCN1C(=NC(=N1)C)C2=NN(C(=C2)C3CC3)C | 0.143537 | [
"CCN1C(=NC(=N1)C)C2=NN(C(=C2)C3CC3)C",
"C1CCN2C(=NN=C2CN3C=CC(=C3)CN)C1",
"CN1C(=NC=N1)CN2C=CC(=C2)CNC3CC3",
"CC1=NN(C(=C1)CN=CC2=CC(=NN2C)C)C",
"CN(C)CCN1C=NC(=N1)C2=CC(=CC=C2)N",
"CC1=CC(=NC(=N1)N2C(=CC(=N2)C)C)N(C)C",
"CN1C=NN=C1CN2C=CC(=C2)CNC3CC3",
"CC(C)N1C=CC(=N1)N2C=CN=C2NC3CC3",
"CC1=CC(=NC... | [
0.14353671669960022,
0.14327995479106903,
0.14205020666122437,
0.14192280173301697,
0.14160767197608948,
0.14130136370658875,
0.13991999626159668,
0.13954895734786987,
0.1390809416770935,
0.13892191648483276,
0.1389189213514328,
0.13853219151496887,
0.13847030699253082,
0.1382976919412613,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,150 | test | C[C@@H]1CNCCN1C(=O)Cn1cnc2c(N)ncnc21 | [M+H]+ | null | null | 276.15673 | 20 | null | null | 889 | 1,084 | 0.041142 | C1CC1NCC2COCCN2C3=CN=CC4=NN=NN34 | 0.123608 | [
"C1CC1NCC2COCCN2C3=CN=CC4=NN=NN34",
"C1CN2CNNC2=C3C4=C(C=CN(C4)C(=O)N)NN3C1",
"CC1=NOC(=N1)C23CCCC2CN(C3)C4=NN=NN4C",
"C1CN(CC2C1OCC3=CN=NN23)CCN4C=NN=C4",
"CCC1=NN(C2=C1N=C(N2CCC3=NC(=NO3)C)N)C",
"CN1C=NN=C1C2CCCN(C2)C(=O)C3=CC(=NN3)N",
"C1CC2COC(CN2C1)CNC3=CN=CC4=NN=NN34",
"CCCC1=NN(C2=C1N=C(N2CC3=N... | [
0.12360813468694687,
0.12273649126291275,
0.12073798477649689,
0.12026575952768326,
0.11272510141134262,
0.11270758509635925,
0.10949379205703735,
0.10921713709831238,
0.10809474438428879,
0.10681699216365814,
0.10519620031118393,
0.10437746345996857,
0.10312777757644653,
0.101723097264766... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,151 | test | C[C@@H]1CNCCN1C(=O)Cn1cnc2c(N)ncnc21 | [M+H]+ | null | null | 276.15673 | 20 | null | null | 943 | 1,084 | 0.016227 | CC1=NOC(=N1)C23CCCC2CN(C3)C4=NN=NN4C | 0.10251 | [
"CC1=NOC(=N1)C23CCCC2CN(C3)C4=NN=NN4C",
"C1CC1NCC2COCCN2C3=CN=CC4=NN=NN34",
"C1CN2CNNC2=C3C4=C(C=CN(C4)C(=O)N)NN3C1",
"C1CN(CC2C1OCC3=CN=NN23)CCN4C=NN=C4",
"CN1C=NN=C1C2CCCN(C2)C(=O)C3=CC(=NN3)N",
"CCC1=NN(C2=C1N=C(N2CCC3=NC(=NO3)C)N)C",
"CCC1=NN(C2=C1N=C(N2CCC3=NOC(=N3)C)N)C",
"CCCC1=NN(C2=C1N=C(N2CC... | [
0.10251030325889587,
0.10023453086614609,
0.09959693253040314,
0.09531065076589584,
0.093734972178936,
0.09010564535856247,
0.08854423463344574,
0.08701284974813461,
0.08636806905269623,
0.08621107041835785,
0.08616498857736588,
0.0858689397573471,
0.08466474711894989,
0.08444367349147797,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,152 | test | C[C@@H]1CNCCN1C(=O)Cn1cnc2c(N)ncnc21 | [M+H]+ | null | null | 276.15673 | 60 | null | null | 61 | 1,084 | 0.095255 | C1CN(CCN1)C2CN(C2)C3=NN4C(=NNC4=O)C=C3 | 0.114162 | [
"C1CN(CCN1)C2CN(C2)C3=NN4C(=NNC4=O)C=C3",
"CC1=C(C(=NN1CC(=O)N2CCN3C=NN=C3C2)C)N",
"CC1=NC(=C2C(=N1)N(N=N2)C(=C)C3CN(CCO3)C)N",
"CN1C=NN=C1C2CCCN(C2)C(=O)C3=CC(=NN3)N",
"C1C(CN1)N2C=C(N=N2)C(=O)NCCCN3C=CN=C3",
"C1CN2CNNC2=C3C4=C(C=CN(C4)C(=O)N)NN3C1",
"C1CN(CC2C1OCC3=CN=NN23)CCN4C=NN=C4",
"C1CN(CCN1CC... | [
0.11416158080101013,
0.11180077493190765,
0.11051563918590546,
0.10940219461917877,
0.10918067395687103,
0.1086265817284584,
0.10830365121364594,
0.10828226804733276,
0.10752782225608826,
0.10724577307701111,
0.1066238135099411,
0.10595721751451492,
0.10384020209312439,
0.10353557765483856... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,153 | test | C[C@@H]1CNCCN1C(=O)Cn1cnc2c(N)ncnc21 | [M+H]+ | null | null | 276.15673 | 20 | null | null | 974 | 1,084 | -0.028669 | CC1=CC(=NN1)C(=O)N2CCCC(C2)C3=NN=NN3C | 0.062396 | [
"CC1=CC(=NN1)C(=O)N2CCCC(C2)C3=NN=NN3C",
"CC1=NOC(=N1)C23CCCC2CN(C3)C4=NN=NN4C",
"C1=CC=C2C(=C1)C=CN2CCNC(=O)NC3NNNN3",
"CCC1=NC(=NN1)C(=O)NC(C)C2=NN=C3N2CCC3",
"CNC1=NC(=NC(=N1)N(C)C2CCOC2)N3C=CN=C3",
"C1CCC2=NN=C(N2CC1)CNC(=O)NC3=CNN=C3",
"CN1C=NN=C1C2CCCN(C2)C(=O)C3=CC(=NN3)N",
"C1CCN(C1)C2=NC(=NC(... | [
0.0623963437974453,
0.060970619320869446,
0.05813250690698624,
0.05557835474610329,
0.052438147366046906,
0.05224207043647766,
0.05170067399740219,
0.05044272169470787,
0.05001971125602722,
0.049066975712776184,
0.04885045811533928,
0.04841388389468193,
0.048011988401412964,
0.047950457781... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,154 | test | C[C@@H]1CNCCN1C(=O)Cn1cnc2c(N)ncnc21 | [M+H]+ | null | null | 276.15673 | 45 | null | null | 234 | 1,084 | 0.083722 | CC1=C(C(=NN1CC(=O)N2CCN3C=NN=C3C2)C)N | 0.119286 | [
"CC1=C(C(=NN1CC(=O)N2CCN3C=NN=C3C2)C)N",
"CN1C=NN=C1C2CCCN(C2)C(=O)C3=CC(=NN3)N",
"C1CN(CCN1CCN2C=NC=N2)C(=O)C3=CC=NN3",
"CN(CCN1C=CC=N1)C(=O)C2=NN3CCCNC3=N2",
"CN1C(=CC=N1)C(=O)N2CCCC(C2)C3=NN=NN3C",
"C1CC1C2=C(C(=NN2)C(=O)NCCCN3C=CN=N3)N",
"C1CC2=NC=NN2CC1C(=O)NCCCN3C=CN=N3",
"C1CC2=NC=NN2CC1NC(=O)N... | [
0.11928581446409225,
0.11308855563402176,
0.11109305173158646,
0.10864970833063126,
0.10749238729476929,
0.10704822093248367,
0.105985626578331,
0.10569912195205688,
0.10515435039997101,
0.10483300685882568,
0.10413401573896408,
0.10391736030578613,
0.10373536497354507,
0.10326437652111053... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,155 | test | C[C@@H]1CNCCN1C(=O)Cn1cnc2c(N)ncnc21 | [M+H]+ | null | null | 276.15673 | 60 | null | null | 53 | 1,084 | 0.095551 | C1CN(CCN1)C2CN(C2)C3=NN4C(=NNC4=O)C=C3 | 0.114144 | [
"C1CN(CCN1)C2CN(C2)C3=NN4C(=NNC4=O)C=C3",
"CC1=C(C(=NN1CC(=O)N2CCN3C=NN=C3C2)C)N",
"CC1=NC(=C2C(=N1)N(N=N2)C(=C)C3CN(CCO3)C)N",
"C1C(CN1)N2C=C(N=N2)C(=O)NCCCN3C=CN=C3",
"CN1C=NN=C1C2CCCN(C2)C(=O)C3=CC(=NN3)N",
"C1CN(CCN1CC(=NO)N)C2=NC3=CC=NN3C=C2",
"C1CN2CNNC2=C3C4=C(C=CN(C4)C(=O)N)NN3C1",
"CC1CN(CCO1... | [
0.11414439976215363,
0.11129085719585419,
0.11118391901254654,
0.10881970077753067,
0.10875514149665833,
0.1080038994550705,
0.10783250629901886,
0.10776359587907791,
0.10728183388710022,
0.10710238665342331,
0.1067391037940979,
0.10510357469320297,
0.10347642004489899,
0.10326692461967468... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,156 | test | C[C@@H]1CNCCN1C(=O)Cn1cnc2c(N)ncnc21 | [M+H]+ | null | null | 276.15673 | 20 | null | null | 974 | 1,084 | -0.028319 | CC1=CC(=NN1)C(=O)N2CCCC(C2)C3=NN=NN3C | 0.062364 | [
"CC1=CC(=NN1)C(=O)N2CCCC(C2)C3=NN=NN3C",
"CC1=NOC(=N1)C23CCCC2CN(C3)C4=NN=NN4C",
"C1=CC=C2C(=C1)C=CN2CCNC(=O)NC3NNNN3",
"CCC1=NC(=NN1)C(=O)NC(C)C2=NN=C3N2CCC3",
"CNC1=NC(=NC(=N1)N(C)C2CCOC2)N3C=CN=C3",
"C1CCC2=NN=C(N2CC1)CNC(=O)NC3=CNN=C3",
"CN1C=NN=C1C2CCCN(C2)C(=O)C3=CC(=NN3)N",
"C1CCN(C1)C2=NC(=NC(... | [
0.06236357241868973,
0.06091829389333725,
0.05756513029336929,
0.05564267560839653,
0.052442193031311035,
0.051757700741291046,
0.05131926387548447,
0.05092023313045502,
0.04995718598365784,
0.0488767996430397,
0.04843112826347351,
0.047998182475566864,
0.04761183261871338,
0.0475513599812... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,157 | test | C[C@@H]1CNCCN1C(=O)Cn1cnc2c(N)ncnc21 | [M+H]+ | null | null | 276.15673 | 45 | null | null | 230 | 1,084 | 0.083778 | CC1=C(C(=NN1CC(=O)N2CCN3C=NN=C3C2)C)N | 0.119257 | [
"CC1=C(C(=NN1CC(=O)N2CCN3C=NN=C3C2)C)N",
"CN1C=NN=C1C2CCCN(C2)C(=O)C3=CC(=NN3)N",
"C1CN(CCN1CCN2C=NC=N2)C(=O)C3=CC=NN3",
"CN(CCN1C=CC=N1)C(=O)C2=NN3CCCNC3=N2",
"CN1C(=CC=N1)C(=O)N2CCCC(C2)C3=NN=NN3C",
"C1CC1C2=C(C(=NN2)C(=O)NCCCN3C=CN=N3)N",
"C1CC2=NC=NN2CC1C(=O)NCCCN3C=CN=N3",
"C1CC2=NC=NN2CC1NC(=O)N... | [
0.1192573606967926,
0.11303377151489258,
0.11105065047740936,
0.10857243090867996,
0.10745524615049362,
0.10702972114086151,
0.1059751957654953,
0.10568846017122269,
0.10511599481105804,
0.10477430373430252,
0.1040932834148407,
0.10391788929700851,
0.1036895215511322,
0.10321333259344101,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,158 | test | CCc1cc(S(=O)(=O)N=S2(=O)CCCC2)ccc1 | [M+H]+ | null | null | 288.07226 | 20 | null | null | 346 | 837 | 0.086038 | C1CNCCC1CS(=O)(=O)CC(=O)C2=CC=CS2 | 0.139808 | [
"C1CNCCC1CS(=O)(=O)CC(=O)C2=CC=CS2",
"CC1=CC(=C(S1)C)C(=O)CN2CCS(=O)(=O)CC2",
"CC1=CC=CC=C1CS(=O)(=O)N2CCS(=O)CC2",
"C1CCC(CC1)CC2=C(N(C(=S)S2)CC(=O)O)O",
"CC1=CC=C(S1)C(=O)CN2CCCS(=O)(=O)CC2",
"CC1=C(C=CC=C1S(=O)(=O)N2CCSCC2)CO",
"CC1=NC(=CS1)CS(=O)CC2(CC2)CC(=O)OC",
"CC1=C(SC(=S)N1)CC(=O)OCC2CCCCO2"... | [
0.13980764150619507,
0.12830540537834167,
0.1276315599679947,
0.1268574446439743,
0.12680642306804657,
0.12642203271389008,
0.12624716758728027,
0.12549740076065063,
0.12533040344715118,
0.12491152435541153,
0.12487677484750748,
0.12437644600868225,
0.12416313588619232,
0.12408655881881714... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,159 | test | CCc1cc(S(=O)(=O)N=S2(=O)CCCC2)ccc1 | [M+H]+ | null | null | 288.07226 | 20 | null | null | 356 | 837 | 0.091217 | C1CNCCC1CS(=O)(=O)CC(=O)C2=CC=CS2 | 0.146393 | [
"C1CNCCC1CS(=O)(=O)CC(=O)C2=CC=CS2",
"C1CSC(N(C1=O)CCSCCO)C2=CC=CO2",
"CC1=NC(=CS1)CS(=O)CC2(CC2)CC(=O)OC",
"C1CS(=O)(=O)CC(N1)CC(=O)CCC2=CSC=C2",
"C1CSCCC1CNS(=O)(=O)C2=CC=CC=C2O",
"CC1=CC=CC=C1CS(=O)(=O)N2CCS(=O)CC2",
"CC1=CC(=C(S1)C)C(=O)CN2CCS(=O)(=O)CC2",
"C1C(C1C2=CC=CC=C2)CNCCSS(=O)(=O)O",
"C... | [
0.14639347791671753,
0.13380548357963562,
0.1329111009836197,
0.1320955455303192,
0.13200198113918304,
0.1319226324558258,
0.13168615102767944,
0.13086368143558502,
0.1298258751630783,
0.1295662671327591,
0.12952017784118652,
0.12853121757507324,
0.1284780651330948,
0.1280549317598343,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,160 | test | CCc1cc(S(=O)(=O)N=S2(=O)CCCC2)ccc1 | [M+H]+ | null | null | 288.07226 | 60 | null | null | 186 | 837 | 0.099309 | C=CC(=O)NCCSSCCCC(=O)OCC#C | 0.155301 | [
"C=CC(=O)NCCSSCCCC(=O)OCC#C",
"C1CSC(N(C1=O)CCSCCO)C2=CC=CO2",
"CC1=NC(=CS1)CS(=O)CC2(CC2)CC(=O)OC",
"CSC1=CC=C(C=C1)NC(=O)OCCOCCS",
"C1CS(=O)(=O)CC1CCCNC(=O)C2=CC=CS2",
"C1CNCCC1CS(=O)(=O)CC(=O)C2=CC=CS2",
"CC(C)(C)OC(=O)OCCSSC1=CC=CC=N1",
"C1CS(=O)CCN1S(=O)(=O)CCC2=CC=CC=C2",
"C1CS(=O)(=O)CC1CCNC(... | [
0.1553012877702713,
0.14076903462409973,
0.13745489716529846,
0.13623978197574615,
0.1307181715965271,
0.1300896406173706,
0.12940846383571625,
0.12834346294403076,
0.12697000801563263,
0.12668149173259735,
0.12637358903884888,
0.1256961077451706,
0.1251416653394699,
0.12427373230457306,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,161 | test | CCc1cc(S(=O)(=O)N=S2(=O)CCCC2)ccc1 | [M+H]+ | null | null | 288.07226 | 30 | null | null | 369 | 837 | 0.113797 | C1CNCCC1CS(=O)(=O)CC(=O)C2=CC=CS2 | 0.164998 | [
"C1CNCCC1CS(=O)(=O)CC(=O)C2=CC=CS2",
"CC1=NC(=CS1)CS(=O)CC2(CC2)CC(=O)OC",
"C1C(C1C2=CC=CC=C2)CNCCSS(=O)(=O)O",
"C1CS(=O)(=O)CC(N1)CC(=O)CCC2=CSC=C2",
"C1CSC(N(C1=O)CCSCCO)C2=CC=CO2",
"CC1=CSC(=N1)CS(=O)CC2(CC2)CC(=O)OC",
"CC1=C(SC(=S)N1)CC(=O)OCC2CCCCO2",
"CNCC1=CC(=CC=C1)SC2CS(=O)(=O)CC2O",
"C1CSC... | [
0.16499832272529602,
0.16242210566997528,
0.16031765937805176,
0.15635699033737183,
0.15529301762580872,
0.15383796393871307,
0.1531255841255188,
0.15285244584083557,
0.15261606872081757,
0.15109816193580627,
0.15094786882400513,
0.15068982541561127,
0.1498306691646576,
0.14974835515022278... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,162 | test | CCc1cc(S(=O)(=O)N=S2(=O)CCCC2)ccc1 | [M+H]+ | null | null | 288.07226 | 20 | null | null | 67 | 837 | 0.071484 | C1CCC(CC1)CC2C(=O)N(C(=S)S2)CC(=O)O | 0.111014 | [
"C1CCC(CC1)CC2C(=O)N(C(=S)S2)CC(=O)O",
"C1CCC(CC1)CC2=C(N(C(=S)S2)CC(=O)O)O",
"CCCCCCCN1C(=O)C2=CSC=C2S1(=O)=O",
"CNCC1=CC=C(C=C1)SC2CS(=O)(=O)CC2O",
"CC(C1=CC=C(C=C1)SC2CS(=O)(=O)CC2O)N",
"CC1=CC(=C(S1)C)C(=O)CN2CCS(=O)(=O)CC2",
"CC1=C(SC(=N1)CC(=O)C2CCCCS2(=O)=O)C",
"CS(=O)(=O)C1=CC=C(C=C1)SC2COCCC2... | [
0.11101388186216354,
0.10825805366039276,
0.10661280155181885,
0.10244908928871155,
0.09995945543050766,
0.09899142384529114,
0.09865869581699371,
0.09185268729925156,
0.09129692614078522,
0.09043947607278824,
0.09036346524953842,
0.0879402607679367,
0.08720093965530396,
0.0865297466516494... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,163 | test | O=C(O)C1CC=CCC1C(=O)N1CCOCC1 | [M+H-H2O]+ | null | null | 222.11247 | 20 | null | null | 1,623 | 7,962 | 0.079102 | OCC(O)C(O)NC(O)c1ccc2c(c1)CC2 | 0.132108 | [
"OCC(O)C(O)NC(O)c1ccc2c(c1)CC2",
"CCNCC(O)COc1ccc2c(c1)OCO2",
"NCC(O)C(O)c1ccc2c(c1)OCCCO2",
"COc1cc(C2NCCO2)cc(OC)c1OC",
"O=C(O)CCc1ccc(N2CCC(O)CC2)o1",
"CC(N)C(O)c1c(O)ccc2c1OCCCO2",
"COC1CC(CO)N(C(=O)c2ccc(C)o2)C1",
"NC(CO)C(O)c1ccc2c(c1)OCCCO2",
"COc1cc(NC2COC2)cc(OC)c1OC",
"CNCC(O)C(O)c1ccc2c... | [
0.1321076601743698,
0.12678095698356628,
0.12642504274845123,
0.12434367835521698,
0.1232650950551033,
0.12268862873315811,
0.12183734774589539,
0.12171916663646698,
0.12096508592367172,
0.12086530029773712,
0.12069476395845413,
0.12058646231889725,
0.12034324556589127,
0.12000927329063416... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,164 | test | O=C(O)C1CC=CCC1C(=O)N1CCOCC1 | [M+H-H2O]+ | null | null | 222.11247 | 20 | null | null | 1,589 | 7,962 | 0.08263 | CCNCC(O)COc1ccc2c(c1)OCO2 | 0.132409 | [
"CCNCC(O)COc1ccc2c(c1)OCO2",
"OCC(O)C(O)NC(O)c1ccc2c(c1)CC2",
"CCOCC(O)CNc1ccc2c(c1)OCO2",
"NCC(O)C(O)c1ccc2c(c1)OCCCO2",
"NC(CCCO)C(O)c1ccc2c(c1)OCO2",
"NC(CO)C(O)c1ccc2c(c1)OCCCO2",
"COc1cc(C2NCCO2)cc(OC)c1OC",
"O=C(O)C1CC1C(=O)N1CCOC2(CCC2)C1",
"COC1CC(CO)N(C(=O)c2ccc(C)o2)C1",
"O=C(O)CCc1ccc(N... | [
0.13240878283977509,
0.13043193519115448,
0.12734170258045197,
0.1264900416135788,
0.12607097625732422,
0.12492230534553528,
0.12482086569070816,
0.12470693141222,
0.1240265816450119,
0.12399780750274658,
0.1238965392112732,
0.12359970808029175,
0.12355954945087433,
0.12340015172958374,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,165 | test | O=C(O)C1CC=CCC1C(=O)N1CCOCC1 | [M+H-H2O]+ | null | null | 222.11247 | 60 | null | null | 1,833 | 7,962 | 0.055234 | O=C(O)c1ccc(NCCC2CCCCO2)o1 | 0.131874 | [
"O=C(O)c1ccc(NCCC2CCCCO2)o1",
"O=C(O)c1ccc(CNCC2CCCCO2)o1",
"O=C(O)c1occc1CNCC1CCCCO1",
"COc1c(CCON)ccc2c1OCCCO2",
"CC(N)C(O)c1c(O)ccc2c1OCCCO2",
"COCc1c(CCON)ccc2c1OCCO2",
"COCc1c(CNOC)ccc2c1OCCO2",
"O=C(O)c1ccoc1CNCC1CCCCO1",
"O=C(O)c1ccccc1NCCCOCCO",
"COc1c(CON)cccc1OC1CCOC1",
"CNCC(O)c1c(O)c... | [
0.13187414407730103,
0.1295229196548462,
0.12372919917106628,
0.12283064424991608,
0.11373261362314224,
0.1122962161898613,
0.11116400361061096,
0.10670175403356552,
0.10472501814365387,
0.10364300012588501,
0.10307192802429199,
0.10261764377355576,
0.10015066713094711,
0.09953709691762924... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,166 | test | O=C(O)C1CC=CCC1C(=O)N1CCOCC1 | [M+H-H2O]+ | null | null | 222.11247 | 30 | null | null | 1,880 | 7,962 | 0.077563 | O=C(O)C1CC1C(=O)N1CCOC2(CCC2)C1 | 0.135752 | [
"O=C(O)C1CC1C(=O)N1CCOC2(CCC2)C1",
"CCOCC(O)CNc1ccc2c(c1)OCO2",
"CCNCC(O)COc1ccc2c(c1)OCO2",
"COCc1ccc(C(=O)N2CCOC(C)C2)o1",
"NC(CCCO)C(O)c1ccc2c(c1)OCO2",
"CN(Cc1ccoc1C(=O)O)C1CCOCC1",
"CC(NCc1ccoc1C(=O)O)C1CCOC1",
"CC(O)(CNC(=O)C1CCCO1)c1ccco1",
"CCOC(=O)CCN1C(=O)C2CCCC2C1=O",
"COCCN(C)Cc1cc2c(c... | [
0.1357516497373581,
0.13298648595809937,
0.13278555870056152,
0.13237681984901428,
0.13179786503314972,
0.13073143362998962,
0.1303505003452301,
0.1299642026424408,
0.12951330840587616,
0.12807707488536835,
0.12782737612724304,
0.12755684554576874,
0.1274672895669937,
0.12676478922367096,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,167 | test | O=C(O)C1CC=CCC1C(=O)N1CCOCC1 | [M+H-H2O]+ | null | null | 222.11247 | 20 | null | null | 1,953 | 7,962 | 0.049834 | COCc1ccc(C(=O)N2CCOC(C)C2)o1 | 0.125886 | [
"COCc1ccc(C(=O)N2CCOC(C)C2)o1",
"CC(=O)OC(=O)OC1=CCNC12CCCCC2",
"CCOC(=O)C(NC(=O)OC)C1CC2=CC2C1",
"CNC(=O)OC1OC(=O)C2C3CCC(CC3)C12",
"COc1c(NC(C)C)cc2c(c1OC)OCO2",
"NC(CCCO)C(O)c1ccc2c(c1)OCO2",
"CC(NCc1occc1C(=O)O)C1CCOC1",
"CC(C)C1(C)OC(=O)C(=C2CCCN2)C(=O)O1",
"COC(OC)C(C)Nc1ccc2c(c1)OCO2",
"Cc1... | [
0.12588602304458618,
0.12213445454835892,
0.11926601827144623,
0.1166500449180603,
0.11495502293109894,
0.11253231018781662,
0.11168572306632996,
0.1116311103105545,
0.10937763750553131,
0.10926469415426254,
0.10895608365535736,
0.10831739753484726,
0.1072230339050293,
0.10708880424499512,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,168 | test | O=C(O)C1CC=CCC1C(=O)N1CCOCC1 | [M+H]+ | null | null | 240.12303 | 20 | null | null | 1,722 | 7,962 | 0.081614 | CCNCC(O)COc1ccc2c(c1)OCO2 | 0.138027 | [
"CCNCC(O)COc1ccc2c(c1)OCO2",
"CCOC(=O)C(NC(=O)OC)C1CC2=CC2C1",
"COc1cc2c(cc1OC)C(O)N(C)C(O)C2",
"CNCC(O)C(O)c1cc2c(cc1C)OCO2",
"COC1CCC(NCc2ccoc2C(=O)O)C1",
"COC1CCC(NCc2ccc(C(=O)O)o2)C1",
"CC(C)C1(C)OC(=O)C(=C2CCCN2)C(=O)O1",
"COc1cc(C2NCCO2)cc(OC)c1OC",
"COC1(CNCc2ccoc2C(=O)O)CCC1",
"COc1cc2c(c(... | [
0.13802705705165863,
0.13585060834884644,
0.1334216147661209,
0.1331738382577896,
0.13263745605945587,
0.13244062662124634,
0.1323816180229187,
0.1314721703529358,
0.13123461604118347,
0.13067841529846191,
0.13064011931419373,
0.13035711646080017,
0.13022641837596893,
0.1301960051059723,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,169 | test | O=C(O)C1CC=CCC1C(=O)N1CCOCC1 | [M+H]+ | null | null | 240.12303 | 20 | null | null | 1,673 | 7,962 | 0.071807 | CCOC(=O)C(NC(=O)OC)C1CC2C3C1C23 | 0.132193 | [
"CCOC(=O)C(NC(=O)OC)C1CC2C3C1C23",
"COC1(OC)C=CC(=O)C2C3CCCN3OC21",
"COc1c(C(C)(C)N)cc2c(c1OC)OCO2",
"COC(=O)N1C=C(C)C2CC1OC(=O)C2(C)C",
"CC1(C)C(C(=O)ON2C(=O)CCC2=O)C1(C)C",
"CCOC(=O)C(NC(=O)OC)C1CC2=CC2C1",
"COc1cc2c(c(OC)c1OC)C(O)C(N)C2",
"CCNCC(O)COc1ccc2c(c1)OCO2",
"CONC1c2c(OC)cc(OC)cc2OC1C",
... | [
0.13219262659549713,
0.13171669840812683,
0.13099974393844604,
0.12829625606536865,
0.12802588939666748,
0.12771075963974,
0.12717552483081818,
0.12583443522453308,
0.12578262388706207,
0.12449264526367188,
0.12442786991596222,
0.12424708902835846,
0.12399907410144806,
0.12398549914360046,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,170 | test | O=C(O)C1CC=CCC1C(=O)N1CCOCC1 | [M+H]+ | null | null | 240.12303 | 60 | null | null | 1,182 | 7,962 | 0.093693 | CC(N)C(O)c1c(O)ccc2c1OCCCO2 | 0.156352 | [
"CC(N)C(O)c1c(O)ccc2c1OCCCO2",
"O=C(O)c1ccc(NCCC2CCCCO2)o1",
"O=C(O)c1ccc(CNCC2CCCCO2)o1",
"OCC(O)C(O)NC(O)c1ccc2c(c1)CC2",
"O=C(O)c1occc1CNCC1CCCCO1",
"CNCC(O)c1c(O)ccc2c1OCCCO2",
"CC1C(CO)OC(n2ccc(O)cc2=O)C1C",
"COC1COC(Oc2ccc(N)cc2)C(O)C1",
"COc1c(CCON)ccc2c1OCCCO2",
"CNCC(O)C(O)c1ccc2c(c1)OCCO... | [
0.15635183453559875,
0.15254783630371094,
0.15190637111663818,
0.14953288435935974,
0.1488463282585144,
0.1455267369747162,
0.14539140462875366,
0.14288920164108276,
0.14278143644332886,
0.14170347154140472,
0.14100664854049683,
0.14094160497188568,
0.14056527614593506,
0.14026735723018646... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,171 | test | O=C(O)C1CC=CCC1C(=O)N1CCOCC1 | [M+H]+ | null | null | 240.12303 | 15 | null | null | 2,295 | 7,962 | 0.026101 | CC(=O)OC(=O)OC1=CCNC12CCCCC2 | 0.120235 | [
"CC(=O)OC(=O)OC1=CCNC12CCCCC2",
"CCCC12COC(c3ncoc3C)(OC1)OC2",
"CNC(=O)OC1OC(=O)C2C3CCC(CC3)C12",
"CNC(=O)OC1OC=C(C)C2CC3OC3(C)C12",
"COCc1ccc(C(=O)N2CCOC(C)C2)o1",
"COc1c(NC(C)C)cc2c(c1OC)OCO2",
"CCOC(=O)C(NC(=O)OC)C1CC2C3C1C23",
"CCOC(=O)C(NC(=O)OC)C1CC2=CC2C1",
"COc1c(C(C)(C)N)cc2c(c1OC)OCO2",
... | [
0.12023501098155975,
0.11716093868017197,
0.11472806334495544,
0.11016647517681122,
0.11012127250432968,
0.10866885632276535,
0.1085713654756546,
0.10776259005069733,
0.104739248752594,
0.10088149458169937,
0.10071054100990295,
0.10062819719314575,
0.10013975948095322,
0.0999499037861824,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,172 | test | O=C(O)C1CC=CCC1C(=O)N1CCOCC1 | [M+H]+ | null | null | 240.12303 | 20 | null | null | 1,858 | 7,962 | 0.042032 | CC(=O)OC(=O)OC1=CCNC12CCCCC2 | 0.128754 | [
"CC(=O)OC(=O)OC1=CCNC12CCCCC2",
"COCc1ccc(C(=O)N2CCOC(C)C2)o1",
"CCOC(=O)C(NC(=O)OC)C1CC2=CC2C1",
"COc1c(NC(C)C)cc2c(c1OC)OCO2",
"CCCC12COC(c3ncoc3C)(OC1)OC2",
"CNC(=O)OC1OC(=O)C2C3CCC(CC3)C12",
"COc1c(C(C)(C)N)cc2c(c1OC)OCO2",
"CCOC(=O)C(NC(=O)OC)C1CC2C3C1C23",
"Cc1oc(CN2CCOC(C)C2)cc1C(=O)O",
"CN... | [
0.12875433266162872,
0.12453673779964447,
0.12380398064851761,
0.12207096815109253,
0.12195964902639389,
0.12133240699768066,
0.11756850779056549,
0.11703459918498993,
0.11596579104661942,
0.11596350371837616,
0.11396575719118118,
0.11388736963272095,
0.1122259572148323,
0.1116750240325927... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,173 | test | CCOC(=O)[C@@](C)(N)Cc1cc(O)c(O)cc1 | [M-H]- | null | null | 238.10848 | 20 | null | null | 4,584 | 7,963 | 0.074908 | O=C(O)c1occc1CNCC1CCCCO1 | 0.161847 | [
"O=C(O)c1occc1CNCC1CCCCO1",
"O=C(O)c1ccoc1CNCC1CCCCO1",
"O=C(CCN1CCOCC1)OCc1ccco1",
"COc1cc(CCON)ccc1OC1COC1",
"O=C(NCC(O)c1ccco1)C1CCCOC1",
"O=C(NCC(O)C1CCOCC1)c1ccco1",
"CC1(C)Cc2cccc(O)c2O1.COC(N)=O",
"O=C(O)CN(Cc1ccco1)CC1CCCO1",
"O=C(NCC(O)COCC1CC1)c1ccco1",
"COc1ccc(CCON)cc1OC1COC1",
"O=C(... | [
0.16184741258621216,
0.15623709559440613,
0.1535213738679886,
0.15089082717895508,
0.14965954422950745,
0.14752259850502014,
0.14644809067249298,
0.14574584364891052,
0.145566925406456,
0.1449315845966339,
0.14425508677959442,
0.1438145935535431,
0.1436493843793869,
0.14339280128479004,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,174 | test | CCOC(=O)[C@@](C)(N)Cc1cc(O)c(O)cc1 | [M-H]- | null | null | 238.10848 | 20 | null | null | 4,866 | 7,963 | 0.052544 | O=C(O)c1ccoc1CNCC1CCCCO1 | 0.148748 | [
"O=C(O)c1ccoc1CNCC1CCCCO1",
"O=C(O)c1occc1CNCC1CCCCO1",
"O=C(CCN1CCOCC1)OCc1ccco1",
"O=CCCCCCC1(c2ncco2)OCCO1",
"O=C(O)c1ccoc1CNCC1CCOCC1",
"O=C(NCC(O)c1ccco1)C1CCCOC1",
"O=CCCCCCC1(c2ccon2)OCCO1",
"O=C(O)CN(Cc1ccco1)CC1CCCO1",
"O=C(COCC1CC1)NCC(O)c1ccco1",
"O=C(O)c1ccoc1CNCC1CCCOC1",
"O=C(NCC(O... | [
0.14874841272830963,
0.14541161060333252,
0.13986264169216156,
0.1373363882303238,
0.1364547312259674,
0.13586574792861938,
0.13570696115493774,
0.1354278326034546,
0.13320115208625793,
0.13148553669452667,
0.130313903093338,
0.13025754690170288,
0.12877582013607025,
0.1281779408454895,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,175 | test | CCOC(=O)[C@@](C)(N)Cc1cc(O)c(O)cc1 | [M-H]- | null | null | 238.10848 | 60 | null | null | 4,192 | 7,963 | 0.062987 | COC(=O)c1cccc(OCCCCCO)n1 | 0.16462 | [
"COC(=O)c1cccc(OCCCCCO)n1",
"CC(=NO)c1ccccc1OCCOCCO",
"COCCOCOc1cccc(CCC=O)n1",
"COCCCOCCOc1ncccc1C=O",
"O=C(O)c1ccoc1CNCC1CCCCO1",
"O=C(O)c1occc1CNCC1CCCCO1",
"CCCOCCOc1ccc(N)cc1C(=O)O",
"O=C(O)c1ccccc1NCCCOCCO",
"CCCOCCOc1c(N)cccc1C(=O)O",
"COCCCCOc1ccc(N)cc1C(=O)O",
"COCCCCOc1c(N)cccc1C(=O)O"... | [
0.16462042927742004,
0.16120752692222595,
0.1606021225452423,
0.15978774428367615,
0.1590256541967392,
0.15839937329292297,
0.15803080797195435,
0.15777048468589783,
0.15759602189064026,
0.15719859302043915,
0.15667304396629333,
0.15642134845256805,
0.15569069981575012,
0.15503209829330444... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,176 | test | CCOC(=O)[C@@](C)(N)Cc1cc(O)c(O)cc1 | [M-H]- | null | null | 238.10848 | 30 | null | null | 4,454 | 7,963 | 0.065748 | COC(=O)c1cccc(OCCCCCO)n1 | 0.165675 | [
"COC(=O)c1cccc(OCCCCCO)n1",
"O=C(O)c1occc1CNCC1CCCCO1",
"O=C(O)c1ccoc1CNCC1CCCCO1",
"CC(=NO)c1ccccc1OCCOCCO",
"COCCOCOc1cccc(CCC=O)n1",
"COCCCOCCOc1ncccc1C=O",
"O=C(O)c1ccccc1NCCCOCCO",
"CCCOCCOc1c(N)cccc1C(=O)O",
"CCCOCCOc1ccc(N)cc1C(=O)O",
"COCCCCOc1c(N)cccc1C(=O)O",
"COCCCOCCOc1cncc(C=O)c1",
... | [
0.16567499935626984,
0.16544584929943085,
0.16438037157058716,
0.16197887063026428,
0.16039912402629852,
0.15915465354919434,
0.15890628099441528,
0.15774819254875183,
0.15740592777729034,
0.15693312883377075,
0.15682706236839294,
0.15672017633914948,
0.15667086839675903,
0.156084120273590... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,177 | test | CCOC(=O)[C@@](C)(N)Cc1cc(O)c(O)cc1 | [M-H]- | null | null | 238.10848 | 20 | null | null | 5,114 | 7,963 | 0.048574 | O=C(O)c1ccoc1CNCC1CCCCO1 | 0.147935 | [
"O=C(O)c1ccoc1CNCC1CCCCO1",
"O=C(O)c1occc1CNCC1CCCCO1",
"O=C(CCN1CCOCC1)OCc1ccco1",
"O=CCCCCCC1(c2ncco2)OCCO1",
"O=CCCCCCC1(c2ccon2)OCCO1",
"O=C(O)c1ccoc1CNCC1CCOCC1",
"O=C(NCC(O)c1ccco1)C1CCCOC1",
"O=C(O)CN(Cc1ccco1)CC1CCCO1",
"O=C(COCC1CC1)NCC(O)c1ccco1",
"O=C(O)c1ccoc1CNCC1CCCOC1",
"O=C(O)c1o... | [
0.14793533086776733,
0.14483016729354858,
0.1388084590435028,
0.13826334476470947,
0.13670945167541504,
0.13669802248477936,
0.13583752512931824,
0.1354711949825287,
0.1339849978685379,
0.13130414485931396,
0.13051727414131165,
0.129323348402977,
0.1292867660522461,
0.12826767563819885,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,178 | test | CCOC(=O)[C@@](C)(N)Cc1cc(O)c(O)cc1 | [M+H]+ | null | null | 240.12303 | 20 | null | null | 6,271 | 7,963 | 0.014665 | COc1cc2c(cc1OC)C(O)N(C)C(O)C2 | 0.123592 | [
"COc1cc2c(cc1OC)C(O)N(C)C(O)C2",
"CCNCC(O)COc1ccc2c(c1)OCO2",
"CN(Cc1ccc2c(c1)OCO2)CC(O)CO",
"COc1cc2c(c(OC)c1OC)CC(N)C2O",
"Cc1cc2c(cc1N(C)C(CO)CO)OCO2",
"CN(Cc1ccc2c(c1)OCO2)C(CO)CO",
"CC1CCN(Cc2ccc(C(=O)O)o2)C1CO",
"Cc1cc2c(cc1CNCC(O)CO)OCO2",
"COc1cc2c(c(OC)c1OC)C(O)C(N)C2",
"CC(C)(CO)NCc1cc2c... | [
0.12359151989221573,
0.1206401139497757,
0.12046662718057632,
0.12031394243240356,
0.1193760558962822,
0.11783206462860107,
0.11749347299337387,
0.11715121567249298,
0.11666239798069,
0.11639562994241714,
0.1163172796368599,
0.11565889418125153,
0.11555679142475128,
0.11552929878234863,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,179 | test | CCOC(=O)[C@@](C)(N)Cc1cc(O)c(O)cc1 | [M+H]+ | null | null | 240.12303 | 20 | null | null | 7,277 | 7,963 | -0.008751 | COC1(OC)C=CC(=O)C2C3CCCN3OC21 | 0.12028 | [
"COC1(OC)C=CC(=O)C2C3CCCN3OC21",
"COCC(C)NCc1cc2c(cc1O)OCO2",
"COCCN(C)Cc1cc2c(cc1O)OCO2",
"CC(CCO)NCc1cc2c(cc1O)OCO2",
"Cc1cc2c(cc1N(C)C(CO)CO)OCO2",
"COc1c(C(C)(C)N)cc2c(c1OC)OCO2",
"CC(C)=C1C(=O)N2CC3OC(C)OCC3OC12",
"CN(C)CCOc1cc2c(cc1CO)OCO2",
"COc1c(NC(C)C)cc2c(c1OC)OCO2",
"COc1cc2c(cc1C(O)C(... | [
0.12027992308139801,
0.11553537100553513,
0.1145339161157608,
0.1116783618927002,
0.1103849709033966,
0.1091136485338211,
0.10859067738056183,
0.10855911672115326,
0.10813143104314804,
0.10729317367076874,
0.10612349957227707,
0.1054961085319519,
0.10460379719734192,
0.10458600521087646,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,180 | test | CCOC(=O)[C@@](C)(N)Cc1cc(O)c(O)cc1 | [M+H]+ | null | null | 240.12303 | 60 | null | null | 6,750 | 7,963 | 0.032981 | COCCN(C)Cc1cc2c(cc1O)OCO2 | 0.16219 | [
"COCCN(C)Cc1cc2c(cc1O)OCO2",
"CC(C)(CO)NCc1cc2c(cc1O)OCO2",
"CCNCC(O)COc1ccc2c(c1)OCO2",
"CN(Cc1ccoc1C(=O)O)C1CCOCC1",
"COCC(C)NCc1cc2c(cc1O)OCO2",
"OCCN(CCO)Cc1ccc2c(c1)OCO2",
"CNCC(O)COCc1ccc2c(c1)OCO2",
"O=C(O)C1CC1C(=O)N1CCOC2(CCC2)C1",
"CC(CCO)NCc1cc2c(cc1O)OCO2",
"CCOCCNCc1cc2c(cc1O)OCO2",
... | [
0.16219022870063782,
0.15386700630187988,
0.15381351113319397,
0.1526975929737091,
0.15207695960998535,
0.15153571963310242,
0.151422381401062,
0.1505609154701233,
0.15045224130153656,
0.150315523147583,
0.15007859468460083,
0.1498444825410843,
0.14923825860023499,
0.14920805394649506,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,181 | test | CCOC(=O)[C@@](C)(N)Cc1cc(O)c(O)cc1 | [M+H]+ | null | null | 240.12303 | 15 | null | null | 6,806 | 7,963 | -0.020661 | COC1(OC)C=CC(=O)C2C3CCCN3OC21 | 0.092306 | [
"COC1(OC)C=CC(=O)C2C3CCCN3OC21",
"CNC(=O)OC1OC(=O)C2C3CCC(CC3)C12",
"CCCC12COC(c3ncoc3C)(OC1)OC2",
"CCOc1oc(C2CCCCC2)nc1C(=O)O",
"CCOC(=O)c1[nH]cc2c1COC(C)(C)OC2",
"CCOc1oc(CC2CCCC2)nc1C(=O)O",
"CCOC(=O)c1oc(C2(C)CCCO2)nc1C",
"CNC(=O)OC1OC=C(C)C2CC3OC3(C)C12",
"COc1c(NC(C)C)cc2c(c1OC)OCO2",
"CCOc1... | [
0.09230645000934601,
0.08442036807537079,
0.08403109759092331,
0.08189801871776581,
0.0817166119813919,
0.08120788633823395,
0.08089467883110046,
0.08072000741958618,
0.08070236444473267,
0.08021914958953857,
0.07736265659332275,
0.07509828358888626,
0.07412365823984146,
0.0734732151031494... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,182 | test | CCOC(=O)[C@@](C)(N)Cc1cc(O)c(O)cc1 | [M+H]+ | null | null | 240.12303 | 20 | null | null | 6,784 | 7,963 | -0.012551 | COC1(OC)C=CC(=O)C2C3CCCN3OC21 | 0.098517 | [
"COC1(OC)C=CC(=O)C2C3CCCN3OC21",
"COc1cc2c(cc1OC)C(O)N(C)C(O)C2",
"CCOC(=O)c1[nH]cc2c1COC(C)(C)OC2",
"COc1c(NC(C)C)cc2c(c1OC)OCO2",
"CCOc1oc(C2CCCCC2)nc1C(=O)O",
"C=C(C)C(=O)NC(CC(=O)OC)C(=O)C(=C)C",
"CCOc1oc(CC2CCCC2)nc1C(=O)O",
"CNC(=O)OC1OC(=O)C2C3CCC(CC3)C12",
"CCOc1oc(C2(C)CCCC2)nc1C(=O)O",
"... | [
0.0985170304775238,
0.08946318924427032,
0.0893283262848854,
0.08822525292634964,
0.08803965896368027,
0.08755044639110565,
0.08729448914527893,
0.08544501662254333,
0.08519962430000305,
0.08460898697376251,
0.08426394313573837,
0.08414731174707413,
0.08403348922729492,
0.08360367268323898... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,183 | test | CCOC(=O)[C@@](C)(N)Cc1cc(O)c(O)cc1 | [M+H]+ | null | null | 240.12303 | 60 | null | null | 6,757 | 7,963 | 0.032797 | COCCN(C)Cc1cc2c(cc1O)OCO2 | 0.162202 | [
"COCCN(C)Cc1cc2c(cc1O)OCO2",
"CC(C)(CO)NCc1cc2c(cc1O)OCO2",
"CCNCC(O)COc1ccc2c(c1)OCO2",
"CN(Cc1ccoc1C(=O)O)C1CCOCC1",
"COCC(C)NCc1cc2c(cc1O)OCO2",
"OCCN(CCO)Cc1ccc2c(c1)OCO2",
"CNCC(O)COCc1ccc2c(c1)OCO2",
"O=C(O)C1CC1C(=O)N1CCOC2(CCC2)C1",
"CC(CCO)NCc1cc2c(cc1O)OCO2",
"CCOCCNCc1cc2c(cc1O)OCO2",
... | [
0.1622018814086914,
0.15380065143108368,
0.15367484092712402,
0.15261539816856384,
0.15205921232700348,
0.15146222710609436,
0.1512652337551117,
0.15043948590755463,
0.15043017268180847,
0.15023401379585266,
0.14986924827098846,
0.1497974544763565,
0.14909771084785461,
0.1490761786699295,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,184 | test | CCOC(=O)[C@@](C)(N)Cc1cc(O)c(O)cc1 | [M+H]+ | null | null | 240.12303 | 15 | null | null | 6,802 | 7,963 | -0.02114 | COC1(OC)C=CC(=O)C2C3CCCN3OC21 | 0.092267 | [
"COC1(OC)C=CC(=O)C2C3CCCN3OC21",
"CNC(=O)OC1OC(=O)C2C3CCC(CC3)C12",
"CCCC12COC(c3ncoc3C)(OC1)OC2",
"CCOc1oc(C2CCCCC2)nc1C(=O)O",
"CCOC(=O)c1[nH]cc2c1COC(C)(C)OC2",
"CCOc1oc(CC2CCCC2)nc1C(=O)O",
"CCOC(=O)c1oc(C2(C)CCCO2)nc1C",
"COc1c(NC(C)C)cc2c(c1OC)OCO2",
"CCOc1oc(C2(C)CCCC2)nc1C(=O)O",
"CNC(=O)O... | [
0.0922669768333435,
0.08430589735507965,
0.08415935933589935,
0.0823114812374115,
0.081769198179245,
0.08163726329803467,
0.08096465468406677,
0.08065985143184662,
0.08060291409492493,
0.08036813139915466,
0.07687395066022873,
0.075149767100811,
0.07428145408630371,
0.07341337203979492,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,185 | test | CCOC(=O)[C@@](C)(N)Cc1cc(O)c(O)cc1 | [M+H]+ | null | null | 240.12303 | 20 | null | null | 6,782 | 7,963 | -0.012515 | COC1(OC)C=CC(=O)C2C3CCCN3OC21 | 0.098512 | [
"COC1(OC)C=CC(=O)C2C3CCCN3OC21",
"COc1cc2c(cc1OC)C(O)N(C)C(O)C2",
"CCOC(=O)c1[nH]cc2c1COC(C)(C)OC2",
"COc1c(NC(C)C)cc2c(c1OC)OCO2",
"CCOc1oc(C2CCCCC2)nc1C(=O)O",
"C=C(C)C(=O)NC(CC(=O)OC)C(=O)C(=C)C",
"CCOc1oc(CC2CCCC2)nc1C(=O)O",
"CNC(=O)OC1OC(=O)C2C3CCC(CC3)C12",
"CCOc1oc(C2(C)CCCC2)nc1C(=O)O",
"... | [
0.09851248562335968,
0.08957630395889282,
0.08934638649225235,
0.08820241689682007,
0.088072769343853,
0.08759096264839172,
0.08732567727565765,
0.0854099839925766,
0.0852237343788147,
0.08458690345287323,
0.08425407856702805,
0.08413536846637726,
0.08404679596424103,
0.0836249589920044,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,186 | test | COc1cc(=O)oc(C(NC(C)=O)C(C)C)c1 | [M+FA]- | null | null | 284.11396 | 20 | null | null | 1,269 | 7,963 | 0.015885 | COc1c(CCON)ccc2c1OCCCO2 | 0.082029 | [
"COc1c(CCON)ccc2c1OCCCO2",
"O=C(O)c1ccc(NCCC2CCCCO2)o1",
"O=C(O)c1ccc(CNCC2CCCCO2)o1",
"COCc1c(CCON)ccc2c1OCCO2",
"CC(C)c1nc(C2CCCCO2)c(C(=O)O)o1",
"CC(CCc1cc(CO)c(O)c(CO)c1)N=O",
"COCc1c(CNOC)ccc2c1OCCO2",
"COC(=O)c1ccc(C2(O)CCCNCC2)o1",
"CC(N)C(O)c1c(O)ccc2c1OCCCO2",
"CC(CCc1cc(CO)c(O)c(CO)c1)=N... | [
0.08202854543924332,
0.08018741011619568,
0.07517170906066895,
0.07175406068563461,
0.06668491661548615,
0.06637230515480042,
0.06456772238016129,
0.06328358501195908,
0.06319320946931839,
0.06006070598959923,
0.057868607342243195,
0.057593800127506256,
0.05733446031808853,
0.0563745200634... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,187 | test | COc1cc(=O)oc(C(NC(C)=O)C(C)C)c1 | [M+FA]- | null | null | 284.11396 | 20 | null | null | 1,575 | 7,963 | 0.013274 | O=C(O)c1ccc(NCCC2CCCCO2)o1 | 0.081672 | [
"O=C(O)c1ccc(NCCC2CCCCO2)o1",
"COc1c(CCON)ccc2c1OCCCO2",
"O=C(O)c1ccc(CNCC2CCCCO2)o1",
"COCc1c(CCON)ccc2c1OCCO2",
"CC(CCc1cc(CO)c(O)c(CO)c1)N=O",
"CC(C)c1nc(C2CCCCO2)c(C(=O)O)o1",
"COCc1c(CNOC)ccc2c1OCCO2",
"COC(=O)c1ccc(C2(O)CCCNCC2)o1",
"CC(N)C(O)c1c(O)ccc2c1OCCCO2",
"CC(CCc1cc(CO)c(O)c(CO)c1)=N... | [
0.08167170733213425,
0.08083328604698181,
0.07672923803329468,
0.07013775408267975,
0.0659114271402359,
0.06396795064210892,
0.06358803808689117,
0.06248757615685463,
0.06147318333387375,
0.0589500367641449,
0.05870838835835457,
0.05708901584148407,
0.05399198830127716,
0.05391565710306167... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,188 | test | COc1cc(=O)oc(C(NC(C)=O)C(C)C)c1 | [M+FA]- | null | null | 284.11396 | 60 | null | null | 1,631 | 7,963 | 0.013199 | O=C(O)c1ccc(NCCC2CCCCO2)o1 | 0.082335 | [
"O=C(O)c1ccc(NCCC2CCCCO2)o1",
"COc1c(CCON)ccc2c1OCCCO2",
"O=C(O)c1ccc(CNCC2CCCCO2)o1",
"COCc1c(CCON)ccc2c1OCCO2",
"CC(CCc1cc(CO)c(O)c(CO)c1)N=O",
"COCc1c(CNOC)ccc2c1OCCO2",
"CC(C)c1nc(C2CCCCO2)c(C(=O)O)o1",
"COC(=O)c1ccc(C2(O)CCCNCC2)o1",
"CC(N)C(O)c1c(O)ccc2c1OCCCO2",
"O=C(O)c1occc1CNCC1CCCCO1",
... | [
0.0823352187871933,
0.08142713457345963,
0.07746865600347519,
0.07066573947668076,
0.0661880299448967,
0.06425195932388306,
0.06368332356214523,
0.06263603270053864,
0.06149290129542351,
0.05932047963142395,
0.05916033685207367,
0.057538311928510666,
0.05436474084854126,
0.0538790524005889... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,189 | test | COc1cc(=O)oc(C(NC(C)=O)C(C)C)c1 | [M+FA]- | null | null | 284.11396 | 15 | null | null | 1,511 | 7,963 | 0.012982 | O=C(O)c1ccc(NCCC2CCCCO2)o1 | 0.080495 | [
"O=C(O)c1ccc(NCCC2CCCCO2)o1",
"COc1c(CCON)ccc2c1OCCCO2",
"O=C(O)c1ccc(CNCC2CCCCO2)o1",
"COCc1c(CCON)ccc2c1OCCO2",
"CC(CCc1cc(CO)c(O)c(CO)c1)N=O",
"CC(C)c1nc(C2CCCCO2)c(C(=O)O)o1",
"COCc1c(CNOC)ccc2c1OCCO2",
"COC(=O)c1ccc(C2(O)CCCNCC2)o1",
"CC(N)C(O)c1c(O)ccc2c1OCCCO2",
"CC(CCc1cc(CO)c(O)c(CO)c1)=N... | [
0.08049549162387848,
0.08002761751413345,
0.0755365788936615,
0.06939392536878586,
0.0653834417462349,
0.06319074332714081,
0.06279365718364716,
0.06159941479563713,
0.060581695288419724,
0.05848987028002739,
0.0574057400226593,
0.056182894855737686,
0.05332303047180176,
0.0529500320553779... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,190 | test | COc1cc(=O)oc(C(NC(C)=O)C(C)C)c1 | [M+FA]- | null | null | 284.11396 | 20 | null | null | 1,527 | 7,963 | 0.01318 | O=C(O)c1ccc(NCCC2CCCCO2)o1 | 0.081025 | [
"O=C(O)c1ccc(NCCC2CCCCO2)o1",
"COc1c(CCON)ccc2c1OCCCO2",
"O=C(O)c1ccc(CNCC2CCCCO2)o1",
"COCc1c(CCON)ccc2c1OCCO2",
"CC(CCc1cc(CO)c(O)c(CO)c1)N=O",
"CC(C)c1nc(C2CCCCO2)c(C(=O)O)o1",
"COCc1c(CNOC)ccc2c1OCCO2",
"COC(=O)c1ccc(C2(O)CCCNCC2)o1",
"CC(N)C(O)c1c(O)ccc2c1OCCCO2",
"CC(CCc1cc(CO)c(O)c(CO)c1)=N... | [
0.08102530241012573,
0.08054354786872864,
0.07608461380004883,
0.06989383697509766,
0.06563390046358109,
0.06362201273441315,
0.06330032646656036,
0.062021877616643906,
0.06103059649467468,
0.05876687914133072,
0.05795019865036011,
0.0566866360604763,
0.0537327341735363,
0.0533224605023860... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,191 | test | COc1cc(=O)oc(C(NC(C)=O)C(C)C)c1 | [M+H]+ | null | null | 240.12303 | 20 | null | null | 3,558 | 7,963 | 0.060286 | COc1cc2c(c(OC)c1OC)CC(N)C2O | 0.177313 | [
"COc1cc2c(c(OC)c1OC)CC(N)C2O",
"CC1CCN(Cc2ccc(C(=O)O)o2)C1CO",
"COC1=CC2=C1N(CC(OC)OC)C=CC2O",
"CC1CN(Cc2ccc(C(=O)O)o2)CC(C)O1",
"COc1cc(C2NCCO2)cc(OC)c1OC",
"CN(Cc1ccc2c(c1)OCO2)CC(O)CO",
"COc1ccc(C2OCC(CN)O2)cc1OC",
"CONC1c2c(OC)cc(OC)cc2OC1C",
"COC1CCN(Cc2cc(C(=O)O)oc2C)C1",
"COc1ccc(C2COC(CN)O... | [
0.17731285095214844,
0.16938938200473785,
0.16934515535831451,
0.16830426454544067,
0.16823136806488037,
0.16782845556735992,
0.1675911843776703,
0.16752199828624725,
0.16692721843719482,
0.16678690910339355,
0.16534611582756042,
0.1651543229818344,
0.16502457857131958,
0.16489198803901672... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,192 | test | COc1cc(=O)oc(C(NC(C)=O)C(C)C)c1 | [M+H]+ | null | null | 240.12303 | 20 | null | null | 2,339 | 7,963 | 0.013825 | CC1(C)OCC2OC3CCC4=NOC(C2O1)C43 | 0.133291 | [
"CC1(C)OCC2OC3CCC4=NOC(C2O1)C43",
"CNC(=O)OC1OC=C(C)C2CC3OC3(C)C12",
"COC1(OC)C=CC(=O)C2C3CCCN3OC21",
"COc1c(C(C)(C)N)cc2c(c1OC)OCO2",
"CC(C)=C1C(=O)N2CC3OC(C)OCC3OC12",
"CC(C)(C)ON1C(=O)C12C=CC(C)(C(=O)O)C2",
"CCOC(=O)C(NC(=O)OC)C1CC2C3C1C23",
"CON1OOOC12C1CC3CC4CC2CC34C1",
"COC(=O)C1=CCN2CC3OC(C)(... | [
0.13329070806503296,
0.12983845174312592,
0.12970468401908875,
0.1205124706029892,
0.12006586790084839,
0.11889366060495377,
0.11777454614639282,
0.11748793721199036,
0.11690381169319153,
0.11429829150438309,
0.11319941282272339,
0.11113271862268448,
0.11045493185520172,
0.1095880120992660... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,193 | test | COc1cc(=O)oc(C(NC(C)=O)C(C)C)c1 | [M+H]+ | null | null | 240.12303 | 60 | null | null | 6,590 | 7,963 | 0.05136 | CCNCC(O)COc1ccc2c(c1)OCO2 | 0.160758 | [
"CCNCC(O)COc1ccc2c(c1)OCO2",
"CNCC(O)COCc1ccc2c(c1)OCO2",
"OCC(O)CNCCc1ccc2c(c1)OCO2",
"OCCNCCOc1cccc2c1OCCO2",
"OCCN(CCO)Cc1ccc2c(c1)OCO2",
"COC1CN(Cc2ccc(C=O)o2)CC1OC",
"CC1CN(Cc2ccc(C=O)o2)CC(CO)O1",
"COCC(O)CNCc1ccc2c(c1)OCO2",
"CN(CCO)CC(O)c1ccc2c(c1)OCO2",
"CN(Cc1ccc2c(c1)OCO2)CC(O)CO",
"O... | [
0.16075824201107025,
0.15677215158939362,
0.15347495675086975,
0.15342053771018982,
0.15312635898590088,
0.15277601778507233,
0.15132686495780945,
0.1509707272052765,
0.15089714527130127,
0.15051281452178955,
0.1503225862979889,
0.1494690477848053,
0.14907306432724,
0.14864464104175568,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,194 | test | COc1cc(=O)oc(C(NC(C)=O)C(C)C)c1 | [M+H]+ | null | null | 240.12303 | 15 | null | null | 5,159 | 7,963 | -0.011282 | CCCC12COC(c3ncoc3C)(OC1)OC2 | 0.096676 | [
"CCCC12COC(c3ncoc3C)(OC1)OC2",
"CNC(=O)OC1OC=C(C)C2CC3OC3(C)C12",
"CNC(=O)OC1OC(=O)C2C3CCC(CC3)C12",
"COC1(OC)C=CC(=O)C2C3CCCN3OC21",
"CCOC(=O)C(NC(=O)OC)C1CC2C3C1C23",
"CCOC(=O)c1oc(C2(C)CCCO2)nc1C",
"COc1c(NC(C)C)cc2c(c1OC)OCO2",
"CCOC(=O)C1([N+](=O)[O-])C2(CCC2)C12CCC2",
"CCOC(=O)c1[nH]cc2c1COC(C... | [
0.09667624533176422,
0.09215529263019562,
0.09204478561878204,
0.08900512754917145,
0.08470579236745834,
0.08136560022830963,
0.08051133155822754,
0.07962999492883682,
0.07617130130529404,
0.0757673978805542,
0.07539736479520798,
0.07425551116466522,
0.07412327826023102,
0.0738721117377281... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,195 | test | COc1cc(=O)oc(C(NC(C)=O)C(C)C)c1 | [M+H]+ | null | null | 240.12303 | 20 | null | null | 4,795 | 7,963 | 0.001667 | CNC(=O)OC1OC=C(C)C2CC3OC3(C)C12 | 0.10302 | [
"CNC(=O)OC1OC=C(C)C2CC3OC3(C)C12",
"CCCC12COC(c3ncoc3C)(OC1)OC2",
"COC1(OC)C=CC(=O)C2C3CCCN3OC21",
"CNC(=O)OC1OC(=O)C2C3CCC(CC3)C12",
"COc1c(NC(C)C)cc2c(c1OC)OCO2",
"CCOC(=O)C(NC(=O)OC)C1CC2C3C1C23",
"CC(C)=C1C(=O)N2CC3OC(C)OCC3OC12",
"COc1c(C(C)(C)N)cc2c(c1OC)OCO2",
"CCOC(=O)c1oc(C2(C)CCCO2)nc1C",
... | [
0.10302024334669113,
0.10208351165056229,
0.10010290145874023,
0.09789314866065979,
0.09431259334087372,
0.09262929111719131,
0.08918831497430801,
0.0882587879896164,
0.08734744787216187,
0.08694742619991302,
0.08630746603012085,
0.08605628460645676,
0.08555977046489716,
0.0854887813329696... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,196 | test | COc1cc(=O)oc(C(NC(C)=O)C(C)C)c1 | [M+H]+ | null | null | 240.12303 | 60 | null | null | 6,622 | 7,963 | 0.051228 | CCNCC(O)COc1ccc2c(c1)OCO2 | 0.159971 | [
"CCNCC(O)COc1ccc2c(c1)OCO2",
"CNCC(O)COCc1ccc2c(c1)OCO2",
"OCC(O)CNCCc1ccc2c(c1)OCO2",
"OCCNCCOc1cccc2c1OCCO2",
"OCCN(CCO)Cc1ccc2c(c1)OCO2",
"COC1CN(Cc2ccc(C=O)o2)CC1OC",
"CC1CN(Cc2ccc(C=O)o2)CC(CO)O1",
"COCC(O)CNCc1ccc2c(c1)OCO2",
"CN(CCO)CC(O)c1ccc2c(c1)OCO2",
"OCC(CO)NCCc1ccc2c(c1)OCO2",
"CN(... | [
0.15997052192687988,
0.15606024861335754,
0.1531127691268921,
0.15296223759651184,
0.1525675356388092,
0.1516205221414566,
0.1500891149044037,
0.15002858638763428,
0.14988264441490173,
0.1496780812740326,
0.1492467224597931,
0.14895300567150116,
0.14859582483768463,
0.14838165044784546,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,197 | test | COc1cc(=O)oc(C(NC(C)=O)C(C)C)c1 | [M+H]+ | null | null | 240.12303 | 15 | null | null | 5,412 | 7,963 | -0.011722 | CCCC12COC(c3ncoc3C)(OC1)OC2 | 0.095356 | [
"CCCC12COC(c3ncoc3C)(OC1)OC2",
"CNC(=O)OC1OC(=O)C2C3CCC(CC3)C12",
"CNC(=O)OC1OC=C(C)C2CC3OC3(C)C12",
"COC1(OC)C=CC(=O)C2C3CCCN3OC21",
"CCOC(=O)C(NC(=O)OC)C1CC2C3C1C23",
"CCOC(=O)c1oc(C2(C)CCCO2)nc1C",
"COc1c(NC(C)C)cc2c(c1OC)OCO2",
"CCOC(=O)C1([N+](=O)[O-])C2(CCC2)C12CCC2",
"CCOC(=O)c1[nH]cc2c1COC(C... | [
0.09535593539476395,
0.09201060235500336,
0.0899268388748169,
0.08732837438583374,
0.0832502543926239,
0.08117877691984177,
0.07990574836730957,
0.07918808609247208,
0.07614828646183014,
0.07521989941596985,
0.07411572337150574,
0.07391972839832306,
0.07344923913478851,
0.07338093221187592... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,198 | test | COc1cc(=O)oc(C(NC(C)=O)C(C)C)c1 | [M+H]+ | null | null | 240.12303 | 20 | null | null | 4,844 | 7,963 | 0.002473 | CNC(=O)OC1OC=C(C)C2CC3OC3(C)C12 | 0.103181 | [
"CNC(=O)OC1OC=C(C)C2CC3OC3(C)C12",
"CCCC12COC(c3ncoc3C)(OC1)OC2",
"COC1(OC)C=CC(=O)C2C3CCCN3OC21",
"CNC(=O)OC1OC(=O)C2C3CCC(CC3)C12",
"COc1c(NC(C)C)cc2c(c1OC)OCO2",
"CCOC(=O)C(NC(=O)OC)C1CC2C3C1C23",
"CC(C)=C1C(=O)N2CC3OC(C)OCC3OC12",
"COc1c(C(C)(C)N)cc2c(c1OC)OCO2",
"COC(OC)C(C)Nc1ccc2c(c1)OCO2",
... | [
0.10318094491958618,
0.10211634635925293,
0.10047000646591187,
0.09848973155021667,
0.09519479423761368,
0.0929882675409317,
0.08968621492385864,
0.08886996656656265,
0.08794115483760834,
0.0878220945596695,
0.08748120814561844,
0.0864342749118805,
0.08642534911632538,
0.08632375299930573,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,199 | test | COc1cc(=O)oc(C(NC(C)=O)C(C)C)c1 | [M+NH4]+ | null | null | 257.14958 | 20 | null | null | 1,583 | 7,963 | 0.10026 | CC1CC(C(=O)NC2C=CC(C(=O)O)C2)CO1 | 0.152561 | [
"CC1CC(C(=O)NC2C=CC(C(=O)O)C2)CO1",
"COc1c(CON)cccc1OC1CCOC1",
"CC1C(CO)OC(n2ccc(O)cc2=O)C1C",
"COc1cc(C2NCCO2)cc(OC)c1OC",
"CC1CCC(C(=O)NC2C=CC(C(=O)O)C2)O1",
"CC(=O)C1=C(C)OC2(CCN(C(=O)O)CC2)C1",
"CC1(C)CN(c2ccc(C=O)o2)CC(CO)O1",
"O=C(O)C1CCC(Cn2c(O)ccc2O)CC1",
"COC1COC(Oc2ccc(N)cc2)C(O)C1",
"CO... | [
0.15256091952323914,
0.15150433778762817,
0.14990782737731934,
0.1485334038734436,
0.14778994023799896,
0.14560672640800476,
0.1444101631641388,
0.1440877765417099,
0.1434125304222107,
0.14239716529846191,
0.1414017528295517,
0.14106802642345428,
0.14058992266654968,
0.14053210616111755,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,200 | test | COc1cc(=O)oc(C(NC(C)=O)C(C)C)c1 | [M+NH4]+ | null | null | 257.14958 | 20 | null | null | 1,147 | 7,963 | 0.075846 | COC(=O)C1=CC(C)C2C(C(C)OC)C(=O)N12 | 0.143474 | [
"COC(=O)C1=CC(C)C2C(C(C)OC)C(=O)N12",
"CC12C(=O)N(CCCO)C(=O)C1C1CCC2O1",
"COC1(OC)C=CC(=O)C2C3CCCN3OC21",
"CC1(C)C(C(=O)ON2C(=O)CCC2=O)C1(C)C",
"CNC(=O)OC1OC=C(C)C2CC=C(CO)C12",
"CNC(=O)OC1OC=C(C)C2CC3OC3(C)C12",
"CC(C)(C)ON1C(=O)C12C=CC(C)(C(=O)O)C2",
"COC1=CC2=C1N(CC(OC)OC)C=CC2O",
"CC1(C)OCC2OC3C... | [
0.14347359538078308,
0.14101222157478333,
0.14097005128860474,
0.13771522045135498,
0.1349225640296936,
0.13393738865852356,
0.13232462108135223,
0.13082493841648102,
0.13064506649971008,
0.1302638202905655,
0.12986230850219727,
0.12869396805763245,
0.12802350521087646,
0.12685726583003998... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,201 | test | COc1cc(=O)oc(C(NC(C)=O)C(C)C)c1 | [M+NH4]+ | null | null | 257.14958 | 60 | null | null | 5,168 | 7,963 | 0.088964 | COc1cc(CCON)ccc1OC1COC1 | 0.170965 | [
"COc1cc(CCON)ccc1OC1COC1",
"COc1ccc(CCON)cc1OC1COC1",
"Cc1cc(N)ccc1C(=O)OCCOCCO",
"COCCNCc1cccc(OCC(=O)O)c1",
"Cc1ccc(N)cc1C(=O)OCCOCCO",
"COc1cccc(CCON)c1OC1COC1",
"OCC(O)CNCCc1ccc2c(c1)OCO2",
"COc1c(CON)cccc1OC1CCOC1",
"OCCNCCOc1cccc2c1OCCO2",
"CCNCC(O)COc1ccc2c(c1)OCO2",
"COC1CN(Cc2ccc(C=O)o2... | [
0.17096494138240814,
0.16391317546367645,
0.1616484820842743,
0.16149768233299255,
0.1605679839849472,
0.15973350405693054,
0.15929576754570007,
0.15878692269325256,
0.15833276510238647,
0.15775077044963837,
0.15752814710140228,
0.1560210883617401,
0.15539494156837463,
0.15524813532829285,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,202 | test | COc1cc(=O)oc(C(NC(C)=O)C(C)C)c1 | [M+NH4]+ | null | null | 257.14958 | 15 | null | null | 4,774 | 7,963 | 0.02569 | C=C(C)C(=O)NC(CC(=O)OC)C(=O)C(=C)C | 0.108715 | [
"C=C(C)C(=O)NC(CC(=O)OC)C(=O)C(=C)C",
"C#CCCCCC(=O)ON(C(C)=O)C(=O)CC",
"C=C(CC(=O)C(=C)NC(=O)C(C)C)C(=O)OC",
"COC(=O)C(=CC=CC=CN(C)C)C(=O)OC",
"C=C(C#N)C(=O)O.CCCCCC=CC(=O)O",
"CCCCCC(C(=O)O)=C(C#N)C(=O)C(C)O",
"CCOC(=O)C(C(=O)OCC)=C1CCC2CN12",
"COC(=O)C(C#N)=CC(C)C(C)(C)CC(=O)O",
"C=C(C)C(=O)OCCCCC... | [
0.10871517658233643,
0.10330282151699066,
0.09349603950977325,
0.08175081014633179,
0.08115275949239731,
0.0796637088060379,
0.07876124233007431,
0.07834036648273468,
0.07823167741298676,
0.07801893353462219,
0.07737672328948975,
0.07726030051708221,
0.07707981765270233,
0.0766272023320198... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,203 | test | COc1cc(=O)oc(C(NC(C)=O)C(C)C)c1 | [M+NH4]+ | null | null | 257.14958 | 20 | null | null | 1,263 | 7,963 | 0.039425 | C#CCCCCC(=O)ON(C(C)=O)C(=O)CC | 0.107225 | [
"C#CCCCCC(=O)ON(C(C)=O)C(=O)CC",
"C=C(C)C(=O)NC(CC(=O)OC)C(=O)C(=C)C",
"CC12C(=O)N(CCCO)C(=O)C1C1CCC2O1",
"C=C(CC(=O)C(=C)NC(=O)C(C)C)C(=O)OC",
"COC(=O)C(C#N)=CC(C)C(C)(C)CC(=O)O",
"COC(=O)C(=CC=CC=CN(C)C)C(=O)OC",
"CCOC(=O)C(C(=O)OCC)=C1CCC2CN12",
"CCCCCC(C(=O)O)=C(C#N)C(=O)C(C)O",
"C=C(C=CC(CNC(=O... | [
0.10722489655017853,
0.10668690502643585,
0.09461826086044312,
0.09130101650953293,
0.08809445798397064,
0.08688120543956757,
0.08602514863014221,
0.08310117572546005,
0.08219894021749496,
0.08143209666013718,
0.08124889433383942,
0.08023938536643982,
0.07987573742866516,
0.079561069607734... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,204 | test | COc1cc(=O)oc(C(NC(C)=O)C(C)C)c1 | [M+Na]+ | null | null | 262.10498 | 20 | null | null | 897 | 7,963 | -0.010468 | COCCCCOc1ccc(C(=O)O)cc1N | 0.040974 | [
"COCCCCOc1ccc(C(=O)O)cc1N",
"CCCOCCOc1ccc(C(=O)O)cc1N",
"COc1cccc(C=NCCOCCO)c1O",
"CCCOCCOCc1ccc(C(=O)O)cn1",
"COCCCOCc1ccc(C(=O)OC)cn1",
"CCCOCCOc1cc(C(=O)OC)ccn1",
"Cc1cc(N)cc(C(=O)OCCOCCO)c1",
"COCCOCCNc1ccc(C(=O)O)cc1",
"COCCCNCC(=O)c1ccc(O)c(O)c1",
"O=C(O)c1occc1COCC1CCNCC1",
"COCCCCOc1cc(C... | [
0.040974173694849014,
0.04004143178462982,
0.03749695420265198,
0.03641987591981888,
0.033418115228414536,
0.0330684520304203,
0.032016821205616,
0.03118865191936493,
0.030052557587623596,
0.0296444371342659,
0.02831500768661499,
0.02825642004609108,
0.027868056669831276,
0.027070377022027... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,205 | test | COc1cc(=O)oc(C(NC(C)=O)C(C)C)c1 | [M+Na]+ | null | null | 262.10498 | 30 | null | null | 897 | 7,963 | -0.010468 | COCCCCOc1ccc(C(=O)O)cc1N | 0.040974 | [
"COCCCCOc1ccc(C(=O)O)cc1N",
"CCCOCCOc1ccc(C(=O)O)cc1N",
"COc1cccc(C=NCCOCCO)c1O",
"CCCOCCOCc1ccc(C(=O)O)cn1",
"COCCCOCc1ccc(C(=O)OC)cn1",
"CCCOCCOc1cc(C(=O)OC)ccn1",
"Cc1cc(N)cc(C(=O)OCCOCCO)c1",
"COCCOCCNc1ccc(C(=O)O)cc1",
"COCCCNCC(=O)c1ccc(O)c(O)c1",
"O=C(O)c1occc1COCC1CCNCC1",
"COCCCCOc1cc(C... | [
0.040974173694849014,
0.04004143178462982,
0.03749695420265198,
0.03641987591981888,
0.033418115228414536,
0.0330684520304203,
0.032016821205616,
0.03118865191936493,
0.030052557587623596,
0.0296444371342659,
0.02831500768661499,
0.02825642004609108,
0.027868056669831276,
0.027070377022027... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,206 | test | COc1cc(=O)oc(C(NC(C)=O)C(C)C)c1 | [M+Na]+ | null | null | 262.10498 | 20 | null | null | 897 | 7,963 | -0.010468 | COCCCCOc1ccc(C(=O)O)cc1N | 0.040974 | [
"COCCCCOc1ccc(C(=O)O)cc1N",
"CCCOCCOc1ccc(C(=O)O)cc1N",
"COc1cccc(C=NCCOCCO)c1O",
"CCCOCCOCc1ccc(C(=O)O)cn1",
"COCCCOCc1ccc(C(=O)OC)cn1",
"CCCOCCOc1cc(C(=O)OC)ccn1",
"Cc1cc(N)cc(C(=O)OCCOCCO)c1",
"COCCOCCNc1ccc(C(=O)O)cc1",
"COCCCNCC(=O)c1ccc(O)c(O)c1",
"O=C(O)c1occc1COCC1CCNCC1",
"COCCCCOc1cc(C... | [
0.040974173694849014,
0.04004143178462982,
0.03749695420265198,
0.03641987591981888,
0.033418115228414536,
0.0330684520304203,
0.032016821205616,
0.03118865191936493,
0.030052557587623596,
0.0296444371342659,
0.02831500768661499,
0.02825642004609108,
0.027868056669831276,
0.027070377022027... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,207 | test | Cc1cc2c(OC(C(O)CC(C)C)O2)c(=O)[nH]1 | [M+H]+ | null | null | 240.12303 | 20 | null | null | 1,624 | 7,963 | 0.075356 | CC1(C)Cc2cccc(O)c2O1.COC(N)=O | 0.148755 | [
"CC1(C)Cc2cccc(O)c2O1.COC(N)=O",
"C=C1CCN(C(=O)C2CCC(C(=O)O)O2)CC1",
"CCOC(N)=O.c1ccc(OCC2CO2)cc1",
"O=C(O)c1occc1CNCC1CCCCO1",
"O=C(O)c1ccoc1CNCC1CCCCO1",
"O=CCCCCCC1(c2ncco2)OCCO1",
"O=C(O)c1ccoc1CNCC1CCOCC1",
"CC=CC1OCc2c1c(O)n(CCCO)c2O",
"O=C(O)C1CCC(Cn2c(O)ccc2O)CC1",
"O=CCCCCCC1(c2ccon2)OCCO... | [
0.14875485002994537,
0.14089415967464447,
0.1388762891292572,
0.1378152221441269,
0.13759364187717438,
0.1373502016067505,
0.13732248544692993,
0.13687586784362793,
0.13625727593898773,
0.13506542146205902,
0.13439826667308807,
0.13351944088935852,
0.13350644707679749,
0.13340459764003754,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,208 | test | Cc1cc2c(OC(C(O)CC(C)C)O2)c(=O)[nH]1 | [M+H]+ | null | null | 240.12303 | 20 | null | null | 1,625 | 7,963 | 0.089794 | CC1(C)Cc2cccc(O)c2O1.COC(N)=O | 0.155782 | [
"CC1(C)Cc2cccc(O)c2O1.COC(N)=O",
"OCC(O)C(O)NC(O)c1ccc2c(c1)CC2",
"CNCC(O)C(O)c1ccc2c(c1)OCCO2",
"COC1CN(Cc2ccc(C=O)o2)CC1OC",
"CCOC(N)=O.c1ccc(OCC2CO2)cc1",
"O=C(O)CCc1ccc(N2CCC(O)CC2)o1",
"CCNCC(O)COc1ccc2c(c1)OCO2",
"O=CCCCCCC1(c2ncco2)OCCO1",
"CC(N)C(O)c1c(O)ccc2c1OCCCO2",
"O=CCCCCCC1(c2ccon2)... | [
0.1557815819978714,
0.15477843582630157,
0.1489180624485016,
0.14810645580291748,
0.14672881364822388,
0.14633961021900177,
0.14633679389953613,
0.144083634018898,
0.14389349520206451,
0.14349018037319183,
0.1426442414522171,
0.14142736792564392,
0.14123648405075073,
0.14084161818027496,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,209 | test | Cc1cc2c(OC(C(O)CC(C)C)O2)c(=O)[nH]1 | [M+H]+ | null | null | 240.12303 | 60 | null | null | 1,961 | 7,963 | 0.085593 | CC1(C)Cc2cccc(O)c2O1.COC(N)=O | 0.161624 | [
"CC1(C)Cc2cccc(O)c2O1.COC(N)=O",
"OCC(O)C(O)NC(O)c1ccc2c(c1)CC2",
"COc1ccc(CCON)cc1OC1COC1",
"CC(N)C(O)c1c(O)ccc2c1OCCCO2",
"COc1cc(CCON)ccc1OC1COC1",
"O=C(O)c1ccc(CNCC2CCCCO2)o1",
"O=C(O)c1occc1CNCC1CCCCO1",
"CNCC(O)C(O)c1ccc2c(c1)OCCO2",
"COC1COC(Oc2ccc(N)cc2)C(O)C1",
"O=C(O)c1ccc(NCCC2CCCCO2)o1... | [
0.1616242527961731,
0.16040100157260895,
0.15812480449676514,
0.1575700044631958,
0.15583227574825287,
0.15523964166641235,
0.15509788691997528,
0.1546333134174347,
0.15442843735218048,
0.15417970716953278,
0.15287531912326813,
0.15266908705234528,
0.1525099277496338,
0.15247485041618347,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,210 | test | Cc1cc2c(OC(C(O)CC(C)C)O2)c(=O)[nH]1 | [M+H]+ | null | null | 240.12303 | 30 | null | null | 2,271 | 7,963 | 0.079518 | OCC(O)C(O)NC(O)c1ccc2c(c1)CC2 | 0.167444 | [
"OCC(O)C(O)NC(O)c1ccc2c(c1)CC2",
"O=C(O)c1ccc(CNCCC2CCCO2)o1",
"O=C(O)c1ccc(CNCC2CCCCO2)o1",
"O=C(O)c1ccc(NCCC2CCCCO2)o1",
"O=C(O)c1occc1CNCC1CCCCO1",
"O=CCCCCCC1(c2ncco2)OCCO1",
"O=CCCCCCC1(c2ccon2)OCCO1",
"O=C(O)c1ccoc1CNCC1CCCCO1",
"CC(N)C(O)c1c(O)ccc2c1OCCCO2",
"CC1(C)Cc2cccc(O)c2O1.COC(N)=O",... | [
0.16744431853294373,
0.1668807566165924,
0.1665460765361786,
0.1652337908744812,
0.16282570362091064,
0.15958403050899506,
0.15878187119960785,
0.15856848657131195,
0.1574014127254486,
0.15739306807518005,
0.1547221839427948,
0.15447159111499786,
0.15375912189483643,
0.15341249108314514,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,211 | test | Cc1cc2c(OC(C(O)CC(C)C)O2)c(=O)[nH]1 | [M+H]+ | null | null | 240.12303 | 20 | null | null | 1,917 | 7,963 | 0.065429 | O=CCCCCCC1(c2ncco2)OCCO1 | 0.13423 | [
"O=CCCCCCC1(c2ncco2)OCCO1",
"O=CCCCCCC1(c2ccon2)OCCO1",
"OCC(O)C(O)NC(O)c1ccc2c(c1)CC2",
"O=C(CC1CCCO1)NCC(O)c1ccco1",
"O=C(O)Nc1ccccc1.OCC1CCCO1",
"O=C(O)C1CC1C(=O)N1CCOC2(CCC2)C1",
"NC(CCCO)C(O)c1ccc2c(c1)OCO2",
"O=C(O)CN(Cc1ccco1)CC1CCCO1",
"CCNCC(O)COc1ccc2c(c1)OCO2",
"CCOCC(O)CNc1ccc2c(c1)OCO... | [
0.13423030078411102,
0.13372373580932617,
0.13275501132011414,
0.13213492929935455,
0.12962570786476135,
0.12852442264556885,
0.127750962972641,
0.1274586021900177,
0.12554526329040527,
0.1254654973745346,
0.1251876801252365,
0.12497261166572571,
0.12483135610818863,
0.12399204075336456,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,212 | test | CCCCNS(=O)(=O)c1ccc(Br)c(OCC)c1 | [M-H]- | null | null | 334.0118 | 20 | null | null | 204 | 1,015 | 0.08113 | C1=CC=C(C=C1)CS(=O)(=O)NCCCOCCBr | 0.127395 | [
"C1=CC=C(C=C1)CS(=O)(=O)NCCCOCCBr",
"CC1=CC(=CC=C1)S(=O)(=O)NCCCOCCBr",
"CC1=CC=C(C=C1)S(=O)(=O)NCCCOCCBr",
"COC1=CC=C(C=C1)S(=O)(=O)NCCCCCBr",
"C1=CC=C(C=C1)CCS(=O)(=O)NCCOCCBr",
"CC1=CC(=C(C=C1)S(=O)(=O)NCCOCCBr)C",
"COCCCNS(=O)(=O)C1=CC=C(C=C1)CCBr",
"C#CCN(C1CCS(=O)(=O)C1)C(=O)CCCCBr",
"COCCCCNS... | [
0.1273951530456543,
0.1267547905445099,
0.1259414702653885,
0.12364818155765533,
0.1233554482460022,
0.12242940813302994,
0.12194959074258804,
0.12008790671825409,
0.11844528466463089,
0.1167750209569931,
0.11622264981269836,
0.11527976393699646,
0.11494609713554382,
0.11384700238704681,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,213 | test | CCCCNS(=O)(=O)c1ccc(Br)c(OCC)c1 | [M-H]- | null | null | 334.0118 | 30 | null | null | 217 | 1,015 | 0.097111 | C1=CC=C(C=C1)CS(=O)(=O)NCCCOCCBr | 0.16097 | [
"C1=CC=C(C=C1)CS(=O)(=O)NCCCOCCBr",
"CC1=CC=C(C=C1)S(=O)(=O)NCCCOCCBr",
"CC1=CC(=CC=C1)S(=O)(=O)NCCCOCCBr",
"C1=CC=C(C=C1)CCS(=O)(=O)NCCOCCBr",
"COC1=CC=C(C=C1)S(=O)(=O)NCCCCCBr",
"CC1=CC(=C(C=C1)S(=O)(=O)NCCOCCBr)C",
"COCCCNS(=O)(=O)C1=CC=C(C=C1)CCBr",
"CC1=CC=CC=C1S(=O)(=O)NCCCOCCBr",
"COCCCCNS(=O... | [
0.16096985340118408,
0.15924735367298126,
0.15915361046791077,
0.15571054816246033,
0.1519298404455185,
0.15186911821365356,
0.15172848105430603,
0.1495007872581482,
0.14559367299079895,
0.14508119225502014,
0.1450299173593521,
0.14278830587863922,
0.13746173679828644,
0.1345646232366562,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,214 | test | CCCCNS(=O)(=O)c1ccc(Br)c(OCC)c1 | [M-H]- | null | null | 334.0118 | 20 | null | null | 221 | 1,015 | 0.054733 | CCNC(C1CCCCS1(=O)=O)C2=CC=C(O2)Br | 0.104455 | [
"CCNC(C1CCCCS1(=O)=O)C2=CC=C(O2)Br",
"CCCNC(C1CCS(=O)(=O)C1)C2=CC=C(O2)Br",
"CC1=C(C(=NO1)Br)CS(=O)(=O)CC2CCCCC2",
"CCNC(C1CCCCS1(=O)=O)C2=C(C=CO2)Br",
"CCCNC(C1CCS(=O)(=O)C1)C2=C(C=CO2)Br",
"CC1=NOC(=C1Br)CS(=O)(=O)CC2CCCCC2",
"CC(C)C(C(=O)N(CC#C)C1CCS(=O)(=O)C1)Br",
"C#CCN(C1CCS(=O)(=O)C1)C(=O)CCCCB... | [
0.10445536673069,
0.10064943879842758,
0.09555055946111679,
0.09188763797283173,
0.08887320756912231,
0.08534999191761017,
0.08454792946577072,
0.08019564300775528,
0.07960899919271469,
0.07816222310066223,
0.07743002474308014,
0.07738059759140015,
0.07592340558767319,
0.0758637860417366,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,215 | test | CCCCc1cc(C)c(N=CNO)cc1 | [M+H]+ | null | null | 207.14919 | 45 | null | null | 16,233 | 16,580 | -0.067592 | C1CCC(Cc2onc3c2CCC3)NC1 | 0.097961 | [
"C1CCC(Cc2onc3c2CCC3)NC1",
"COC1=CCC2CCNC23CCN=CC13",
"CN(C)CCOc1cccc2c1CCN2",
"CCN(C)CC1CNc2ccccc2O1",
"Cc1nccn1C1CCOC2(CCC2)C1",
"Cc1cncn1C1CCOC2(CCC2)C1",
"O=C1C=C(N2CCN3CCCC3C2)CC1",
"COc1ccc2c(n1)CCCC2N(C)C",
"NC1CN(C(=O)C2C3C4CCC(C4)C23)C1",
"COc1cc2c(cc1N)CN(C)C(C)C2",
"COc1cc2c(cc1N)CC(N... | [
0.09796077758073807,
0.09554418176412582,
0.09431274980306625,
0.09294769167900085,
0.09250806272029877,
0.09105338901281357,
0.09082098305225372,
0.08852118253707886,
0.08835706114768982,
0.08812490850687027,
0.08791541308164597,
0.08781871944665909,
0.08778463304042816,
0.087782099843025... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,216 | test | CCCCc1cc(C)c(N=CNO)cc1 | [M+H]+ | null | null | 207.14919 | 45 | null | null | 16,062 | 16,580 | -0.066656 | C1CCC(Cc2onc3c2CCC3)NC1 | 0.092 | [
"C1CCC(Cc2onc3c2CCC3)NC1",
"COc1ccc2c(n1)CCCC2N(C)C",
"CN(C)CCOc1cccc2c1CCN2",
"CC(C)c1ncc2c(n1)CC(C(C)C)O2",
"C=C(C)c1nc2n(c1C)CCOC2(C)C",
"CCN(C)CC1CNc2ccccc2O1",
"COC1=CCC2CCNC23CCN=CC13",
"COc1ccc2c(n1)C(C)CC(C)(C)N2",
"NC1CN(C(=O)C2C3C4CCC(C4)C23)C1",
"CC(=O)c1cc2c([nH]1)C(C)CN(C)C2C",
"CC1... | [
0.09200036525726318,
0.08731929212808609,
0.08671845495700836,
0.08601360023021698,
0.08546432852745056,
0.08505801111459732,
0.08477012068033218,
0.08345814049243927,
0.08339914679527283,
0.08336824178695679,
0.08331502228975296,
0.08275177329778671,
0.08199315518140793,
0.081470072269439... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,217 | test | CCCCc1cc(C)c(N=CNO)cc1 | [M+H]+ | null | null | 207.14919 | 30 | null | null | 16,049 | 16,580 | -0.048297 | C1CCC(Cc2onc3c2CCC3)NC1 | 0.096674 | [
"C1CCC(Cc2onc3c2CCC3)NC1",
"CC(C)c1ncc2c(n1)CC(C(C)C)O2",
"COc1ccc2c(n1)CCCC2N(C)C",
"CCCCc1cnc2n(c1=O)CCCC2",
"CN(C)CCOc1cccc2c1CCN2",
"C=C(C)c1nc2n(c1C)CCOC2(C)C",
"NC1CN(C(=O)C2C3C4CCC(C4)C23)C1",
"OC(Cc1ncc[nH]1)C1C2CCCCC21",
"CC(C)c1ncc2c(n1)C(C(C)C)OC2",
"CC(=O)c1cc2c([nH]1)C(C)CN(C)C2C",
... | [
0.09667357802391052,
0.09622467309236526,
0.09391144663095474,
0.0929289236664772,
0.09223786741495132,
0.09199253469705582,
0.09064739942550659,
0.09001708030700684,
0.08930017054080963,
0.08928440511226654,
0.0888306275010109,
0.08848738670349121,
0.087652288377285,
0.08653093874454498,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,218 | test | CCCCc1cc(C)c(N=CNO)cc1 | [M+H]+ | null | null | 207.14919 | 20 | null | null | 16,039 | 16,580 | -0.08938 | C1CCC(Cc2onc3c2CCC3)NC1 | 0.09134 | [
"C1CCC(Cc2onc3c2CCC3)NC1",
"COC1=CCC2CCNC23CCN=CC13",
"CCN1CCCC2Cc3ncoc3CC21",
"CC12CCC(C3CC(=O)NN=C31)C2(C)C",
"CCCC12C(=O)C3(CCC1C3(C)C)[N+]2=[N-]",
"CC(C)c1ncc2c(n1)CC(C(C)C)O2",
"c1cn(CC2CCC3(CCCC3)O2)cn1",
"CCc1cc(C2(O)C3CCCC32)n(C)n1",
"C1CCC(Cc2nc3c(o2)CCC3)NC1",
"O=NN1CC23C=CCCC2(CCCC3)C1"... | [
0.09134014695882797,
0.08586295694112778,
0.08297576010227203,
0.08042825758457184,
0.07866773754358292,
0.07604344189167023,
0.07602410763502121,
0.07411938905715942,
0.0737312063574791,
0.07270918041467667,
0.07068624347448349,
0.06960846483707428,
0.06925603002309799,
0.0687241628766059... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,219 | test | CCCCc1cc(C)c(N=CNO)cc1 | [M+H]+ | null | null | 207.14919 | 60 | null | null | 16,131 | 16,580 | -0.026494 | COc1cc2c(cc1N)CC(N(C)C)C2 | 0.120667 | [
"COc1cc2c(cc1N)CC(N(C)C)C2",
"COc1cc2c(cc1N)CN(C)C(C)C2",
"COc1cc2c(cc1N)C(N(C)C)CC2",
"COc1cc2c(cc1N)C(C)N(C)CC2",
"COc1ccc2c(c1)C(N(C)C)CNC2",
"CC(C)n1cc2c(cc1=O)CCN(C)C2",
"CC(=O)c1cc2c([nH]1)C(C)CN(C)C2C",
"COc1cccc2c1C(N(C)C)CNC2",
"COc1ccc2c(c1)CC(C(C)N)N2C",
"CN(C)CCOc1cccc2c1CCN2",
"CCCC... | [
0.12066728621721268,
0.12064315378665924,
0.11836636811494827,
0.11675769835710526,
0.11528773605823517,
0.11488127708435059,
0.1145796999335289,
0.11423318088054657,
0.11372220516204834,
0.11254227161407471,
0.11162522435188293,
0.11148163676261902,
0.11103037744760513,
0.1107455939054489... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,220 | test | CCCCc1cc(C)c(N=CNO)cc1 | [M+H]+ | null | null | 207.14919 | 45 | null | null | 15,930 | 16,580 | -0.040542 | COc1cc2c(cc1N)CN(C)C(C)C2 | 0.102524 | [
"COc1cc2c(cc1N)CN(C)C(C)C2",
"CC(=O)c1cc2c([nH]1)C(C)CN(C)C2C",
"COc1cc2c(cc1N)CC(N(C)C)C2",
"COc1cc2c(cc1N)C(N(C)C)CC2",
"COc1cc2c(cc1N)C(C)N(C)CC2",
"C=C(C)c1nc2n(c1C)CCOC2(C)C",
"CCCCc1cnc2n(c1=O)CCCC2",
"COc1ccc2c(n1)CCCC2N(C)C",
"CC(C)n1cc2c(cc1=O)CCN(C)C2",
"COc1cccc2c1C(N(C)C)CNC2",
"CN(C... | [
0.10252387821674347,
0.10204391181468964,
0.10188151895999908,
0.10168307274580002,
0.10124707221984863,
0.09958856552839279,
0.09905196726322174,
0.09900600463151932,
0.09781230241060257,
0.09735237061977386,
0.09635813534259796,
0.0958147644996643,
0.0957704707980156,
0.09474363923072815... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,221 | test | CCCCc1cc(C)c(N=CNO)cc1 | [M+H]+ | null | null | 207.14919 | 20 | null | null | 16,039 | 16,580 | -0.08938 | C1CCC(Cc2onc3c2CCC3)NC1 | 0.09134 | [
"C1CCC(Cc2onc3c2CCC3)NC1",
"COC1=CCC2CCNC23CCN=CC13",
"CCN1CCCC2Cc3ncoc3CC21",
"CC12CCC(C3CC(=O)NN=C31)C2(C)C",
"CCCC12C(=O)C3(CCC1C3(C)C)[N+]2=[N-]",
"CC(C)c1ncc2c(n1)CC(C(C)C)O2",
"c1cn(CC2CCC3(CCCC3)O2)cn1",
"CCc1cc(C2(O)C3CCCC32)n(C)n1",
"C1CCC(Cc2nc3c(o2)CCC3)NC1",
"O=NN1CC23C=CCCC2(CCCC3)C1"... | [
0.09133981168270111,
0.08586083352565765,
0.08297722041606903,
0.08042658865451813,
0.0786663219332695,
0.0760410875082016,
0.0760226920247078,
0.07411687821149826,
0.07372947037220001,
0.07270834594964981,
0.07068346440792084,
0.06960774958133698,
0.06925433874130249,
0.06872256845235825,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,222 | test | CCCCc1cc(C)c(N=CNO)cc1 | [M+H]+ | null | null | 207.14919 | 60 | null | null | 16,131 | 16,580 | -0.026458 | COc1cc2c(cc1N)CC(N(C)C)C2 | 0.120637 | [
"COc1cc2c(cc1N)CC(N(C)C)C2",
"COc1cc2c(cc1N)CN(C)C(C)C2",
"COc1cc2c(cc1N)C(N(C)C)CC2",
"COc1cc2c(cc1N)C(C)N(C)CC2",
"COc1ccc2c(c1)C(N(C)C)CNC2",
"CC(C)n1cc2c(cc1=O)CCN(C)C2",
"CC(=O)c1cc2c([nH]1)C(C)CN(C)C2C",
"COc1cccc2c1C(N(C)C)CNC2",
"COc1ccc2c(c1)CC(C(C)N)N2C",
"CN(C)CCOc1cccc2c1CCN2",
"CCCC... | [
0.1206371858716011,
0.12061929702758789,
0.11833783984184265,
0.11671511828899384,
0.11525797098875046,
0.11485899984836578,
0.11456165462732315,
0.11421037465333939,
0.1136825755238533,
0.11254193633794785,
0.11163091659545898,
0.11145487427711487,
0.1110101044178009,
0.11073844879865646,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,223 | test | COCCCNC(=O)c1nc(NC(C)C)ncc1Br | [M+H]+ | null | null | 331.07641 | 20 | null | null | 250 | 478 | 0.028561 | CC(C)(C)OC(=O)N1CCNCC1C2=C(C=NN2)Br | 0.125975 | [
"CC(C)(C)OC(=O)N1CCNCC1C2=C(C=NN2)Br",
"COCCN1C(=O)C(=C(C=N1)NN2CCCCC2)Br",
"COCCN1C(=O)C(=C(C=N1)NC2CCNCC2)Br",
"COCCN1C(=O)C(=C(C=N1)NC2CCCC2N)Br",
"COCCN1C(=O)C(=C(C=N1)N2CCCNCC2)Br",
"CCCN1C(=O)C(=C(C=N1)NC2CNCC2OC)Br",
"CC(C)N1C(=O)C(=C(C=N1)NC2CNCC2OC)Br",
"C1CNCCC1OCCCNC2=C(C(=O)NC=N2)Br",
"C... | [
0.12597458064556122,
0.10648190975189209,
0.10488176345825195,
0.0988888069987297,
0.09775838255882263,
0.09544653445482254,
0.0944901704788208,
0.09445406496524811,
0.0913681834936142,
0.09030254930257797,
0.08997869491577148,
0.08935677260160446,
0.08918158710002899,
0.08886271715164185,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,224 | test | COCCCNC(=O)c1nc(NC(C)C)ncc1Br | [M+H]+ | null | null | 331.07641 | 20 | null | null | 253 | 478 | 0.024697 | CC(C)(C)OC(=O)N1CCNCC1C2=C(C=NN2)Br | 0.123518 | [
"CC(C)(C)OC(=O)N1CCNCC1C2=C(C=NN2)Br",
"COCCN1C(=O)C(=C(C=N1)NN2CCCCC2)Br",
"COCCN1C(=O)C(=C(C=N1)NC2CCNCC2)Br",
"COCCN1C(=O)C(=C(C=N1)NC2CCCC2N)Br",
"COCCN1C(=O)C(=C(C=N1)N2CCCNCC2)Br",
"CCCN1C(=O)C(=C(C=N1)NC2CNCC2OC)Br",
"CC(C)N1C(=O)C(=C(C=N1)NC2CNCC2OC)Br",
"C1CNCCC1OCCCNC2=C(C(=O)NC=N2)Br",
"C... | [
0.12351849675178528,
0.10432935506105423,
0.10202811658382416,
0.09643463790416718,
0.09453935921192169,
0.09406568109989166,
0.09354985505342484,
0.09156136959791183,
0.08941835165023804,
0.08930249512195587,
0.08770203590393066,
0.0871916115283966,
0.0868765115737915,
0.08646856248378754... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,225 | test | COCCCNC(=O)c1nc(NC(C)C)ncc1Br | [M+H]+ | null | null | 331.07641 | 60 | null | null | 278 | 478 | 0.030926 | CC(C)(C)OC(=O)N1CCNCC1C2=C(C=NN2)Br | 0.126238 | [
"CC(C)(C)OC(=O)N1CCNCC1C2=C(C=NN2)Br",
"COCCN1C(=O)C(=C(C=N1)NN2CCCCC2)Br",
"COCCN1C(=O)C(=C(C=N1)NC2CCNCC2)Br",
"CCCN1C(=O)C(=C(C=N1)NC2CNCC2OC)Br",
"COCCN1C(=O)C(=C(C=N1)N2CCCNCC2)Br",
"CCCN1C(=O)C(=C(C=N1)NCC2COCCN2)Br",
"COCCN1C(=O)C(=C(C=N1)NC2CCCC2N)Br",
"COCCN1C(=O)C(=C(C=N1)NCC2CCNC2)Br",
"C... | [
0.12623779475688934,
0.12486322969198227,
0.11876878887414932,
0.11013980954885483,
0.10965895652770996,
0.10597997158765793,
0.10588844120502472,
0.1049995869398117,
0.10407961905002594,
0.10119487345218658,
0.10031773895025253,
0.09892180562019348,
0.09862397611141205,
0.0975258722901344... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,226 | test | COCCCNC(=O)c1nc(NC(C)C)ncc1Br | [M+H]+ | null | null | 331.07641 | 30 | null | null | 248 | 478 | 0.010848 | CC(C)(C)OC(=O)N1CCNCC1C2=C(C=NN2)Br | 0.110128 | [
"CC(C)(C)OC(=O)N1CCNCC1C2=C(C=NN2)Br",
"CC(C)N1C(=O)C(=C(C=N1)NC2CNCC2OC)Br",
"CC(C)(C)OC(=O)N1CCNC(C1)C2=C(C=NN2)Br",
"COCCN1C(=O)C(=C(C=N1)NN2CCCCC2)Br",
"CCCNCC1COCCN1C2=C(C(=O)NC=N2)Br",
"COCCN1C(=O)C(=C(C=N1)NC2CCNCC2)Br",
"COCCN1C(=O)C(=C(C=N1)NC2CCCC2N)Br",
"CCCN1C(=O)C(=C(C=N1)NC2CNCC2OC)Br",
... | [
0.11012842506170273,
0.08476900309324265,
0.08368949592113495,
0.0825086459517479,
0.08077232539653778,
0.08001434803009033,
0.07955915480852127,
0.07856220752000809,
0.07577353715896606,
0.07526031136512756,
0.07357348501682281,
0.07127553224563599,
0.0705445185303688,
0.06999259442090988... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,227 | test | COCCCNC(=O)c1nc(NC(C)C)ncc1Br | [M+H]+ | null | null | 331.07641 | 20 | null | null | 224 | 478 | -0.008914 | CC(C)(C)OC(=O)N1CCNCC1C2=C(C=NN2)Br | 0.088961 | [
"CC(C)(C)OC(=O)N1CCNCC1C2=C(C=NN2)Br",
"CC(C)(C)OC(=O)N1CCNC(C1)C2=C(C=NN2)Br",
"CCCNCC1COCCN1C2=C(C(=O)NC=N2)Br",
"CC(C)N1C(=O)C(=C(C=N1)NC2CNCC2OC)Br",
"C1CNC(=O)C2C(C1C3C(=O)CC(N3)N)CC(N2)Br",
"CC(CO)N1CCN(CC1)C2=C(C(=O)N(N=C2)C)Br",
"CC(C)C1=C(C(=NN1)C(=O)NCC2CNCC2O)Br",
"CC(C)(CN1CCN(CC1)C2=C(C(=... | [
0.08896075189113617,
0.07508312910795212,
0.060643818229436874,
0.059339940547943115,
0.05901803821325302,
0.05846328288316727,
0.05842096358537674,
0.05779016762971878,
0.056350067257881165,
0.05570311099290848,
0.055485308170318604,
0.05515899881720543,
0.05508219078183174,
0.05401852354... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,228 | test | COCCCNC(=O)c1nc(NC(C)C)ncc1Br | [M+H]+ | null | null | 331.07641 | 60 | null | null | 278 | 478 | 0.030715 | CC(C)(C)OC(=O)N1CCNCC1C2=C(C=NN2)Br | 0.126044 | [
"CC(C)(C)OC(=O)N1CCNCC1C2=C(C=NN2)Br",
"COCCN1C(=O)C(=C(C=N1)NN2CCCCC2)Br",
"COCCN1C(=O)C(=C(C=N1)NC2CCNCC2)Br",
"CCCN1C(=O)C(=C(C=N1)NC2CNCC2OC)Br",
"COCCN1C(=O)C(=C(C=N1)N2CCCNCC2)Br",
"CCCN1C(=O)C(=C(C=N1)NCC2COCCN2)Br",
"COCCN1C(=O)C(=C(C=N1)NC2CCCC2N)Br",
"COCCN1C(=O)C(=C(C=N1)NCC2CCNC2)Br",
"C... | [
0.12604381144046783,
0.12468771636486053,
0.11855993419885635,
0.10999360680580139,
0.10943874716758728,
0.10580173879861832,
0.10569706559181213,
0.10478454828262329,
0.10394340008497238,
0.1010732427239418,
0.10010731220245361,
0.09873635321855545,
0.09844014793634415,
0.0973381325602531... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,229 | test | COCCCNC(=O)c1nc(NC(C)C)ncc1Br | [M+H]+ | null | null | 331.07641 | 30 | null | null | 248 | 478 | 0.010725 | CC(C)(C)OC(=O)N1CCNCC1C2=C(C=NN2)Br | 0.109986 | [
"CC(C)(C)OC(=O)N1CCNCC1C2=C(C=NN2)Br",
"CC(C)N1C(=O)C(=C(C=N1)NC2CNCC2OC)Br",
"CC(C)(C)OC(=O)N1CCNC(C1)C2=C(C=NN2)Br",
"COCCN1C(=O)C(=C(C=N1)NN2CCCCC2)Br",
"CCCNCC1COCCN1C2=C(C(=O)NC=N2)Br",
"COCCN1C(=O)C(=C(C=N1)NC2CCNCC2)Br",
"COCCN1C(=O)C(=C(C=N1)NC2CCCC2N)Br",
"CCCN1C(=O)C(=C(C=N1)NC2CNCC2OC)Br",
... | [
0.10998649895191193,
0.08470349758863449,
0.08358009159564972,
0.08236469328403473,
0.08068230748176575,
0.07985235750675201,
0.07941759377717972,
0.07846666872501373,
0.07562270760536194,
0.07514862716197968,
0.07340889424085617,
0.07114121317863464,
0.07040627300739288,
0.069880150258541... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,230 | test | COCCCNC(=O)c1nc(NC(C)C)ncc1Br | [M+H]+ | null | null | 331.07641 | 20 | null | null | 224 | 478 | -0.009328 | CC(C)(C)OC(=O)N1CCNCC1C2=C(C=NN2)Br | 0.088547 | [
"CC(C)(C)OC(=O)N1CCNCC1C2=C(C=NN2)Br",
"CC(C)(C)OC(=O)N1CCNC(C1)C2=C(C=NN2)Br",
"CCCNCC1COCCN1C2=C(C(=O)NC=N2)Br",
"CC(C)N1C(=O)C(=C(C=N1)NC2CNCC2OC)Br",
"C1CNC(=O)C2C(C1C3C(=O)CC(N3)N)CC(N2)Br",
"CC(CO)N1CCN(CC1)C2=C(C(=O)N(N=C2)C)Br",
"CC(C)C1=C(C(=NN1)C(=O)NCC2CNCC2O)Br",
"CC(C)(CN1CCN(CC1)C2=C(C(=... | [
0.08854681998491287,
0.07480824738740921,
0.060404982417821884,
0.05908821150660515,
0.05882980301976204,
0.05826447531580925,
0.05810270458459854,
0.0575731061398983,
0.05595163255929947,
0.05542071536183357,
0.0550660565495491,
0.054955076426267624,
0.054865796118974686,
0.05376890301704... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,231 | test | CC(C)(C)OC(=O)NCCCNc1ncc(Br)cn1 | [M+H]+ | null | null | 331.07641 | 20 | null | null | 132 | 478 | 0.044521 | CC(C)(C)OC(=O)N1CCNCC1C2=C(C=NN2)Br | 0.124373 | [
"CC(C)(C)OC(=O)N1CCNCC1C2=C(C=NN2)Br",
"COCCN1C(=O)C(=C(C=N1)NN2CCCCC2)Br",
"COCCN1C(=O)C(=C(C=N1)NC2CCNCC2)Br",
"CC(C)N1C(=O)C(=C(C=N1)NC2CNCC2OC)Br",
"CCCN1C(=O)C(=C(C=N1)NC2CNCC2OC)Br",
"COCCN1C(=O)C(=C(C=N1)N2CCCNCC2)Br",
"COCCN1C(=O)C(=C(C=N1)NC2CCCC2N)Br",
"CCCNCC1COCCN1C2=C(C(=O)NC=N2)Br",
"C... | [
0.12437258660793304,
0.1071726605296135,
0.10459375381469727,
0.10136125981807709,
0.10106808692216873,
0.09842739254236221,
0.0980430394411087,
0.09626060724258423,
0.09394942224025726,
0.0932856947183609,
0.09293118119239807,
0.09228496253490448,
0.09215276688337326,
0.09102612733840942,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,232 | test | CC(C)(C)OC(=O)NCCCNc1ncc(Br)cn1 | [M+H]+ | null | null | 331.07641 | 20 | null | null | 124 | 478 | 0.03835 | CC(C)(C)OC(=O)N1CCNCC1C2=C(C=NN2)Br | 0.116248 | [
"CC(C)(C)OC(=O)N1CCNCC1C2=C(C=NN2)Br",
"COCCN1C(=O)C(=C(C=N1)NN2CCCCC2)Br",
"CC(C)N1C(=O)C(=C(C=N1)NC2CNCC2OC)Br",
"CCCN1C(=O)C(=C(C=N1)NC2CNCC2OC)Br",
"COCCN1C(=O)C(=C(C=N1)NC2CCNCC2)Br",
"CCCNCC1COCCN1C2=C(C(=O)NC=N2)Br",
"COCCN1C(=O)C(=C(C=N1)NC2CCCC2N)Br",
"CCCN1C(=O)C(=C(C=N1)NCC2CNCCO2)Br",
"C... | [
0.11624809354543686,
0.10145457834005356,
0.09782130271196365,
0.09720650315284729,
0.09599292278289795,
0.0909460112452507,
0.09028469771146774,
0.08942314982414246,
0.08907806128263474,
0.08888103067874908,
0.08529436588287354,
0.08457265049219131,
0.08455993980169296,
0.0843056514859199... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,233 | test | CC(C)(C)OC(=O)NCCCNc1ncc(Br)cn1 | [M+H]+ | null | null | 331.07641 | 60 | null | null | 84 | 478 | 0.049056 | CC(C)(C)OC(=O)N1CCNCC1C2=C(C=NN2)Br | 0.11562 | [
"CC(C)(C)OC(=O)N1CCNCC1C2=C(C=NN2)Br",
"COCCN1C(=O)C(=C(C=N1)NN2CCCCC2)Br",
"COCCN1C(=O)C(=C(C=N1)NC2CCNCC2)Br",
"CCCN1C(=O)C(=C(C=N1)NC2CNCC2OC)Br",
"CC(C)N1C(=O)C(=C(C=N1)NC2CNCC2OC)Br",
"COCCN1C(=O)C(=C(C=N1)N2CCCNCC2)Br",
"CCCN1C(=O)C(=C(C=N1)NCC2COCCN2)Br",
"COCCN1C(=O)C(=C(C=N1)NC2CCCC2N)Br",
... | [
0.11561989784240723,
0.10715916007757187,
0.10192477703094482,
0.10142336040735245,
0.09672610461711884,
0.09414467960596085,
0.09375634044408798,
0.09311439096927643,
0.09253039211034775,
0.08706334233283997,
0.08674441277980804,
0.08551396429538727,
0.08522585779428482,
0.085037648677825... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,234 | test | CC(C)(C)OC(=O)NCCCNc1ncc(Br)cn1 | [M+H]+ | null | null | 331.07641 | 15 | null | null | 182 | 478 | 0.024441 | CC(C)(C)OC(=O)N1CCNCC1C2=C(C=NN2)Br | 0.113756 | [
"CC(C)(C)OC(=O)N1CCNCC1C2=C(C=NN2)Br",
"CC(C)N1C(=O)C(=C(C=N1)NC2CNCC2OC)Br",
"CCCNCC1COCCN1C2=C(C(=O)NC=N2)Br",
"COCCN1C(=O)C(=C(C=N1)NN2CCCCC2)Br",
"CCCN1C(=O)C(=C(C=N1)NC2CNCC2OC)Br",
"CC(C)(C)OC(=O)N1CCNC(C1)C2=C(C=NN2)Br",
"CC(C)N1C(=O)C(=C(C=N1)NCC2CNCCO2)Br",
"COCCN1C(=O)C(=C(C=N1)NC2CCNCC2)Br"... | [
0.1137557402253151,
0.09790799766778946,
0.09546498209238052,
0.09411502629518509,
0.09183536469936371,
0.08961917459964752,
0.08838510513305664,
0.08773919194936752,
0.08681321889162064,
0.08670902252197266,
0.08517812192440033,
0.08326482772827148,
0.08283241093158722,
0.0825926586985588... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,235 | test | CC(C)(C)OC(=O)NCCCNc1ncc(Br)cn1 | [M+H]+ | null | null | 331.07641 | 20 | null | null | 156 | 478 | 0.032526 | CC(C)(C)OC(=O)N1CCNCC1C2=C(C=NN2)Br | 0.118321 | [
"CC(C)(C)OC(=O)N1CCNCC1C2=C(C=NN2)Br",
"CC(C)N1C(=O)C(=C(C=N1)NC2CNCC2OC)Br",
"COCCN1C(=O)C(=C(C=N1)NN2CCCCC2)Br",
"CCCN1C(=O)C(=C(C=N1)NC2CNCC2OC)Br",
"CCCNCC1COCCN1C2=C(C(=O)NC=N2)Br",
"COCCN1C(=O)C(=C(C=N1)NC2CCNCC2)Br",
"CC(C)(C)OC(=O)N1CCNC(C1)C2=C(C=NN2)Br",
"COCCN1C(=O)C(=C(C=N1)NC2CCCC2N)Br",
... | [
0.11832115054130554,
0.10109995305538177,
0.09894254803657532,
0.095405712723732,
0.09490140527486801,
0.09323076158761978,
0.09234445542097092,
0.08972834050655365,
0.08910644799470901,
0.0883047953248024,
0.0873475968837738,
0.08651622384786606,
0.0860249325633049,
0.08560094237327576,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,236 | test | CC(C)n1cc(S(=O)(=O)NC2CCC(F)(F)CC2)cn1 | [M-H]- | null | null | 306.10933 | 20 | null | null | 20 | 113 | 0.041291 | CN1C=C(C=C1CNC2CC2)S(=O)(=O)N(C)CC(F)F | 0.081732 | [
"CN1C=C(C=C1CNC2CC2)S(=O)(=O)N(C)CC(F)F",
"CCN1C=C(C=C1CNC2CC2)S(=O)(=O)NCC(F)F",
"CCNCC1=CC(=CN1C2CC2)S(=O)(=O)NCC(F)F",
"CCCNCC1=C(N(N=C1)C2CCS(=O)(=O)C2)C(F)F",
"CCNCC1=C(N(N=C1)C2(CCS(=O)(=O)C2)C)C(F)F",
"CNCC1=CC(=CN1C2CC2)S(=O)(=O)N(C)CC(F)F",
"CC1CCCN(C1)S(=O)(=O)C2=C(N(N=C2C)C(F)F)C",
"CC1CCN(... | [
0.08173160254955292,
0.07627369463443756,
0.0721065104007721,
0.07166023552417755,
0.06905082613229752,
0.06704159080982208,
0.06635603308677673,
0.06378884613513947,
0.05942844599485397,
0.057857077568769455,
0.05580725893378258,
0.05269218236207962,
0.05062248185276985,
0.048271052539348... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,237 | test | CC(C)n1cc(S(=O)(=O)NC2CCC(F)(F)CC2)cn1 | [M-H]- | null | null | 306.10933 | 20 | null | null | 16 | 113 | 0.040317 | CCNCC1=C(N(N=C1)C2(CCS(=O)(=O)C2)C)C(F)F | 0.063369 | [
"CCNCC1=C(N(N=C1)C2(CCS(=O)(=O)C2)C)C(F)F",
"CN1C=C(C=C1CNC2CC2)S(=O)(=O)N(C)CC(F)F",
"CCCNCC1=C(N(N=C1)C2CCS(=O)(=O)C2)C(F)F",
"CN1C=CC(=N1)N(C)S(=O)(=O)CC2CCCC(C2)(F)F",
"CN1C=CC(=N1)N(C)S(=O)(=O)CC2CCCCC2(F)F",
"CC1CCCN(C1)S(=O)(=O)C2=C(N(N=C2C)C(F)F)C",
"CCN1C=C(C=C1CNC2CC2)S(=O)(=O)NCC(F)F",
"CNC... | [
0.06336904317140579,
0.06084481254220009,
0.05469983071088791,
0.0544726587831974,
0.05164911225438118,
0.05094609409570694,
0.049195803701877594,
0.048758696764707565,
0.04868968203663826,
0.047319091856479645,
0.04698651656508446,
0.044367700815200806,
0.04068209230899811,
0.040465459227... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,238 | test | CC(C)n1cc(S(=O)(=O)NC2CCC(F)(F)CC2)cn1 | [M-H]- | null | null | 306.10933 | 60 | null | null | 18 | 113 | 0.064295 | CCCNCC1=C(N(N=C1)C2CCS(=O)(=O)C2)C(F)F | 0.098686 | [
"CCCNCC1=C(N(N=C1)C2CCS(=O)(=O)C2)C(F)F",
"CCN(C1=NC(=CS1)CNCCOCC(F)F)C(=O)C",
"CCNCC1=CC(=CN1C2CC2)S(=O)(=O)NCC(F)F",
"CCNCCCN(C)S(=O)(=O)NC1=CC(=C(C=C1)F)F",
"CCNCC1=C(N(N=C1)C2(CCS(=O)(=O)C2)C)C(F)F",
"CN(C)C(=O)NCCNCC1=CC=C(O1)CSC(F)F",
"CN1C=C(C=C1CNC2CC2)S(=O)(=O)N(C)CC(F)F",
"CCNCCCN(C)S(=O)(=O... | [
0.09868595004081726,
0.08692798018455505,
0.08649754524230957,
0.07689929753541946,
0.07636984437704086,
0.07629071176052094,
0.07624885439872742,
0.0746605172753334,
0.07373504340648651,
0.07184198498725891,
0.07167639583349228,
0.07096078991889954,
0.07063426077365875,
0.0685869902372360... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,239 | test | CC(C)n1cc(S(=O)(=O)NC2CCC(F)(F)CC2)cn1 | [M-H]- | null | null | 306.10933 | 20 | null | null | 9 | 113 | 0.022308 | CC1CCCN(C1)S(=O)(=O)C2=C(N(N=C2C)C(F)F)C | 0.036641 | [
"CC1CCCN(C1)S(=O)(=O)C2=C(N(N=C2C)C(F)F)C",
"CC1CCN(CC1)S(=O)(=O)C2=C(N(N=C2C)C(F)F)C",
"CN1C=CC(=N1)N(C)S(=O)(=O)CC2CCCC(C2)(F)F",
"CCC1CCCC1NS(=O)(=O)C2=CN(N=C2)CC(F)F",
"CN1C=CC(=N1)N(C)S(=O)(=O)CC2CCCCC2(F)F",
"CN1C=C(C=C1CNC2CC2)S(=O)(=O)N(C)CC(F)F",
"CC(C1=NN(C=C1)C)NS(=O)(=O)CC2CCCC2(F)F",
"CCN... | [
0.036641016602516174,
0.0346936471760273,
0.028435885906219482,
0.026952609419822693,
0.02694922871887684,
0.026417765766382217,
0.023776300251483917,
0.02311323955655098,
0.022307507693767548,
0.019216766580939293,
0.01879723370075226,
0.01741218753159046,
0.016958370804786682,
0.01452837... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,240 | test | CC(C)n1cc(S(=O)(=O)NC2CCC(F)(F)CC2)cn1 | [M-H]- | null | null | 306.10933 | 45 | null | null | 9 | 113 | 0.039325 | CCCNCC1=C(N(N=C1)C2CCS(=O)(=O)C2)C(F)F | 0.058751 | [
"CCCNCC1=C(N(N=C1)C2CCS(=O)(=O)C2)C(F)F",
"CCNCC1=C(N(N=C1)C2(CCS(=O)(=O)C2)C)C(F)F",
"CN1C=CC(=N1)N(C)S(=O)(=O)CC2CCCC(C2)(F)F",
"CN1C=CC(=N1)N(C)S(=O)(=O)CC2CCCCC2(F)F",
"CCN(C1=NC(=CS1)CNCCOCC(F)F)C(=O)C",
"CN1C=C(C=C1CNC2CC2)S(=O)(=O)N(C)CC(F)F",
"CCNCCCN(C)S(=O)(=O)NC1=C(C=CC=C1F)F",
"CC1CN(CC(C1... | [
0.0587509423494339,
0.05621150881052017,
0.049533456563949585,
0.04866713657975197,
0.04503132030367851,
0.04275820404291153,
0.03982298821210861,
0.03943251073360443,
0.03932470828294754,
0.03866579383611679,
0.03738410398364067,
0.03687767684459686,
0.03652474284172058,
0.036172069609165... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,241 | test | CC(C)n1cc(S(=O)(=O)NC2CCC(F)(F)CC2)cn1 | [M-H]- | null | null | 306.10933 | 60 | null | null | 19 | 113 | 0.064523 | CCCNCC1=C(N(N=C1)C2CCS(=O)(=O)C2)C(F)F | 0.099739 | [
"CCCNCC1=C(N(N=C1)C2CCS(=O)(=O)C2)C(F)F",
"CCNCC1=CC(=CN1C2CC2)S(=O)(=O)NCC(F)F",
"CCN(C1=NC(=CS1)CNCCOCC(F)F)C(=O)C",
"CN1C=C(C=C1CNC2CC2)S(=O)(=O)N(C)CC(F)F",
"CCNCC1=C(N(N=C1)C2(CCS(=O)(=O)C2)C)C(F)F",
"CCNCCCN(C)S(=O)(=O)NC1=CC(=C(C=C1)F)F",
"CN(C)C(=O)NCCNCC1=CC=C(O1)CSC(F)F",
"CCNCCCN(C)S(=O)(=O... | [
0.09973923861980438,
0.08784275501966476,
0.08711475133895874,
0.07755622267723083,
0.07713132351636887,
0.07692070305347443,
0.07667434215545654,
0.07449150830507278,
0.0736735612154007,
0.07336213439702988,
0.0717516615986824,
0.07149554044008255,
0.07146225869655609,
0.0684153288602829,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,242 | test | CC(C)n1cc(S(=O)(=O)NC2CCC(F)(F)CC2)cn1 | [M-H]- | null | null | 306.10933 | 20 | null | null | 9 | 113 | 0.021481 | CC1CCCN(C1)S(=O)(=O)C2=C(N(N=C2C)C(F)F)C | 0.036481 | [
"CC1CCCN(C1)S(=O)(=O)C2=C(N(N=C2C)C(F)F)C",
"CC1CCN(CC1)S(=O)(=O)C2=C(N(N=C2C)C(F)F)C",
"CN1C=CC(=N1)N(C)S(=O)(=O)CC2CCCC(C2)(F)F",
"CCC1CCCC1NS(=O)(=O)C2=CN(N=C2)CC(F)F",
"CN1C=CC(=N1)N(C)S(=O)(=O)CC2CCCCC2(F)F",
"CN1C=C(C=C1CNC2CC2)S(=O)(=O)N(C)CC(F)F",
"CC(C1=NN(C=C1)C)NS(=O)(=O)CC2CCCC2(F)F",
"CCN... | [
0.03648079186677933,
0.0349138081073761,
0.027391981333494186,
0.026178454980254173,
0.02573070302605629,
0.02550196275115013,
0.023355180397629738,
0.022128121927380562,
0.02148093841969967,
0.018289508298039436,
0.018203219398856163,
0.01688607595860958,
0.016379395499825478,
0.013668579... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,243 | test | CC(C)n1cc(S(=O)(=O)NC2CCC(F)(F)CC2)cn1 | [M-H]- | null | null | 306.10933 | 45 | null | null | 8 | 113 | 0.039157 | CCCNCC1=C(N(N=C1)C2CCS(=O)(=O)C2)C(F)F | 0.058878 | [
"CCCNCC1=C(N(N=C1)C2CCS(=O)(=O)C2)C(F)F",
"CCNCC1=C(N(N=C1)C2(CCS(=O)(=O)C2)C)C(F)F",
"CN1C=CC(=N1)N(C)S(=O)(=O)CC2CCCC(C2)(F)F",
"CN1C=CC(=N1)N(C)S(=O)(=O)CC2CCCCC2(F)F",
"CCN(C1=NC(=CS1)CNCCOCC(F)F)C(=O)C",
"CN1C=C(C=C1CNC2CC2)S(=O)(=O)N(C)CC(F)F",
"CCNCCCN(C)S(=O)(=O)NC1=C(C=CC=C1F)F",
"CC(C)n1cc(S... | [
0.05887817591428757,
0.05587182193994522,
0.049102939665317535,
0.04824310541152954,
0.044609375298023224,
0.042445775121450424,
0.03934268653392792,
0.039157167077064514,
0.03902650997042656,
0.03844933211803436,
0.03706948831677437,
0.03633994609117508,
0.036280542612075806,
0.0356286689... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,244 | test | CC(C)n1cc(S(=O)(=O)NC2CCC(F)(F)CC2)cn1 | [M+Cl]- | null | null | 342.08601 | 20 | null | null | 91 | 113 | 0.046218 | CN(C)CCCN(C)S(=O)(=O)C1=CC(=CC(=C1F)F)N | 0.097809 | [
"CN(C)CCCN(C)S(=O)(=O)C1=CC(=CC(=C1F)F)N",
"CC(CCN(C)C)NS(=O)(=O)C1=C(C(=C(C=C1)F)N)F",
"CC(CCN(C)C)NS(=O)(=O)C1=C(C=C(C(=C1)N)F)F",
"CC(C)(CNS(=O)(=O)C1=CC(=CC(=C1F)F)N)N(C)C",
"CN(C)CCN(C)S(=O)(=O)C1=CC(=CC(=C1F)F)CN",
"CC(CCN(C)C)NS(=O)(=O)C1=CC(=CC(=C1F)F)N",
"CC(CN(C)C)NS(=O)(=O)C1=CC(=CC(=C1F)F)CN... | [
0.09780865907669067,
0.097791388630867,
0.0976303368806839,
0.09650681912899017,
0.0962233692407608,
0.09528213739395142,
0.09431286156177521,
0.09267077594995499,
0.09127599000930786,
0.09122097492218018,
0.09103180468082428,
0.09034893661737442,
0.08985535055398941,
0.08969499915838242,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,245 | test | CC(C)n1cc(S(=O)(=O)NC2CCC(F)(F)CC2)cn1 | [M+Cl]- | null | null | 342.08601 | 20 | null | null | 90 | 113 | 0.045486 | CN(C)CCCN(C)S(=O)(=O)C1=CC(=CC(=C1F)F)N | 0.105191 | [
"CN(C)CCCN(C)S(=O)(=O)C1=CC(=CC(=C1F)F)N",
"CC(CCN(C)C)NS(=O)(=O)C1=C(C=C(C(=C1)N)F)F",
"CC(CCN(C)C)NS(=O)(=O)C1=C(C(=C(C=C1)F)N)F",
"CN(C)CCN(C)S(=O)(=O)C1=CC(=CC(=C1F)F)CN",
"CC(C)(CNS(=O)(=O)C1=CC(=CC(=C1F)F)N)N(C)C",
"CC(CCN(C)C)NS(=O)(=O)C1=CC(=CC(=C1F)F)N",
"CN(C)CCCN(C)S(=O)(=O)C1=C(C(=C(C=C1)F)N... | [
0.10519065707921982,
0.10421400517225266,
0.10405552387237549,
0.10224635154008865,
0.10164681822061539,
0.10031194239854813,
0.10022582858800888,
0.09869091212749481,
0.09788018465042114,
0.09782104939222336,
0.09701532870531082,
0.09630724787712097,
0.09566003084182739,
0.095066733658313... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
506,246 | test | CC(C)n1cc(S(=O)(=O)NC2CCC(F)(F)CC2)cn1 | [M+Cl]- | null | null | 342.08601 | 60 | null | null | 61 | 113 | 0.043676 | CCNCCCN(C)S(=O)(=O)NC1=CC(=CC(=C1)F)F | 0.079169 | [
"CCNCCCN(C)S(=O)(=O)NC1=CC(=CC(=C1)F)F",
"CCNCCCN(C)S(=O)(=O)NC1=C(C=CC=C1F)F",
"CCNCCCN(C)S(=O)(=O)NC1=C(C=CC(=C1)F)F",
"CCNCCCN(C)S(=O)(=O)NC1=C(C(=CC=C1)F)F",
"CCNCCCN(C)S(=O)(=O)NC1=CC(=C(C=C1)F)F",
"CCNCCCN(C)S(=O)(=O)NC1=C(C=C(C=C1)F)F",
"CCN(C1=NC(=CS1)CNCCOCC(F)F)C(=O)C",
"CNCCCN(C)S(=O)(=O)NC... | [
0.07916878163814545,
0.07555808126926422,
0.07518851011991501,
0.07517042756080627,
0.07468163967132568,
0.0727531835436821,
0.071334108710289,
0.06420460343360901,
0.06243311986327171,
0.06116865575313568,
0.06048887223005295,
0.060408417135477066,
0.06013817340135574,
0.05840024352073669... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
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