sample_idx int64 503k 560k | fold stringclasses 1
value | smiles stringlengths 11 317 | adduct stringclasses 11
values | precursor_type null | ionmode null | precursor_mz float64 115 1.47k | collision_energy float64 15 75 | instrument_type null | spectrum_id null | rank int64 1 31.5k | n_candidates int64 2 31.5k | gt_score float64 -0.36 0.72 | top1_smiles stringlengths 8 317 | top1_score float64 -0.31 0.74 | top_candidates listlengths 2 50 | top_scores listlengths 2 50 | method stringclasses 4
values | display_name stringclasses 4
values | score_semantics stringclasses 1
value | zero_spectrum_embedding int64 0 0 ⌀ | tie_break_rule stringclasses 1
value | n_top_score_ties int64 1 3 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
505,547 | test | FC(F)(F)c1nc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)ncc1 | [M+H]+ | null | null | 315.11757 | 30 | null | null | 70 | 172 | 0.08442 | CC1=CC(=NC(=N1)N2CC(C2)(C3=CN=NN3C)O)C(F)(F)F | 0.112027 | [
"CC1=CC(=NC(=N1)N2CC(C2)(C3=CN=NN3C)O)C(F)(F)F",
"CC1=CC(=C(N=N1)N2CC(C2)(C3=CN=NN3C)O)C(F)(F)F",
"CC1=CC(=CC(=N1)N2CCOC(C2)C3=NNN=N3)C(F)(F)F",
"CC1=CC(=NC(=N1)N2CCOC(C2)C3=NC=NN3)C(F)(F)F",
"CN1C(=CC(=N1)C(F)(F)F)C(=O)NC2CCCN3C2=NC=N3",
"CCOC1=NC(=CN=C1)N2CCN3C(=NN=C3C(F)(F)F)C2",
"C1CN(CC1(CN2C=CN=N2... | [
0.11202740669250488,
0.1080428883433342,
0.10778386145830154,
0.1077517420053482,
0.10235127806663513,
0.10062573850154877,
0.09990838170051575,
0.09965389966964722,
0.09895585477352142,
0.09883546084165573,
0.09821861982345581,
0.09749078750610352,
0.09745170176029205,
0.09698157012462616... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,548 | test | FC(F)(F)c1nc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)ncc1 | [M+H]+ | null | null | 315.11757 | 20 | null | null | 73 | 172 | 0.106756 | CC1=CC(=CC(=N1)N2CCOC(C2)C3=NNN=N3)C(F)(F)F | 0.142459 | [
"CC1=CC(=CC(=N1)N2CCOC(C2)C3=NNN=N3)C(F)(F)F",
"CC1=CC(=NC(=N1)N2CCC(C2)(C3=NNN=C3)O)C(F)(F)F",
"CC1=CC(=NC(=N1)NC2COCC2N3C=CN=N3)C(F)(F)F",
"COC1CC(N(C1)C2=NN=C(C=C2)C(F)(F)F)C3=NC=NN3",
"C1C(CC1N)C2=CC(=NC=N2)NCC3=NOC(=N3)C(F)(F)F",
"COC1CN(CC1C2=NNN=C2)C3=NN=C(C=C3)C(F)(F)F",
"C1CC(CN(C1)C2=NN=C(C=C2... | [
0.14245858788490295,
0.1346372663974762,
0.13423970341682434,
0.13230903446674347,
0.130549356341362,
0.12998487055301666,
0.12878182530403137,
0.1280716508626938,
0.1279141902923584,
0.12770487368106842,
0.12760046124458313,
0.12717029452323914,
0.12689271569252014,
0.1257103681564331,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,549 | test | Cc1cc(C)nc(Nc2ccccc2)n1 | [M+H]+ | null | null | 200.11822 | 20 | null | null | 3,116 | 3,946 | -0.004593 | c1cnc2c(n1)CC1CC3CNCC1=C23 | 0.136117 | [
"c1cnc2c(n1)CC1CC3CNCC1=C23",
"CN1C2=CCN=CC=C2C2C=CN=CC21",
"C1=CN2C(CCN2c2ccccc2)N=C1",
"Cc1ccc2c(c1)Cc1nc(C)nn1C2",
"CN1C=Cc2c(c3cnccc3n2C)C1",
"C1=CNC(c2ncc3n2CCC=C3)C=C1",
"c1cc2c(cn1)C1CC3N=NCC3C2C1",
"c1cc2nc3n(c2c2c1CCN2)CCC3",
"CN1C=CC2C(=C1)N=C1C(N)=CC=CC12",
"CC1=CN=C2C=CC3(N)C=CC(=N1)C2... | [
0.136117085814476,
0.12862266600131989,
0.12765206396579742,
0.12358718365430832,
0.12334144115447998,
0.12176563590765,
0.12103445082902908,
0.12074433267116547,
0.12065503746271133,
0.12058849632740021,
0.12054722756147385,
0.11667797714471817,
0.11455381661653519,
0.11349359154701233,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,550 | test | Cc1cc(C)nc(Nc2ccccc2)n1 | [M+H]+ | null | null | 200.11822 | 20 | null | null | 2,598 | 3,946 | 0.019586 | c1cnc2c(n1)CC1CC3CNCC1=C23 | 0.126602 | [
"c1cnc2c(n1)CC1CC3CNCC1=C23",
"CN1C2=CCN=CC=C2C2C=CN=CC21",
"CN1C=Cc2c(c3cnccc3n2C)C1",
"CCN1C=Nc2[nH]c3ccccc3c2C1",
"Cc1ccc2c(c1)Cc1nc(C)nn1C2",
"CN1N=CN2c3ccccc3C3CC3C12",
"C1=CN2C(CCN2c2ccccc2)N=C1",
"C1=CNC(c2ncc3n2CCC=C3)C=C1",
"Cc1ccc2c(c1)CNCc1[nH]cnc1-2",
"CN1C=CN2C1=NCC1=C2C=CCC=C1",
"C... | [
0.12660151720046997,
0.12333624809980392,
0.12327678501605988,
0.12164227664470673,
0.11872167140245438,
0.11862950026988983,
0.11747273802757263,
0.11289095133543015,
0.11234429478645325,
0.11179859936237335,
0.11146335303783417,
0.11042580008506775,
0.11008386313915253,
0.109988749027252... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,551 | test | Cc1cc(C)nc(Nc2ccccc2)n1 | [M+H]+ | null | null | 200.11822 | 60 | null | null | 2,698 | 3,946 | 0.073163 | CN(C)N=Cc1ccc2ccccc2n1 | 0.15263 | [
"CN(C)N=Cc1ccc2ccccc2n1",
"CN(C)N=Cc1cnc2ccccc2c1",
"CN1C=Cc2c(c3cnccc3n2C)C1",
"CN(C)C=Cc1cnc2ccccc2n1",
"C=CC=CN=C1Cc2cccnc2N1C",
"Cn1ccnc1C1NCc2ccccc21",
"Cn1nccc1C1NCc2ccccc21",
"Cc1ccc2c(c1)CNCc1[nH]cnc1-2",
"C=CCN=C(C)c1nc2ccccc2[nH]1",
"C=CCN=C1CN=Cc2ccccc2N1",
"CC1Cc2nc3ccccc3c(=N)n2C1",... | [
0.15262989699840546,
0.15068474411964417,
0.14702364802360535,
0.14608541131019592,
0.14402881264686584,
0.14016275107860565,
0.1397184431552887,
0.13959349691867828,
0.1365842968225479,
0.13644418120384216,
0.1364220529794693,
0.13634711503982544,
0.13572795689105988,
0.13457690179347992,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,552 | test | Cc1cc(C)nc(Nc2ccccc2)n1 | [M+H]+ | null | null | 200.11822 | 20 | null | null | 589 | 3,946 | 0.0358 | Cc1c(C)n(C)c2nc3ccccn3c12 | 0.122271 | [
"Cc1c(C)n(C)c2nc3ccccn3c12",
"Cc1c(C)n(C)c2ccc3[nH]cnc3c12",
"C1=CCC(Nc2nc3ccccc3[nH]2)C1",
"Cc1c(N)n(C)c2cc3ccccn3c12",
"Cc1c(N)n(C)c2cc3ccccc3n12",
"Cc1nc2c([nH]1)CCNc1ccccc1-2",
"CC(C)n1ccn2c3ccccc3nc12",
"CCN1C=Nc2[nH]c3ccccc3c2C1",
"Cc1nc2n(c1C)CNc1ccccc1-2",
"Cc1nc2c3ccccc3n(C)c2n1C",
"CN1... | [
0.12227063626050949,
0.10960996150970459,
0.10100798308849335,
0.09906622767448425,
0.09685173630714417,
0.09550169110298157,
0.09466142952442169,
0.09313932061195374,
0.09246205538511276,
0.09157774597406387,
0.09038808196783066,
0.09003216028213501,
0.08896215260028839,
0.084349408745765... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,553 | test | Cc1cc(C)nc(Nc2ccccc2)n1 | [M+H]+ | null | null | 200.11822 | 60 | null | null | 2,688 | 3,946 | 0.07341 | CN(C)N=Cc1ccc2ccccc2n1 | 0.152808 | [
"CN(C)N=Cc1ccc2ccccc2n1",
"CN(C)N=Cc1cnc2ccccc2c1",
"CN1C=Cc2c(c3cnccc3n2C)C1",
"CN(C)C=Cc1cnc2ccccc2n1",
"C=CC=CN=C1Cc2cccnc2N1C",
"Cn1ccnc1C1NCc2ccccc21",
"Cn1nccc1C1NCc2ccccc21",
"Cc1ccc2c(c1)CNCc1[nH]cnc1-2",
"C=CCN=C1CN=Cc2ccccc2N1",
"Cn1cccc1C=NCc1cccnc1",
"C=CCN=C(C)c1nc2ccccc2[nH]1",
"... | [
0.15280753374099731,
0.15077795088291168,
0.146633118391037,
0.14611850678920746,
0.14443297684192657,
0.14057475328445435,
0.14011207222938538,
0.1392952799797058,
0.13675248622894287,
0.1364806890487671,
0.13644884526729584,
0.13599804043769836,
0.1359620839357376,
0.13415421545505524,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,554 | test | Cc1cc(C)nc(Nc2ccccc2)n1 | [M+H]+ | null | null | 200.11822 | 20 | null | null | 589 | 3,946 | 0.035838 | Cc1c(C)n(C)c2nc3ccccn3c12 | 0.122299 | [
"Cc1c(C)n(C)c2nc3ccccn3c12",
"Cc1c(C)n(C)c2ccc3[nH]cnc3c12",
"C1=CCC(Nc2nc3ccccc3[nH]2)C1",
"Cc1c(N)n(C)c2cc3ccccn3c12",
"Cc1c(N)n(C)c2cc3ccccc3n12",
"Cc1nc2c([nH]1)CCNc1ccccc1-2",
"CC(C)n1ccn2c3ccccc3nc12",
"CCN1C=Nc2[nH]c3ccccc3c2C1",
"Cc1nc2n(c1C)CNc1ccccc1-2",
"Cc1nc2c3ccccc3n(C)c2n1C",
"CN1... | [
0.12229949235916138,
0.10964110493659973,
0.10103430598974228,
0.09909725189208984,
0.09688533842563629,
0.09552589058876038,
0.0946892574429512,
0.09315642714500427,
0.09248751401901245,
0.09160279482603073,
0.09039968252182007,
0.09005353599786758,
0.08899939060211182,
0.0843722149729728... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,555 | test | Cc1c(CNC(=O)c2ccc(C(=O)O)o2)cnn1C | [M-H]- | null | null | 262.08333 | 15 | null | null | 343 | 4,658 | 0.062953 | C1=CC=C(C=C1)CC(C(=O)OC2C(=O)NC(=O)N2)N | 0.091131 | [
"C1=CC=C(C=C1)CC(C(=O)OC2C(=O)NC(=O)N2)N",
"CC(C(=O)NC)N1C(=O)C2=C(C=CC=C2O)NC1=O",
"CC1=CC(=O)C2=C(NN=C2C1=O)CCNC(=O)OC",
"C1=CC=C2C(=C1)C(=O)N(C(=O)N2)CCNCC(=O)O",
"COC1=CC2=C(C=C1)C(=O)C(=O)N2CCC(=O)NN",
"C1CCC(CC1)N2C(=O)C3=CC(=O)NC(=O)N3C2=O",
"CC1=C(C2=C(O1)N=CNC2=O)C(=O)N3CCCCO3",
"CN1C(=C(C=N1... | [
0.09113126248121262,
0.08847883343696594,
0.08773334324359894,
0.08746765553951263,
0.08639495819807053,
0.08595523238182068,
0.08575476706027985,
0.0843060165643692,
0.083685502409935,
0.08320251852273941,
0.0815567672252655,
0.08149612694978714,
0.08116031438112259,
0.0806320384144783,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,556 | test | Cc1c(CNC(=O)c2ccc(C(=O)O)o2)cnn1C | [M-H]- | null | null | 262.08333 | 15 | null | null | 59 | 4,658 | 0.082705 | CC(=O)C1=CNC(=C1)C(=O)NC2CCC(=O)NC2=O | 0.101327 | [
"CC(=O)C1=CNC(=C1)C(=O)NC2CCC(=O)NC2=O",
"C1=CC=C2C(=C1)C(=O)N(C(=O)N2)CCNCC(=O)O",
"C(CC(C(=O)OCCC#N)C(=O)OCCC#N)C#N",
"CN1C(=C(C=N1)C(=O)O)N2C(=O)C3CCCC3C2=O",
"CCOC(=O)NCN1C(=O)C2=CC=CC=C2NC1=O",
"CN1C=C(C=CC1=O)C(=O)NC2CCC(=O)NC2=O",
"C1CC1C2=CC(=NO2)C(=O)NC3CCC(=O)NC3=O",
"CC1(C(=O)NC(=O)CN1C(=O)... | [
0.10132725536823273,
0.09638360142707825,
0.09387794137001038,
0.09249746799468994,
0.09133605659008026,
0.09125130623579025,
0.09104704856872559,
0.09010055661201477,
0.09003229439258575,
0.08929449319839478,
0.0880560427904129,
0.08798040449619293,
0.08786112070083618,
0.0872066766023635... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,557 | test | Cc1c(CNC(=O)c2ccc(C(=O)O)o2)cnn1C | [M-H]- | null | null | 262.08333 | 20 | null | null | 73 | 4,658 | 0.082196 | C(CC(C(=O)OCCC#N)C(=O)OCCC#N)C#N | 0.102674 | [
"C(CC(C(=O)OCCC#N)C(=O)OCCC#N)C#N",
"COC(=O)CN(CC(=O)OC)C=CC=C(C#N)C#N",
"CC(=O)C1=CNC(=C1)C(=O)NC2CCC(=O)NC2=O",
"C1CN(CCN1C(=O)C2=CN=CC=C2)C(=O)C(=O)O",
"C1CN(CC(=O)N1)C(=O)C(=O)NC2=CC=CC=C2O",
"CC1(C(=O)NC(=O)CN1C(=O)C2=CC=CNC2=O)C",
"C1CC(=O)NC1CNC(=O)C2=C(C=NC=C2)C(=O)O",
"C1CC(C(=O)NC1)NC(=O)C2=... | [
0.10267369449138641,
0.10233759880065918,
0.1020292118191719,
0.09445837885141373,
0.09338285028934479,
0.09272092580795288,
0.09139591455459595,
0.09135571122169495,
0.09113503992557526,
0.09109775722026825,
0.09096747636795044,
0.09081804752349854,
0.09046774357557297,
0.0901647955179214... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,558 | test | Cc1c(CNC(=O)c2ccc(C(=O)O)o2)cnn1C | [M-H]- | null | null | 262.08333 | 60 | null | null | 347 | 4,658 | 0.057319 | CC(C(=O)NC)N1C(=O)C2=C(C=CC=C2O)NC1=O | 0.086422 | [
"CC(C(=O)NC)N1C(=O)C2=C(C=CC=C2O)NC1=O",
"CC1=CC(=O)C2=C(NN=C2C1=O)CCNC(=O)OC",
"CC(C(=O)NN)N1C2=C(C=C(C=C2)OC)C(=O)C1=O",
"CC1=C(C2=C(O1)N=CNC2=O)C(=O)N3CCCCO3",
"C1=CC=C(C=C1)CC(C(=O)OC2C(=O)NC(=O)N2)N",
"CC(C)N1C2=C(C=CC=N2)N(C(=O)C1=O)CC(=O)O",
"C1CCC(CC1)N2C(=O)C3=CC(=O)NC(=O)N3C2=O",
"CC(C)CN1C2... | [
0.08642198145389557,
0.08460430800914764,
0.08383908867835999,
0.08295655995607376,
0.08268693089485168,
0.08248268812894821,
0.08134938776493073,
0.08117824047803879,
0.08071551471948624,
0.08039242029190063,
0.07908504456281662,
0.0785592719912529,
0.07813749462366104,
0.0780015289783477... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,559 | test | Cc1c(CNC(=O)c2ccc(C(=O)O)o2)cnn1C | [M-H]- | null | null | 262.08333 | 15 | null | null | 195 | 4,658 | 0.066524 | CC(=O)C1=CNC(=C1)C(=O)NC2CCC(=O)NC2=O | 0.089184 | [
"CC(=O)C1=CNC(=C1)C(=O)NC2CCC(=O)NC2=O",
"C(CC(C(=O)OCCC#N)C(=O)OCCC#N)C#N",
"COC(=O)CN(CC(=O)OC)C=CC=C(C#N)C#N",
"C1CC1C2=CC(=NO2)C(=O)NC3CCC(=O)NC3=O",
"C1C2COCC2(CN1C(=O)C3=NN=CC=C3)C(=O)O",
"C1CN(CC(=O)N1)C(=O)C(=O)NC2=CC=CC=C2O",
"C1CN(CCN1C(=O)C2=CN=CC=C2)C(=O)C(=O)O",
"C1CC(C(=O)NC1)NC(=O)C2=C(... | [
0.0891837403178215,
0.08882834017276764,
0.08537667989730835,
0.08481413125991821,
0.08101323246955872,
0.07971638441085815,
0.07961603999137878,
0.07898588478565216,
0.07888570427894592,
0.07844565808773041,
0.07839855551719666,
0.077928327023983,
0.07747223228216171,
0.07695494592189789,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,560 | test | O=C1CCC(NC(=O)c2conc2C2CC2)C(=O)N1 | [M-H]- | null | null | 262.08333 | 20 | null | null | 1,384 | 4,658 | 0.084546 | C1=CC(=O)N(C1=O)CCNCCN2C(=O)C=CC2=O | 0.126728 | [
"C1=CC(=O)N(C1=O)CCNCCN2C(=O)C=CC2=O",
"CC(=O)C1=CNC(=C1)C(=O)NC2CCC(=O)NC2=O",
"COC1=CC2=C(C=C1)C(=O)C(=O)N2CCC(=O)NN",
"CC1=CC(=O)C2=C(NN=C2C1=O)CCNC(=O)OC",
"CC1=C(C2=C(O1)N=CNC2=O)C(=O)N3CCCCO3",
"C1=CC=C2C(=C1)C(=O)N(C(=O)N2CC(=O)O)CCN",
"CN1C(=C(C=N1)C(=O)O)N2C(=O)C3CCCC3C2=O",
"CN1C=CN=C1CN2C=C... | [
0.12672770023345947,
0.12349487096071243,
0.12258730828762054,
0.12124353647232056,
0.12028355896472931,
0.1196618527173996,
0.1194513663649559,
0.11939234286546707,
0.11904673278331757,
0.11868741363286972,
0.11868688464164734,
0.11852513253688812,
0.11830757558345795,
0.1177288144826889,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,561 | test | O=C1CCC(NC(=O)c2conc2C2CC2)C(=O)N1 | [M-H]- | null | null | 262.08333 | 20 | null | null | 1,596 | 4,658 | 0.083139 | CC1=CC(=O)C2=C(NN=C2C1=O)CCNC(=O)OC | 0.125733 | [
"CC1=CC(=O)C2=C(NN=C2C1=O)CCNC(=O)OC",
"CC1=C(C2=C(O1)N=CNC2=O)C(=O)N3CCCCO3",
"COC1=CC2=C(C=C1)C(=O)C(=O)N2CCC(=O)NN",
"C1CCC(CC1)N2C(=O)C3=CC(=O)NC(=O)N3C2=O",
"CN1C(=C(C=N1)C(=O)O)N2C(=O)C3CCCC3C2=O",
"CC(C(=O)NN)N1C2=C(C=C(C=C2)OC)C(=O)C1=O",
"C1=CC(=O)N(C1=O)CCNCCN2C(=O)C=CC2=O",
"CN1C=CN=C1CN2C=... | [
0.1257329285144806,
0.1257130652666092,
0.12467747181653976,
0.12385311722755432,
0.12295560538768768,
0.12289117276668549,
0.1228371262550354,
0.12166476249694824,
0.12112729996442795,
0.12082057446241379,
0.12054188549518585,
0.12040228396654129,
0.1203697919845581,
0.12030994892120361,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,562 | test | O=C1CCC(NC(=O)c2conc2C2CC2)C(=O)N1 | [M-H]- | null | null | 262.08333 | 60 | null | null | 2,470 | 4,658 | 0.040161 | CC(C(=O)NC)N1C(=O)C2=C(C=CC=C2O)NC1=O | 0.100304 | [
"CC(C(=O)NC)N1C(=O)C2=C(C=CC=C2O)NC1=O",
"CC1=CC(=O)C2=C(NN=C2C1=O)CCNC(=O)OC",
"COC1=CC2=C(C=C1)C(=O)C(=O)N2CCC(=O)NN",
"C1=CC=C(C=C1)CC(C(=O)OC2C(=O)NC(=O)N2)N",
"CC1=C(C2=C(O1)N=CNC2=O)C(=O)N3CCCCO3",
"CC(C(=O)NN)N1C2=C(C=C(C=C2)OC)C(=O)C1=O",
"C1CCC(CC1)N2C(=O)C3=CC(=O)NC(=O)N3C2=O",
"C1=CC(=CC=C1... | [
0.10030350089073181,
0.10006564855575562,
0.09871223568916321,
0.09835810214281082,
0.0968821793794632,
0.09478990733623505,
0.09419038146734238,
0.09369657188653946,
0.09369540214538574,
0.0930151641368866,
0.09269190579652786,
0.09204890578985214,
0.09107780456542969,
0.09059152007102966... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,563 | test | O=C1CCC(NC(=O)c2conc2C2CC2)C(=O)N1 | [M-H]- | null | null | 262.08333 | 15 | null | null | 845 | 4,658 | 0.097649 | C1CCC(C1)C2C(=O)NC3=CC(=NN3C2=O)C(=O)O | 0.128022 | [
"C1CCC(C1)C2C(=O)NC3=CC(=NN3C2=O)C(=O)O",
"C1=CC(=O)N(C1=O)CCNCCN2C(=O)C=CC2=O",
"C1CCC(CC1)N2C(=O)C3=CC(=O)NC(=O)N3C2=O",
"C1CN(CCN1C(=O)C2=CN=CC=C2)C(=O)C(=O)O",
"COCCNN1C=C(C(=O)C2=C1N=CC=C2)C(=O)O",
"CN1C(=C(C=N1)C(=O)O)N2C(=O)C3CCCC3C2=O",
"CC1=C(C2=C(O1)N=CNC2=O)C(=O)N3CCCCO3",
"CC(=O)C1=CNC(=C1... | [
0.12802179157733917,
0.1271093785762787,
0.1270231008529663,
0.12634128332138062,
0.12609651684761047,
0.12582245469093323,
0.12557408213615417,
0.125215083360672,
0.12429249286651611,
0.12378494441509247,
0.12376829981803894,
0.12348943948745728,
0.12295980751514435,
0.12282735109329224,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,564 | test | O=C1CCC(NC(=O)c2conc2C2CC2)C(=O)N1 | [M-H]- | null | null | 262.08333 | 20 | null | null | 910 | 4,658 | 0.101571 | C1CN(CCN1C(=O)C2=CN=CC=C2)C(=O)C(=O)O | 0.136531 | [
"C1CN(CCN1C(=O)C2=CN=CC=C2)C(=O)C(=O)O",
"C1=CC(=O)N(C1=O)CCNCCN2C(=O)C=CC2=O",
"COCCNN1C=C(C(=O)C2=C1N=CC=C2)C(=O)O",
"CC(=O)C1=CNC(=C1)C(=O)NC2CCC(=O)NC2=O",
"C1CCC(C1)C2C(=O)NC3=CC(=NN3C2=O)C(=O)O",
"C1CC1C2=CC(=NO2)C(=O)NC3CCC(=O)NC3=O",
"C1CCC2C(C1)C(=O)N(C2=O)C3=CNC(=O)NC3=O",
"CN1C(=C(C=N1)C(=O... | [
0.13653069734573364,
0.13572978973388672,
0.13501176238059998,
0.13270671665668488,
0.13183940947055817,
0.12909260392189026,
0.12905625998973846,
0.1288684606552124,
0.12871095538139343,
0.12808585166931152,
0.12801626324653625,
0.1277986466884613,
0.1272701919078827,
0.127218559384346,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,565 | test | O=C1CCC(NC(=O)c2conc2C2CC2)C(=O)N1 | [M+Cl]- | null | null | 298.06001 | 20 | null | null | 1,520 | 4,658 | 0.09334 | CC(=O)C1=CNC(=C1)C(=O)NC2CCC(=O)NC2=O | 0.129928 | [
"CC(=O)C1=CNC(=C1)C(=O)NC2CCC(=O)NC2=O",
"CN1C(=C(C=N1)C(=O)O)N2C(=O)C3CCCC3C2=O",
"C1CCC(C1)C2C(=O)NC3=CC(=NN3C2=O)C(=O)O",
"C1=CC(=O)N(C1=O)CCNCCN2C(=O)C=CC2=O",
"CN1C=CN=C1CN2C=C(C(=O)C=C2C(=O)O)OC",
"CC1=C(C2=C(O1)N=CNC2=O)C(=O)N3CCCCO3",
"C1=CC=C2C(=C1)C(=O)N(C(=O)N2CC(=O)O)CCN",
"C1CN(CCN1C(=O)C... | [
0.1299280971288681,
0.12879911065101624,
0.12862347066402435,
0.12821167707443237,
0.12780556082725525,
0.12768074870109558,
0.12766245007514954,
0.12734131515026093,
0.12728801369667053,
0.1267888993024826,
0.12675781548023224,
0.12622740864753723,
0.12550880014896393,
0.12532514333724976... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,566 | test | O=C1CCC(NC(=O)c2conc2C2CC2)C(=O)N1 | [M+Cl]- | null | null | 298.06001 | 20 | null | null | 2,014 | 4,658 | 0.078966 | CC(C(=O)NN)N1C2=C(C=C(C=C2)OC)C(=O)C1=O | 0.12631 | [
"CC(C(=O)NN)N1C2=C(C=C(C=C2)OC)C(=O)C1=O",
"CC1=C(C2=C(O1)N=CNC2=O)C(=O)N3CCCCO3",
"CN1C(=C(C=N1)C(=O)O)N2C(=O)C3CCCC3C2=O",
"C1=CC=C(C=C1)CC(C(=O)OC2C(=O)NC(=O)N2)N",
"C1CCC(C1)C2=C(N3C(=C(C=N3)C(=O)O)NC2=O)O",
"CC1=CC(=O)C2=C(NN=C2C1=O)CCNC(=O)OC",
"CC1CN2C(O1)CN3C=C(C(=O)C=C3C2=O)C(=O)N",
"C1CCC(CC... | [
0.12631037831306458,
0.12495359778404236,
0.1246696189045906,
0.12430771440267563,
0.12267622351646423,
0.12223146855831146,
0.12204734236001968,
0.12180562317371368,
0.12177351117134094,
0.12120778858661652,
0.12011897563934326,
0.11954239010810852,
0.11946725845336914,
0.1194496154785156... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,567 | test | O=C1CCC(NC(=O)c2conc2C2CC2)C(=O)N1 | [M+Cl]- | null | null | 298.06001 | 60 | null | null | 1,194 | 4,658 | 0.063746 | CC(=O)C1=CNC(=C1)C(=O)NC2CCC(=O)NC2=O | 0.112534 | [
"CC(=O)C1=CNC(=C1)C(=O)NC2CCC(=O)NC2=O",
"C1=CC(=O)N(C1=O)CCNCCN2C(=O)C=CC2=O",
"CC1(C(=O)NC(=O)CN1C(=O)C2=CC=CNC2=O)C",
"CN1C=C(C=CC1=O)C(=O)NC2CCC(=O)NC2=O",
"CC1=CC(=O)C(=CN1)C(=O)NC2CCC(=O)NC2=O",
"C1=CC=C2C(=C1)C(=O)N(C(=O)N2)CCNCC(=O)O",
"CC1(C(=O)NC(=O)CN1C(=O)C2=C(C=NC=C2)O)C",
"CC1(C(=O)NC(=O... | [
0.11253373324871063,
0.11073900759220123,
0.10255521535873413,
0.10219636559486389,
0.1013176441192627,
0.10120771825313568,
0.10022065043449402,
0.10006164014339447,
0.09880305826663971,
0.0987078845500946,
0.09852096438407898,
0.0984511598944664,
0.09836336970329285,
0.09793943166732788,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,568 | test | O=C1CCC(NC(=O)c2conc2C2CC2)C(=O)N1 | [M+Cl]- | null | null | 298.06001 | 15 | null | null | 1,022 | 4,658 | 0.084079 | C1CCC(C1)C2=C(N3C(=C(C=N3)C(=O)O)NC2=O)O | 0.116008 | [
"C1CCC(C1)C2=C(N3C(=C(C=N3)C(=O)O)NC2=O)O",
"CN1C(=C(C=N1)C(=O)O)N2C(=O)C3CCCC3C2=O",
"C1CCC(CC1)N2C(=O)C3=CC(=O)NC(=O)N3C2=O",
"C1CNC(C(N1)C2=CC3=C(C=C2)NC(=O)O3)C(=O)O",
"CC(C(=O)NN)N1C2=C(C=C(C=C2)OC)C(=O)C1=O",
"CC(C(=O)NN)N1C2=C(C=CC(=C2)OC)C(=O)C1=O",
"C1COCCC1C2=CN3C=C(NC(=O)C3=N2)C(=O)O",
"C1=... | [
0.11600758135318756,
0.11599338054656982,
0.11442555487155914,
0.11434906721115112,
0.11420401930809021,
0.11378178745508194,
0.11358220875263214,
0.1132456436753273,
0.11279501020908356,
0.11275222897529602,
0.1125783696770668,
0.11218363046646118,
0.11205244064331055,
0.11190907657146454... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,569 | test | O=C1CCC(NC(=O)c2conc2C2CC2)C(=O)N1 | [M+Cl]- | null | null | 298.06001 | 20 | null | null | 734 | 4,658 | 0.084448 | C1CCC(CC1)N2C(=O)C3=CC(=O)NC(=O)N3C2=O | 0.117943 | [
"C1CCC(CC1)N2C(=O)C3=CC(=O)NC(=O)N3C2=O",
"C1CCC(C1)C2=C(N3C(=C(C=N3)C(=O)O)NC2=O)O",
"CC1=C(C2=C(O1)N=CNC2=O)C(=O)N3CCCCO3",
"CN1C(=C(C=N1)C(=O)O)N2C(=O)C3CCCC3C2=O",
"CC(C(=O)NN)N1C2=C(C=C(C=C2)OC)C(=O)C1=O",
"C1CCC(C1)C2C(=O)NC3=CC(=NN3C2=O)C(=O)O",
"CC1=CC(=O)C2=C(NN=C2C1=O)CCNC(=O)OC",
"CC1=C(C2=... | [
0.11794260144233704,
0.11519254744052887,
0.11508272588253021,
0.11488854885101318,
0.11398233473300934,
0.11313021183013916,
0.11042025685310364,
0.11004048585891724,
0.10996489226818085,
0.10911750048398972,
0.10844969749450684,
0.10807693004608154,
0.10784487426280975,
0.107685558497905... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,570 | test | Cc1c(CNC(=O)c2ccc(C(=O)O)o2)cnn1C | [M+H]+ | null | null | 264.09788 | 20 | null | null | 276 | 4,658 | 0.081853 | C1C2COCC2(CN1C(=O)C3=NN=CC=C3)C(=O)O | 0.104939 | [
"C1C2COCC2(CN1C(=O)C3=NN=CC=C3)C(=O)O",
"C1CN(CCN1C(=O)C2=CN=CC=C2)C(=O)C(=O)O",
"C1CC(=O)NC1CNC(=O)C2=C(C=NC=C2)C(=O)O",
"C1CC(=O)N(C1)CC(=O)NC2=C(C=CN=C2)C(=O)O",
"C1CC1C2=CC(=NO2)C(=O)NC3CCC(=O)NC3=O",
"C1CN(CCNC1=O)C(=O)C2=C(C=NC=C2)C(=O)O",
"C1CC(C(=O)NC1)NC(=O)C2=C(C=NC=C2)C(=O)O",
"C1CC(=O)NCC1... | [
0.10493890941143036,
0.10246442258358002,
0.09849131107330322,
0.0983215942978859,
0.09816043078899384,
0.0981326475739479,
0.09802879393100739,
0.0977134108543396,
0.09764833748340607,
0.09691452980041504,
0.09664294123649597,
0.09653860330581665,
0.09638772904872894,
0.09637989103794098,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,571 | test | Cc1c(CNC(=O)c2ccc(C(=O)O)o2)cnn1C | [M+H]+ | null | null | 264.09788 | 20 | null | null | 649 | 4,658 | 0.069587 | C1CCOC(C1)ONC(=O)C2=CC3=NON=C3C=C2 | 0.108051 | [
"C1CCOC(C1)ONC(=O)C2=CC3=NON=C3C=C2",
"CC1=NON=C1COC(=O)C2=C(C(=CC=C2)N)OC",
"CC1=NON=C1COC(=O)C2=CC(=C(C=C2)N)OC",
"CC1=NON=C1COC(=O)C2=CC(=C(C=C2)OC)N",
"CC1=NON=C1C(=O)NC2=CC(=C(C=C2)OC)OC",
"CC(C1=CC=CC=C1)ONC(=O)C2=NON=C2CO",
"CC1=NON=C1C(=O)NC2=C(C=CC(=C2)OC)OC",
"C1OC2=C(O1)C=C(C=C2)OCC3=NOC(=N... | [
0.10805056989192963,
0.10303997248411179,
0.09857314825057983,
0.0984744280576706,
0.09798772633075714,
0.0976865142583847,
0.09683974087238312,
0.09683699160814285,
0.09600948542356491,
0.09563763439655304,
0.0951719656586647,
0.09482371807098389,
0.09476564824581146,
0.09417088329792023,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,572 | test | Cc1c(CNC(=O)c2ccc(C(=O)O)o2)cnn1C | [M+H]+ | null | null | 264.09788 | 60 | null | null | 271 | 4,658 | 0.080802 | C1CCOC(C1)ONC(=O)C2=CC3=NON=C3C=C2 | 0.101962 | [
"C1CCOC(C1)ONC(=O)C2=CC3=NON=C3C=C2",
"C1CN(CCN1C(=O)C2=CN=CC=C2)C(=O)C(=O)O",
"CC1=NON=C1COC(=O)C2=C(C(=CC=C2)N)OC",
"C1CC(=O)NC1CNC(=O)C2=C(C=NC=C2)C(=O)O",
"C1CN(CCNC1=O)C(=O)C2=C(C=NC=C2)C(=O)O",
"C1C2COCC2(CN1C(=O)C3=NN=CC=C3)C(=O)O",
"C1CC(C(=O)NC1)NC(=O)C2=C(C=NC=C2)C(=O)O",
"C1CC(=O)N(C1)CC(=O... | [
0.10196233540773392,
0.10193681716918945,
0.1012108325958252,
0.09998174011707306,
0.09987112879753113,
0.09985478967428207,
0.09807761013507843,
0.09788969904184341,
0.09778822958469391,
0.09751354157924652,
0.09746959805488586,
0.09684356302022934,
0.09664073586463928,
0.0965089797973632... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,573 | test | Cc1c(CNC(=O)c2ccc(C(=O)O)o2)cnn1C | [M+H]+ | null | null | 264.09788 | 30 | null | null | 523 | 4,658 | 0.06266 | C1CCOC(C1)ONC(=O)C2=CC3=NON=C3C=C2 | 0.102141 | [
"C1CCOC(C1)ONC(=O)C2=CC3=NON=C3C=C2",
"CC1=NON=C1COC(=O)C2=C(C(=CC=C2)N)OC",
"CC1=NON=C1C(=O)NC2=CC(=C(C=C2)OC)OC",
"CC1=NON=C1C(=O)NC2=C(C=CC(=C2)OC)OC",
"CC1=NON=C1COC(=O)C2=CC(=C(C=C2)OC)N",
"CC(C1=CC=CC=C1)ONC(=O)C2=NON=C2CO",
"CC1=NON=C1COC(=O)C2=CC(=C(C=C2)N)OC",
"CC1=NON=C1C(=O)NC2=C(C=C(C=C2)O... | [
0.10214125365018845,
0.09644395112991333,
0.09382817894220352,
0.09283741563558578,
0.09245467185974121,
0.09239120781421661,
0.09186010807752609,
0.09100956469774246,
0.08909588307142258,
0.08851920068264008,
0.08813856542110443,
0.08782155811786652,
0.08678340911865234,
0.086026147007942... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,574 | test | Cc1c(CNC(=O)c2ccc(C(=O)O)o2)cnn1C | [M+H]+ | null | null | 264.09788 | 20 | null | null | 825 | 4,658 | 0.055119 | C1CCOC(C1)ONC(=O)C2=CC3=NON=C3C=C2 | 0.102297 | [
"C1CCOC(C1)ONC(=O)C2=CC3=NON=C3C=C2",
"CC1=NON=C1COC(=O)C2=C(C(=CC=C2)N)OC",
"CC1=NON=C1C(=O)NC2=CC(=C(C=C2)OC)OC",
"CC1=NON=C1C(=O)NC2=C(C=CC(=C2)OC)OC",
"CC(C1=CC=CC=C1)ONC(=O)C2=NON=C2CO",
"CC1=NON=C1COC(=O)C2=CC(=C(C=C2)OC)N",
"CC1=NON=C1COC(=O)C2=CC(=C(C=C2)N)OC",
"CC1=NON=C1C(=O)NC2=C(C=C(C=C2)O... | [
0.10229716449975967,
0.09508547186851501,
0.09219624102115631,
0.09163551032543182,
0.09106659889221191,
0.09061720967292786,
0.09004463255405426,
0.0888143852353096,
0.08849070966243744,
0.08843719214200974,
0.08829288184642792,
0.08716173470020294,
0.08669562637805939,
0.0861716568470001... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,575 | test | O=C(O)C1CC2CCC1N2C(=O)c1cscc1 | [M-H]- | null | null | 250.05434 | 20 | null | null | 1,236 | 3,102 | 0.075904 | C1=CC=C2C(=C1)C(=C(S2)C(=O)O)CNCCO | 0.128222 | [
"C1=CC=C2C(=C1)C(=C(S2)C(=O)O)CNCCO",
"CCC1=C(SC2=C1C(=O)C(=CN2)C(=O)O)CC",
"CC(=O)CN1C(=O)COC2=C1C=CC(=C2)SC",
"C1CSC2=CC=CC=C2C1C(=O)NCC(=O)O",
"CC(=O)NC1=C2C(=O)CCSC2=C(C=C1)OC",
"C1=CC=C2C(=C1)N=C(O2)SCCCCC(=O)O",
"CC(CC1C(=O)NC(=O)S1)OC2=CC=CC=C2",
"CCCN1C(=O)CSC2=C1C=CC(=C2)C(=O)O",
"CCCCN1C=C... | [
0.12822183966636658,
0.1261083483695984,
0.1232103779911995,
0.12286704033613205,
0.12157580256462097,
0.11824825406074524,
0.1176123321056366,
0.11713981628417969,
0.11672724038362503,
0.11607463657855988,
0.11518308520317078,
0.11514730751514435,
0.11514337360858917,
0.11503827571868896,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,576 | test | O=C(O)C1CC2CCC1N2C(=O)c1cscc1 | [M-H]- | null | null | 250.05434 | 20 | null | null | 1,072 | 3,102 | 0.075514 | CCC1=C(SC2=C1C(=O)C(=CN2)C(=O)O)CC | 0.123592 | [
"CCC1=C(SC2=C1C(=O)C(=CN2)C(=O)O)CC",
"C1=CC=C2C(=C1)C(=C(S2)C(=O)O)CNCCO",
"CC(=O)CN1C(=O)COC2=C1C=CC(=C2)SC",
"C1CSC2=CC=CC=C2C1C(=O)NCC(=O)O",
"CC(=O)NC1=C2C(=O)CCSC2=C(C=C1)OC",
"CCCCN1C(=O)C(=CC2=CC=CO2)SC1=O",
"C1=CC=C2C(=C1)N=C(O2)SCCCCC(=O)O",
"C1C2=CC=CC=C2CN1C(=O)CSCC(=O)O",
"CC(CC1C(=O)NC... | [
0.12359204888343811,
0.12305693328380585,
0.12076860666275024,
0.11910345405340195,
0.11717414855957031,
0.11578424274921417,
0.1148369163274765,
0.1147482842206955,
0.11375528573989868,
0.1134650856256485,
0.11315937340259552,
0.1121729165315628,
0.11164750158786774,
0.11157383769750595,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,577 | test | O=C(O)C1CC2CCC1N2C(=O)c1cscc1 | [M-H]- | null | null | 250.05434 | 60 | null | null | 2,452 | 3,102 | 0.071459 | CSCCCN1C2=CC=CC=C2C(=O)OC1=O | 0.15753 | [
"CSCCCN1C2=CC=CC=C2C(=O)OC1=O",
"C1=CC=C2C(=C1)C(=O)N(C2=O)CCOCCS",
"C1=CC(=CC=C1C#N)OCCSCCC(=O)O",
"CCSCCN1C2=CC=CC=C2C(=O)OC1=O",
"CCCCN1C(=O)C(=CC2=CC=CO2)SC1=O",
"COC(=O)CSCCOC1=CC=CC(=C1)C#N",
"C1=CC=C(C=C1)OCCSCC2=CNC(=O)O2",
"C1=CC=C2C(=C1)C(=O)N(C2=O)CCSCCO",
"C1=CC=C2C(=C1)C(=O)N(C2=O)CSCCC... | [
0.15752997994422913,
0.15230287611484528,
0.1519174873828888,
0.14994443953037262,
0.14685982465744019,
0.1451355218887329,
0.14501553773880005,
0.1449974775314331,
0.1447768211364746,
0.1444387137889862,
0.14419139921665192,
0.1437147706747055,
0.14256981015205383,
0.1421920210123062,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,578 | test | O=C(O)C1CC2CCC1N2C(=O)c1cscc1 | [M-H]- | null | null | 250.05434 | 20 | null | null | 88 | 3,102 | 0.063697 | C1CC2=C(C=CN2C3CS(=O)(=O)C=C3)C(=O)C1 | 0.096256 | [
"C1CC2=C(C=CN2C3CS(=O)(=O)C=C3)C(=O)C1",
"C1C2CS(=O)(=O)CC1(N2)C(=O)C3=CC=CC=C3",
"C1CC1CN2C3=CC=CC=C3C(=O)CS2(=O)=O",
"CN1C(=O)COC2=C1C=C(C=C2)C(=O)CCS",
"C#CC1=CNC(=O)C(=C1)C2CCS(=O)(=O)CC2",
"C1=CC2=CNC(=O)C=C2C=C1C(C(CS)O)O",
"CCN1C(=O)CS(=O)C2=C1C=C(C=C2)C(=O)C",
"CCC1=C(SC2=C1C(=O)C(=CN2)C(=O)O)... | [
0.09625604003667831,
0.08473597466945648,
0.08122435212135315,
0.08097679167985916,
0.08084964752197266,
0.08053801208734512,
0.07874707877635956,
0.07667610049247742,
0.07657096534967422,
0.07640423625707626,
0.07621967047452927,
0.07610971480607986,
0.07589943706989288,
0.074991136789321... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,579 | test | O=C(O)C1CC2CCC1N2C(=O)c1cscc1 | [M-H]- | null | null | 250.05434 | 45 | null | null | 2,586 | 3,102 | 0.077984 | CSCCCN1C2=CC=CC=C2C(=O)OC1=O | 0.167633 | [
"CSCCCN1C2=CC=CC=C2C(=O)OC1=O",
"C1=CC=C2C(=C1)C(=O)N(C2=O)CCOCCS",
"CCSCCN1C2=CC=CC=C2C(=O)OC1=O",
"C1=CC=C2C(=C1)C(=O)N(C2=O)CCSCCO",
"C1=CC=C2C(=C1)C(=O)N(C2=O)CSCCCO",
"C1=COC(=C1)CSCCNC(=O)C2=COC=C2",
"C1=CC=C(C=C1)OCCSCC2=CNC(=O)O2",
"CC(=O)CN1C(=O)COC2=C1C=CC(=C2)SC",
"C1=COC(=C1)CCCONC(=O)C2... | [
0.16763320565223694,
0.16383220255374908,
0.16015924513339996,
0.15642765164375305,
0.15618157386779785,
0.15549355745315552,
0.15465664863586426,
0.15438425540924072,
0.1538785696029663,
0.15370024740695953,
0.1533282995223999,
0.15281158685684204,
0.1527368277311325,
0.15183748304843903,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,580 | test | O=C(O)C1CC2CCC1N2C(=O)c1cscc1 | [M-H]- | null | null | 250.05434 | 60 | null | null | 2,430 | 3,102 | 0.072339 | CSCCCN1C2=CC=CC=C2C(=O)OC1=O | 0.15715 | [
"CSCCCN1C2=CC=CC=C2C(=O)OC1=O",
"C1=CC=C2C(=C1)C(=O)N(C2=O)CCOCCS",
"C1=CC(=CC=C1C#N)OCCSCCC(=O)O",
"CCSCCN1C2=CC=CC=C2C(=O)OC1=O",
"CCCCN1C(=O)C(=CC2=CC=CO2)SC1=O",
"C1=CC=C2C(=C1)C(=O)N(C2=O)CCSCCO",
"C1=CC=C2C(=C1)C(=O)N(C2=O)CSCCCO",
"COC(=O)CSCCOC1=CC=CC(=C1)C#N",
"C1=CC=C(C=C1)OCCSCC2=CNC(=O)O... | [
0.15714973211288452,
0.15178200602531433,
0.15127429366111755,
0.1494014412164688,
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0.14477208256721497,
0.14463917911052704,
0.1445828378200531,
0.14344146847724915,
0.1431739628314972,
0.14198186993598938,
0.1417033076286316,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,581 | test | O=C(O)C1CC2CCC1N2C(=O)c1cscc1 | [M-H]- | null | null | 250.05434 | 20 | null | null | 88 | 3,102 | 0.063696 | C1CC2=C(C=CN2C3CS(=O)(=O)C=C3)C(=O)C1 | 0.096256 | [
"C1CC2=C(C=CN2C3CS(=O)(=O)C=C3)C(=O)C1",
"C1C2CS(=O)(=O)CC1(N2)C(=O)C3=CC=CC=C3",
"C1CC1CN2C3=CC=CC=C3C(=O)CS2(=O)=O",
"CN1C(=O)COC2=C1C=C(C=C2)C(=O)CCS",
"C#CC1=CNC(=O)C(=C1)C2CCS(=O)(=O)CC2",
"C1=CC2=CNC(=O)C=C2C=C1C(C(CS)O)O",
"CCN1C(=O)CS(=O)C2=C1C=C(C=C2)C(=O)C",
"CCC1=C(SC2=C1C(=O)C(=CN2)C(=O)O)... | [
0.09625552594661713,
0.08473560959100723,
0.08122393488883972,
0.08097658306360245,
0.08084948360919952,
0.08053780347108841,
0.07874685525894165,
0.0766761377453804,
0.07657068967819214,
0.07640393078327179,
0.07621940970420837,
0.07610917091369629,
0.07589909434318542,
0.0749910101294517... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,582 | test | O=C(O)C1CC2CCC1N2C(=O)c1cscc1 | [M-H]- | null | null | 250.05434 | 45 | null | null | 2,577 | 3,102 | 0.078448 | CSCCCN1C2=CC=CC=C2C(=O)OC1=O | 0.167395 | [
"CSCCCN1C2=CC=CC=C2C(=O)OC1=O",
"C1=CC=C2C(=C1)C(=O)N(C2=O)CCOCCS",
"CCSCCN1C2=CC=CC=C2C(=O)OC1=O",
"C1=CC=C2C(=C1)C(=O)N(C2=O)CCSCCO",
"C1=CC=C2C(=C1)C(=O)N(C2=O)CSCCCO",
"C1=COC(=C1)CSCCNC(=O)C2=COC=C2",
"CC(=O)CN1C(=O)COC2=C1C=CC(=C2)SC",
"C1=CC=C(C=C1)OCCSCC2=CNC(=O)O2",
"CCCCN1C(=O)C(=CC2=CC=CO... | [
0.16739511489868164,
0.16351531445980072,
0.15983346104621887,
0.15637366473674774,
0.1561879813671112,
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0.15443402528762817,
0.1544206291437149,
0.15372806787490845,
0.15352553129196167,
0.15295511484146118,
0.15263214707374573,
0.15243636071681976,
0.15170395374298096,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,583 | test | O=C(O)C1CC2CCC1N2C(=O)c1cscc1 | [M+H]+ | null | null | 252.06889 | 20 | null | null | 2,762 | 3,102 | 0.066889 | C1=CC=C2C(=C1)C(=O)N(C2=O)CCOCCS | 0.157525 | [
"C1=CC=C2C(=C1)C(=O)N(C2=O)CCOCCS",
"CSCCCN1C2=CC=CC=C2C(=O)OC1=O",
"C1=CC=C2C(=C1)C(=O)N(C2=O)CCSCCO",
"C1=CC=C2C(=C1)N=C(O2)SCCCCC(=O)O",
"C1=CC=C2C(=C1)C(=O)N(C2=O)CSCCCO",
"C1CC2=C(C1)SC(=C2)CNC(=O)C=CC(=O)O",
"CC(=O)NC1=C2C(=O)CCSC2=C(C=C1)OC",
"CC(=O)CN1C(=O)COC2=C1C=CC(=C2)SC",
"CCSCCN1C2=CC=... | [
0.15752530097961426,
0.15264806151390076,
0.15173079073429108,
0.15153329074382782,
0.15129977464675903,
0.1511552333831787,
0.1484091877937317,
0.1483590304851532,
0.1465875804424286,
0.14631737768650055,
0.14368754625320435,
0.14291568100452423,
0.14283697307109833,
0.14215704798698425,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,584 | test | O=C(O)C1CC2CCC1N2C(=O)c1cscc1 | [M+H]+ | null | null | 252.06889 | 20 | null | null | 2,650 | 3,102 | 0.067326 | C1=CC=C2C(=C1)C(=O)N(C2=O)CCOCCS | 0.149309 | [
"C1=CC=C2C(=C1)C(=O)N(C2=O)CCOCCS",
"CSCCCN1C2=CC=CC=C2C(=O)OC1=O",
"C1CC2=C(C1)SC(=C2)CNC(=O)C=CC(=O)O",
"C1=CC=C2C(=C1)C(=O)N(C2=O)CCSCCO",
"C1=CC=C2C(=C1)N=C(O2)SCCCCC(=O)O",
"C1=CC=C2C(=C1)C(=O)N(C2=O)CSCCCO",
"CC(=O)CN1C(=O)COC2=C1C=CC(=C2)SC",
"C1=COC(=C1)CSCCNC(=O)C2=COC=C2",
"CC(=O)NC1=C2C(=... | [
0.1493091881275177,
0.14632882177829742,
0.14372706413269043,
0.1436481922864914,
0.14359205961227417,
0.14343033730983734,
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0.14068035781383514,
0.14050406217575073,
0.14044223725795746,
0.13753147423267365,
0.13699670135974884,
0.13684937357902527,
0.1362830102443695,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,585 | test | O=C(O)C1CC2CCC1N2C(=O)c1cscc1 | [M+H]+ | null | null | 252.06889 | 60 | null | null | 2,245 | 3,102 | 0.060929 | CSCCCN1C2=CC=CC=C2C(=O)OC1=O | 0.136341 | [
"CSCCCN1C2=CC=CC=C2C(=O)OC1=O",
"C1=CC=C2C(=C1)C(=O)N(C2=O)CCOCCS",
"C1=CC(=CC=C1C#N)OCCSCCC(=O)O",
"C1=CC=C2C(=C1)C(=O)N(C2=O)CSCCCO",
"C1=CC=C2C(=C1)C(=O)N(C2=O)CCSCCO",
"C1CC2=C(C1)SC(=C2)CNC(=O)C=CC(=O)O",
"CC(=CC=C(C#C)S)C(=O)C(=NOC(=O)C)C",
"CCSCCN1C2=CC=CC=C2C(=O)OC1=O",
"C1=CC=C(C=C1)OCCSCC2... | [
0.13634096086025238,
0.13468453288078308,
0.1343323439359665,
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0.1303727924823761,
0.13032448291778564,
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0.12710805237293243,
0.126985102891922,
0.12644930183887482,
0.12643283605575562,
0.12606728076934814,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,586 | test | O=C(O)C1CC2CCC1N2C(=O)c1cscc1 | [M+H]+ | null | null | 252.06889 | 30 | null | null | 2,395 | 3,102 | 0.065312 | CSCCCN1C2=CC=CC=C2C(=O)OC1=O | 0.142968 | [
"CSCCCN1C2=CC=CC=C2C(=O)OC1=O",
"C1=CC=C2C(=C1)C(=O)N(C2=O)CCOCCS",
"C1=CC=C2C(=C1)C(=O)N(C2=O)CCSCCO",
"C1=CC=C2C(=C1)C(=O)N(C2=O)CSCCCO",
"C1CC2=C(C1)SC(=C2)CNC(=O)C=CC(=O)O",
"C1=COC(=C1)CSCCNC(=O)C2=COC=C2",
"CCSCCN1C2=CC=CC=C2C(=O)OC1=O",
"C1=COC(=C1)CCCONC(=O)C2=CC=CS2",
"C1=CC=C(C=C1)OCCSCC2=... | [
0.1429680734872818,
0.14199721813201904,
0.136740580201149,
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0.1365821212530136,
0.1365429013967514,
0.13596081733703613,
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0.13415706157684326,
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0.13242359459400177,
0.1322460174560547,
0.13164523243904114,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,587 | test | O=C(O)C1CC2CCC1N2C(=O)c1cscc1 | [M+H]+ | null | null | 252.06889 | 20 | null | null | 2,443 | 3,102 | 0.064925 | C1=CC=C2C(=C1)C(=O)N(C2=O)CCOCCS | 0.134133 | [
"C1=CC=C2C(=C1)C(=O)N(C2=O)CCOCCS",
"CSCCCN1C2=CC=CC=C2C(=O)OC1=O",
"C1=CC=C2C(=C1)N=C(O2)SCCCCC(=O)O",
"CC(=O)CN1C(=O)COC2=C1C=CC(=C2)SC",
"C1CC2=C(C1)SC(=C2)CNC(=O)C=CC(=O)O",
"C1=CC=C2C(=C1)C(=O)N(C2=O)CSCCCO",
"C1=CC=C2C(=C1)C(=O)N(C2=O)CCSCCO",
"CC(=O)NC1=C2C(=O)CCSC2=C(C=C1)OC",
"C1=COC(=C1)CS... | [
0.13413268327713013,
0.13220438361167908,
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0.12343376129865646,
0.1230795904994010... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,588 | test | O=C(NC1(C(=O)O)CC1)c1cc2c(CCC2)s1 | [M-H]- | null | null | 250.05434 | 20 | null | null | 5 | 3,102 | 0.117921 | C1CC2=C(C=CC(=C2)S(=O)(=O)CCC#N)OC1 | 0.129183 | [
"C1CC2=C(C=CC(=C2)S(=O)(=O)CCC#N)OC1",
"CC(=O)CN1C(=O)COC2=C1C=CC(=C2)SC",
"C#CC1=CNC(=O)C(=C1)C2CCS(=O)(=O)CC2",
"CC(C)COC(=O)C1C=C2C(=CC=NC2=O)S1",
"O=C(NC1(C(=O)O)CC1)c1cc2c(CCC2)s1",
"CCC1=C(SC2=C1C(=O)C(=CN2)C(=O)O)CC",
"CC1(CSC2=C(C=CC=C2NC1=O)C(=O)O)C",
"CC1(CSC2=C(C=CC(=C2)C(=O)O)NC1=O)C",
"... | [
0.1291833221912384,
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0.11711488664150238,
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0.11644914001226425,
0.11502392590045929,
0.11494415998458862,
0.11478735506534576,
0.11439095437526703,
0.1143488809466362... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,589 | test | O=C(NC1(C(=O)O)CC1)c1cc2c(CCC2)s1 | [M-H]- | null | null | 250.05434 | 20 | null | null | 3 | 3,102 | 0.115258 | C1CC2=C(C=CC(=C2)S(=O)(=O)CCC#N)OC1 | 0.123947 | [
"C1CC2=C(C=CC(=C2)S(=O)(=O)CCC#N)OC1",
"C#CC1=CNC(=O)C(=C1)C2CCS(=O)(=O)CC2",
"O=C(NC1(C(=O)O)CC1)c1cc2c(CCC2)s1",
"CC(=O)CN1C(=O)COC2=C1C=CC(=C2)SC",
"C#CC1=CC=C(C=C1)S(=O)(=O)N2CCOCC2",
"CCC1=C(SC2=C1C(=O)C(=CN2)C(=O)O)CC",
"COC1=CC=CC2=C1C=CN2C(CC(=O)O)S",
"CC1(CSC2=C(C=CC=C2NC1=O)C(=O)O)C",
"CC(... | [
0.12394675612449646,
0.11924667656421661,
0.11525832116603851,
0.11325564980506897,
0.11273302882909775,
0.1123962551355362,
0.11217611283063889,
0.11182525008916855,
0.11159990727901459,
0.1113891750574112,
0.11076221615076065,
0.11050339043140411,
0.10942979156970978,
0.10880224406719208... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,590 | test | O=C(NC1(C(=O)O)CC1)c1cc2c(CCC2)s1 | [M-H]- | null | null | 250.05434 | 60 | null | null | 7 | 3,102 | 0.132139 | C1CC2=C(C=CC(=C2)S(=O)(=O)CCC#N)OC1 | 0.141745 | [
"C1CC2=C(C=CC(=C2)S(=O)(=O)CCC#N)OC1",
"CC(=O)CN1C(=O)COC2=C1C=CC(=C2)SC",
"CCCCN1C(=O)C(=CC2=CC=CO2)SC1=O",
"CC(C)COC(=O)C1C=C2C(=CC=NC2=O)S1",
"C#CC1=CNC(=O)C(=C1)C2CCS(=O)(=O)CC2",
"CCC1=C(SC2=C1C(=O)C(=CN2)C(=O)O)CC",
"O=C(NC1(C(=O)O)CC1)c1cc2c(CCC2)s1",
"CC1=CC=C(C=C1)S(=O)(=O)OCC2(CC2)C#N",
"C... | [
0.14174476265907288,
0.13968440890312195,
0.1393376886844635,
0.13785497844219208,
0.13299556076526642,
0.13216650485992432,
0.13213875889778137,
0.13176456093788147,
0.13156399130821228,
0.13119588792324066,
0.12955498695373535,
0.12914736568927765,
0.1267341524362564,
0.1265578269958496,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,591 | test | O=C(NC1(C(=O)O)CC1)c1cc2c(CCC2)s1 | [M-H]- | null | null | 250.05434 | 30 | null | null | 3 | 3,102 | 0.122332 | C1CC2=C(C=CC(=C2)S(=O)(=O)CCC#N)OC1 | 0.130378 | [
"C1CC2=C(C=CC(=C2)S(=O)(=O)CCC#N)OC1",
"CC(=O)CN1C(=O)COC2=C1C=CC(=C2)SC",
"O=C(NC1(C(=O)O)CC1)c1cc2c(CCC2)s1",
"C#CC1=CNC(=O)C(=C1)C2CCS(=O)(=O)CC2",
"CCCCN1C(=O)C(=CC2=CC=CO2)SC1=O",
"CC(C)COC(=O)C1C=C2C(=CC=NC2=O)S1",
"CCC1=C(SC2=C1C(=O)C(=CN2)C(=O)O)CC",
"CC1=CC=C(C=C1)S(=O)(=O)OCC2(CC2)C#N",
"C... | [
0.13037793338298798,
0.12459061294794083,
0.12233186513185501,
0.1221127063035965,
0.12077334523200989,
0.12052315473556519,
0.1186131089925766,
0.11733362078666687,
0.1167750135064125,
0.11664675921201706,
0.11641541123390198,
0.11515068262815475,
0.11491168290376663,
0.11466120183467865,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,592 | test | O=C(NC1(C(=O)O)CC1)c1cc2c(CCC2)s1 | [M-H]- | null | null | 250.05434 | 20 | null | null | 3 | 3,102 | 0.093169 | C#CC1=CNC(=O)C(=C1)C2CCS(=O)(=O)CC2 | 0.095277 | [
"C#CC1=CNC(=O)C(=C1)C2CCS(=O)(=O)CC2",
"C1CC2=C(C=CC(=C2)S(=O)(=O)CCC#N)OC1",
"O=C(NC1(C(=O)O)CC1)c1cc2c(CCC2)s1",
"C1CS(=O)(=O)CC1C(C2=CC=C(C=C2)C#N)O",
"C1=CC2=CNC(=O)C=C2C=C1C(C(CS)O)O",
"COC1=CC=CC2=C1C=CN2C(CC(=O)O)S",
"CC(C)CN1C=C(C(=O)C2=C1SC=C2)C(=O)O",
"CN1C(=O)COC2=C1C=C(C=C2)C(=O)CCS",
"C... | [
0.09527699649333954,
0.0944616049528122,
0.0931687280535698,
0.09084098041057587,
0.09017755091190338,
0.08955545723438263,
0.08919445425271988,
0.0880863144993782,
0.08764348924160004,
0.08726349472999573,
0.08648853003978729,
0.0863271951675415,
0.0854242742061615,
0.08527874201536179,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,593 | test | O=C(NC1(C(=O)O)CC1)c1cc2c(CCC2)s1 | [M-H]- | null | null | 250.05434 | 60 | null | null | 6 | 3,102 | 0.131914 | C1CC2=C(C=CC(=C2)S(=O)(=O)CCC#N)OC1 | 0.141428 | [
"C1CC2=C(C=CC(=C2)S(=O)(=O)CCC#N)OC1",
"CC(=O)CN1C(=O)COC2=C1C=CC(=C2)SC",
"CCCCN1C(=O)C(=CC2=CC=CO2)SC1=O",
"CC(C)COC(=O)C1C=C2C(=CC=NC2=O)S1",
"C#CC1=CNC(=O)C(=C1)C2CCS(=O)(=O)CC2",
"O=C(NC1(C(=O)O)CC1)c1cc2c(CCC2)s1",
"CCC1=C(SC2=C1C(=O)C(=CN2)C(=O)O)CC",
"CC1=CC=C(C=C1)S(=O)(=O)OCC2(CC2)C#N",
"C... | [
0.14142769575119019,
0.1393444836139679,
0.13909032940864563,
0.13752157986164093,
0.13270854949951172,
0.13191401958465576,
0.131845161318779,
0.13153642416000366,
0.13122406601905823,
0.13081595301628113,
0.12945930659770966,
0.12888570129871368,
0.12643879652023315,
0.12625885009765625,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,594 | test | O=C(NC1(C(=O)O)CC1)c1cc2c(CCC2)s1 | [M-H]- | null | null | 250.05434 | 30 | null | null | 3 | 3,102 | 0.122133 | C1CC2=C(C=CC(=C2)S(=O)(=O)CCC#N)OC1 | 0.130082 | [
"C1CC2=C(C=CC(=C2)S(=O)(=O)CCC#N)OC1",
"CC(=O)CN1C(=O)COC2=C1C=CC(=C2)SC",
"O=C(NC1(C(=O)O)CC1)c1cc2c(CCC2)s1",
"C#CC1=CNC(=O)C(=C1)C2CCS(=O)(=O)CC2",
"CCCCN1C(=O)C(=CC2=CC=CO2)SC1=O",
"CC(C)COC(=O)C1C=C2C(=CC=NC2=O)S1",
"CCC1=C(SC2=C1C(=O)C(=CN2)C(=O)O)CC",
"CC1=CC=C(C=C1)S(=O)(=O)OCC2(CC2)C#N",
"C... | [
0.1300816386938095,
0.12426881492137909,
0.12213324010372162,
0.12184493243694305,
0.12054932862520218,
0.12021221965551376,
0.11830783635377884,
0.11712810397148132,
0.11645528674125671,
0.11628647148609161,
0.11613763123750687,
0.11507134139537811,
0.11462044715881348,
0.1142985597252845... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,595 | test | O=C(NC1(C(=O)O)CC1)c1cc2c(CCC2)s1 | [M-H]- | null | null | 250.05434 | 20 | null | null | 3 | 3,102 | 0.093095 | C#CC1=CNC(=O)C(=C1)C2CCS(=O)(=O)CC2 | 0.09516 | [
"C#CC1=CNC(=O)C(=C1)C2CCS(=O)(=O)CC2",
"C1CC2=C(C=CC(=C2)S(=O)(=O)CCC#N)OC1",
"O=C(NC1(C(=O)O)CC1)c1cc2c(CCC2)s1",
"C1CS(=O)(=O)CC1C(C2=CC=C(C=C2)C#N)O",
"C1=CC2=CNC(=O)C=C2C=C1C(C(CS)O)O",
"COC1=CC=CC2=C1C=CN2C(CC(=O)O)S",
"CC(C)CN1C=C(C(=O)C2=C1SC=C2)C(=O)O",
"CN1C(=O)COC2=C1C=C(C=C2)C(=O)CCS",
"C... | [
0.09516038000583649,
0.09433183073997498,
0.09309463948011398,
0.09069861471652985,
0.0899716317653656,
0.0893997773528099,
0.08902683854103088,
0.08789505809545517,
0.08751873672008514,
0.08708734810352325,
0.0863492414355278,
0.08619102090597153,
0.08528292924165726,
0.08514614403247833,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,596 | test | O=C(O)C1CSC(Cc2ccccc2)C(=O)N1 | [M-H]- | null | null | 250.05434 | 20 | null | null | 91 | 3,102 | 0.09675 | C1=CC=C2C(=C1)C(=C(S2)C(=O)O)CNCCO | 0.116081 | [
"C1=CC=C2C(=C1)C(=C(S2)C(=O)O)CNCCO",
"C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)NCCO",
"C1=CC=C2C(=C1)C=CC=C2S(=O)(=O)NCCO",
"CCN1C=C(C(=O)C2=C1SC(=C2C)C)C(=O)O",
"CCOC(=O)C1=C(N2C=C(SC2=C1C=O)C)C",
"CSC1C=C2CC(=O)C=CC2N=C1CC(=O)O",
"CC(=O)NC1=C2C(=O)CCSC2=C(C=C1)OC",
"CCC1=C(SC2=C1C(=O)C(=CN2)C(=O)O)CC",
"C1=... | [
0.11608082056045532,
0.11584307253360748,
0.11362643539905548,
0.11360317468643188,
0.11346962302923203,
0.11181425303220749,
0.1116158664226532,
0.1110706627368927,
0.1110205352306366,
0.11098624765872955,
0.11094975471496582,
0.1101064682006836,
0.10995867848396301,
0.10968919098377228,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,597 | test | O=C(O)C1CSC(Cc2ccccc2)C(=O)N1 | [M-H]- | null | null | 250.05434 | 20 | null | null | 73 | 3,102 | 0.100136 | C1CC2=C(C=CN2C3CS(=O)(=O)C=C3)C(=O)C1 | 0.119057 | [
"C1CC2=C(C=CN2C3CS(=O)(=O)C=C3)C(=O)C1",
"CCN1C(=O)CS(=O)C2=C1C=C(C=C2)C(=O)C",
"CC1(OC2=C(S1)C=C(C=C2)C(=O)CNC=O)C",
"CS(=O)C1=CC=C(C=C1)C(=O)CN2CCC2=O",
"CC(CC1C(=O)NC(=O)S1)OC2=CC=CC=C2",
"CN1C(=O)COC2=C1C=C(C=C2)C(=O)CSC",
"CCN1C(=O)CS(=O)C2=C1C=CC(=C2)C(=O)C",
"C1C2CS(=O)(=O)CC1(N2)C(=O)C3=CC=CC=... | [
0.11905713379383087,
0.1153799444437027,
0.11523286998271942,
0.11323864758014679,
0.11250489205121994,
0.1118972897529602,
0.11170805990695953,
0.11135049164295197,
0.11133553087711334,
0.11091198027133942,
0.1109006404876709,
0.11065785586833954,
0.11008425056934357,
0.10994157195091248,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,598 | test | O=C(O)C1CSC(Cc2ccccc2)C(=O)N1 | [M-H]- | null | null | 250.05434 | 30 | null | null | 313 | 3,102 | 0.129875 | CC1=CSC(=C1NC(=O)C2CC=CC2)C(=O)O | 0.149534 | [
"CC1=CSC(=C1NC(=O)C2CC=CC2)C(=O)O",
"CC1C(=O)N(C(=O)CS1)C2=CC=C(C=C2)OC",
"CC(C)COC(=O)C1C=C2C(=CC=NC2=O)S1",
"C1C(NC(C(=O)S1)CC2=CC=CC=C2)C(=O)O",
"CC1C(C(=O)N(C1=O)CC(=O)C2=CC=CS2)C",
"CC(C1C(=O)NC(=O)S1)C2=CC=C(C=C2)OC",
"CC(=O)CN1C(=O)COC2=C1C=CC(=C2)SC",
"CC1(C(=O)NC(=O)S1)CC2=CC=C(C=C2)OC",
"C... | [
0.14953380823135376,
0.1477835327386856,
0.14677393436431885,
0.1467461735010147,
0.14673879742622375,
0.14643976092338562,
0.14631953835487366,
0.14566823840141296,
0.14473652839660645,
0.1441989690065384,
0.14409062266349792,
0.14378246665000916,
0.14371630549430847,
0.14334000647068024,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,599 | test | O=C(O)C1CSC(Cc2ccccc2)C(=O)N1 | [M-H]- | null | null | 250.05434 | 60 | null | null | 137 | 3,102 | 0.069153 | CCN1C=C(C(=O)C2=C1SC(=C2C)C)C(=O)O | 0.094251 | [
"CCN1C=C(C(=O)C2=C1SC(=C2C)C)C(=O)O",
"C1=CC(=CC=C1C#N)OCCSCCC(=O)O",
"C1=CC=C(C(=C1)C(C(CS)O)O)C(=O)CC#N",
"CC1=C(SC(=C1)C(=O)N(CC#C)CC(=O)O)C",
"C1=CC(=CC=C1C(C(CS)O)O)C(=O)CC#N",
"CC1=C(SC(=C1)C(=O)NC(CC#C)C(=O)O)C",
"C1=CC(=CC(=C1)C(=O)CC#N)C(C(CS)O)O",
"CC(C)S(=O)(=O)C1=CC=C(C=C1)C(=O)CC#N",
"C... | [
0.0942511111497879,
0.09209728986024857,
0.0883369892835617,
0.08815907686948776,
0.0876392051577568,
0.086830273270607,
0.085752472281456,
0.085291787981987,
0.08484985679388046,
0.0846477746963501,
0.08387339115142822,
0.0837833359837532,
0.08360137790441513,
0.08306710422039032,
0.082... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,600 | test | O=C(O)C1CSC(Cc2ccccc2)C(=O)N1 | [M-H]- | null | null | 250.05434 | 15 | null | null | 23 | 3,102 | 0.089257 | C1C2CS(=O)(=O)CC1(N2)C(=O)C3=CC=CC=C3 | 0.104546 | [
"C1C2CS(=O)(=O)CC1(N2)C(=O)C3=CC=CC=C3",
"C1CC2=C(C=CN2C3CS(=O)(=O)C=C3)C(=O)C1",
"C1C(N(C(=O)CS1)CC2=CC=CC=C2)C(=O)O",
"C1C(NC(C(=O)S1)CC2=CC=CC=C2)C(=O)O",
"CC1=C(N=C(S1)C=O)C23CC(C2)(C3)C(=O)OC",
"C1C2(CN1)CS(=O)(=O)C2C(=O)C3=CC=CC=C3",
"CSC1=CC=CC=C1C(=O)NC2(CC2)C(=O)O",
"CC(CC1C(=O)NC(=O)S1)OC2=C... | [
0.1045461893081665,
0.1022905558347702,
0.10069526731967926,
0.09858202934265137,
0.09463770687580109,
0.09450006484985352,
0.09415154904127121,
0.0938926488161087,
0.09318247437477112,
0.0930142030119896,
0.09265588223934174,
0.09230402857065201,
0.09208832681179047,
0.09201203286647797,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,601 | test | O=C(O)C1CSC(Cc2ccccc2)C(=O)N1 | [M-H]- | null | null | 250.05434 | 20 | null | null | 234 | 3,102 | 0.102406 | C1C2CS(=O)(=O)CC1(N2)C(=O)C3=CC=CC=C3 | 0.1222 | [
"C1C2CS(=O)(=O)CC1(N2)C(=O)C3=CC=CC=C3",
"C1C(NC(C(=O)S1)CC2=CC=CC=C2)C(=O)O",
"C1C(N(C(=O)CS1)CC2=CC=CC=C2)C(=O)O",
"CCN1C(=O)CS(=O)C2=C1C=CC(=C2)C(=O)C",
"C1CC(=O)N(C1)C=CS(=O)(=O)C2=CC=CC=C2",
"C1C2(CN1)CS(=O)(=O)C2C(=O)C3=CC=CC=C3",
"CC1=CSC(=C1NC(=O)C2CC=CC2)C(=O)O",
"CC1C(OC(=O)N1C(=O)C)SC2=CC=C... | [
0.12220002710819244,
0.12134233117103577,
0.11970654875040054,
0.11635343730449677,
0.11618265509605408,
0.11543652415275574,
0.11536461114883423,
0.11530594527721405,
0.11523981392383575,
0.11518839746713638,
0.11499426513910294,
0.1137983649969101,
0.11377708613872528,
0.1133701875805854... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,602 | test | O=C(O)C1CSC(Cc2ccccc2)C(=O)N1 | [M-H]- | null | null | 250.05434 | 60 | null | null | 58 | 3,102 | 0.071077 | CCN1C=C(C(=O)C2=C1SC(=C2C)C)C(=O)O | 0.093765 | [
"CCN1C=C(C(=O)C2=C1SC(=C2C)C)C(=O)O",
"CCC1=C(SC2=C1C(=O)C(=CN2)C(=O)O)CC",
"C1=CC(=CC=C1C#N)OCCSCCC(=O)O",
"CCCCN1C=C(C(=O)C2=C1SC=C2)C(=O)O",
"CCOC(=O)C1=C(N2C=C(SC2=C1C=O)C)C",
"C1=CC=C(C(=C1)C(C(CS)O)O)C(=O)CC#N",
"C1=CC=C2C(=C1)C(=C(S2)C(=O)O)CNCCO",
"C1=CC(=CC=C1C(C(CS)O)O)C(=O)CC#N",
"C1=CC(=... | [
0.09376490116119385,
0.08621923625469208,
0.0861777663230896,
0.08508506417274475,
0.08455368131399155,
0.08296644687652588,
0.08285543322563171,
0.08248560130596161,
0.08041344583034515,
0.08026427775621414,
0.07990843057632446,
0.07903941720724106,
0.07885655015707016,
0.0786743536591529... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,603 | test | O=C(O)C1CSC(Cc2ccccc2)C(=O)N1 | [M-H]- | null | null | 250.05434 | 20 | null | null | 215 | 3,102 | 0.101526 | C1C2CS(=O)(=O)CC1(N2)C(=O)C3=CC=CC=C3 | 0.120639 | [
"C1C2CS(=O)(=O)CC1(N2)C(=O)C3=CC=CC=C3",
"C1C(NC(C(=O)S1)CC2=CC=CC=C2)C(=O)O",
"C1C(N(C(=O)CS1)CC2=CC=CC=C2)C(=O)O",
"CCN1C(=O)CS(=O)C2=C1C=CC(=C2)C(=O)C",
"C1CC(=O)N(C1)C=CS(=O)(=O)C2=CC=CC=C2",
"CC1=CSC(=C1NC(=O)C2CC=CC2)C(=O)O",
"CC1C(OC(=O)N1C(=O)C)SC2=CC=CC=C2",
"C1C2(CN1)CS(=O)(=O)C2C(=O)C3=CC=C... | [
0.1206393763422966,
0.11990952491760254,
0.11837150901556015,
0.11481919884681702,
0.11477400362491608,
0.11438371986150742,
0.11419551074504852,
0.114069864153862,
0.1139620840549469,
0.11339166760444641,
0.11296475678682327,
0.11242644488811493,
0.11214198917150497,
0.11207331717014313,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,604 | test | CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O | [M-H]- | null | null | 250.05434 | 20 | null | null | 101 | 3,102 | 0.089593 | CC(=O)NC1=C2C(=O)CCSC2=C(C=C1)OC | 0.107618 | [
"CC(=O)NC1=C2C(=O)CCSC2=C(C=C1)OC",
"C1=CC=C2C(=C1)N=C(O2)SCCCCC(=O)O",
"C1CSC(=O)C(=O)N1C(=O)CC2=CCC=CC2",
"C1CC(=O)C(C1O)C(=O)NSC2=CC=CC=C2",
"CN1C(=C(C2=CC=CC=C2S1)OC)C(=O)OC",
"C1=CC=C2C(=C1)C(=C(S2)C(=O)O)CNCCO",
"C1C2=CC=CC=C2CN1C(=O)CSCC(=O)O",
"C1CC2=C(C1)SC(=C2)CNC(=O)C=CC(=O)O",
"C1CC2=C(C... | [
0.10761760175228119,
0.10535679757595062,
0.10524499416351318,
0.10439114272594452,
0.10421593487262726,
0.10395689308643341,
0.10285496711730957,
0.10169859975576401,
0.10156293213367462,
0.1015363410115242,
0.10136764496564865,
0.10041502118110657,
0.09989902377128601,
0.0996686220169067... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,605 | test | CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O | [M-H]- | null | null | 250.05434 | 20 | null | null | 107 | 3,102 | 0.080417 | CC(=O)NC1=C2C(=O)CCSC2=C(C=C1)OC | 0.096491 | [
"CC(=O)NC1=C2C(=O)CCSC2=C(C=C1)OC",
"C1=CC=C2C(=C1)C(=C(S2)C(=O)O)CNCCO",
"C1CSC(=O)C(=O)N1C(=O)CC2=CCC=CC2",
"C1C(N(C(=O)CS1)CC2=CC=CC=C2)C(=O)O",
"C1=CC=C2C(=C1)N=C(O2)SCCCCC(=O)O",
"C1C2=CC=CC=C2CN1C(=O)CSCC(=O)O",
"C1CC2=C(C1)SC(=C2C(=O)O)NC(=O)C3CC3",
"C1CC2CC1CN2C(=O)C3=CC=C(S3)C(=O)O",
"C1C2C... | [
0.09649105370044708,
0.09629212319850922,
0.09437556564807892,
0.09421852976083755,
0.09317953139543533,
0.09306307137012482,
0.09266147017478943,
0.09228964895009995,
0.09188905358314514,
0.09090566635131836,
0.08998291194438934,
0.08952674269676208,
0.08921327441930771,
0.089134126901626... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,606 | test | CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O | [M-H]- | null | null | 250.05434 | 60 | null | null | 132 | 3,102 | 0.088512 | CC(=CC=C(C#C)S)C(=O)C(=NOC(=O)C)C | 0.131608 | [
"CC(=CC=C(C#C)S)C(=O)C(=NOC(=O)C)C",
"C1CC(=O)C(C1O)C(=O)NSC2=CC=CC=C2",
"C1=CC=C2C(=C1)N=C(O2)SCCCCC(=O)O",
"CN1C(=C(C2=CC=CC=C2S1)OC)C(=O)OC",
"C1=CC=C(C=C1)OCCSCC2=CNC(=O)O2",
"C1=CC=C2C(=C1)C(=O)N(C2=O)CSCCCO",
"CC(=O)NC1=C2C(=O)CCSC2=C(C=C1)OC",
"C1CC2=C(C1)SC(=C2)CNC(=O)C=CC(=O)O",
"C1=CC=C2C(... | [
0.1316075474023819,
0.11714140325784683,
0.11672605574131012,
0.11530854552984238,
0.11375240981578827,
0.11317822337150574,
0.1131289079785347,
0.11263160407543182,
0.11136968433856964,
0.11008353531360626,
0.10972248762845993,
0.10939948260784149,
0.10855544358491898,
0.10772967338562012... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,607 | test | CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O | [M-H]- | null | null | 250.05434 | 15 | null | null | 19 | 3,102 | 0.078173 | C1CC2=C(C=CN2C3CS(=O)(=O)C=C3)C(=O)C1 | 0.092507 | [
"C1CC2=C(C=CN2C3CS(=O)(=O)C=C3)C(=O)C1",
"C1C2CS(=O)(=O)CC1(N2)C(=O)C3=CC=CC=C3",
"C1C(N(C(=O)CS1)CC2=CC=CC=C2)C(=O)O",
"C1CC2CC1CN2C(=O)C3=CC=C(S3)C(=O)O",
"C1C2C1C(N(C2)C(=O)CC3=CSC=C3)C(=O)O",
"C1CC2C(C1)C2C(=O)NC3=CC=C(S3)C(=O)O",
"C1C2(CN1)CS(=O)(=O)C2C(=O)C3=CC=CC=C3",
"CC1=C(N=C(S1)C=O)C23CC(C2... | [
0.09250703454017639,
0.09063474088907242,
0.0833553820848465,
0.08263178914785385,
0.08163359761238098,
0.0816267877817154,
0.08114887028932571,
0.08110074698925018,
0.08094148337841034,
0.08094022423028946,
0.08045579493045807,
0.08043348044157028,
0.08035247772932053,
0.08007612079381943... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,608 | test | CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O | [M-H]- | null | null | 250.05434 | 20 | null | null | 24 | 3,102 | 0.08203 | C1CC2=C(C=CN2C3CS(=O)(=O)C=C3)C(=O)C1 | 0.095689 | [
"C1CC2=C(C=CN2C3CS(=O)(=O)C=C3)C(=O)C1",
"C1C2CS(=O)(=O)CC1(N2)C(=O)C3=CC=CC=C3",
"C1C(N(C(=O)CS1)CC2=CC=CC=C2)C(=O)O",
"C1CC2CC1CN2C(=O)C3=CC=C(S3)C(=O)O",
"C1C2C1C(N(C2)C(=O)CC3=CSC=C3)C(=O)O",
"C1CC2C(C1)C2C(=O)NC3=CC=C(S3)C(=O)O",
"C1C2C(C2C(=O)O)CN1C(=O)CC3=CSC=C3",
"C1CCC(C1)N2C(=O)C3=CC=CC=C3S2... | [
0.09568899869918823,
0.0945385992527008,
0.08921854197978973,
0.08752655237913132,
0.08675963431596756,
0.08636022359132767,
0.08613076061010361,
0.08590449392795563,
0.08550575375556946,
0.08542439341545105,
0.08536910265684128,
0.08532161265611649,
0.08478677272796631,
0.0842030346393585... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,609 | test | O=C(NC1(C(=O)O)CC1)c1cc2c(CCC2)s1 | [M+H]+ | null | null | 252.06889 | 20 | null | null | 45 | 3,102 | 0.137155 | CC(=O)CN1C(=O)COC2=C1C=CC(=C2)SC | 0.155514 | [
"CC(=O)CN1C(=O)COC2=C1C=CC(=C2)SC",
"CCC1=C(SC2=C1C(=O)C(=CN2)C(=O)O)CC",
"C1CSC2=CC=CC=C2C1C(=O)NCC(=O)O",
"CC(C)COC(=O)C1C=C2C(=CC=NC2=O)S1",
"C1CC2=C(C=CC(=C2)S(=O)(=O)CCC#N)OC1",
"C1=CC=C2C(=C1)C(=C(S2)C(=O)O)CNCCO",
"CC1(CSC2=C(C=CC(=C2)C(=O)O)NC1=O)C",
"CCCCN1C(=O)C(=CC2=CC=CO2)SC1=O",
"C1=CC=... | [
0.15551424026489258,
0.15298350155353546,
0.14981642365455627,
0.14972126483917236,
0.14907339215278625,
0.14700095355510712,
0.14639565348625183,
0.14583495259284973,
0.14574593305587769,
0.14519505202770233,
0.14472118020057678,
0.1428803652524948,
0.14285555481910706,
0.1428000330924987... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,610 | test | O=C(NC1(C(=O)O)CC1)c1cc2c(CCC2)s1 | [M+H]+ | null | null | 252.06889 | 20 | null | null | 11 | 3,102 | 0.132094 | CCC1=C(SC2=C1C(=O)C(=CN2)C(=O)O)CC | 0.145998 | [
"CCC1=C(SC2=C1C(=O)C(=CN2)C(=O)O)CC",
"CC(=O)CN1C(=O)COC2=C1C=CC(=C2)SC",
"CCCCN1C(=O)C(=CC2=CC=CO2)SC1=O",
"C1=CC=C2C(=C1)C(=C(S2)C(=O)O)CNCCO",
"C1CSC2=CC=CC=C2C1C(=O)NCC(=O)O",
"CC(C)COC(=O)C1C=C2C(=CC=NC2=O)S1",
"CC(=O)NC1=C2C(=O)CCSC2=C(C=C1)OC",
"CC(CC1C(=O)NC(=O)S1)OC2=CC=CC=C2",
"CC1=CSC(=C1... | [
0.14599770307540894,
0.14273673295974731,
0.1402190625667572,
0.13986749947071075,
0.137319877743721,
0.13700535893440247,
0.13478362560272217,
0.1347510814666748,
0.1332390159368515,
0.13312065601348877,
0.13209396600723267,
0.1319030374288559,
0.13167394697666168,
0.13151448965072632,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,611 | test | O=C(NC1(C(=O)O)CC1)c1cc2c(CCC2)s1 | [M+H]+ | null | null | 252.06889 | 60 | null | null | 12 | 3,102 | 0.130356 | CCC1=C(SC2=C1C(=O)C(=CN2)C(=O)O)CC | 0.14344 | [
"CCC1=C(SC2=C1C(=O)C(=CN2)C(=O)O)CC",
"CC(=O)CN1C(=O)COC2=C1C=CC(=C2)SC",
"CCCCN1C(=O)C(=CC2=CC=CO2)SC1=O",
"CC(C)COC(=O)C1C=C2C(=CC=NC2=O)S1",
"C1=CC=C2C(=C1)C(=C(S2)C(=O)O)CNCCO",
"C1CSC2=CC=CC=C2C1C(=O)NCC(=O)O",
"CC1=CSC(=C1NC(=O)C2CC=CC2)C(=O)O",
"C#CC1=CNC(=O)C(=C1)C2CCS(=O)(=O)CC2",
"CC(CC1C(... | [
0.14343950152397156,
0.14169612526893616,
0.13949963450431824,
0.13586533069610596,
0.13583068549633026,
0.13554778695106506,
0.1316658854484558,
0.13075220584869385,
0.13051962852478027,
0.13050705194473267,
0.13038301467895508,
0.13035601377487183,
0.1301262378692627,
0.13006602227687836... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,612 | test | O=C(NC1(C(=O)O)CC1)c1cc2c(CCC2)s1 | [M+H]+ | null | null | 252.06889 | 15 | null | null | 6 | 3,102 | 0.119229 | CCC1=C(SC2=C1C(=O)C(=CN2)C(=O)O)CC | 0.129991 | [
"CCC1=C(SC2=C1C(=O)C(=CN2)C(=O)O)CC",
"CCCCN1C(=O)C(=CC2=CC=CO2)SC1=O",
"CC(=O)CN1C(=O)COC2=C1C=CC(=C2)SC",
"C1=CC=C2C(=C1)C(=C(S2)C(=O)O)CNCCO",
"CC(=O)NC1=C2C(=O)CCSC2=C(C=C1)OC",
"O=C(NC1(C(=O)O)CC1)c1cc2c(CCC2)s1",
"CC(CC1C(=O)NC(=O)S1)OC2=CC=CC=C2",
"CC1=CSC(=C1NC(=O)C2CC=CC2)C(=O)O",
"CC(C)COC... | [
0.12999087572097778,
0.12698213756084442,
0.12366122007369995,
0.1224992573261261,
0.11926035583019257,
0.11922874301671982,
0.11889710277318954,
0.11887967586517334,
0.11698327213525772,
0.1169750839471817,
0.11672911047935486,
0.11617673933506012,
0.11561885476112366,
0.11539016664028168... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,613 | test | O=C(NC1(C(=O)O)CC1)c1cc2c(CCC2)s1 | [M+H]+ | null | null | 252.06889 | 20 | null | null | 6 | 3,102 | 0.118127 | CCC1=C(SC2=C1C(=O)C(=CN2)C(=O)O)CC | 0.128488 | [
"CCC1=C(SC2=C1C(=O)C(=CN2)C(=O)O)CC",
"CCCCN1C(=O)C(=CC2=CC=CO2)SC1=O",
"CC(=O)CN1C(=O)COC2=C1C=CC(=C2)SC",
"C1=CC=C2C(=C1)C(=C(S2)C(=O)O)CNCCO",
"CC1=CSC(=C1NC(=O)C2CC=CC2)C(=O)O",
"O=C(NC1(C(=O)O)CC1)c1cc2c(CCC2)s1",
"CC(=O)NC1=C2C(=O)CCSC2=C(C=C1)OC",
"CC(CC1C(=O)NC(=O)S1)OC2=CC=CC=C2",
"C1C(N(C(... | [
0.1284879446029663,
0.12656038999557495,
0.12233349680900574,
0.12049612402915955,
0.11813309788703918,
0.11812736093997955,
0.11757288873195648,
0.11684539169073105,
0.11538782715797424,
0.1153762936592102,
0.11504584550857544,
0.1149289458990097,
0.11428936570882797,
0.11377490311861038,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,614 | test | O=C(O)C1CSC(Cc2ccccc2)C(=O)N1 | [M+H]+ | null | null | 252.06889 | 20 | null | null | 774 | 3,102 | 0.127509 | CSOCC1=CC(=NO1)OCC2=CC=CC=C2 | 0.165029 | [
"CSOCC1=CC(=NO1)OCC2=CC=CC=C2",
"CSCCCN1C2=CC=CC=C2C(=O)OC1=O",
"C1CC(=O)N(C1=O)OCCSC2=CC=CC=C2",
"CC1=CC=CC=C1S(=O)(=O)ON2CC=CC=C2",
"C1CC(N(C1)C(=O)C=CC(=O)O)C2=CC=CS2",
"C1=COC(=C1)CNC(CC(=O)O)C2=CC=CS2",
"COC1=CC(=C(C=C1)OC)C2=NC(=CS2)CO",
"CC(=O)CN1C(=O)CSC2=C1C=CC(=C2)OC",
"COC1=CC(=CC(=C1OC)O... | [
0.16502854228019714,
0.1602347493171692,
0.1599973440170288,
0.15951329469680786,
0.15921354293823242,
0.15834392607212067,
0.15758909285068512,
0.15653258562088013,
0.15532521903514862,
0.15528200566768646,
0.1552543342113495,
0.15502262115478516,
0.1547730267047882,
0.15470892190933228,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,615 | test | O=C(O)C1CSC(Cc2ccccc2)C(=O)N1 | [M+H]+ | null | null | 252.06889 | 20 | null | null | 673 | 3,102 | 0.135131 | CSOCC1=CC(=NO1)OCC2=CC=CC=C2 | 0.162856 | [
"CSOCC1=CC(=NO1)OCC2=CC=CC=C2",
"C1=COC(=C1)CNC(CC(=O)O)C2=CC=CS2",
"COC1=CC(=C(C=C1)OC)C2=NC(=CS2)CO",
"C1CC(N(C1)C(=O)C=CC(=O)O)C2=CC=CS2",
"CC(=O)CN1C(=O)CSC2=C1C=CC(=C2)OC",
"C1CSC2=CC=CC=C2C1C(=O)NCC(=O)O",
"COC1=CC=C(C=C1)CSN2C(=O)CCC2=O",
"C1=CC=C2C(=C1)C(=O)N(C2=O)CCOCCS",
"CSCCCN1C2=CC=CC=C... | [
0.16285589337348938,
0.16162069141864777,
0.1608431488275528,
0.16054439544677734,
0.15966910123825073,
0.1590169370174408,
0.1574835479259491,
0.1573234498500824,
0.156938374042511,
0.15689197182655334,
0.15670274198055267,
0.15668585896492004,
0.15664386749267578,
0.15663164854049683,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,616 | test | O=C(O)C1CSC(Cc2ccccc2)C(=O)N1 | [M+H]+ | null | null | 252.06889 | 60 | null | null | 1,204 | 3,102 | 0.11285 | CSCCCN1C2=CC=CC=C2C(=O)OC1=O | 0.163602 | [
"CSCCCN1C2=CC=CC=C2C(=O)OC1=O",
"CSOCC1=CC(=NO1)OCC2=CC=CC=C2",
"C1CC(=O)N(C1=O)OCCSC2=CC=CC=C2",
"C1=COC(=C1)CSCCNC(=O)C2=COC=C2",
"COC1=CC(=CC(=C1OC)OC)C2=NSC=C2",
"COC1=CC(=CC(=C1OC)OC)C2=CC=NS2",
"CCSCCN1C2=CC=CC=C2C(=O)OC1=O",
"CC1=CC=CC=C1S(=O)(=O)ON2CC=CC=C2",
"COC1=CC(=C(C=C1)OC)C2=NC(=CS2)C... | [
0.16360165178775787,
0.16357170045375824,
0.16179943084716797,
0.16076478362083435,
0.15923409163951874,
0.15858261287212372,
0.15792982280254364,
0.1577608287334442,
0.1577080488204956,
0.15535947680473328,
0.15531966090202332,
0.15496227145195007,
0.15405800938606262,
0.15350818634033203... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,617 | test | O=C(O)C1CSC(Cc2ccccc2)C(=O)N1 | [M+H]+ | null | null | 252.06889 | 30 | null | null | 153 | 3,102 | 0.145052 | CC(=O)CN1C(=O)COC2=C1C=CC(=C2)SC | 0.167259 | [
"CC(=O)CN1C(=O)COC2=C1C=CC(=C2)SC",
"CC(C)COC(=O)C1C=C2C(=CC=NC2=O)S1",
"C1CSC2=CC=CC=C2C1C(=O)NCC(=O)O",
"CC(=O)CN1C(=O)CSC2=C1C=CC(=C2)OC",
"CN1C=C(C(=O)C2=C1C=CC(=C2)OC)S(=O)C",
"C1CC(N(C1)C(=O)C=CC(=O)O)C2=CC=CS2",
"C1=CC=C2C(=C1)C(=O)N(C2=O)CCOCCS",
"CSOCC1=CC(=NO1)OCC2=CC=CC=C2",
"COC(=O)CN1C(... | [
0.1672593653202057,
0.16185563802719116,
0.161739781498909,
0.16172663867473602,
0.15981736779212952,
0.15918123722076416,
0.15898758172988892,
0.15875746309757233,
0.15866371989250183,
0.15839990973472595,
0.15819233655929565,
0.1578492373228073,
0.15782786905765533,
0.15771137177944183,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,618 | test | O=C(O)C1CSC(Cc2ccccc2)C(=O)N1 | [M+H]+ | null | null | 252.06889 | 20 | null | null | 60 | 3,102 | 0.116482 | C1CC2=C(C=CN2C3CS(=O)(=O)C=C3)C(=O)C1 | 0.133046 | [
"C1CC2=C(C=CN2C3CS(=O)(=O)C=C3)C(=O)C1",
"CC1(OC2=C(S1)C=C(C=C2)C(=O)CNC=O)C",
"CS(=O)C1=CC=C(C=C1)C(=O)CN2CCC2=O",
"CCN1C(=O)CS(=O)C2=C1C=C(C=C2)C(=O)C",
"CCN1C(=O)CS(=O)C2=C1C=CC(=C2)C(=O)C",
"CC(CC1C(=O)NC(=O)S1)OC2=CC=CC=C2",
"C1C2CS(=O)(=O)CC1(N2)C(=O)C3=CC=CC=C3",
"CN1C(=O)CC=CC2=C1C=CC(=C2)S(=O... | [
0.13304568827152252,
0.13015080988407135,
0.12774214148521423,
0.1272888332605362,
0.1271885633468628,
0.12712718546390533,
0.12696696817874908,
0.12560898065567017,
0.1251285970211029,
0.12489180266857147,
0.12456067651510239,
0.12432960420846939,
0.12390659749507904,
0.12364710122346878,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,619 | test | O=C(O)C1CSC(Cc2ccccc2)C(=O)N1 | [M+H]+ | null | null | 252.06889 | 60 | null | null | 1,199 | 3,102 | 0.112344 | CSCCCN1C2=CC=CC=C2C(=O)OC1=O | 0.162998 | [
"CSCCCN1C2=CC=CC=C2C(=O)OC1=O",
"CSOCC1=CC(=NO1)OCC2=CC=CC=C2",
"C1CC(=O)N(C1=O)OCCSC2=CC=CC=C2",
"C1=COC(=C1)CSCCNC(=O)C2=COC=C2",
"COC1=CC(=CC(=C1OC)OC)C2=NSC=C2",
"COC1=CC(=CC(=C1OC)OC)C2=CC=NS2",
"CCSCCN1C2=CC=CC=C2C(=O)OC1=O",
"CC1=CC=CC=C1S(=O)(=O)ON2CC=CC=C2",
"COC1=CC(=C(C=C1)OC)C2=NC(=CS2)C... | [
0.16299793124198914,
0.16283750534057617,
0.16136899590492249,
0.16020679473876953,
0.1587177962064743,
0.1580137461423874,
0.1573314517736435,
0.15719303488731384,
0.1569642275571823,
0.15471777319908142,
0.15466560423374176,
0.15431146323680878,
0.15352250635623932,
0.15278181433677673,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,620 | test | O=C(O)C1CSC(Cc2ccccc2)C(=O)N1 | [M+H]+ | null | null | 252.06889 | 30 | null | null | 150 | 3,102 | 0.143934 | CC(=O)CN1C(=O)COC2=C1C=CC(=C2)SC | 0.166056 | [
"CC(=O)CN1C(=O)COC2=C1C=CC(=C2)SC",
"CC(=O)CN1C(=O)CSC2=C1C=CC(=C2)OC",
"CC(C)COC(=O)C1C=C2C(=CC=NC2=O)S1",
"C1CSC2=CC=CC=C2C1C(=O)NCC(=O)O",
"CN1C=C(C(=O)C2=C1C=CC(=C2)OC)S(=O)C",
"C1=CC=C2C(=C1)C(=O)N(C2=O)CCOCCS",
"C1CC(N(C1)C(=O)C=CC(=O)O)C2=CC=CS2",
"CSOCC1=CC(=NO1)OCC2=CC=CC=C2",
"COC(=O)CN1C(... | [
0.16605578362941742,
0.16086584329605103,
0.16051651537418365,
0.16016201674938202,
0.15827131271362305,
0.15805336833000183,
0.1578713357448578,
0.15774063766002655,
0.15727342665195465,
0.157009094953537,
0.15690529346466064,
0.15668648481369019,
0.1566208153963089,
0.15620535612106323,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,621 | test | O=C(O)C1CSC(Cc2ccccc2)C(=O)N1 | [M+H]+ | null | null | 252.06889 | 20 | null | null | 58 | 3,102 | 0.116145 | C1CC2=C(C=CN2C3CS(=O)(=O)C=C3)C(=O)C1 | 0.132033 | [
"C1CC2=C(C=CN2C3CS(=O)(=O)C=C3)C(=O)C1",
"CC1(OC2=C(S1)C=C(C=C2)C(=O)CNC=O)C",
"CS(=O)C1=CC=C(C=C1)C(=O)CN2CCC2=O",
"CC(CC1C(=O)NC(=O)S1)OC2=CC=CC=C2",
"CCN1C(=O)CS(=O)C2=C1C=CC(=C2)C(=O)C",
"CCN1C(=O)CS(=O)C2=C1C=C(C=C2)C(=O)C",
"C1C2CS(=O)(=O)CC1(N2)C(=O)C3=CC=CC=C3",
"CN1C(=O)CC=CC2=C1C=CC(=C2)S(=O... | [
0.13203328847885132,
0.12934118509292603,
0.12693879008293152,
0.12656672298908234,
0.1265202760696411,
0.12641021609306335,
0.1263366937637329,
0.12482663989067078,
0.1245865598320961,
0.12411460280418396,
0.12387220561504364,
0.12368157505989075,
0.12313967943191528,
0.12297946214675903,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,622 | test | CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O | [M+H]+ | null | null | 252.06889 | 20 | null | null | 1,736 | 3,102 | 0.028902 | C1CC2=C(C=CN2C3CS(=O)(=O)C=C3)C(=O)C1 | 0.104508 | [
"C1CC2=C(C=CN2C3CS(=O)(=O)C=C3)C(=O)C1",
"C1=CC2=CNC(=O)C=C2C=C1C(C(CS)O)O",
"CN1C(=O)COC2=C1C=C(C=C2)C(=O)CCS",
"CCN1C(=O)CS(=O)C2=C1C=C(C=C2)C(=O)C",
"CC1C(=O)N(C2=C(S1=O)C=C(C=C2)C(=O)C)C",
"CN(C)CC1C2=C(C3=C(C=C2)OCO3)C(=O)S1",
"CN1C(=O)COC2=C1C=C(C=C2)C(=O)CSC",
"CC1=C(C2=CC=CC=C2N1S(=O)(=O)C)C(=... | [
0.10450811684131622,
0.1008833646774292,
0.09989077597856522,
0.09537623822689056,
0.09533432126045227,
0.09333840012550354,
0.09275075793266296,
0.09195709228515625,
0.09139485657215118,
0.09116212278604507,
0.09113332629203796,
0.09093834459781647,
0.09010276198387146,
0.0893505588173866... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,623 | test | CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O | [M+H]+ | null | null | 252.06889 | 20 | null | null | 1,202 | 3,102 | 0.011865 | C1CC2=C(C=CN2C3CS(=O)(=O)C=C3)C(=O)C1 | 0.083211 | [
"C1CC2=C(C=CN2C3CS(=O)(=O)C=C3)C(=O)C1",
"CN1C(=O)COC2=C1C=C(C=C2)C(=O)CCS",
"C1CC1C2C3=C(CCN2C(=O)O)C=C(S3)C=O",
"CC=C1C2C3CSCCC3=C(N2C1=O)C(=O)O",
"CCN1C(=O)CS(=O)C2=C1C=C(C=C2)C(=O)C",
"C1=CC2=CNC(=O)C=C2C=C1C(C(CS)O)O",
"CN(C)CC1C2=C(C3=C(C=C2)OCO3)C(=O)S1",
"CC1C(=O)N(C2=C(S1=O)C=C(C=C2)C(=O)C)C"... | [
0.08321113884449005,
0.07317820191383362,
0.07298801839351654,
0.0727304145693779,
0.07113203406333923,
0.06959329545497894,
0.06886017322540283,
0.06874654442071915,
0.06739038974046707,
0.06711356341838837,
0.06701260805130005,
0.0659712702035904,
0.06508900970220566,
0.06487803906202316... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,624 | test | CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O | [M+H]+ | null | null | 252.06889 | 60 | null | null | 1,904 | 3,102 | -0.016904 | C1=CC2=CNC(=O)C=C2C=C1C(C(CS)O)O | 0.052092 | [
"C1=CC2=CNC(=O)C=C2C=C1C(C(CS)O)O",
"C1CS(=O)(=O)CC1C(C2=CC=C(C=C2)C#N)O",
"C1CS(=O)(=O)CC1C(C2=CC=CC=C2)N=C=O",
"CN1C(=O)COC2=C1C=C(C=C2)C(=O)CCS",
"CC=C1C2C3CSCCC3=C(N2C1=O)C(=O)O",
"C1CS(=O)(=O)CC1(C#N)C(C2=CC=CC=C2)O",
"C1CC2=C(C=CN2C3CS(=O)(=O)C=C3)C(=O)C1",
"C=C(C1CC1)C2=C(N3C(CC3=O)SC2)C(=O)O",... | [
0.052091725170612335,
0.05055033415555954,
0.050475794821977615,
0.050321146845817566,
0.04942382872104645,
0.04933147504925728,
0.04841097071766853,
0.04826732724905014,
0.046789780259132385,
0.04597463458776474,
0.044325754046440125,
0.044147420674562454,
0.04386167973279953,
0.043817482... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,625 | test | CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O | [M+H]+ | null | null | 252.06889 | 30 | null | null | 466 | 3,102 | 0.042069 | C1CC2=C(C=CN2C3CS(=O)(=O)C=C3)C(=O)C1 | 0.091212 | [
"C1CC2=C(C=CN2C3CS(=O)(=O)C=C3)C(=O)C1",
"CCN1C(=O)CS(=O)C2=C1C=C(C=C2)C(=O)C",
"CN1C(=O)COC2=C1C=C(C=C2)C(=O)CCS",
"C1C2CS(=O)(=O)CC1(N2)C(=O)C3=CC=CC=C3",
"C1CC1CN2C3=CC=CC=C3C(=O)CS2(=O)=O",
"CC1C(=O)N(C2=C(S1=O)C=C(C=C2)C(=O)C)C",
"C1CC1C2C3=C(CCN2C(=O)O)C=C(S3)C=O",
"CN1C(=O)COC2=C1C=C(C=C2)C(=O)... | [
0.09121239930391312,
0.07945956289768219,
0.07917600870132446,
0.07715680450201035,
0.07488708198070526,
0.07463721185922623,
0.0740586519241333,
0.07398474961519241,
0.07221627235412598,
0.07143137603998184,
0.07099480926990509,
0.07083406299352646,
0.07068648934364319,
0.0706397369503974... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,626 | test | CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O | [M+H]+ | null | null | 252.06889 | 20 | null | null | 45 | 3,102 | 0.07741 | C1CC2=C(C=CN2C3CS(=O)(=O)C=C3)C(=O)C1 | 0.101957 | [
"C1CC2=C(C=CN2C3CS(=O)(=O)C=C3)C(=O)C1",
"C1C2CS(=O)(=O)CC1(N2)C(=O)C3=CC=CC=C3",
"C1CCN(C1)S(=O)(=O)C2=CC3=CC=CC=C3O2",
"C1C(N(C(=O)CS1)CC2=CC=CC=C2)C(=O)O",
"C1CC1C2(CC(=O)NC2C(=O)O)C3=CC=CS3",
"CC1=C(N=C(S1)C=O)C23CC(C2)(C3)C(=O)OC",
"CCN1C(=O)CS(=O)C2=C1C=C(C=C2)C(=O)C",
"C1CC1CN2C3=CC=CC=C3C(=O)C... | [
0.10195662081241608,
0.09731242060661316,
0.08860735595226288,
0.08826099336147308,
0.08773782849311829,
0.08769996464252472,
0.08759467303752899,
0.08730670809745789,
0.08660036325454712,
0.08603743463754654,
0.08566667884588242,
0.08557311445474625,
0.08511227369308472,
0.085052639245986... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,627 | test | CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O | [M+H]+ | null | null | 252.06889 | 60 | null | null | 1,880 | 3,102 | -0.0173 | C1=CC2=CNC(=O)C=C2C=C1C(C(CS)O)O | 0.050897 | [
"C1=CC2=CNC(=O)C=C2C=C1C(C(CS)O)O",
"C1CS(=O)(=O)CC1C(C2=CC=C(C=C2)C#N)O",
"C1CS(=O)(=O)CC1C(C2=CC=CC=C2)N=C=O",
"CN1C(=O)COC2=C1C=C(C=C2)C(=O)CCS",
"C1CS(=O)(=O)CC1(C#N)C(C2=CC=CC=C2)O",
"CC=C1C2C3CSCCC3=C(N2C1=O)C(=O)O",
"C=C(C1CC1)C2=C(N3C(CC3=O)SC2)C(=O)O",
"C1CC2=C(C=CN2C3CS(=O)(=O)C=C3)C(=O)C1",... | [
0.05089692771434784,
0.04986249655485153,
0.04949367791414261,
0.04917864128947258,
0.048652514815330505,
0.04836605489253998,
0.04746080935001373,
0.04717283695936203,
0.04613785073161125,
0.045307643711566925,
0.043022818863391876,
0.042981237173080444,
0.042890146374702454,
0.0426773801... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,628 | test | CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O | [M+H]+ | null | null | 252.06889 | 30 | null | null | 437 | 3,102 | 0.039952 | C1CC2=C(C=CN2C3CS(=O)(=O)C=C3)C(=O)C1 | 0.087703 | [
"C1CC2=C(C=CN2C3CS(=O)(=O)C=C3)C(=O)C1",
"CN1C(=O)COC2=C1C=C(C=C2)C(=O)CCS",
"CCN1C(=O)CS(=O)C2=C1C=C(C=C2)C(=O)C",
"C1C2CS(=O)(=O)CC1(N2)C(=O)C3=CC=CC=C3",
"CC1C(=O)N(C2=C(S1=O)C=C(C=C2)C(=O)C)C",
"C1CC1CN2C3=CC=CC=C3C(=O)CS2(=O)=O",
"CN1C(=O)COC2=C1C=C(C=C2)C(=O)CSC",
"C1CC1C2C3=C(CCN2C(=O)O)C=C(S3)... | [
0.08770252764225006,
0.0763428583741188,
0.07625658065080643,
0.07358817011117935,
0.0717073380947113,
0.07143694907426834,
0.0708463191986084,
0.07058316469192505,
0.07006897032260895,
0.0686081200838089,
0.06799943000078201,
0.06797397881746292,
0.06782650947570801,
0.0677807629108429,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,629 | test | CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O | [M+H]+ | null | null | 252.06889 | 20 | null | null | 27 | 3,102 | 0.079012 | C1CC2=C(C=CN2C3CS(=O)(=O)C=C3)C(=O)C1 | 0.098739 | [
"C1CC2=C(C=CN2C3CS(=O)(=O)C=C3)C(=O)C1",
"C1C2CS(=O)(=O)CC1(N2)C(=O)C3=CC=CC=C3",
"C1C(N(C(=O)CS1)CC2=CC=CC=C2)C(=O)O",
"C1CCN(C1)S(=O)(=O)C2=CC3=CC=CC=C3O2",
"CC1=C(N=C(S1)C=O)C23CC(C2)(C3)C(=O)OC",
"C1CC1C2(CC(=O)NC2C(=O)O)C3=CC=CS3",
"C1CC2CC1CN2C(=O)C3=CC=C(S3)C(=O)O",
"C1C2(CN1)CS(=O)(=O)C2C(=O)C... | [
0.09873881191015244,
0.09539362043142319,
0.08715543150901794,
0.08628891408443451,
0.08588320016860962,
0.08558262884616852,
0.0850181132555008,
0.08497964590787888,
0.08477995544672012,
0.08461277931928635,
0.08442320674657822,
0.08424437791109085,
0.08423151820898056,
0.0838087946176529... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,630 | test | CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O | [M+Na]+ | null | null | 274.05083 | 20 | null | null | 2,716 | 3,102 | -0.043884 | CC1=CC=C(C2=CC=CC=C12)COS(=O)(=O)N | 0.150459 | [
"CC1=CC=C(C2=CC=CC=C12)COS(=O)(=O)N",
"C1=CC(=CC=C1C#N)SCCC(CC(=O)O)O",
"CCOS(=O)(=O)C1=CC2=C(C=CC(=C2)N)C=C1",
"CCNOS(=O)(=O)C1=CC=CC2=CC=CC=C21",
"C1=COC(=C1)CSCCNC(=O)C2=CC=CO2",
"COCNC(=O)C1=CSC2=C1C=CC(=C2)OC",
"CCOC(=O)C1=C(SC(=C1C)C)NC(=O)C#C",
"C1=COC(=C1)CSCCNC(=O)C2=COC=C2",
"CN(CCC(=O)C1=... | [
0.15045887231826782,
0.13391388952732086,
0.133348286151886,
0.13333573937416077,
0.127322718501091,
0.12520599365234375,
0.12321165204048157,
0.12171831727027893,
0.11816227436065674,
0.11807512491941452,
0.1173267737030983,
0.11670271307229996,
0.11474364995956421,
0.1144343912601471,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,631 | test | CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O | [M+Na]+ | null | null | 274.05083 | 20 | null | null | 2,749 | 3,102 | -0.030983 | CC1=CC=C(C2=CC=CC=C12)COS(=O)(=O)N | 0.149727 | [
"CC1=CC=C(C2=CC=CC=C12)COS(=O)(=O)N",
"CCOS(=O)(=O)C1=CC2=C(C=CC(=C2)N)C=C1",
"CCNOS(=O)(=O)C1=CC=CC2=CC=CC=C21",
"C1=CC(=CC=C1C#N)SCCC(CC(=O)O)O",
"C1=COC(=C1)CSCCNC(=O)C2=CC=CO2",
"COCNC(=O)C1=CSC2=C1C=CC(=C2)OC",
"C1=COC(=C1)CSCCNC(=O)C2=COC=C2",
"CCOC(=O)C1=C(SC(=C1C)C)NC(=O)C#C",
"CC1=C(C=CC(=C... | [
0.14972659945487976,
0.13825811445713043,
0.13556607067584991,
0.13463300466537476,
0.12819832563400269,
0.12801481783390045,
0.12369881570339203,
0.12256424129009247,
0.12033641338348389,
0.11910862475633621,
0.11874368786811829,
0.11855754256248474,
0.11778499186038971,
0.117258474230766... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,632 | test | CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O | [M+Na]+ | null | null | 274.05083 | 60 | null | null | 1,278 | 3,102 | 0.03872 | C1=CC(=CC=C1C#N)OCCSCCC(=O)O | 0.114344 | [
"C1=CC(=CC=C1C#N)OCCSCCC(=O)O",
"CC1=C(SC(=C1)C(=O)N(CC#C)CC(=O)O)C",
"CC1=C(SC(=C1)C(=O)NC(CC#C)C(=O)O)C",
"C1=CC=C(C=C1)C(=O)CCS(=O)(=O)CCC#N",
"CC1=CC(=C(S1)C)C(=O)N(CC#C)CC(=O)O",
"CC1=CC(=C(S1)C)C(=O)NC(CC#C)C(=O)O",
"CC(C)S(=O)(=O)C1=CC=C(C=C1)C(=O)CC#N",
"CC1=CC(=CC(=C1O)C)C=C(C#N)S(=O)(=O)C",
... | [
0.11434385180473328,
0.112542524933815,
0.11005672812461853,
0.10843836516141891,
0.10765382647514343,
0.10760067403316498,
0.10595539212226868,
0.10550151765346527,
0.10504546761512756,
0.1045934185385704,
0.1041485071182251,
0.10405395925045013,
0.10397425293922424,
0.1028062179684639,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,633 | test | CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O | [M+Na]+ | null | null | 274.05083 | 30 | null | null | 1,720 | 3,102 | -0.000963 | C1=COC(=C1)CSCCNC(=O)C2=CC=CO2 | 0.091327 | [
"C1=COC(=C1)CSCCNC(=O)C2=CC=CO2",
"C1=COC(=C1)CSCCNC(=O)C2=COC=C2",
"CC1=CC=C(C2=CC=CC=C12)COS(=O)(=O)N",
"CC1=C(SC2=CC=CC=C12)NOCC(=O)OC",
"COCNC(=O)C1=CSC2=C1C=CC(=C2)OC",
"CCNOS(=O)(=O)C1=CC=CC2=CC=CC=C21",
"CCOS(=O)(=O)C1=CC2=C(C=CC(=C2)N)C=C1",
"COCCONC(=O)C1=CSC2=CC=CC=C21",
"C1=CSC(=C1)CCNCC2... | [
0.09132670611143112,
0.09066220372915268,
0.08765584230422974,
0.0873929113149643,
0.08621195703744888,
0.08267325162887573,
0.07622824609279633,
0.07312697172164917,
0.07296323031187057,
0.06985384225845337,
0.06881368160247803,
0.0679473802447319,
0.06759794056415558,
0.06694421917200089... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,634 | test | CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O | [M+Na]+ | null | null | 274.05083 | 20 | null | null | 1,042 | 3,102 | -0.032664 | CC1=CC=C(C2=CC=CC=C12)COS(=O)(=O)N | 0.080642 | [
"CC1=CC=C(C2=CC=CC=C12)COS(=O)(=O)N",
"CCNOS(=O)(=O)C1=CC=CC2=CC=CC=C21",
"COCCONC(=O)C1=CSC2=CC=CC=C21",
"CC1=C(SC2=CC=CC=C12)NOCC(=O)OC",
"CCOS(=O)(=O)C1=CC2=C(C=CC(=C2)N)C=C1",
"C1=COC(=C1)CSCCNC(=O)C2=CC=CO2",
"CCOC(=O)C1=C(SC(=C1C)C)NC(=O)C#C",
"COCNC(=O)C1=CSC2=C1C=CC(=C2)OC",
"CCOS(=O)(=O)C1=... | [
0.08064212650060654,
0.07912727445363998,
0.06521528959274292,
0.0633632242679596,
0.06256456673145294,
0.06189017370343208,
0.056217044591903687,
0.0558716244995594,
0.054703980684280396,
0.05451374500989914,
0.0542960986495018,
0.05404690280556679,
0.04911012202501297,
0.0487713441252708... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,635 | test | CC(=O)N[C@@H](CC(=O)O)c1cc2c(cc1)OCO2 | [M-H]- | null | null | 250.0721 | 20 | null | null | 1,762 | 3,273 | 0.018286 | CC1CC(=O)C2=C(C1O)C3=C(O2)C(=O)N(C3O)C | 0.105932 | [
"CC1CC(=O)C2=C(C1O)C3=C(O2)C(=O)N(C3O)C",
"CN1C(C2=CC(=C(C=C2C(=O)C1=O)OC)OC)O",
"CC1C(C(=O)N(C1=O)CC2=CC=C(O2)C(=O)O)C",
"CC1=C(N2CCCC2=C1C(=O)C(=O)O)C(=O)OC",
"CC=C1C2C3(C(CC(=O)O3)C(N2C1=O)C(=O)O)C",
"CC1=CC2=C(C=C1C(=O)C(C(=O)O)N)OCCO2",
"CC(=O)C1C2=CC(=C(C=C2CC(N1)C(=O)O)O)O",
"CC(=O)N1CC(OC2=C1C... | [
0.10593222081661224,
0.10259674489498138,
0.09857863187789917,
0.09693939983844757,
0.09671373665332794,
0.0947006493806839,
0.0946732833981514,
0.09313040971755981,
0.09169042855501175,
0.09148810058832169,
0.09100952744483948,
0.09059251844882965,
0.09039927273988724,
0.09023962914943695... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,636 | test | CC(=O)N[C@@H](CC(=O)O)c1cc2c(cc1)OCO2 | [M-H]- | null | null | 250.0721 | 20 | null | null | 2,132 | 3,273 | -0.004894 | CC1CC(=O)C2=C(C1O)C3=C(O2)C(=O)N(C3O)C | 0.087941 | [
"CC1CC(=O)C2=C(C1O)C3=C(O2)C(=O)N(C3O)C",
"CN1C(C2=CC(=C(C=C2C(=O)C1=O)OC)OC)O",
"CC=C1C2C3(C(CC(=O)O3)C(N2C1=O)C(=O)O)C",
"CC1C(C(=O)N(C1=O)CC2=CC=C(O2)C(=O)O)C",
"CC1=C(N2CCCC2=C1C(=O)C(=O)O)C(=O)OC",
"CC(=O)C1C2=CC(=C(C=C2CC(N1)C(=O)O)O)O",
"CC(=O)N1CC(OC2=C1C=C(O2)C(=O)O)C3CC3",
"COC(=O)C1=C2CCCCN... | [
0.08794143050909042,
0.08071845769882202,
0.07889372110366821,
0.07849711924791336,
0.07710374891757965,
0.0759071484208107,
0.07378020882606506,
0.07342855632305145,
0.07264702022075653,
0.07213430106639862,
0.07185561209917068,
0.07117871940135956,
0.07102461159229279,
0.0706183090806007... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,637 | test | CC(=O)N[C@@H](CC(=O)O)c1cc2c(cc1)OCO2 | [M-H]- | null | null | 250.0721 | 60 | null | null | 2,337 | 3,273 | -0.002601 | CC1CC(=O)C2=C(C1O)C3=C(O2)C(=O)N(C3O)C | 0.085806 | [
"CC1CC(=O)C2=C(C1O)C3=C(O2)C(=O)N(C3O)C",
"CN1C(C2=CC(=C(C=C2C(=O)C1=O)OC)OC)O",
"CC1C(C(=O)N(C1=O)CC2=CC=C(O2)C(=O)O)C",
"CC1=C(N2CCCC2=C1C(=O)C(=O)O)C(=O)OC",
"CC(=O)C1C2=CC(=C(C=C2CC(N1)C(=O)O)O)O",
"CC1=CC2=C(C=C1C(=O)C(C(=O)O)N)OCCO2",
"COC(=O)C1=C2CCCCN2C(=C1)C(=O)C(=O)O",
"CC1CC(=O)C2=CC(=C(C=C... | [
0.0858057513833046,
0.08191251754760742,
0.08071329444646835,
0.07724938541650772,
0.07586899399757385,
0.07547232508659363,
0.07406412065029144,
0.07307715713977814,
0.0721578598022461,
0.0721341073513031,
0.07154770940542221,
0.0712728351354599,
0.07101817429065704,
0.0709991306066513,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,638 | test | CC(=O)N[C@@H](CC(=O)O)c1cc2c(cc1)OCO2 | [M-H]- | null | null | 250.0721 | 30 | null | null | 2,165 | 3,273 | -0.00472 | CC1CC(=O)C2=C(C1O)C3=C(O2)C(=O)N(C3O)C | 0.086493 | [
"CC1CC(=O)C2=C(C1O)C3=C(O2)C(=O)N(C3O)C",
"CN1C(C2=CC(=C(C=C2C(=O)C1=O)OC)OC)O",
"CC1C(C(=O)N(C1=O)CC2=CC=C(O2)C(=O)O)C",
"CC=C1C2C3(C(CC(=O)O3)C(N2C1=O)C(=O)O)C",
"CC1=C(N2CCCC2=C1C(=O)C(=O)O)C(=O)OC",
"CC(=O)C1C2=CC(=C(C=C2CC(N1)C(=O)O)O)O",
"CC(=O)N1CC(OC2=C1C=C(O2)C(=O)O)C3CC3",
"COC(=O)C1=C2CCCCN... | [
0.08649274706840515,
0.07864777743816376,
0.07758201658725739,
0.0772147998213768,
0.07391627877950668,
0.07341544330120087,
0.07133128494024277,
0.07118430733680725,
0.0707804411649704,
0.07049360126256943,
0.07016196846961975,
0.06936627626419067,
0.06905968487262726,
0.06901159137487411... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,639 | test | CC(=O)N[C@@H](CC(=O)O)c1cc2c(cc1)OCO2 | [M-H]- | null | null | 250.0721 | 20 | null | null | 1,653 | 3,273 | 0.004191 | CC1CC(=O)C2=C(C1O)C3=C(O2)C(=O)N(C3O)C | 0.088071 | [
"CC1CC(=O)C2=C(C1O)C3=C(O2)C(=O)N(C3O)C",
"CC=C1C2C3(C(CC(=O)O3)C(N2C1=O)C(=O)O)C",
"CC1=C(N2CCCC2=C1C(=O)C(=O)O)C(=O)OC",
"CC1C(C(=O)N(C1=O)CC2=CC=C(O2)C(=O)O)C",
"CN1C(C2=CC(=C(C=C2C(=O)C1=O)OC)OC)O",
"CC(=O)N1CC(OC2=C1C=C(O2)C(=O)O)C3CC3",
"COC(=O)C1=C2CCCCN2C(=C1)C(=O)C(=O)O",
"CCOC(=O)C1=C2CCCN2C... | [
0.08807085454463959,
0.0840071439743042,
0.08074012398719788,
0.08025636523962021,
0.07961989939212799,
0.07913972437381744,
0.0761793851852417,
0.07612287253141403,
0.07470642030239105,
0.07424849271774292,
0.07351681590080261,
0.07284262776374817,
0.0719505324959755,
0.07193155586719513,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,640 | test | CC(=O)N[C@@H](CC(=O)O)c1cc2c(cc1)OCO2 | [M+H]+ | null | null | 252.08665 | 20 | null | null | 110 | 3,273 | 0.131636 | C1COC2=CC=CC=C2C1C(=O)NOCC(=O)O | 0.148669 | [
"C1COC2=CC=CC=C2C1C(=O)NOCC(=O)O",
"C1C=CC=C2C1C(C(=O)N2)(CC(=O)O)CC(=O)O",
"C1CC2CN(CC1O2)C(=O)C3=CC=C(O3)C(=O)O",
"C1COC2=C(O1)C=CC(=C2)C(=O)CNCC(=O)O",
"C1COCCN1C(=O)C2=CC(=C(C=C2)O)C(=O)O",
"COCN1C2=CC=CC=C2OC(C1=O)CC(=O)O",
"COC1=C(C(=C2CC(=NO)C(=O)C2=C1)OC)OC",
"CC(=O)OC(CNC=O)C1=C2C(=CC=C1)OCO2... | [
0.14866915345191956,
0.14796777069568634,
0.1471387892961502,
0.14444850385189056,
0.14418089389801025,
0.1441042125225067,
0.14408330619335175,
0.14369919896125793,
0.14363661408424377,
0.14297842979431152,
0.1425904631614685,
0.14249369502067566,
0.1424430012702942,
0.14227358996868134,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,641 | test | CC(=O)N[C@@H](CC(=O)O)c1cc2c(cc1)OCO2 | [M+H]+ | null | null | 252.08665 | 20 | null | null | 67 | 3,273 | 0.13134 | C1CC2CN(CC1O2)C(=O)C3=CC=C(O3)C(=O)O | 0.148082 | [
"C1CC2CN(CC1O2)C(=O)C3=CC=C(O3)C(=O)O",
"C1C=CC=C2C1C(C(=O)N2)(CC(=O)O)CC(=O)O",
"C1COC2=CC=CC=C2C1C(=O)NOCC(=O)O",
"C1CCN(C(C1)C(=O)O)C(=O)C2=COC(=O)C=C2",
"C1CC(CN(C1)C(=O)C2=COC(=O)C=C2)C(=O)O",
"CC1=C(OC2=C1C(=O)CCC2)C(=O)NCC(=O)O",
"C1COC2=C(O1)C=CC(=C2)C(=O)CNCC(=O)O",
"C1C(OC2=CC=CC=C2O1)CNC(=O... | [
0.14808206260204315,
0.1463785171508789,
0.14556917548179626,
0.14301174879074097,
0.14242203533649445,
0.14198912680149078,
0.14089283347129822,
0.14042644202709198,
0.1403549760580063,
0.14028200507164001,
0.14027279615402222,
0.13993117213249207,
0.13904760777950287,
0.1387726366519928,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,642 | test | CC(=O)N[C@@H](CC(=O)O)c1cc2c(cc1)OCO2 | [M+H]+ | null | null | 252.08665 | 60 | null | null | 15 | 3,273 | 0.134054 | C1C(CN1C(=O)OOCC2=CC=CC=C2)C(=O)O | 0.147619 | [
"C1C(CN1C(=O)OOCC2=CC=CC=C2)C(=O)O",
"C1CC2CN(CC1O2)C(=O)C3=CC=C(O3)C(=O)O",
"C1OC2=C(O1)C=C(C=C2)C(=O)CNCCC(=O)O",
"C1COC(CN1C(=O)OC2=CC=CC=C2)C(=O)O",
"C1COC2=CC=CC=C2C1C(=O)NOCC(=O)O",
"[HH].CC(=O)OCCON1C(=O)C2=CC=CC=C2C1=O",
"C1COC(N1)(C(=O)O)C(=O)OCC2=CC=CC=C2",
"C1CC2CN(CC1O2)C(=O)C3=CC(=CO3)C(=... | [
0.1476193219423294,
0.13950267434120178,
0.139216348528862,
0.1391325443983078,
0.13856379687786102,
0.13729241490364075,
0.13711035251617432,
0.1367274671792984,
0.13641056418418884,
0.13562846183776855,
0.13532012701034546,
0.13498514890670776,
0.1349543184041977,
0.13437151908874512,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,643 | test | CC(=O)N[C@@H](CC(=O)O)c1cc2c(cc1)OCO2 | [M+H]+ | null | null | 252.08665 | 15 | null | null | 423 | 3,273 | 0.091869 | CC1=C(OC2=C1C(=O)CCC2)C(=O)NCC(=O)O | 0.123019 | [
"CC1=C(OC2=C1C(=O)CCC2)C(=O)NCC(=O)O",
"C1C=CC=C2C1C(C(=O)N2)(CC(=O)O)CC(=O)O",
"C1CCC(=O)N(C(=O)C1)CC2=CC=C(O2)C(=O)O",
"CC1C(C(=O)N(C1=O)CC2=CC=C(O2)C(=O)O)C",
"CC1=C(N2CCCC2=C1C(=O)C(=O)O)C(=O)OC",
"C1CC2=CC=C(C(=O)N2C1C(=O)O)CCC(=O)O",
"CC1=CC2=C(C=C1C(=O)C(C(=O)O)N)OCCO2",
"CN1C(C2=CC(=C(C=C2C(=O... | [
0.12301868200302124,
0.12252862006425858,
0.12084650993347168,
0.12028306722640991,
0.12002076208591461,
0.11857545375823975,
0.1180046796798706,
0.11746645718812943,
0.11742165684700012,
0.11710669845342636,
0.11704210937023163,
0.11554519087076187,
0.1149340569972992,
0.1142900288105011,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,644 | test | CC(=O)N[C@@H](CC(=O)O)c1cc2c(cc1)OCO2 | [M+H]+ | null | null | 252.08665 | 20 | null | null | 163 | 3,273 | 0.106334 | CC1=C(OC2=C1C(=O)CCC2)C(=O)NCC(=O)O | 0.129099 | [
"CC1=C(OC2=C1C(=O)CCC2)C(=O)NCC(=O)O",
"C1CCC(=O)N(C(=O)C1)CC2=CC=C(O2)C(=O)O",
"C1C=CC=C2C1C(C(=O)N2)(CC(=O)O)CC(=O)O",
"C1CCN(C(C1)C(=O)O)C(=O)C2=COC(=O)C=C2",
"CC1=C(N2CCCC2=C1C(=O)C(=O)O)C(=O)OC",
"C1CC(CN(C1)C(=O)C2=COC(=O)C=C2)C(=O)O",
"C1C(OC2=CC=CC=C2O1)CNC(=O)C(=O)CO",
"CC1(CC2=C(C(=O)C1)C(=C... | [
0.12909919023513794,
0.126996248960495,
0.12660211324691772,
0.12588545680046082,
0.12444981932640076,
0.12354326248168945,
0.1234118640422821,
0.12338574230670929,
0.12235678732395172,
0.12207132577896118,
0.12183784693479538,
0.12041535973548889,
0.12022528052330017,
0.11972358822822571,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,645 | test | Cc1c(C(=O)O)c(S(=O)(=O)NCc2cscc2)c(C)o1 | [M-H]- | null | null | 314.01624 | 20 | null | null | 47 | 229 | 0.078813 | C1=CC=C2C(=C1)C(=O)N(C2=O)CCCCOS(=O)(=S)O | 0.12642 | [
"C1=CC=C2C(=C1)C(=O)N(C2=O)CCCCOS(=O)(=S)O",
"CS(=O)(=O)CCC(C(=O)O)N1C(=O)C2=CC=CC=C2S1",
"CC1(C(=C(SC2=C1SC(=O)N2)C(=O)OC)C(=O)OC)C",
"C1CS(=O)(=O)C2=C1C=CC(=C2)NC(=O)CSCC(=O)O",
"CS(=O)(=O)OCCCN1C2=C(C=C(C=C2)C=O)SC1=O",
"CC(CSC)N1C(=O)C2=C(S1(=O)=O)C=C(C=C2)C(=O)O",
"CS(=O)(=O)C1=CC=C(C=C1)C(=O)N2CSC... | [
0.1264202743768692,
0.12160350382328033,
0.10916199535131454,
0.10820322483778,
0.10672241449356079,
0.10617239773273468,
0.10381650924682617,
0.1018766239285469,
0.10122144967317581,
0.10023625195026398,
0.09898553043603897,
0.09820138663053513,
0.09755191206932068,
0.09563987702131271,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,646 | test | Cc1c(C(=O)O)c(S(=O)(=O)NCc2cscc2)c(C)o1 | [M-H]- | null | null | 314.01624 | 20 | null | null | 47 | 229 | 0.081727 | C1=CC=C2C(=C1)C(=O)N(C2=O)CCCCOS(=O)(=S)O | 0.126987 | [
"C1=CC=C2C(=C1)C(=O)N(C2=O)CCCCOS(=O)(=S)O",
"CS(=O)(=O)CCC(C(=O)O)N1C(=O)C2=CC=CC=C2S1",
"CC(CSC)N1C(=O)C2=C(S1(=O)=O)C=C(C=C2)C(=O)O",
"CC1(C(=C(SC2=C1SC(=O)N2)C(=O)OC)C(=O)OC)C",
"C1CS(=O)(=O)C2=C1C=CC(=C2)NC(=O)CSCC(=O)O",
"CS(=O)(=O)OCCCN1C2=C(C=C(C=C2)C=O)SC1=O",
"CCOC(=O)C1C(=O)C2=C(S1)SC(=C2N)C(... | [
0.1269870102405548,
0.1232936903834343,
0.11293485015630722,
0.11104732751846313,
0.10985627770423889,
0.10915009677410126,
0.10742999613285065,
0.10513359308242798,
0.10185012221336365,
0.10148859769105911,
0.09997839480638504,
0.09820624440908432,
0.09818011522293091,
0.09732816368341446... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
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