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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
505,047 | test | Cn1cc(-c2cc(C(=O)O)c(F)cc2)cn1 | [M+H]+ | null | null | 221.07208 | 45 | null | null | 41 | 1,519 | 0.110604 | C1CC2(C3=C1C=C(C=C3)F)C(=O)N=C(O2)N | 0.128298 | [
"C1CC2(C3=C1C=C(C=C3)F)C(=O)N=C(O2)N",
"C1CN(C(=O)C12C3=CC=CC=C3C(=O)N2)F",
"C1CC2(C3=C1C=C(C=C3)F)C(=O)NC(=O)N2",
"C1C2=C(CO1)NN(C2=O)C3=CC=CC=C3F",
"C1CC2(C3=C1C(=CC=C3)F)C(=O)N=C(O2)N",
"C1C2=C(CO1)NN(C2=O)C3=CC=C(C=C3)F",
"C1CC2(C3=C1C=CC(=C3)F)C(=O)NC(=O)N2",
"C1=COC(=C1)C(=O)NNC2=CC=C(C=C2)F",
... | [
0.12829798460006714,
0.12751658260822296,
0.12382025271654129,
0.121377132833004,
0.12113161385059357,
0.1180306151509285,
0.11788695305585861,
0.11766709387302399,
0.11749106645584106,
0.11737511307001114,
0.11705267429351807,
0.11634314060211182,
0.116279236972332,
0.11571811139583588,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,048 | test | Cc1c(C(=O)O)cnn1-c1ccccc1F | [M+H]+ | null | null | 221.07208 | 20 | null | null | 847 | 1,519 | 0.144002 | C1C(=O)NC2=C3N1C=CC3=CC(=C2F)CO | 0.194659 | [
"C1C(=O)NC2=C3N1C=CC3=CC(=C2F)CO",
"C1COC2=C1C=CC(=C2C3=CC(=NO3)N)F",
"C1CC1N2C=NC3=C2C(=CC(=C3)C(=O)O)F",
"C1CC1C2=NC3=C(N2)C=C(C(=C3)C(=O)O)F",
"C1COC2=C1C(=C(C=C2)F)C3=CC(=NO3)N",
"C1COC2=C1C(=C(C=C2)C3=CC(=NO3)N)F",
"C1CC1C2=NC(=NO2)C3=CC(=C(C=C3)O)F",
"C1=CN2C(O2)(C(=C1)OC3=CC=C(C=C3)F)N",
"C1C... | [
0.194658562541008,
0.18670940399169922,
0.18467679619789124,
0.18427377939224243,
0.18322572112083435,
0.18027007579803467,
0.1791495382785797,
0.17734046280384064,
0.1766190081834793,
0.17655083537101746,
0.17645008862018585,
0.17571236193180084,
0.17544841766357422,
0.17517033219337463,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,049 | test | Cc1c(C(=O)O)cnn1-c1ccccc1F | [M+H]+ | null | null | 221.07208 | 20 | null | null | 651 | 1,519 | 0.143288 | C1C(=O)NC2=C3N1C=CC3=CC(=C2F)CO | 0.191196 | [
"C1C(=O)NC2=C3N1C=CC3=CC(=C2F)CO",
"C1CC1N2C=NC3=C2C(=CC(=C3)C(=O)O)F",
"C1COC2=C1C=CC(=C2C3=CC(=NO3)N)F",
"C1CC1C2=NC3=C(N2)C=C(C(=C3)C(=O)O)F",
"C1COC2=C1C(=C(C=C2)F)C3=CC(=NO3)N",
"C1CC1C2=NC(=NO2)C3=CC(=C(C=C3)O)F",
"C1COC2=C1C(=C(C=C2)C3=CC(=NO3)N)F",
"C1C(O1)CN2C3=C(C=CC(=C3)F)N=CC2=O",
"C1=CN... | [
0.1911957859992981,
0.18260571360588074,
0.18240374326705933,
0.1807512640953064,
0.1786523312330246,
0.17561927437782288,
0.17553982138633728,
0.1745179146528244,
0.1734199970960617,
0.17313477396965027,
0.17297185957431793,
0.17266443371772766,
0.17172163724899292,
0.1711929440498352,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,050 | test | Cc1c(C(=O)O)cnn1-c1ccccc1F | [M+H]+ | null | null | 221.07208 | 60 | null | null | 224 | 1,519 | 0.136393 | C1=COC(=C1)C(=O)NNC2=CC=C(C=C2)F | 0.160115 | [
"C1=COC(=C1)C(=O)NNC2=CC=C(C=C2)F",
"C1COC2=C1C(=C(C=C2)F)C3=CC(=NO3)N",
"C1COC2=C1C=CC(=C2C3=CC(=NO3)N)F",
"C1COC2=C1C(=C(C=C2)C3=CC(=NO3)N)F",
"C1C2=C(CO1)NN(C2=O)C3=CC(=CC=C3)F",
"C1C2=C(CO1)NN(C2=O)C3=CC=CC=C3F",
"C1CC1C2=NC(=NO2)C3=CC(=C(C=C3)O)F",
"C1C2=C(CO1)NN(C2=O)C3=CC=C(C=C3)F",
"C1CN(C(=... | [
0.16011475026607513,
0.15986427664756775,
0.15911567211151123,
0.15873181819915771,
0.15755274891853333,
0.15449360013008118,
0.15205037593841553,
0.15184372663497925,
0.1517629325389862,
0.15101927518844604,
0.15054315328598022,
0.14976707100868225,
0.14873330295085907,
0.1487284302711486... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,051 | test | Cc1c(C(=O)O)cnn1-c1ccccc1F | [M+H]+ | null | null | 221.07208 | 20 | null | null | 46 | 1,519 | 0.10197 | C1CC1N2C=NC3=C2C(=CC(=C3)C(=O)O)F | 0.114954 | [
"C1CC1N2C=NC3=C2C(=CC(=C3)C(=O)O)F",
"C1=CC=C(C(=C1)C(=O)CF)N2C=CC(=O)N2",
"CN1C(=O)CC2=C1C(=CC(=C2)CN=C=O)F",
"C1CC1N2C(=O)C3=C(C=CC(=C3)F)NC2=O",
"C1C(CN(C1=O)C2=CC=C(C=C2)F)N=C=O",
"C1=CC=C(C(=C1)N2C(=O)C=C(N2)CC=O)F",
"C1=CC=C(C=C1)N2C(=CC=N2)C(C(=O)O)F",
"C1=CC=C(C(=C1)C(C(=O)O)N2C=CC=N2)F",
"C... | [
0.11495357751846313,
0.11109702289104462,
0.11097117513418198,
0.11078242212533951,
0.11004766821861267,
0.10969896614551544,
0.10963788628578186,
0.10922098159790039,
0.10875847935676575,
0.10826636850833893,
0.10779276490211487,
0.10741816461086273,
0.10720978677272797,
0.106529727578163... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,052 | test | Cc1c(C(=O)O)cnn1-c1ccccc1F | [M+H]+ | null | null | 221.07208 | 45 | null | null | 211 | 1,519 | 0.121219 | C1COC2=C1C=CC(=C2C3=CC(=NO3)N)F | 0.152743 | [
"C1COC2=C1C=CC(=C2C3=CC(=NO3)N)F",
"C1COC2=C1C(=C(C=C2)F)C3=CC(=NO3)N",
"C1CN(C(=O)C12C3=CC=CC=C3C(=O)N2)F",
"C1CC2(C3=C1C=C(C=C3)F)C(=O)N=C(O2)N",
"C1COC2=C1C(=C(C=C2)C3=CC(=NO3)N)F",
"C1C2=C(CO1)NN(C2=O)C3=CC(=CC=C3)F",
"C1C2=C(CO1)NN(C2=O)C3=CC=CC=C3F",
"C1C2=C(CO1)NN(C2=O)C3=CC=C(C=C3)F",
"C1CC2... | [
0.15274348855018616,
0.1520618349313736,
0.15030537545681,
0.14935889840126038,
0.1488235592842102,
0.14759913086891174,
0.1464342474937439,
0.14503076672554016,
0.14435550570487976,
0.1440388560295105,
0.14314508438110352,
0.14190572500228882,
0.14107513427734375,
0.14074037969112396,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,053 | test | Cc1c(C(=O)O)cnn1-c1ccccc1F | [M+H]+ | null | null | 221.07208 | 60 | null | null | 220 | 1,519 | 0.136575 | C1=COC(=C1)C(=O)NNC2=CC=C(C=C2)F | 0.160095 | [
"C1=COC(=C1)C(=O)NNC2=CC=C(C=C2)F",
"C1COC2=C1C(=C(C=C2)F)C3=CC(=NO3)N",
"C1COC2=C1C=CC(=C2C3=CC(=NO3)N)F",
"C1COC2=C1C(=C(C=C2)C3=CC(=NO3)N)F",
"C1C2=C(CO1)NN(C2=O)C3=CC(=CC=C3)F",
"C1C2=C(CO1)NN(C2=O)C3=CC=CC=C3F",
"C1CC1C2=NC(=NO2)C3=CC(=C(C=C3)O)F",
"C1C2=C(CO1)NN(C2=O)C3=CC=C(C=C3)F",
"C1CN(C(=... | [
0.16009509563446045,
0.15990085899829865,
0.15917514264583588,
0.15876132249832153,
0.157583549618721,
0.15453200042247772,
0.15214215219020844,
0.15187644958496094,
0.15187153220176697,
0.15114104747772217,
0.15060028433799744,
0.14980579912662506,
0.14874911308288574,
0.14874807000160217... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,054 | test | Cc1c(C(=O)O)cnn1-c1ccccc1F | [M+H]+ | null | null | 221.07208 | 20 | null | null | 44 | 1,519 | 0.101855 | C1CC1N2C=NC3=C2C(=CC(=C3)C(=O)O)F | 0.114535 | [
"C1CC1N2C=NC3=C2C(=CC(=C3)C(=O)O)F",
"C1=CC=C(C(=C1)C(=O)CF)N2C=CC(=O)N2",
"CN1C(=O)CC2=C1C(=CC(=C2)CN=C=O)F",
"C1CC1N2C(=O)C3=C(C=CC(=C3)F)NC2=O",
"C1C(CN(C1=O)C2=CC=C(C=C2)F)N=C=O",
"C1=CC=C(C(=C1)N2C(=O)C=C(N2)CC=O)F",
"C1=CC=C(C=C1)N2C(=CC=N2)C(C(=O)O)F",
"C1=CC=C(C(=C1)C(C(=O)O)N2C=CC=N2)F",
"C... | [
0.11453472822904587,
0.11075074970722198,
0.11063598096370697,
0.11054448038339615,
0.10973070561885834,
0.10944227874279022,
0.10925332456827164,
0.10887623578310013,
0.10842551290988922,
0.10783876478672028,
0.10752682387828827,
0.10709066689014435,
0.10693741589784622,
0.106162913143634... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,055 | test | Cc1c(C(=O)O)cnn1-c1ccccc1F | [M+H]+ | null | null | 221.07208 | 45 | null | null | 211 | 1,519 | 0.121191 | C1COC2=C1C=CC(=C2C3=CC(=NO3)N)F | 0.152733 | [
"C1COC2=C1C=CC(=C2C3=CC(=NO3)N)F",
"C1COC2=C1C(=C(C=C2)F)C3=CC(=NO3)N",
"C1CN(C(=O)C12C3=CC=CC=C3C(=O)N2)F",
"C1CC2(C3=C1C=C(C=C3)F)C(=O)N=C(O2)N",
"C1COC2=C1C(=C(C=C2)C3=CC(=NO3)N)F",
"C1C2=C(CO1)NN(C2=O)C3=CC(=CC=C3)F",
"C1C2=C(CO1)NN(C2=O)C3=CC=CC=C3F",
"C1C2=C(CO1)NN(C2=O)C3=CC=C(C=C3)F",
"C1CC2... | [
0.15273258090019226,
0.15205273032188416,
0.15029533207416534,
0.149338960647583,
0.148811936378479,
0.14758795499801636,
0.14641590416431427,
0.14501556754112244,
0.14433583617210388,
0.14403356611728668,
0.14314307272434235,
0.14189080893993378,
0.14106598496437073,
0.14073072373867035,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,056 | test | Cc1cn(-c2ccc(F)cc2)nc1C(=O)O | [M+H-H2O]+ | null | null | 203.06152 | 20 | null | null | 559 | 1,519 | 0.103639 | C1CC(=O)C(=C1O)N=NC2=CC=C(C=C2)F | 0.134258 | [
"C1CC(=O)C(=C1O)N=NC2=CC=C(C=C2)F",
"C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F",
"CN1C=C(C(=O)C2=C1C=CC(=C2)F)C(=O)N",
"C1=CC=C(C=C1)CN2C(=O)C(=CNC2=O)F",
"CN1C(=O)C(=C(N1)C2=CC=CC=C2F)C=O",
"CN1C(=O)C=NC2=C1C(=C(C=C2)F)CC=O",
"CC1=C2C=CC=C(C2=NC(=N1)CC(=O)O)F",
"CN1C(=O)C(=C(N1)C2=CC=C(C=C2)F)C=O",
"C#CCN1C(=... | [
0.1342582404613495,
0.13371281325817108,
0.13311368227005005,
0.1327202022075653,
0.13265909254550934,
0.13244229555130005,
0.13208012282848358,
0.13109242916107178,
0.12872909009456635,
0.12858791649341583,
0.12851205468177795,
0.12790954113006592,
0.1275176703929901,
0.1273261308670044,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,057 | test | Cc1cn(-c2ccc(F)cc2)nc1C(=O)O | [M+H-H2O]+ | null | null | 203.06152 | 20 | null | null | 151 | 1,519 | 0.110564 | CN1C=C(C(=O)C2=C1C=CC(=C2)F)C(=O)N | 0.131018 | [
"CN1C=C(C(=O)C2=C1C=CC(=C2)F)C(=O)N",
"C1CC(=O)C(=C1O)N=NC2=CC=C(C=C2)F",
"C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F",
"CN1C(=O)C(=C(N1)C2=CC=CC=C2F)C=O",
"CN1C(=O)C=NC2=C1C(=C(C=C2)F)CC=O",
"CC1=C2C=CC=C(C2=NC(=N1)CC(=O)O)F",
"CC1=C(C(=NN1)C2=CC=CC=C2F)C(=O)O",
"CN1C(=O)C(=C(N1)C2=CC=C(C=C2)F)C=O",
"CC1=C(C(=... | [
0.13101789355278015,
0.1281948983669281,
0.1281011700630188,
0.12751254439353943,
0.12739287316799164,
0.12717963755130768,
0.12644125521183014,
0.1260645091533661,
0.1255684494972229,
0.12527184188365936,
0.12520477175712585,
0.12487594783306122,
0.12413601577281952,
0.12369213253259659,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,058 | test | Cc1cn(-c2ccc(F)cc2)nc1C(=O)O | [M+H-H2O]+ | null | null | 203.06152 | 60 | null | null | 832 | 1,519 | 0.093442 | C1CC(=O)C(=C1O)N=NC2=CC=C(C=C2)F | 0.135286 | [
"C1CC(=O)C(=C1O)N=NC2=CC=C(C=C2)F",
"C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F",
"C1=COC(=C1)CNC(=O)C2=CC(=NC=C2)F",
"C1CC(=O)C(=C1O)N=NC2=CC(=CC=C2)F",
"C1=CNC(=O)C(=C1)OCC2=CC(=NC=C2)F",
"C1=CC=C(C=C1)CN2C(=O)C(=CNC2=O)F",
"COC(=O)C1=CC(=NN1)C2=CC=C(C=C2)F",
"COC(=O)C1=CC(=NN1)C2=CC=CC=C2F",
"COC1=CC(=NN1C2=... | [
0.1352861374616623,
0.13492201268672943,
0.12714073061943054,
0.1269938200712204,
0.12510326504707336,
0.12476933002471924,
0.12445835769176483,
0.12410986423492432,
0.12366445362567902,
0.12342628836631775,
0.12325140833854675,
0.12303788959980011,
0.1228315681219101,
0.12270127981901169,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,059 | test | Cc1cn(-c2ccc(F)cc2)nc1C(=O)O | [M+H-H2O]+ | null | null | 203.06152 | 20 | null | null | 36 | 1,519 | 0.094537 | CNC(=O)C(=O)C1=CNC2=C1C=CC(=C2)F | 0.115073 | [
"CNC(=O)C(=O)C1=CNC2=C1C=CC(=C2)F",
"CN1C=C(C(=O)C2=C1C=CC(=C2)F)C(=O)N",
"CN1C(=O)C(=C(N1)C2=CC=CC=C2F)C=O",
"CN1C(=O)C(=C(N1)C2=CC=C(C=C2)F)C=O",
"CC1=C(C(=NN1)C2=CC=C(C=C2)F)C(=O)O",
"CN1C(=O)CC2=C1C(=CC(=C2)CN=C=O)F",
"CCC1=NC2=C(C=C(C(=C2)F)C=O)NC1=O",
"CN1C(=O)C=NC2=C1C(=C(C=C2)F)CC=O",
"CC1=C... | [
0.1150730699300766,
0.11005901545286179,
0.1067945808172226,
0.10593573749065399,
0.10411636531352997,
0.10395411401987076,
0.10380847007036209,
0.10372725129127502,
0.10362114012241364,
0.10351547598838806,
0.10290485620498657,
0.10141613334417343,
0.10098961740732193,
0.10057178139686584... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,060 | test | Cc1cn(-c2ccc(F)cc2)nc1C(=O)O | [M+H-H2O]+ | null | null | 203.06152 | 45 | null | null | 106 | 1,519 | 0.095984 | C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F | 0.118366 | [
"C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F",
"C1CC(=O)C(=C1O)N=NC2=CC=C(C=C2)F",
"CN1C=C(C(=O)C2=C1C=CC(=C2)F)C(=O)N",
"CNC(=O)C(=O)C1=CNC2=C1C=CC(=C2)F",
"CN1C(=O)C(=C(N1)C2=CC=CC=C2F)C=O",
"CN1C=C(C(=O)C2=C1C=C(C=C2)F)C(=O)N",
"CN1C(=O)C(=C(N1)C2=CC=C(C=C2)F)C=O",
"CN1C(=O)C=NC2=C1C(=C(C=C2)F)CC=O",
"CC1=C(C... | [
0.1183655858039856,
0.11759734898805618,
0.11485058069229126,
0.11260490864515305,
0.11129948496818542,
0.11013461649417877,
0.11003150790929794,
0.10920776426792145,
0.10900768637657166,
0.10898789763450623,
0.10771726071834564,
0.10644598305225372,
0.10606749355792999,
0.1060603559017181... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,061 | test | Cc1cn(-c2ccc(F)cc2)nc1C(=O)O | [M+H]+ | null | null | 221.07208 | 20 | null | null | 44 | 1,519 | 0.131087 | C1CC(=O)C(=C1O)N=NC2=CC=C(C=C2)F | 0.1427 | [
"C1CC(=O)C(=C1O)N=NC2=CC=C(C=C2)F",
"C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F",
"C1=CC(=CC(=C1)F)N2C(=O)C=C(N2)CC=O",
"CC1=C2C=CC=C(C2=NC(=N1)CC(=O)O)F",
"COC1=CC(=NN1C2=CC=CC=C2F)C=O",
"CN1C(=O)CC2=C1C(=CC(=C2)CN=C=O)F",
"C1=CC(=CC=C1N2C(=O)C=C(N2)CC=O)F",
"C1CN(C(=O)OC1)C2=CC(=C(C=C2)F)C#N",
"C1C(C2=C(O1)C=... | [
0.14270007610321045,
0.14165553450584412,
0.13958153128623962,
0.1394478976726532,
0.1379651129245758,
0.13774599134922028,
0.13759112358093262,
0.1375197172164917,
0.13653559982776642,
0.13647058606147766,
0.13637468218803406,
0.13635428249835968,
0.13632020354270935,
0.13574141263961792,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,062 | test | Cc1cn(-c2ccc(F)cc2)nc1C(=O)O | [M+H]+ | null | null | 221.07208 | 20 | null | null | 1 | 1,519 | 0.141177 | Cc1cn(-c2ccc(F)cc2)nc1C(=O)O | 0.141177 | [
"Cc1cn(-c2ccc(F)cc2)nc1C(=O)O",
"CO.C1=CC(=C(C2=C1NC(=C2)C=O)C#N)F",
"CN1C(=O)CC2=C1C(=CC(=C2)CN=C=O)F",
"C1CC1N2C=NC3=C2C(=CC(=C3)C(=O)O)F",
"C1CNC(=O)C2=C1C3=CC(=C(C=C3N2)F)O",
"CN1C(=C2C=CC=CC2=C(N1)C(=O)C=O)F",
"C1CC1C2=NC3=C(N2)C=C(C(=C3)C(=O)O)F",
"C1C(=O)NC2=C3N1C=CC3=CC(=C2F)CO",
"C1CC1C2=C(... | [
0.14117681980133057,
0.13333353400230408,
0.13253195583820343,
0.13108882308006287,
0.12772448360919952,
0.12626084685325623,
0.12477031350135803,
0.12417210638523102,
0.12143875658512115,
0.12107042968273163,
0.12070601433515549,
0.1204889565706253,
0.11982332170009613,
0.1192896142601966... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,063 | test | Cc1cn(-c2ccc(F)cc2)nc1C(=O)O | [M+H]+ | null | null | 221.07208 | 60 | null | null | 101 | 1,519 | 0.099084 | C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F | 0.126692 | [
"C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F",
"C1CC(=O)C(=C1O)N=NC2=CC=C(C=C2)F",
"C1CN(OC1)C(=O)C2=CC(=C(C=C2)F)C#N",
"C1CN(C(=O)OC1)C2=CC(=C(C=C2)F)C#N",
"C1C(CO1)(C#N)C(=O)NC2=CC=CC=C2F",
"C1C(C2=C(O1)C=CC(=C2)F)NC(=O)CC#N",
"C1CC(=O)C(=C1O)N=NC2=CC(=CC=C2)F",
"C1COC(=O)N1CC2=CC(=C(C=C2)F)C#N",
"C#CCN1C(=O)C... | [
0.12669157981872559,
0.1264362335205078,
0.11718747764825821,
0.11704178154468536,
0.11682883650064468,
0.11605200916528702,
0.11313249170780182,
0.1123015284538269,
0.11216524988412857,
0.11103098839521408,
0.11095193773508072,
0.11072684824466705,
0.11019303649663925,
0.10997950285673141... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,064 | test | Cc1cn(-c2ccc(F)cc2)nc1C(=O)O | [M+H]+ | null | null | 221.07208 | 20 | null | null | 1 | 1,519 | 0.105927 | Cc1cn(-c2ccc(F)cc2)nc1C(=O)O | 0.105927 | [
"Cc1cn(-c2ccc(F)cc2)nc1C(=O)O",
"CN1C(=O)CC2=C1C(=CC(=C2)CN=C=O)F",
"C1=CC(=CC(=C1)F)N2C(=O)C=C(N2)CC=O",
"CO.C1=CC(=C(C2=C1NC(=C2)C=O)C#N)F",
"C1=CC=C(C(=C1)N2C(=O)C=C(N2)CC=O)F",
"C1C(CN(C1=O)C2=CC=C(C=C2)F)N=C=O",
"CC1C2=C(C(=CC(=C2)CN=C=O)F)NC1=O",
"CN1C(=C2C=CC=CC2=C(N1)C(=O)C=O)F",
"C1C(CN(C1=... | [
0.10592706501483917,
0.09889189898967743,
0.09263776242733002,
0.09222254902124405,
0.09165053069591522,
0.09039229899644852,
0.09033842384815216,
0.0900307148694992,
0.0889674723148346,
0.08893871307373047,
0.08815153688192368,
0.08811891824007034,
0.0878586620092392,
0.08756573498249054,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,065 | test | Cc1cn(-c2ccc(F)cc2)nc1C(=O)O | [M+H]+ | null | null | 221.07208 | 45 | null | null | 1 | 1,519 | 0.121214 | Cc1cn(-c2ccc(F)cc2)nc1C(=O)O | 0.121214 | [
"Cc1cn(-c2ccc(F)cc2)nc1C(=O)O",
"CN1C(=O)CC2=C1C(=CC(=C2)CN=C=O)F",
"CO.C1=CC(=C(C2=C1NC(=C2)C=O)C#N)F",
"C1CC(=O)C(=C1O)N=NC2=CC=C(C=C2)F",
"C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F",
"C1CNC(=O)C2=C1C3=CC(=C(C=C3N2)F)O",
"CN1C=C(C(=O)C2=C1C=CC(=C2)F)C(=O)N",
"CN1C(=C2C=CC=CC2=C(N1)C(=O)C=O)F",
"C1CC1N2C=NC3=... | [
0.12121401727199554,
0.10684173554182053,
0.10526219010353088,
0.10517998039722443,
0.10516152530908585,
0.10506218671798706,
0.10467453300952911,
0.10389864444732666,
0.10199339687824249,
0.10136726498603821,
0.10113229602575302,
0.09894135594367981,
0.09875686466693878,
0.097655817866325... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,066 | test | Cc1cn(-c2ccc(F)cc2)nc1C(=O)O | [M+H]+ | null | null | 221.07208 | 60 | null | null | 98 | 1,519 | 0.09919 | C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F | 0.126617 | [
"C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F",
"C1CC(=O)C(=C1O)N=NC2=CC=C(C=C2)F",
"C1CN(OC1)C(=O)C2=CC(=C(C=C2)F)C#N",
"C1CN(C(=O)OC1)C2=CC(=C(C=C2)F)C#N",
"C1C(CO1)(C#N)C(=O)NC2=CC=CC=C2F",
"C1C(C2=C(O1)C=CC(=C2)F)NC(=O)CC#N",
"C1CC(=O)C(=C1O)N=NC2=CC(=CC=C2)F",
"C#CCN1C(=O)COC2=C1C=C(C(=C2)F)N",
"C1COC(=O)N1C... | [
0.12661698460578918,
0.12629269063472748,
0.1169041246175766,
0.11689362674951553,
0.1164894849061966,
0.11593514680862427,
0.1129087284207344,
0.11228898167610168,
0.11217524856328964,
0.11082863062620163,
0.11060555279254913,
0.11050287634134293,
0.11035566031932831,
0.10984480381011963,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,067 | test | Cc1cn(-c2ccc(F)cc2)nc1C(=O)O | [M+H]+ | null | null | 221.07208 | 20 | null | null | 1 | 1,519 | 0.101723 | Cc1cn(-c2ccc(F)cc2)nc1C(=O)O | 0.101723 | [
"Cc1cn(-c2ccc(F)cc2)nc1C(=O)O",
"CN1C(=O)CC2=C1C(=CC(=C2)CN=C=O)F",
"C1=CC(=CC(=C1)F)N2C(=O)C=C(N2)CC=O",
"C1=CC=C(C(=C1)N2C(=O)C=C(N2)CC=O)F",
"CO.C1=CC(=C(C2=C1NC(=C2)C=O)C#N)F",
"C1C(CN(C1=O)C2=CC=C(C=C2)F)N=C=O",
"CC1C2=C(C(=CC(=C2)CN=C=O)F)NC1=O",
"CN1C(=C2C=CC=CC2=C(N1)C(=O)C=O)F",
"C1CC1N2C(=... | [
0.10172270238399506,
0.094456747174263,
0.08941535651683807,
0.08860747516155243,
0.08789204061031342,
0.08639416098594666,
0.08610828220844269,
0.08580508083105087,
0.08506128191947937,
0.08493580669164658,
0.08444486558437347,
0.08415462076663971,
0.0840727761387825,
0.08390796184539795,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,068 | test | Cc1cn(-c2ccc(F)cc2)nc1C(=O)O | [M+H]+ | null | null | 221.07208 | 45 | null | null | 1 | 1,519 | 0.120991 | Cc1cn(-c2ccc(F)cc2)nc1C(=O)O | 0.120991 | [
"Cc1cn(-c2ccc(F)cc2)nc1C(=O)O",
"CN1C(=O)CC2=C1C(=CC(=C2)CN=C=O)F",
"C1CC(=O)C(=C1O)N=NC2=CC=C(C=C2)F",
"C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F",
"CO.C1=CC(=C(C2=C1NC(=C2)C=O)C#N)F",
"C1CNC(=O)C2=C1C3=CC(=C(C=C3N2)F)O",
"CN1C=C(C(=O)C2=C1C=CC(=C2)F)C(=O)N",
"CN1C(=C2C=CC=CC2=C(N1)C(=O)C=O)F",
"C1CC1N2C=NC3=... | [
0.12099063396453857,
0.10667464137077332,
0.10513097047805786,
0.10509058833122253,
0.10505843162536621,
0.1049073338508606,
0.10454481840133667,
0.10374415665864944,
0.10188499093055725,
0.10124748200178146,
0.10099530965089798,
0.09884262084960938,
0.09860730171203613,
0.0976264476776123... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,069 | test | O=C(O)Cc1nn(-c2ccc(F)cc2)cc1 | [M+H]+ | null | null | 221.07208 | 20 | null | null | 1,381 | 1,519 | 0.090986 | C1=COC(=C1)C(=O)NNC2=CC=C(C=C2)F | 0.147301 | [
"C1=COC(=C1)C(=O)NNC2=CC=C(C=C2)F",
"C1CC2(C3=C1C=C(C=C3)F)C(=O)N=C(O2)N",
"C1C2=C(CO1)NN(C2=O)C3=CC=CC=C3F",
"C1CC(=O)C(=C1O)N=NC2=CC=C(C=C2)F",
"C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F",
"C1CN(C(=O)C12C3=CC=CC=C3C(=O)N2)F",
"C1C2=C(CO1)NN(C2=O)C3=CC(=CC=C3)F",
"C1C2=C(CO1)NN(C2=O)C3=CC=C(C=C3)F",
"C1CC(=O)... | [
0.14730127155780792,
0.1448894590139389,
0.14419881999492645,
0.14335303008556366,
0.1429864913225174,
0.14253079891204834,
0.14185066521167755,
0.14120393991470337,
0.14112071692943573,
0.14068253338336945,
0.14063984155654907,
0.14052808284759521,
0.14026248455047607,
0.14025487005710602... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,070 | test | O=C(O)Cc1nn(-c2ccc(F)cc2)cc1 | [M+H]+ | null | null | 221.07208 | 20 | null | null | 805 | 1,519 | 0.11007 | C1CC2(C3=C1C=C(C=C3)F)C(=O)N=C(O2)N | 0.150253 | [
"C1CC2(C3=C1C=C(C=C3)F)C(=O)N=C(O2)N",
"C1CN(C(=O)C12C3=CC=CC=C3C(=O)N2)F",
"C1CC2(C3=C1C(=CC=C3)F)C(=O)N=C(O2)N",
"C1C2C1C(=O)N(C2=O)C3=C(C=CC(=C3)N)F",
"C1CC1N2C3=C(C=C(C=C3)F)C(=O)NC2=O",
"C1C(C1C(=O)O)C2=NC3=C(N2)C=C(C=C3)F",
"C1CC2(C3=C1C=C(C=C3)F)C(=O)NC(=O)N2",
"C1C2=C(CO1)NN(C2=O)C3=CC=CC=C3F"... | [
0.1502527892589569,
0.14711788296699524,
0.14672845602035522,
0.14498195052146912,
0.1444404125213623,
0.14383304119110107,
0.14357569813728333,
0.14350956678390503,
0.14306116104125977,
0.14279568195343018,
0.14207100868225098,
0.14186681807041168,
0.14175757765769958,
0.14168037474155426... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,071 | test | O=C(O)Cc1nn(-c2ccc(F)cc2)cc1 | [M+H]+ | null | null | 221.07208 | 60 | null | null | 1,164 | 1,519 | 0.084814 | C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F | 0.132221 | [
"C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F",
"C1CC(=O)C(=C1O)N=NC2=CC=C(C=C2)F",
"C1CN(C(=O)C12C3=CC=CC=C3C(=O)N2)F",
"C1CC2(C3=C1C=C(C=C3)F)C(=O)N=C(O2)N",
"C1CC(=O)C(=C1O)N=NC2=CC(=CC=C2)F",
"C1=COC(=C1)C(=O)NNC2=CC=C(C=C2)F",
"C1C2=C(CO1)NN(C2=O)C3=CC=CC=C3F",
"C1CC2(C3=C1C=C(C=C3)F)C(=O)NC(=O)N2",
"C1CC1N2... | [
0.13222146034240723,
0.13207325339317322,
0.12928730249404907,
0.12714548408985138,
0.12707491219043732,
0.12647466361522675,
0.1254318654537201,
0.12524345517158508,
0.12429676949977875,
0.1237606406211853,
0.1220790296792984,
0.1219116747379303,
0.12128846347332001,
0.11999610811471939,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,072 | test | O=C(O)Cc1nn(-c2ccc(F)cc2)cc1 | [M+H]+ | null | null | 221.07208 | 30 | null | null | 71 | 1,519 | 0.089266 | C1CC1N2C(=O)C3=C(C=C(C=C3)F)NC2=O | 0.105907 | [
"C1CC1N2C(=O)C3=C(C=C(C=C3)F)NC2=O",
"C1CC1N2C(=O)C3=C(C=CC(=C3)F)NC2=O",
"C1CC1N2C(=O)C3=C(C=CC=C3F)NC2=O",
"C1CC1N2C3=C(C=C(C=C3)F)C(=O)NC2=O",
"C1CC2(C3=C1C=C(C=C3)F)C(=O)NC(=O)N2",
"C1CN(C(=O)C12C3=CC=CC=C3C(=O)N2)F",
"C1=CN(N=C1)CC2=C(C=C(C=C2)F)C(=O)O",
"C1C2C1C(=O)N(C2=O)C3=C(C=CC(=C3)N)F",
"... | [
0.10590705275535583,
0.10462364554405212,
0.10339221358299255,
0.10200574994087219,
0.10100993514060974,
0.09980951249599457,
0.09915021061897278,
0.09909293055534363,
0.0971909910440445,
0.09715546667575836,
0.0970790907740593,
0.0969700962305069,
0.09664224088191986,
0.09642352163791656,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,073 | test | O=C(O)Cc1nn(-c2ccc(F)cc2)cc1 | [M+H]+ | null | null | 221.07208 | 20 | null | null | 47 | 1,519 | 0.092889 | C1CC1N2C(=O)C3=C(C=C(C=C3)F)NC2=O | 0.106714 | [
"C1CC1N2C(=O)C3=C(C=C(C=C3)F)NC2=O",
"C1CC1N2C(=O)C3=C(C=CC(=C3)F)NC2=O",
"C1CC1N2C(=O)C3=C(C=CC=C3F)NC2=O",
"C1CC1N2C3=C(C=C(C=C3)F)C(=O)NC2=O",
"C1C2C1C(=O)N(C2=O)C3=C(C=CC(=C3)N)F",
"C1=CN(N=C1)CC2=C(C=C(C=C2)F)C(=O)O",
"C1CC2(C3=C1C=C(C=C3)F)C(=O)NC(=O)N2",
"C1CN(C(=O)C12C3=CC=CC=C3C(=O)N2)F",
"... | [
0.10671423375606537,
0.10630366206169128,
0.10456053912639618,
0.10349244624376297,
0.10090498626232147,
0.10042103379964828,
0.10040757060050964,
0.09942246973514557,
0.09902166575193405,
0.09882640838623047,
0.09868410974740982,
0.09859539568424225,
0.09832939505577087,
0.098166078329086... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,074 | test | O=C(O)Cc1nn(-c2ccc(F)cc2)cc1 | [M+H]+ | null | null | 221.07208 | 60 | null | null | 1,108 | 1,519 | 0.083886 | C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F | 0.130461 | [
"C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F",
"C1CC(=O)C(=C1O)N=NC2=CC=C(C=C2)F",
"C1CN(C(=O)C12C3=CC=CC=C3C(=O)N2)F",
"C1CC(=O)C(=C1O)N=NC2=CC(=CC=C2)F",
"C1CC2(C3=C1C=C(C=C3)F)C(=O)N=C(O2)N",
"C1=COC(=C1)C(=O)NNC2=CC=C(C=C2)F",
"C1CC2(C3=C1C=C(C=C3)F)C(=O)NC(=O)N2",
"C1C2=C(CO1)NN(C2=O)C3=CC=CC=C3F",
"C1CC1N2... | [
0.13046127557754517,
0.13026979565620422,
0.12667667865753174,
0.12521512806415558,
0.12422914803028107,
0.12352202832698822,
0.12276002764701843,
0.12233973294496536,
0.12204363197088242,
0.12139691412448883,
0.11919180303812027,
0.11912760138511658,
0.11901924014091492,
0.117579907178878... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,075 | test | O=C(O)Cc1nn(-c2ccc(F)cc2)cc1 | [M+H]+ | null | null | 221.07208 | 30 | null | null | 68 | 1,519 | 0.086468 | C1CC1N2C(=O)C3=C(C=C(C=C3)F)NC2=O | 0.102885 | [
"C1CC1N2C(=O)C3=C(C=C(C=C3)F)NC2=O",
"C1CC1N2C(=O)C3=C(C=CC(=C3)F)NC2=O",
"C1CC1N2C(=O)C3=C(C=CC=C3F)NC2=O",
"C1CC1N2C3=C(C=C(C=C3)F)C(=O)NC2=O",
"C1CC2(C3=C1C=C(C=C3)F)C(=O)NC(=O)N2",
"C1CN(C(=O)C12C3=CC=CC=C3C(=O)N2)F",
"C1=CN(N=C1)CC2=C(C=C(C=C2)F)C(=O)O",
"C1C2C1C(=O)N(C2=O)C3=C(C=CC(=C3)N)F",
"... | [
0.10288526117801666,
0.1015157401561737,
0.10021646320819855,
0.09844113141298294,
0.09787904471158981,
0.0965934544801712,
0.09608963131904602,
0.09540107846260071,
0.09430623799562454,
0.09383837133646011,
0.09373848885297775,
0.09373080730438232,
0.09366723150014877,
0.0933941975235939,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,076 | test | O=C(O)Cc1nn(-c2ccc(F)cc2)cc1 | [M+H]+ | null | null | 221.07208 | 20 | null | null | 49 | 1,519 | 0.090571 | C1CC1N2C(=O)C3=C(C=C(C=C3)F)NC2=O | 0.104876 | [
"C1CC1N2C(=O)C3=C(C=C(C=C3)F)NC2=O",
"C1CC1N2C(=O)C3=C(C=CC(=C3)F)NC2=O",
"C1CC1N2C(=O)C3=C(C=CC=C3F)NC2=O",
"C1CC1N2C3=C(C=C(C=C3)F)C(=O)NC2=O",
"C1CC2(C3=C1C=C(C=C3)F)C(=O)NC(=O)N2",
"C1C2C1C(=O)N(C2=O)C3=C(C=CC(=C3)N)F",
"C1=CN(N=C1)CC2=C(C=C(C=C2)F)C(=O)O",
"C1CN(C(=O)C12C3=CC=CC=C3C(=O)N2)F",
"... | [
0.10487623512744904,
0.1042339876294136,
0.10251741856336594,
0.10131411254405975,
0.09879106283187866,
0.09872736036777496,
0.0985221117734909,
0.09787949174642563,
0.09688954055309296,
0.09663313627243042,
0.09658830612897873,
0.09646550565958023,
0.0964200422167778,
0.09595581889152527,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,077 | test | Cn1cncc1-c1c(C(=O)O)ccc(F)c1 | [M+H]+ | null | null | 221.07208 | 20 | null | null | 7 | 1,519 | 0.173069 | C1CNC(=O)C2=C1C3=CC(=C(C=C3N2)F)O | 0.176708 | [
"C1CNC(=O)C2=C1C3=CC(=C(C=C3N2)F)O",
"CC1=C2C=CC=C(C2=NC(=N1)CC(=O)O)F",
"CN1C(=C2C=CC=CC2=C(N1)C(=O)C=O)F",
"CN1C(=O)CC2=C1C(=CC(=C2)CN=C=O)F",
"C1CC1N2C=NC3=C2C(=CC(=C3)C(=O)O)F",
"COC1=CC(=NN1C2=CC=CC=C2F)C=O",
"Cn1cncc1-c1c(C(=O)O)ccc(F)c1",
"CN1C=C(C=N1)OC2=C(C(=CC=C2)F)C=O",
"C1CC1C2=NC(=NO2)C... | [
0.1767076700925827,
0.1764392852783203,
0.17611533403396606,
0.17588336765766144,
0.17447274923324585,
0.17345452308654785,
0.173068568110466,
0.17206600308418274,
0.17203140258789062,
0.17102700471878052,
0.17095986008644104,
0.17093706130981445,
0.17091104388237,
0.17086102068424225,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,078 | test | Cn1cncc1-c1c(C(=O)O)ccc(F)c1 | [M+H]+ | null | null | 221.07208 | 20 | null | null | 5 | 1,519 | 0.172467 | CC1=C2C=CC=C(C2=NC(=N1)CC(=O)O)F | 0.173838 | [
"CC1=C2C=CC=C(C2=NC(=N1)CC(=O)O)F",
"C1CNC(=O)C2=C1C3=CC(=C(C=C3N2)F)O",
"COC1=CC(=NN1C2=CC=CC=C2F)C=O",
"CN1C(=C2C=CC=CC2=C(N1)C(=O)C=O)F",
"Cn1cncc1-c1c(C(=O)O)ccc(F)c1",
"C1CC1N2C=NC3=C2C(=CC(=C3)C(=O)O)F",
"CN1C(=O)CC2=C1C(=CC(=C2)CN=C=O)F",
"C1CC1C2=NC(=NO2)C3=CC(=C(C=C3)O)F",
"C1=CC(=CC(=C1)F)... | [
0.1738382875919342,
0.17367792129516602,
0.17262744903564453,
0.1725398302078247,
0.1724666953086853,
0.17241594195365906,
0.17208686470985413,
0.17201176285743713,
0.17057889699935913,
0.17013326287269592,
0.16991735994815826,
0.16974127292633057,
0.16959762573242188,
0.16927564144134521,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,079 | test | Cn1cncc1-c1c(C(=O)O)ccc(F)c1 | [M+H]+ | null | null | 221.07208 | 60 | null | null | 11 | 1,519 | 0.166704 | C1=COC(=C1)C(=O)NNC2=CC=C(C=C2)F | 0.171834 | [
"C1=COC(=C1)C(=O)NNC2=CC=C(C=C2)F",
"COC1=CC(=NN1C2=CC=CC=C2F)C=O",
"C1N=CC(=CN1C2=CC=CC=C2F)C(=O)O",
"C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F",
"C1CC(=O)C(=C1O)N=NC2=CC=C(C=C2)F",
"CC1=C2C=CC=C(C2=NC(=N1)CC(=O)O)F",
"C1=CC2=C(C=CC(=N2)NCC(=O)O)C=C1F",
"C1=CC=C2C(=C1)C=C(C(=O)N2)C(=O)NCF",
"C1C(=NN=C1C(=O)O)... | [
0.17183375358581543,
0.17142552137374878,
0.16958487033843994,
0.1695069670677185,
0.16908606886863708,
0.16872116923332214,
0.16842114925384521,
0.16783733665943146,
0.16776031255722046,
0.16687196493148804,
0.1667042374610901,
0.16608689725399017,
0.1659788191318512,
0.16562040150165558,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,080 | test | Cn1cncc1-c1c(C(=O)O)ccc(F)c1 | [M+H]+ | null | null | 221.07208 | 20 | null | null | 18 | 1,519 | 0.093545 | CN1C(=O)CC2=C1C(=CC(=C2)CN=C=O)F | 0.102661 | [
"CN1C(=O)CC2=C1C(=CC(=C2)CN=C=O)F",
"C1=CC(=CC(=C1)F)N2C(=O)C=C(N2)CC=O",
"C1=CC=C(C(=C1)N2C(=O)C=C(N2)CC=O)F",
"C1CC1N2C(=O)C3=C(C=CC(=C3)F)NC2=O",
"C1C(CN(C1=O)C2=CC=C(C=C2)F)N=C=O",
"COC(=O)C1=C(N=C2C(=C1)C=CC=N2)CF",
"C1C(CN(C1=O)C2=CC(=CC=C2)F)N=C=O",
"C1=CC=C(C(=C1)CC2=NC(=NO2)CC=O)F",
"CC1C2=... | [
0.10266119241714478,
0.10060529410839081,
0.10026153177022934,
0.09728039056062698,
0.09659863263368607,
0.09624768793582916,
0.09606528282165527,
0.09595522284507751,
0.09547924250364304,
0.0950712263584137,
0.09492778778076172,
0.09466486424207687,
0.09434875845909119,
0.0942308232188224... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,081 | test | Cn1cncc1-c1c(C(=O)O)ccc(F)c1 | [M+H]+ | null | null | 221.07208 | 45 | null | null | 11 | 1,519 | 0.116032 | CN1C(=O)CC2=C1C(=CC(=C2)CN=C=O)F | 0.121365 | [
"CN1C(=O)CC2=C1C(=CC(=C2)CN=C=O)F",
"C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F",
"C1CC(=O)C(=C1O)N=NC2=CC=C(C=C2)F",
"CN1C=C(C(=O)C2=C1C=CC(=C2)F)C(=O)N",
"CN1C(=C2C=CC=CC2=C(N1)C(=O)C=O)F",
"C1CNC(=O)C2=C1C3=CC(=C(C=C3N2)F)O",
"CN1C=C(C(=O)C2=C1C=C(C=C2)F)C(=O)N",
"CC1=C(C(=NN1)C2=CC=C(C=C2)F)C(=O)O",
"CNC(=O... | [
0.12136474251747131,
0.12113342434167862,
0.12053167074918747,
0.12027380615472794,
0.119979128241539,
0.11978279054164886,
0.11741828173398972,
0.11725093424320221,
0.11670567840337753,
0.11610782146453857,
0.11603234708309174,
0.11536183953285217,
0.11474059522151947,
0.11452355980873108... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,082 | test | Cn1cncc1-c1c(C(=O)O)ccc(F)c1 | [M+H]+ | null | null | 221.07208 | 60 | null | null | 11 | 1,519 | 0.165794 | C1=COC(=C1)C(=O)NNC2=CC=C(C=C2)F | 0.170988 | [
"C1=COC(=C1)C(=O)NNC2=CC=C(C=C2)F",
"COC1=CC(=NN1C2=CC=CC=C2F)C=O",
"C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F",
"C1N=CC(=CN1C2=CC=CC=C2F)C(=O)O",
"C1CC(=O)C(=C1O)N=NC2=CC=C(C=C2)F",
"CC1=C2C=CC=C(C2=NC(=N1)CC(=O)O)F",
"C1=CC2=C(C=CC(=N2)NCC(=O)O)C=C1F",
"C1C(=NN=C1C(=O)O)CC2=CC=CC=C2F",
"C1=CC=C2C(=C1)C=C(C(=... | [
0.17098799347877502,
0.17050108313560486,
0.1688452661037445,
0.1686220020055771,
0.168416827917099,
0.1676928997039795,
0.16739942133426666,
0.1669938862323761,
0.166836217045784,
0.16624251008033752,
0.1657942533493042,
0.16527259349822998,
0.16501158475875854,
0.16495946049690247,
0.1... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,083 | test | Cn1cncc1-c1c(C(=O)O)ccc(F)c1 | [M+H]+ | null | null | 221.07208 | 20 | null | null | 18 | 1,519 | 0.093412 | CN1C(=O)CC2=C1C(=CC(=C2)CN=C=O)F | 0.102473 | [
"CN1C(=O)CC2=C1C(=CC(=C2)CN=C=O)F",
"C1=CC(=CC(=C1)F)N2C(=O)C=C(N2)CC=O",
"C1=CC=C(C(=C1)N2C(=O)C=C(N2)CC=O)F",
"C1CC1N2C(=O)C3=C(C=CC(=C3)F)NC2=O",
"C1C(CN(C1=O)C2=CC=C(C=C2)F)N=C=O",
"COC(=O)C1=C(N=C2C(=C1)C=CC=N2)CF",
"C1C(CN(C1=O)C2=CC(=CC=C2)F)N=C=O",
"C1=CC=C(C(=C1)CC2=NC(=NO2)CC=O)F",
"CC1C2=... | [
0.10247291624546051,
0.10047893971204758,
0.10015064477920532,
0.0971604660153389,
0.09645922482013702,
0.09605610370635986,
0.09593179821968079,
0.09582304209470749,
0.09530676901340485,
0.09491591155529022,
0.09476591646671295,
0.09453004598617554,
0.09418658912181854,
0.0940774232149124... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,084 | test | Cc1nn(-c2ccc(F)cc2)cc1C(=O)O | [M+H]+ | null | null | 221.07208 | 20 | null | null | 2 | 1,519 | 0.156025 | C1CC2(C3=C1C=C(C=C3)F)C(=O)N=C(O2)N | 0.158367 | [
"C1CC2(C3=C1C=C(C=C3)F)C(=O)N=C(O2)N",
"Cc1nn(-c2ccc(F)cc2)cc1C(=O)O",
"C1CC2(C3=C1C(=CC=C3)F)C(=O)N=C(O2)N",
"C1COC2=C1C=CC(=C2C3=CC(=NO3)N)F",
"C1CNC(=O)C2=C1C3=CC(=C(C=C3N2)F)O",
"C1CC1C2=NC3=C(N2)C=C(C(=C3)C(=O)O)F",
"C1COC2=C1C(=C(C=C2)F)C3=CC(=NO3)N",
"C1C(=O)NC2=C3N1C=CC3=CC(=C2F)CO",
"C1=CC=... | [
0.15836665034294128,
0.15602506697177887,
0.1558537483215332,
0.15324334800243378,
0.15298335254192352,
0.15195660293102264,
0.15027660131454468,
0.15009090304374695,
0.14982682466506958,
0.14972372353076935,
0.1494416892528534,
0.1487886905670166,
0.14874500036239624,
0.14845895767211914,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,085 | test | Cc1nn(-c2ccc(F)cc2)cc1C(=O)O | [M+H]+ | null | null | 221.07208 | 20 | null | null | 1 | 1,519 | 0.190364 | Cc1nn(-c2ccc(F)cc2)cc1C(=O)O | 0.190364 | [
"Cc1nn(-c2ccc(F)cc2)cc1C(=O)O",
"C1C(=O)NC2=C3N1C=CC3=CC(=C2F)CO",
"C1CC1C2=NC3=C(N2)C=C(C(=C3)C(=O)O)F",
"C1CC1N2C=NC3=C2C(=CC(=C3)C(=O)O)F",
"C1CNC(=O)C2=C1C3=CC(=C(C=C3N2)F)O",
"C1CC1C2=NC3=C(N2)C=C(C=C3F)C(=O)O",
"C1CC1(C2=NC3=C(N2)C=CC=C3F)C(=O)O",
"C1C(C1C(=O)O)C2=NC3=C(N2)C=C(C=C3)F",
"C1C(C1... | [
0.19036386907100677,
0.18134301900863647,
0.1741294264793396,
0.17151667177677155,
0.17016194760799408,
0.1677999198436737,
0.16669362783432007,
0.16565953195095062,
0.1653139442205429,
0.16407476365566254,
0.1631733626127243,
0.16191768646240234,
0.1619102656841278,
0.1597529500722885,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,086 | test | Cc1nn(-c2ccc(F)cc2)cc1C(=O)O | [M+H]+ | null | null | 221.07208 | 60 | null | null | 270 | 1,519 | 0.124121 | C1CC2(C3=C1C=C(C=C3)F)C(=O)N=C(O2)N | 0.148876 | [
"C1CC2(C3=C1C=C(C=C3)F)C(=O)N=C(O2)N",
"C1=COC(=C1)C(=O)NNC2=CC=C(C=C2)F",
"C1C2=C(CO1)NN(C2=O)C3=CC=CC=C3F",
"C1CC2(C3=C1C(=CC=C3)F)C(=O)N=C(O2)N",
"C1CN(C(=O)C12C3=CC=CC=C3C(=O)N2)F",
"C1COC2=C1C=CC(=C2C3=CC(=NO3)N)F",
"C1COC2=C1C(=C(C=C2)F)C3=CC(=NO3)N",
"C1=CC=C2C(=C1)C=C(C(=O)N2)C(=O)NCF",
"C1C... | [
0.14887577295303345,
0.1473362147808075,
0.14575253427028656,
0.14254748821258545,
0.14252129197120667,
0.14201556146144867,
0.14154478907585144,
0.14127938449382782,
0.14126771688461304,
0.14115536212921143,
0.14071770012378693,
0.14070960879325867,
0.1406257450580597,
0.14054666459560394... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,087 | test | Cc1nn(-c2ccc(F)cc2)cc1C(=O)O | [M+H]+ | null | null | 221.07208 | 20 | null | null | 1 | 1,519 | 0.12874 | Cc1nn(-c2ccc(F)cc2)cc1C(=O)O | 0.12874 | [
"Cc1nn(-c2ccc(F)cc2)cc1C(=O)O",
"CN1C(=O)CC2=C1C(=CC(=C2)CN=C=O)F",
"C1CC1N2C=NC3=C2C(=CC(=C3)C(=O)O)F",
"C1C(CN(C1=O)C2=CC=C(C=C2)F)N=C=O",
"CN1C(=C2C=CC=CC2=C(N1)C(=O)C=O)F",
"CO.C1=CC(=C(C2=C1NC(=C2)C=O)C#N)F",
"CC1C2=C(C(=CC(=C2)CN=C=O)F)NC1=O",
"C1C(CN(C1=O)C2=CC(=CC=C2)F)N=C=O",
"C1=CC=C(C=C1)... | [
0.12873952090740204,
0.10459341108798981,
0.10156387835741043,
0.09860463440418243,
0.0977800264954567,
0.09758329391479492,
0.0955951064825058,
0.09511600434780121,
0.09368221461772919,
0.09312521666288376,
0.09312428534030914,
0.09294584393501282,
0.09288104623556137,
0.09283842891454697... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,088 | test | Cc1nn(-c2ccc(F)cc2)cc1C(=O)O | [M+H]+ | null | null | 221.07208 | 45 | null | null | 6 | 1,519 | 0.123411 | C1CC2(C3=C1C=C(C=C3)F)C(=O)N=C(O2)N | 0.13372 | [
"C1CC2(C3=C1C=C(C=C3)F)C(=O)N=C(O2)N",
"C1CN(C(=O)C12C3=CC=CC=C3C(=O)N2)F",
"C1CC2(C3=C1C(=CC=C3)F)C(=O)N=C(O2)N",
"C1CC2(C3=C1C=C(C=C3)F)C(=O)NC(=O)N2",
"C1C2=C(CO1)NN(C2=O)C3=CC=CC=C3F",
"Cc1nn(-c2ccc(F)cc2)cc1C(=O)O",
"C1C2C1C(=O)N(C2=O)C3=C(C=CC=C3F)N",
"C1CNC(=O)C2=C1C3=CC(=C(C=C3N2)F)O",
"C1C(... | [
0.13372009992599487,
0.12837570905685425,
0.12699997425079346,
0.1254444271326065,
0.12472101300954819,
0.1234106570482254,
0.1211388111114502,
0.12097354978322983,
0.12077490985393524,
0.12070462107658386,
0.12035688012838364,
0.12020516395568848,
0.11918466538190842,
0.11910824477672577,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,089 | test | Cc1nn(-c2ccc(F)cc2)cc1C(=O)O | [M+H]+ | null | null | 221.07208 | 60 | null | null | 297 | 1,519 | 0.12169 | C1CC2(C3=C1C=C(C=C3)F)C(=O)N=C(O2)N | 0.147189 | [
"C1CC2(C3=C1C=C(C=C3)F)C(=O)N=C(O2)N",
"C1=COC(=C1)C(=O)NNC2=CC=C(C=C2)F",
"C1C2=C(CO1)NN(C2=O)C3=CC=CC=C3F",
"C1CN(C(=O)C12C3=CC=CC=C3C(=O)N2)F",
"C1CC2(C3=C1C(=CC=C3)F)C(=O)N=C(O2)N",
"C1COC2=C1C=CC(=C2C3=CC(=NO3)N)F",
"C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F",
"C1C(=NN=C1C(=O)O)CC2=CC=CC=C2F",
"C1COC2=C1C... | [
0.14718948304653168,
0.14580127596855164,
0.14409179985523224,
0.14144206047058105,
0.14066368341445923,
0.13998456299304962,
0.13976627588272095,
0.139705091714859,
0.1395890712738037,
0.1391780525445938,
0.13908658921718597,
0.13898339867591858,
0.13880236446857452,
0.13876113295555115,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,090 | test | Cc1nn(-c2ccc(F)cc2)cc1C(=O)O | [M+H]+ | null | null | 221.07208 | 20 | null | null | 1 | 1,519 | 0.126176 | Cc1nn(-c2ccc(F)cc2)cc1C(=O)O | 0.126176 | [
"Cc1nn(-c2ccc(F)cc2)cc1C(=O)O",
"CN1C(=O)CC2=C1C(=CC(=C2)CN=C=O)F",
"C1CC1N2C=NC3=C2C(=CC(=C3)C(=O)O)F",
"C1C(CN(C1=O)C2=CC=C(C=C2)F)N=C=O",
"CN1C(=C2C=CC=CC2=C(N1)C(=O)C=O)F",
"CO.C1=CC(=C(C2=C1NC(=C2)C=O)C#N)F",
"CC1C2=C(C(=CC(=C2)CN=C=O)F)NC1=O",
"C1C(CN(C1=O)C2=CC(=CC=C2)F)N=C=O",
"C1CC1N2C(=O)C... | [
0.12617620825767517,
0.10242433845996857,
0.09900660812854767,
0.0965893417596817,
0.0956447497010231,
0.09545257687568665,
0.09348402917385101,
0.09301971644163132,
0.0915314257144928,
0.09135650098323822,
0.09129197895526886,
0.09118897467851639,
0.09106019884347916,
0.09087982773780823,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,091 | test | Cc1nn(-c2ccc(F)cc2)cc1C(=O)O | [M+H]+ | null | null | 221.07208 | 45 | null | null | 6 | 1,519 | 0.123897 | C1CC2(C3=C1C=C(C=C3)F)C(=O)N=C(O2)N | 0.1337 | [
"C1CC2(C3=C1C=C(C=C3)F)C(=O)N=C(O2)N",
"C1CN(C(=O)C12C3=CC=CC=C3C(=O)N2)F",
"C1CC2(C3=C1C(=CC=C3)F)C(=O)N=C(O2)N",
"C1CC2(C3=C1C=C(C=C3)F)C(=O)NC(=O)N2",
"C1C2=C(CO1)NN(C2=O)C3=CC=CC=C3F",
"Cc1nn(-c2ccc(F)cc2)cc1C(=O)O",
"C1C2C1C(=O)N(C2=O)C3=C(C=CC=C3F)N",
"C1CC2(C3=C1C=CC(=C3)F)C(=O)NC(=O)N2",
"C1... | [
0.13370048999786377,
0.1287132054567337,
0.12691500782966614,
0.1256084144115448,
0.12416460365056992,
0.1238965094089508,
0.12104667723178864,
0.12069782614707947,
0.12064205855131149,
0.12028143554925919,
0.12025190144777298,
0.11980964988470078,
0.11909911781549454,
0.1186818778514862,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,092 | test | O=C1NCCSc2c1sc1c2cc(O)cc1 | [M+H]+ | null | null | 252.01475 | 20 | null | null | 137 | 336 | 0.06412 | CSC1=C(C(=O)C2=C(C1=O)C=CC=N2)SC | 0.10655 | [
"CSC1=C(C(=O)C2=C(C1=O)C=CC=N2)SC",
"CN1C(=O)C(=C(C1=O)SC2=CC=CC=C2)S",
"C1=CC(=CC(=C1)O)CC=C2C(=O)NC(=S)S2",
"CN1C(=O)C(=CC2=CC=CC=C2O)SC1=S",
"COC1=CC=C(C=C1)C=C2C(=S)NC(=O)S2",
"C1=CC=C(C=C1)C(=O)CN2C(=CSC2=S)O",
"C1=CC=C(C=C1)C(=O)CC2C(=O)NC(=S)S2",
"C1=CC(=CC=C1C=C2C(=O)NC(S2)S)C=O",
"COC1=CC=C... | [
0.10655040293931961,
0.10393547266721725,
0.10367408394813538,
0.0998140200972557,
0.09974048286676407,
0.09936168789863586,
0.09897089749574661,
0.09666874259710312,
0.09544207155704498,
0.0947827473282814,
0.0935012474656105,
0.09309779107570648,
0.09174294769763947,
0.09118343889713287,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,093 | test | O=C1NCCSc2c1sc1c2cc(O)cc1 | [M+H]+ | null | null | 252.01475 | 20 | null | null | 98 | 336 | 0.063297 | CSC1=C(C(=O)C2=C(C1=O)C=CC=N2)SC | 0.099835 | [
"CSC1=C(C(=O)C2=C(C1=O)C=CC=N2)SC",
"C1=CC(=CC(=C1)O)CC=C2C(=O)NC(=S)S2",
"COC1=CC=C(C=C1)C=C2C(=S)NC(=O)S2",
"CN1C(=O)C(=C(C1=O)SC2=CC=CC=C2)S",
"C1=CC=C(C=C1)C(=O)CC2C(=O)NC(=S)S2",
"CN1C(=O)C(=CC2=CC=CC=C2O)SC1=S",
"C1=CC(=CC=C1C=C2C(=O)NC(S2)S)C=O",
"COC1=CC=C(C=C1)N2C(=O)C(=C)SC2=S",
"C1=CC=C(C... | [
0.099835105240345,
0.09723769873380661,
0.0936446338891983,
0.09311977028846741,
0.09217678010463715,
0.08998826891183853,
0.08967816829681396,
0.08863028883934021,
0.08822895586490631,
0.0876849889755249,
0.08609598129987717,
0.08511961251497269,
0.08394511789083481,
0.08317980915307999,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,094 | test | O=C1NCCSc2c1sc1c2cc(O)cc1 | [M+H]+ | null | null | 252.01475 | 60 | null | null | 167 | 336 | 0.061607 | CSC1=C(C(=O)C2=C(C1=O)C=CC=N2)SC | 0.109254 | [
"CSC1=C(C(=O)C2=C(C1=O)C=CC=N2)SC",
"C1=CC(=CC(=C1)O)CC=C2C(=O)NC(=S)S2",
"CN1C(=O)C(=C(C1=O)SC2=CC=CC=C2)S",
"CN1C(=O)C(=CC2=CC=CC=C2O)SC1=S",
"COC1=CC=C(C=C1)C=C2C(=S)NC(=O)S2",
"C1=CC=C(C=C1)C(=O)CN2C(=CSC2=S)O",
"C1=CC(=CC=C1C=C2C(=O)NC(S2)S)C=O",
"C1=CC=C(C=C1)C(=O)CC2C(=O)NC(=S)S2",
"COC1=CC=C... | [
0.10925380140542984,
0.10680793225765228,
0.10535223037004471,
0.10281319916248322,
0.10230877995491028,
0.10122891515493393,
0.09968280047178268,
0.09911218285560608,
0.0983104333281517,
0.09589314460754395,
0.09510552883148193,
0.0947640985250473,
0.09401152282953262,
0.09373360127210617... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,095 | test | O=C1NCCSc2c1sc1c2cc(O)cc1 | [M+H]+ | null | null | 252.01475 | 30 | null | null | 74 | 336 | 0.054675 | CSC1=C(C(=O)C2=C(C1=O)C=CC=N2)SC | 0.084703 | [
"CSC1=C(C(=O)C2=C(C1=O)C=CC=N2)SC",
"CN1C(=O)C(=C(C1=O)SC2=CC=CC=C2)S",
"C1=CC=C(C=C1)C(=O)CC2C(=O)NC(=S)S2",
"C1=CC(=CC(=C1)O)CC=C2C(=O)NC(=S)S2",
"COC1=CC=C(C=C1)C=C2C(=S)NC(=O)S2",
"CN1C(=O)C(=CC2=CC=CC=C2O)SC1=S",
"C1=CC=C(C=C1)C(=O)CN2C(=CSC2=S)O",
"COC1=CC=C(C=C1)N2C(=O)C(=C)SC2=S",
"COC1=CC=C... | [
0.08470307290554047,
0.08139020949602127,
0.0811108872294426,
0.0809352770447731,
0.07812941819429398,
0.07595151662826538,
0.07511263340711594,
0.07505849003791809,
0.07364518940448761,
0.07304196804761887,
0.07169336825609207,
0.07069018483161926,
0.07018208503723145,
0.07002032548189163... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,096 | test | O=C1NCCSc2c1sc1c2cc(O)cc1 | [M+H]+ | null | null | 252.01475 | 20 | null | null | 57 | 336 | 0.063104 | CSC1=C(C(=O)C2=C(C1=O)C=CC=N2)SC | 0.090661 | [
"CSC1=C(C(=O)C2=C(C1=O)C=CC=N2)SC",
"C1=CC(=CC(=C1)O)CC=C2C(=O)NC(=S)S2",
"COC1=CC=C(C=C1)C=C2C(=S)NC(=O)S2",
"C1=CC=C(C=C1)C(=O)CC2C(=O)NC(=S)S2",
"CN1C(=O)C(=C(C1=O)SC2=CC=CC=C2)S",
"CC(=O)C1=CC=C(C=C1)N2C(=O)CSC2=S",
"C1=CC(=CC=C1C=C2C(=O)NC(S2)S)C=O",
"COC1=CC=C(C=C1)N2C(=O)C(=C)SC2=S",
"CN1C(=O... | [
0.0906611755490303,
0.08842574805021286,
0.08549261838197708,
0.08495359122753143,
0.08162660896778107,
0.08043716102838516,
0.08039798587560654,
0.07993925362825394,
0.07827696949243546,
0.0771055817604065,
0.07694068551063538,
0.07626783847808838,
0.07614914327859879,
0.07497229427099228... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,097 | test | CCOC(=O)c1c[nH]c2c(I)cccc2c1=O | [M-H]- | null | null | 341.96327 | 20 | null | null | 2 | 189 | 0.116114 | C1=CC=C2C(=C1)C(=O)C(=C(C2=O)I)NCCO | 0.134603 | [
"C1=CC=C2C(=C1)C(=O)C(=C(C2=O)I)NCCO",
"CCOC(=O)c1c[nH]c2c(I)cccc2c1=O",
"CCOC(=O)C1=C(C(=O)C2=CC=CC=C2N1)I",
"C1=CC(=CC=C1C(=O)O)NCC2=CC=C(O2)I",
"CN1C2=CC=CC=C2C(=O)C(=C1C(=O)OC)I",
"C1=CC=C(C(=C1)CCC2=C(C(=O)NC2=O)I)O",
"C1C=CC2=C1C=CC=C2C(=O)NC(C(=O)O)I",
"C1=CC=C(C=C1)NC(=O)OC(CC#CI)C=O",
"C1=C... | [
0.13460317254066467,
0.11611352115869522,
0.10480917990207672,
0.10452362149953842,
0.10296627134084702,
0.10218827426433563,
0.1017368733882904,
0.09983249753713608,
0.09973037242889404,
0.09939990937709808,
0.09936192631721497,
0.0984688550233841,
0.09796817600727081,
0.0978812500834465,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,098 | test | CCOC(=O)c1c[nH]c2c(I)cccc2c1=O | [M-H]- | null | null | 341.96327 | 20 | null | null | 2 | 189 | 0.12055 | C1=CC=C2C(=C1)C(=O)C(=C(C2=O)I)NCCO | 0.12805 | [
"C1=CC=C2C(=C1)C(=O)C(=C(C2=O)I)NCCO",
"CCOC(=O)c1c[nH]c2c(I)cccc2c1=O",
"CCOC(=O)C1=C(C(=O)C2=CC=CC=C2N1)I",
"C1=CC(=CC=C1C(=O)O)NCC2=CC=C(O2)I",
"CN1C2=CC=CC=C2C(=O)C(=C1C(=O)OC)I",
"C1=CC=C(C(=C1)CCC2=C(C(=O)NC2=O)I)O",
"C1C=CC2=C1C=CC=C2C(=O)NC(C(=O)O)I",
"CCN1C2=CC=CC=C2C(=C(C1=O)C(=O)I)O",
"C1... | [
0.12805001437664032,
0.12055034190416336,
0.10356126725673676,
0.09946222603321075,
0.09770823270082474,
0.09752623736858368,
0.09743167459964752,
0.09470690041780472,
0.09362378716468811,
0.09247098863124847,
0.09160913527011871,
0.09120731800794601,
0.09109880030155182,
0.091092258691787... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,099 | test | CCOC(=O)c1c[nH]c2c(I)cccc2c1=O | [M-H]- | null | null | 341.96327 | 45 | null | null | 2 | 189 | 0.114792 | C1=CC=C2C(=C1)C(=O)C(=C(C2=O)I)NCCO | 0.133451 | [
"C1=CC=C2C(=C1)C(=O)C(=C(C2=O)I)NCCO",
"CCOC(=O)c1c[nH]c2c(I)cccc2c1=O",
"CCOC(=O)C1=C(C(=O)C2=CC=CC=C2N1)I",
"C1=CC(=CC=C1C(=O)O)NCC2=CC=C(O2)I",
"C1=CC=C(C(=C1)CCC2=C(C(=O)NC2=O)I)O",
"CN1C2=CC=CC=C2C(=O)C(=C1C(=O)OC)I",
"C1C=CC2=C1C=CC=C2C(=O)NC(C(=O)O)I",
"C1=COC(=C1)CNC(=O)C=CC2=CC=C(O2)I",
"C#... | [
0.13345111906528473,
0.11479192972183228,
0.1042233407497406,
0.10295888781547546,
0.10068568587303162,
0.10048439353704453,
0.10018721222877502,
0.0972219780087471,
0.09703274816274643,
0.09687944501638412,
0.09628615528345108,
0.09589042514562607,
0.09581229090690613,
0.0954405814409256,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,100 | test | CCOC(=O)c1c[nH]c2c(I)cccc2c1=O | [M-H]- | null | null | 341.96327 | 60 | null | null | 38 | 189 | 0.093927 | C1=CC=C2C(=C1)C(=O)C(=C(C2=O)I)NCCO | 0.135242 | [
"C1=CC=C2C(=C1)C(=O)C(=C(C2=O)I)NCCO",
"C1=CC=C(C=C1)NC(=O)OC(CC#CI)C=O",
"C1=CC=C(C=C1)N(CC=O)C(=O)OCC#CI",
"C1=COC(=C1)CNC(=O)C2=CC(=C(C=C2)I)O",
"C#CCNC(=O)COC(=O)C1=CC(=CC=C1)I",
"C1=CC=C(C=C1)C(=O)NCC(=O)OCC#CI",
"CC(=O)NC(=O)C1=CC=CC(=C1I=O)CC#C",
"CC1=CC(=CC=C1)NC(=O)C(=O)OCC#CI",
"C#CCNC(=O)... | [
0.13524211943149567,
0.12212959676980972,
0.11543214321136475,
0.11116986721754074,
0.11002668738365173,
0.10883492231369019,
0.10865754634141922,
0.10845623910427094,
0.10643841326236725,
0.1057804748415947,
0.10577902942895889,
0.10527602583169937,
0.10448189824819565,
0.1038743108510971... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,101 | test | CCOC(=O)c1c[nH]c2c(I)cccc2c1=O | [M-H]- | null | null | 341.96327 | 20 | null | null | 1 | 189 | 0.131302 | CCOC(=O)c1c[nH]c2c(I)cccc2c1=O | 0.131302 | [
"CCOC(=O)c1c[nH]c2c(I)cccc2c1=O",
"C1=CC=C2C(=C1)C(=O)C(=C(C2=O)I)NCCO",
"CCOC(=O)C1=C(C(=O)C2=CC=CC=C2N1)I",
"COC(=O)CC(=O)C1=C(C2=CC=CC=C2N1)I",
"C1C=CC2=C1C=CC=C2C(=O)NC(C(=O)O)I",
"C1=CC(=CC=C1C(=O)O)NCC2=CC=C(O2)I",
"CN1C2=CC=CC=C2C(=O)C(=C1C(=O)OC)I",
"CCOC(=O)C1=CC(=C(C2=C1C=CC=N2)O)I",
"C1=C... | [
0.13130170106887817,
0.1106310561299324,
0.10177583992481232,
0.09006483852863312,
0.08798469603061676,
0.0866541713476181,
0.0855063647031784,
0.08533967286348343,
0.08520330488681793,
0.08471447974443436,
0.08415471762418747,
0.0837397351861,
0.08292881399393082,
0.08199219405651093,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,102 | test | CCOC(=O)c1c[nH]c2c(I)cccc2c1=O | [M+H]+ | null | null | 343.97782 | 20 | null | null | 1 | 189 | 0.122091 | CCOC(=O)c1c[nH]c2c(I)cccc2c1=O | 0.122091 | [
"CCOC(=O)c1c[nH]c2c(I)cccc2c1=O",
"C1=CC=C2C(=C1)C(=O)C(=C(C2=O)I)NCCO",
"CCOC(=O)C1=C(C(=O)C2=CC=CC=C2N1)I",
"C1C=CC2=C1C=CC=C2C(=O)NC(C(=O)O)I",
"COC(=O)CC(=O)C1=C(C2=CC=CC=C2N1)I",
"CN(C)C1=C(C(=O)C2=C(C1=O)C=CC=C2O)I",
"C1=CC(=CC=C1C(=O)O)NCC2=CC=C(O2)I",
"CCOC(=O)C1=CC(=C(C2=C1C=CC=N2)O)I",
"CC... | [
0.12209057807922363,
0.11685406416654587,
0.10715450346469879,
0.09753604978322983,
0.09613779932260513,
0.09606704860925674,
0.0915209949016571,
0.09149935841560364,
0.09142868965864182,
0.09115484356880188,
0.0909871831536293,
0.0907227098941803,
0.0904025137424469,
0.09022805839776993,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,103 | test | CCOC(=O)c1c[nH]c2c(I)cccc2c1=O | [M+H]+ | null | null | 343.97782 | 20 | null | null | 1 | 189 | 0.120407 | CCOC(=O)c1c[nH]c2c(I)cccc2c1=O | 0.120407 | [
"CCOC(=O)c1c[nH]c2c(I)cccc2c1=O",
"C1=CC=C2C(=C1)C(=O)C(=C(C2=O)I)NCCO",
"CCOC(=O)C1=C(C(=O)C2=CC=CC=C2N1)I",
"C1C=CC2=C1C=CC=C2C(=O)NC(C(=O)O)I",
"COC(=O)CC(=O)C1=C(C2=CC=CC=C2N1)I",
"CN(C)C1=C(C(=O)C2=C(C1=O)C=CC=C2O)I",
"C1=CC(=CC=C1C(=O)O)NCC2=CC=C(O2)I",
"CCOC(=O)C1=CC(=C(C2=C1C=CC=N2)O)I",
"CC... | [
0.12040739506483078,
0.11366407573223114,
0.10402636229991913,
0.09393984824419022,
0.09313938021659851,
0.09246400743722916,
0.0886576771736145,
0.08838605135679245,
0.0883348137140274,
0.087887704372406,
0.08777487277984619,
0.08725274354219437,
0.08708563446998596,
0.08679604530334473,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,104 | test | CCOC(=O)c1c[nH]c2c(I)cccc2c1=O | [M+H]+ | null | null | 343.97782 | 60 | null | null | 1 | 189 | 0.121256 | CCOC(=O)c1c[nH]c2c(I)cccc2c1=O | 0.121256 | [
"CCOC(=O)c1c[nH]c2c(I)cccc2c1=O",
"C1=CC=C2C(=C1)C(=O)C(=C(C2=O)I)NCCO",
"CCOC(=O)C1=C(C(=O)C2=CC=CC=C2N1)I",
"C1C=CC2=C1C=CC=C2C(=O)NC(C(=O)O)I",
"COC(=O)CC(=O)C1=C(C2=CC=CC=C2N1)I",
"CN1C2=CC=CC=C2C(=O)C(=C1C(=O)OC)I",
"C1=CC(=CC=C1C(=O)O)NCC2=CC=C(O2)I",
"CN(C)C1=C(C(=O)C2=C(C1=O)C=CC=C2O)I",
"CC... | [
0.12125619500875473,
0.10694187879562378,
0.09982575476169586,
0.0945291668176651,
0.08786342293024063,
0.08592189103364944,
0.08536945283412933,
0.0853346511721611,
0.08482354879379272,
0.08415591716766357,
0.0840454176068306,
0.08324895799160004,
0.08301138877868652,
0.08267806470394135,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,105 | test | CCOC(=O)c1c[nH]c2c(I)cccc2c1=O | [M+H]+ | null | null | 343.97782 | 30 | null | null | 1 | 189 | 0.11649 | CCOC(=O)c1c[nH]c2c(I)cccc2c1=O | 0.11649 | [
"CCOC(=O)c1c[nH]c2c(I)cccc2c1=O",
"C1=CC=C2C(=C1)C(=O)C(=C(C2=O)I)NCCO",
"CCOC(=O)C1=C(C(=O)C2=CC=CC=C2N1)I",
"C1C=CC2=C1C=CC=C2C(=O)NC(C(=O)O)I",
"C1=CC(=CC=C1C(=O)O)NCC2=CC=C(O2)I",
"COC(=O)CC(=O)C1=C(C2=CC=CC=C2N1)I",
"C1=CC=C(C(=C1)CCC2=C(C(=O)NC2=O)I)O",
"CN1C2=CC=CC=C2C(=O)C(=C1C(=O)OC)I",
"CO... | [
0.11648958176374435,
0.11025939881801605,
0.09547942876815796,
0.08576182276010513,
0.08552267402410507,
0.08320347964763641,
0.08314529061317444,
0.0820043608546257,
0.08125359565019608,
0.08091627061367035,
0.08065709471702576,
0.08027344942092896,
0.07947736233472824,
0.0789040923118591... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,106 | test | CCOC(=O)c1c[nH]c2c(I)cccc2c1=O | [M+H]+ | null | null | 343.97782 | 20 | null | null | 1 | 189 | 0.11808 | CCOC(=O)c1c[nH]c2c(I)cccc2c1=O | 0.11808 | [
"CCOC(=O)c1c[nH]c2c(I)cccc2c1=O",
"C1=CC=C2C(=C1)C(=O)C(=C(C2=O)I)NCCO",
"CCOC(=O)C1=C(C(=O)C2=CC=CC=C2N1)I",
"C1C=CC2=C1C=CC=C2C(=O)NC(C(=O)O)I",
"COC(=O)CC(=O)C1=C(C2=CC=CC=C2N1)I",
"C1=CC(=CC=C1C(=O)O)NCC2=CC=C(O2)I",
"C1=CC=C(C(=C1)CCC2=C(C(=O)NC2=O)I)O",
"CN(C)C1=C(C(=O)C2=C(C1=O)C=CC=C2O)I",
"... | [
0.11808004230260849,
0.10777631402015686,
0.09544144570827484,
0.08450108021497726,
0.08362382650375366,
0.08356692641973495,
0.08198832720518112,
0.08064043521881104,
0.08043869584798813,
0.0796925276517868,
0.07964149117469788,
0.07946211844682693,
0.07924769818782806,
0.0790893584489822... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,107 | test | CCOC(=O)c1c[nH]c2c(I)cccc2c1=O | [M+H]+ | null | null | 343.97782 | 60 | null | null | 1 | 189 | 0.121253 | CCOC(=O)c1c[nH]c2c(I)cccc2c1=O | 0.121253 | [
"CCOC(=O)c1c[nH]c2c(I)cccc2c1=O",
"C1=CC=C2C(=C1)C(=O)C(=C(C2=O)I)NCCO",
"CCOC(=O)C1=C(C(=O)C2=CC=CC=C2N1)I",
"C1C=CC2=C1C=CC=C2C(=O)NC(C(=O)O)I",
"COC(=O)CC(=O)C1=C(C2=CC=CC=C2N1)I",
"CN1C2=CC=CC=C2C(=O)C(=C1C(=O)OC)I",
"C1=CC(=CC=C1C(=O)O)NCC2=CC=C(O2)I",
"CN(C)C1=C(C(=O)C2=C(C1=O)C=CC=C2O)I",
"CC... | [
0.12125331163406372,
0.10693851858377457,
0.09982308745384216,
0.09452918916940689,
0.08786092698574066,
0.0859195813536644,
0.08536779135465622,
0.08533164858818054,
0.08482055366039276,
0.08415333926677704,
0.08404260873794556,
0.08324559777975082,
0.08300931751728058,
0.0826768726110458... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,108 | test | CCOC(=O)c1c[nH]c2c(I)cccc2c1=O | [M+H]+ | null | null | 343.97782 | 20 | null | null | 1 | 189 | 0.11805 | CCOC(=O)c1c[nH]c2c(I)cccc2c1=O | 0.11805 | [
"CCOC(=O)c1c[nH]c2c(I)cccc2c1=O",
"C1=CC=C2C(=C1)C(=O)C(=C(C2=O)I)NCCO",
"CCOC(=O)C1=C(C(=O)C2=CC=CC=C2N1)I",
"C1C=CC2=C1C=CC=C2C(=O)NC(C(=O)O)I",
"COC(=O)CC(=O)C1=C(C2=CC=CC=C2N1)I",
"C1=CC(=CC=C1C(=O)O)NCC2=CC=C(O2)I",
"C1=CC=C(C(=C1)CCC2=C(C(=O)NC2=O)I)O",
"CN(C)C1=C(C(=O)C2=C(C1=O)C=CC=C2O)I",
"... | [
0.11804986745119095,
0.10774768888950348,
0.09538379311561584,
0.08445539325475693,
0.08355255424976349,
0.08354102820158005,
0.08195119351148605,
0.08056409657001495,
0.08041119575500488,
0.07964591681957245,
0.07959078997373581,
0.07940878719091415,
0.0792132318019867,
0.0790319740772247... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,109 | test | CCOC(=O)c1c[nH]c2c(I)cccc2c1=O | [M+H]+ | null | null | 343.97782 | 30 | null | null | 1 | 189 | 0.116578 | CCOC(=O)c1c[nH]c2c(I)cccc2c1=O | 0.116578 | [
"CCOC(=O)c1c[nH]c2c(I)cccc2c1=O",
"C1=CC=C2C(=C1)C(=O)C(=C(C2=O)I)NCCO",
"CCOC(=O)C1=C(C(=O)C2=CC=CC=C2N1)I",
"C1C=CC2=C1C=CC=C2C(=O)NC(C(=O)O)I",
"C1=CC(=CC=C1C(=O)O)NCC2=CC=C(O2)I",
"COC(=O)CC(=O)C1=C(C2=CC=CC=C2N1)I",
"C1=CC=C(C(=C1)CCC2=C(C(=O)NC2=O)I)O",
"CN1C2=CC=CC=C2C(=O)C(=C1C(=O)OC)I",
"CO... | [
0.11657766997814178,
0.11033258587121964,
0.09557807445526123,
0.08583889901638031,
0.08558697253465652,
0.08330447971820831,
0.08321458101272583,
0.08208727091550827,
0.08132734894752502,
0.08102542161941528,
0.08073808252811432,
0.08034920692443848,
0.07954760640859604,
0.078995898365974... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,110 | test | O=C(O)c1cc(Nc2ccncc2)ccc1 | [M-H]- | null | null | 213.06695 | 20 | null | null | 3,936 | 4,303 | 0.050623 | C1=CC=C(C=C1)C(=O)NN=CC2=COC=C2 | 0.124369 | [
"C1=CC=C(C=C1)C(=O)NN=CC2=COC=C2",
"C1C2=CC=CC=C2CN1C(=O)C3=CC=NO3",
"C1=CC=C(C=C1)C(=O)ON2C=CC=CC2=N",
"C1C2=C(CN1C(=O)C3=COC=C3)N=CC=C2",
"C1=CC=C(C=C1)C=NNC(=O)C2=COC=C2",
"C1=CC=C(C=C1)C(=O)NN2C=CC=CC2=O",
"C1CN(C=C1)N2C(=O)C3=CC=CC=C3C2=O",
"CC(=O)C1=NN(C=C1)C(=O)C2=CC=CC=C2",
"C=CC(=O)OC1=CC=N... | [
0.12436884641647339,
0.11725245416164398,
0.11379456520080566,
0.11328059434890747,
0.11225005239248276,
0.11154716461896896,
0.11151285469532013,
0.11081907153129578,
0.10980745404958725,
0.10977882146835327,
0.10896284878253937,
0.10869657248258591,
0.10864277184009552,
0.108541965484619... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,111 | test | O=C(O)c1cc(Nc2ccncc2)ccc1 | [M-H]- | null | null | 213.06695 | 20 | null | null | 1,848 | 4,303 | 0.081446 | C1=CC=C(C=C1)C(=O)NN=CC2=COC=C2 | 0.130321 | [
"C1=CC=C(C=C1)C(=O)NN=CC2=COC=C2",
"C1=CC=C(C=C1)C=NNC(=O)C2=COC=C2",
"C=CC(=O)OC1=CC=NN1C2=CC=CC=C2",
"C=CC(=O)NC1=CC(=NO1)C2=CC=CC=C2",
"C1=CC=C(C=C1)C(=O)NN2C=CC=CC2=O",
"C1=CC=C(C=C1)C(=N)NC(=O)C2=COC=C2",
"CC1=C(C(=NO1)OCC2=CC=CC=C2)C#N",
"C1=CC=C(C=C1)C(=O)ON2C=CC=CC2=N",
"C1=CC=C(C=C1)OC(=O)C... | [
0.13032060861587524,
0.12251102924346924,
0.12243646383285522,
0.121551014482975,
0.11919952929019928,
0.11917255818843842,
0.11917151510715485,
0.11890872567892075,
0.11739076673984528,
0.11712801456451416,
0.11705188453197479,
0.11655184626579285,
0.11551319807767868,
0.11503388732671738... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,112 | test | O=C(O)c1cc(Nc2ccncc2)ccc1 | [M-H]- | null | null | 213.06695 | 60 | null | null | 1,069 | 4,303 | 0.087206 | C=CC(=O)NC1=CC(=NO1)C2=CC=CC=C2 | 0.130107 | [
"C=CC(=O)NC1=CC(=NO1)C2=CC=CC=C2",
"CC1=C(C(=NO1)OCC2=CC=CC=C2)C#N",
"C1=CC=C(C=C1)C(=O)NN=CC2=COC=C2",
"C1C2=CC=CC=C2C(=O)N(C1=O)CCC#N",
"C=CC(=O)OC1=CC=NN1C2=CC=CC=C2",
"C=CC(=O)NC1=NOC(=C1)C2=CC=CC=C2",
"C1=CC=C(C=C1)C=NNC(=O)C2=COC=C2",
"COCOC1=CC=CC(=C1)C=C(C#N)C#N",
"C1C(=CC#N)CN1OC(=O)C2=CC=C... | [
0.1301066279411316,
0.12938809394836426,
0.12918876111507416,
0.1269640475511551,
0.1267872303724289,
0.12342049926519394,
0.12330936640501022,
0.1225179135799408,
0.12207728624343872,
0.12002058327198029,
0.11990435421466827,
0.11938679218292236,
0.11905688792467117,
0.11891357600688934,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,113 | test | O=C(O)c1cc(Nc2ccncc2)ccc1 | [M-H]- | null | null | 213.06695 | 30 | null | null | 1,752 | 4,303 | 0.068575 | C1=CC=C(C=C1)C(=O)NN=CC2=COC=C2 | 0.111642 | [
"C1=CC=C(C=C1)C(=O)NN=CC2=COC=C2",
"C1=CC=C(C=C1)C(=O)ON2C=CC=CC2=N",
"C1=CC=C(C=C1)C=NNC(=O)C2=COC=C2",
"C1=CC=C(C=C1)C(=N)NC(=O)C2=COC=C2",
"C1=CC=C(C=C1)C(=O)NN2C=CC=CC2=O",
"CC(=O)C1=NN(C=C1)C(=O)C2=CC=CC=C2",
"C1C2=CC=CC=C2CN1C(=O)C3=CC=NO3",
"C1=CC=C(C=C1)OC(=O)C2=CC(=NC=C2)N",
"C=CC(=O)OC1=CC... | [
0.1116422712802887,
0.10361506044864655,
0.1035502701997757,
0.1026836708188057,
0.10187114775180817,
0.10184073448181152,
0.10122482478618622,
0.10057765990495682,
0.10006548464298248,
0.09978921711444855,
0.09939971566200256,
0.09890948981046677,
0.09889599680900574,
0.09889064729213715,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,114 | test | O=C(O)c1cc(Nc2ccncc2)ccc1 | [M-H]- | null | null | 213.06695 | 20 | null | null | 596 | 4,303 | 0.066644 | C1=CC2N(C=C1)C(=O)C3=C(O2)C=CC(=C3)N | 0.093361 | [
"C1=CC2N(C=C1)C(=O)C3=C(O2)C=CC(=C3)N",
"C1C2=C(CO1)N(N=C2C=O)C3=CC=CC=C3",
"C1=CC=C(C=C1)CN2C(=O)C3=CC3C(=O)N2",
"C1CN(C=C1)N2C(=O)C3=CC=CC=C3C2=O",
"C1=CC=C(C=C1)C(=O)N=C2C=CC=CN2O",
"C1C2=CC=CC=C2CN1C(=O)C3=CC=NO3",
"C1=CC=C(C=C1)C(=O)CC(=O)N2C=CN=C2",
"C1=CC=C(C=C1)NC(=O)C2C=CC(=O)N=C2",
"C1C2=C... | [
0.09336106479167938,
0.08987344801425934,
0.08763055503368378,
0.0874561071395874,
0.08711858093738556,
0.08706444501876831,
0.08693644404411316,
0.0866951048374176,
0.08570236712694168,
0.08504866063594818,
0.0842428207397461,
0.0836697667837143,
0.08347731828689575,
0.08302783221006393,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,115 | test | Nc1c(C(=O)O)ccnc1-c1ccccc1 | [M-H]- | null | null | 213.06695 | 20 | null | null | 2,170 | 4,303 | 0.043084 | C1C2=CC=CC=C2CC3=C1C(=O)NC(=O)N3 | 0.099958 | [
"C1C2=CC=CC=C2CC3=C1C(=O)NC(=O)N3",
"C1C2=C(CO1)N(N=C2C=O)C3=CC=CC=C3",
"C1CN(C(=O)C2=C1C3=CC=CC=C3N2)C=O",
"C1C=C2C=CC=CC2=C3C1NC(=O)C(=O)N3",
"C1C=C(C2=C3C1C(=O)NC(=O)C3=CC=C2)N",
"C1C2=C(C(=O)CN1C=O)C3=CC=CC=C3N2",
"C1CN(C=C1)N2C(=O)C3=CC=CC=C3C2=O",
"C1C2=CC=CC=C2CN1C(=O)C3=CC=NO3",
"C1C2=C(CO1)... | [
0.09995751082897186,
0.09612656384706497,
0.09605780243873596,
0.09552723914384842,
0.09351237118244171,
0.09328635782003403,
0.09176388382911682,
0.09117996692657471,
0.09077361226081848,
0.0895276814699173,
0.0890783965587616,
0.08905480802059174,
0.08875785768032074,
0.08857011795043945... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,116 | test | Nc1c(C(=O)O)ccnc1-c1ccccc1 | [M-H]- | null | null | 213.06695 | 20 | null | null | 2,775 | 4,303 | 0.030998 | C1C2=CC=CC=C2CC3=C1C(=O)NC(=O)N3 | 0.08694 | [
"C1C2=CC=CC=C2CC3=C1C(=O)NC(=O)N3",
"C1C2=C(CO1)N(N=C2C=O)C3=CC=CC=C3",
"C1CN(C(=O)C2=C1C3=CC=CC=C3N2)C=O",
"C1C=C2C=CC=CC2=C3C1NC(=O)C(=O)N3",
"C1CN(C=C1)N2C(=O)C3=CC=CC=C3C2=O",
"C1C2=CC=CC=C2CN1C(=O)C3=CC=NO3",
"C1C2=C(CO1)C=C(C=C2)C(=O)C3=CC=NN3",
"C1=CC2N(C=C1)C(=O)C3=C(O2)C=CC(=C3)N",
"C1C=C(C... | [
0.086939737200737,
0.08560030162334442,
0.08252383023500443,
0.08237461745738983,
0.08201862871646881,
0.08194079250097275,
0.08149652183055878,
0.08124049007892609,
0.08023735880851746,
0.08013767749071121,
0.07947760075330734,
0.07898962497711182,
0.07858386635780334,
0.07841140031814575... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,117 | test | Nc1c(C(=O)O)ccnc1-c1ccccc1 | [M-H]- | null | null | 213.06695 | 60 | null | null | 990 | 4,303 | 0.028945 | C1C2=CC=CC=C2CC3=C1C(=O)NC(=O)N3 | 0.078948 | [
"C1C2=CC=CC=C2CC3=C1C(=O)NC(=O)N3",
"C1C=C2C=CC=CC2=CC13C(=O)NC(=O)N3",
"C1C=C2C=CC=CC2=C3C1NC(=O)C(=O)N3",
"C1C2=CC=CC=C2C=CC13C(=O)NC(=O)N3",
"C1CC1(C#N)C2C(=O)NC3=CC=CC=C3O2",
"C1CN(C(=O)C2=C1C3=CC=CC=C3N2)C=O",
"C1C=C(C2=C3C1C(=O)NC(=O)C3=CC=C2)N",
"C1CN(C=C1)N2C(=O)C3=CC=CC=C3C2=O",
"C1C2=C(CO1... | [
0.07894845306873322,
0.0730685219168663,
0.07270728051662445,
0.07112860679626465,
0.0704004243016243,
0.07016274333000183,
0.06956449151039124,
0.06951135396957397,
0.06897370517253876,
0.06823908537626266,
0.06810988485813141,
0.06642138212919235,
0.06587675213813782,
0.06555747985839844... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,118 | test | Nc1c(C(=O)O)ccnc1-c1ccccc1 | [M-H]- | null | null | 213.06695 | 30 | null | null | 3,453 | 4,303 | 0.02185 | C1C2=C(CO1)N(N=C2C=O)C3=CC=CC=C3 | 0.077759 | [
"C1C2=C(CO1)N(N=C2C=O)C3=CC=CC=C3",
"C1=CC2N(C=C1)C(=O)C3=C(O2)C=CC(=C3)N",
"C1C2=CC=CC=C2CC3=C1C(=O)NC(=O)N3",
"C1C2=CC=CC=C2CN1C(=O)C3=CC=NO3",
"C1CN(C=C1)N2C(=O)C3=CC=CC=C3C2=O",
"C1C2=C(CO1)C=C(C=C2)C(=O)C3=CC=NN3",
"C1=CC=C(C=C1)CN2C(=O)C3=CC3C(=O)N2",
"C1=CC=C(C=C1)C(=O)N=C2C=CC=CN2O",
"C1CC2=... | [
0.07775905728340149,
0.0772382915019989,
0.07642755657434464,
0.07605980336666107,
0.07533454895019531,
0.07505452632904053,
0.07366658747196198,
0.07323765754699707,
0.07225562632083893,
0.07197433710098267,
0.07196354120969772,
0.07127703726291656,
0.07082327455282211,
0.0707876607775688... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,119 | test | Nc1c(C(=O)O)ccnc1-c1ccccc1 | [M-H]- | null | null | 213.06695 | 20 | null | null | 3,688 | 4,303 | 0.035757 | C1=CC2N(C=C1)C(=O)C3=C(O2)C=CC(=C3)N | 0.097141 | [
"C1=CC2N(C=C1)C(=O)C3=C(O2)C=CC(=C3)N",
"C1C2=C(CO1)N(N=C2C=O)C3=CC=CC=C3",
"C1=CC=C(C=C1)CN2C(=O)C3=CC3C(=O)N2",
"C1C2=C(CO1)C=C(C=C2)C(=O)C3=CC=NN3",
"C1C2=CC=CC=C2CN1C(=O)C3=CC=NO3",
"C1CN(C=C1)N2C(=O)C3=CC=CC=C3C2=O",
"C1=CC=C(C=C1)C(=O)N=C2C=CC=CN2O",
"C1=CC=C2C(=C1)NC(=O)C3N2C=CC=CO3",
"C1=CC=... | [
0.09714072942733765,
0.09345103800296783,
0.09162973612546921,
0.09090031683444977,
0.09049411118030548,
0.08957712352275848,
0.08905219286680222,
0.08847306668758392,
0.08763569593429565,
0.08754415810108185,
0.08691559731960297,
0.08682392537593842,
0.08654095232486725,
0.086366906762123... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,120 | test | Nc1c(C(=O)O)ccnc1-c1ccccc1 | [M-H]- | null | null | 213.06695 | 60 | null | null | 987 | 4,303 | 0.028976 | C1C2=CC=CC=C2CC3=C1C(=O)NC(=O)N3 | 0.078958 | [
"C1C2=CC=CC=C2CC3=C1C(=O)NC(=O)N3",
"C1C=C2C=CC=CC2=CC13C(=O)NC(=O)N3",
"C1C=C2C=CC=CC2=C3C1NC(=O)C(=O)N3",
"C1C2=CC=CC=C2C=CC13C(=O)NC(=O)N3",
"C1CC1(C#N)C2C(=O)NC3=CC=CC=C3O2",
"C1CN(C(=O)C2=C1C3=CC=CC=C3N2)C=O",
"C1C=C(C2=C3C1C(=O)NC(=O)C3=CC=C2)N",
"C1CN(C=C1)N2C(=O)C3=CC=CC=C3C2=O",
"C1C2=C(CO1... | [
0.07895848155021667,
0.07307899743318558,
0.0727171003818512,
0.07114128768444061,
0.07041873782873154,
0.07017135620117188,
0.06957124173641205,
0.0695132464170456,
0.06897581368684769,
0.06824544817209244,
0.06811985373497009,
0.06642002612352371,
0.06587003916501999,
0.06557024270296097... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,121 | test | Nc1c(C(=O)O)ccnc1-c1ccccc1 | [M-H]- | null | null | 213.06695 | 30 | null | null | 3,418 | 4,303 | 0.022251 | C1C2=C(CO1)N(N=C2C=O)C3=CC=CC=C3 | 0.077977 | [
"C1C2=C(CO1)N(N=C2C=O)C3=CC=CC=C3",
"C1=CC2N(C=C1)C(=O)C3=C(O2)C=CC(=C3)N",
"C1C2=CC=CC=C2CC3=C1C(=O)NC(=O)N3",
"C1C2=CC=CC=C2CN1C(=O)C3=CC=NO3",
"C1CN(C=C1)N2C(=O)C3=CC=CC=C3C2=O",
"C1C2=C(CO1)C=C(C=C2)C(=O)C3=CC=NN3",
"C1=CC=C(C=C1)CN2C(=O)C3=CC3C(=O)N2",
"C1=CC=C(C=C1)C(=O)N=C2C=CC=CN2O",
"C1CN(C... | [
0.07797738909721375,
0.07737694680690765,
0.07657171785831451,
0.07587319612503052,
0.07528316974639893,
0.07492966949939728,
0.07367091625928879,
0.07309561967849731,
0.07223169505596161,
0.07220379263162613,
0.07217312604188919,
0.0713939368724823,
0.07091477513313293,
0.0705512762069702... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,122 | test | Nc1c(C(=O)O)ccnc1-c1ccccc1 | [M-H]- | null | null | 213.06695 | 20 | null | null | 3,668 | 4,303 | 0.036337 | C1=CC2N(C=C1)C(=O)C3=C(O2)C=CC(=C3)N | 0.097292 | [
"C1=CC2N(C=C1)C(=O)C3=C(O2)C=CC(=C3)N",
"C1C2=C(CO1)N(N=C2C=O)C3=CC=CC=C3",
"C1=CC=C(C=C1)CN2C(=O)C3=CC3C(=O)N2",
"C1C2=C(CO1)C=C(C=C2)C(=O)C3=CC=NN3",
"C1C2=CC=CC=C2CN1C(=O)C3=CC=NO3",
"C1CN(C=C1)N2C(=O)C3=CC=CC=C3C2=O",
"C1=CC=C(C=C1)C(=O)N=C2C=CC=CN2O",
"C1=CC=C2C(=C1)NC(=O)C3N2C=CC=CO3",
"C1=CC=... | [
0.09729181975126266,
0.09373576194047928,
0.09160863608121872,
0.09070561826229095,
0.09022209793329239,
0.0894971489906311,
0.08883121609687805,
0.08847430348396301,
0.08749604225158691,
0.08734488487243652,
0.08719132840633392,
0.08705446124076843,
0.08656641840934753,
0.0865357890725135... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,123 | test | O=C(O)c1nc2ccccc2nc1C1CC1 | [M+H]+ | null | null | 215.0815 | 20 | null | null | 4,014 | 4,303 | 0.064215 | C1=CC=C2C(=C1)C=CC3=C2ONC3C(=O)N | 0.174081 | [
"C1=CC=C2C(=C1)C=CC3=C2ONC3C(=O)N",
"C1C(=CC2=C3N1C=COC3=CC=C2)C(=O)N",
"C1=CC(=C2C(=C1)OC3=C(O2)C=CC(=C3)N)N",
"C1=CC=C2C(=C1)C(N3C2=CN=C3)CC(=O)O",
"C1=CC=C2C(=C1)OC3=C(O2)C=C(C(=C3)N)N",
"C1C2=C3C(=CC=C2)OC=CN3C=C1C(=O)N",
"C1=CC2=C(C=C1N)OC3=C(O2)C=CC(=C3)N",
"C1C=C2C3CC2C3=C1N4C=CC(=N4)C(=O)O",
... | [
0.17408064007759094,
0.17236167192459106,
0.17209546267986298,
0.17209485173225403,
0.17072910070419312,
0.169271320104599,
0.16832759976387024,
0.1678234338760376,
0.1677154302597046,
0.16709381341934204,
0.16689766943454742,
0.1664234846830368,
0.16600415110588074,
0.16595613956451416,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,124 | test | O=C(O)c1nc2ccccc2nc1C1CC1 | [M+H]+ | null | null | 215.0815 | 20 | null | null | 3,971 | 4,303 | 0.059967 | C1=CC(=C2C(=C1)OC3=C(O2)C=CC(=C3)N)N | 0.159794 | [
"C1=CC(=C2C(=C1)OC3=C(O2)C=CC(=C3)N)N",
"C1=CC=C2C(=C1)C=CC3=C2ONC3C(=O)N",
"C1=CC=C2C(=C1)C(N3C2=CN=C3)CC(=O)O",
"C1=CC=C2C(=C1)OC3=C(O2)C=C(C(=C3)N)N",
"C1=CC=C2C(=C1)C3C=CN(C=C3N2)C(=O)O",
"C1=CC2=C(C=C1N)OC3=C(O2)C=CC(=C3)N",
"C1C(=CC2=C3N1C=COC3=CC=C2)C(=O)N",
"C1=CC=C2C(=C1)OC3=C(O2)C(=C(C=C3)N)... | [
0.1597936451435089,
0.15977028012275696,
0.1573576182126999,
0.1568121761083603,
0.15436194837093353,
0.15423083305358887,
0.15388919413089752,
0.15312430262565613,
0.15259331464767456,
0.15186208486557007,
0.1518213301897049,
0.15151162445545197,
0.15142686665058136,
0.15101836621761322,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,125 | test | O=C(O)c1nc2ccccc2nc1C1CC1 | [M+H]+ | null | null | 215.0815 | 60 | null | null | 3,475 | 4,303 | 0.078306 | C1C2=CC=CC=C2CN1C(=O)C3=CC=NO3 | 0.140627 | [
"C1C2=CC=CC=C2CN1C(=O)C3=CC=NO3",
"C1C2=C(C3=C(N1)C=C(C=C3)C(=O)N)OC=C2",
"C1C2=C(CO1)N(N=C2C=O)C3=CC=CC=C3",
"C1C2=C(CO1)C=C(C=C2)C(=O)C3=CC=NN3",
"C1C2=C(CN1C(=O)C3=COC=C3)N=CC=C2",
"C1C2=C3C(=CC=C2)OC=CN3C=C1C(=O)N",
"C1C2=C(CN1C(=O)C3=CC=CO3)N=CC=C2",
"C1C=C(C2=C3C1C(=O)NC(=O)C3=CC=C2)N",
"C1CN(... | [
0.14062726497650146,
0.13797013461589813,
0.13699021935462952,
0.13674089312553406,
0.13666976988315582,
0.1356198638677597,
0.1353568732738495,
0.13486340641975403,
0.1335001289844513,
0.1332639753818512,
0.13322710990905762,
0.13308031857013702,
0.13246376812458038,
0.13210533559322357,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,126 | test | O=C(O)c1nc2ccccc2nc1C1CC1 | [M+H]+ | null | null | 215.0815 | 30 | null | null | 600 | 4,303 | 0.09327 | C1=CC2N(C=C1)C(=O)C3=C(O2)C=CC(=C3)N | 0.121456 | [
"C1=CC2N(C=C1)C(=O)C3=C(O2)C=CC(=C3)N",
"C1=CC=C2C(=C1)NC(=O)C3N2C=CC=CO3",
"C1=CC=C(C=C1)C(=O)NN=CC2=COC=C2",
"C1=CC(=C2C(=C1)OC3=C(O2)C=CC(=C3)N)N",
"C1=CC=C2C(=C1)C(N3C2=CN=C3)CC(=O)O",
"C1C2=C(CO1)C=C(C=C2)C(=O)C3=CC=NN3",
"C1C2=C(CO1)N(N=C2C=O)C3=CC=CC=C3",
"C1=CC=C(C=C1)N2C3C=CC=CN3OC2=O",
"C1... | [
0.12145571410655975,
0.11645673960447311,
0.11645655333995819,
0.11645186692476273,
0.11577185988426208,
0.11314906179904938,
0.1126977875828743,
0.11220543831586838,
0.1119927167892456,
0.11166860163211823,
0.11130429804325104,
0.11109962314367294,
0.11071120947599411,
0.1106908842921257,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,127 | test | O=C(O)c1nc2ccccc2nc1C1CC1 | [M+H]+ | null | null | 215.0815 | 20 | null | null | 902 | 4,303 | 0.085176 | C1=CC=C(C=C1)C(=O)NN=CC2=COC=C2 | 0.116498 | [
"C1=CC=C(C=C1)C(=O)NN=CC2=COC=C2",
"C1=CC2N(C=C1)C(=O)C3=C(O2)C=CC(=C3)N",
"C1=CC(=C2C(=C1)OC3=C(O2)C=CC(=C3)N)N",
"C1=CC=C2C(=C1)NC(=O)C3N2C=CC=CO3",
"C1=CC=C2C(=C1)C(N3C2=CN=C3)CC(=O)O",
"C1=CC=C(C=C1)ON(C=O)C2=CC=CC=N2",
"C1=CC=C(C=C1)OC(=O)C2=NC(=CC=C2)N",
"C1C2=C(C=CC(=C2)C(=O)NO)C3=CC=CN31",
"... | [
0.11649772524833679,
0.11520153284072876,
0.11281348019838333,
0.11145908385515213,
0.10981755703687668,
0.10930803418159485,
0.1084941178560257,
0.10797105729579926,
0.10724028199911118,
0.10665079206228256,
0.10631456226110458,
0.10622303932905197,
0.10526809841394424,
0.1052588522434234... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,128 | test | O=C(O)c1cc(Nc2ccncc2)ccc1 | [M+H]+ | null | null | 215.0815 | 20 | null | null | 4,242 | 4,303 | -0.010911 | C1=CC=C2C(=C1)OC3=C(O2)C=C(C(=C3)N)N | 0.170524 | [
"C1=CC=C2C(=C1)OC3=C(O2)C=C(C(=C3)N)N",
"C1=CC(=C2C(=C1)OC3=C(O2)C=CC(=C3)N)N",
"C1C(=CC2=C3N1C=COC3=CC=C2)C(=O)N",
"C1=CC=C2C(=C1)C=CC3=C2ONC3C(=O)N",
"C1=CC=C2C(=C1)OC3=C(C=CC(=C3O2)N)N",
"C1=CC=C2C(=C1)C(N3C2=CN=C3)CC(=O)O",
"C1=CC=C2C(=C1)C3=C(N2)N(C=C3)CC(=O)O",
"C1=CC=C2C(=C1)C3C=CN(C=C3N2)C(=O)... | [
0.17052432894706726,
0.1699453890323639,
0.16973266005516052,
0.16883087158203125,
0.16845262050628662,
0.16816306114196777,
0.16466563940048218,
0.16458606719970703,
0.16432680189609528,
0.16362610459327698,
0.1630360186100006,
0.16235476732254028,
0.16113916039466858,
0.16104429960250854... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,129 | test | O=C(O)c1cc(Nc2ccncc2)ccc1 | [M+H]+ | null | null | 215.0815 | 20 | null | null | 4,057 | 4,303 | 0.012025 | C1=CC=C2C(=C1)C(N3C2=CN=C3)CC(=O)O | 0.178762 | [
"C1=CC=C2C(=C1)C(N3C2=CN=C3)CC(=O)O",
"C1=CC=C2C(=C1)C=CC3=C2ONC3C(=O)N",
"C1C(=CC2=C3N1C=COC3=CC=C2)C(=O)N",
"C1=CC=C2C(=C1)C3C=CN(C=C3N2)C(=O)O",
"C1=CC=C2C(=C1)C3=C(N2)N(C=C3)CC(=O)O",
"C1=CC=C2C(=C1)OC3=C(O2)C=C(C(=C3)N)N",
"C1=CC(=C2C(=C1)OC3=C(O2)C=CC(=C3)N)N",
"C1=CC2=C3C(=CC(O3)CC(=O)N)N=C2C=C... | [
0.17876166105270386,
0.17820745706558228,
0.17721223831176758,
0.1754249930381775,
0.17326126992702484,
0.17159809172153473,
0.1711360216140747,
0.17011408507823944,
0.16968503594398499,
0.169407919049263,
0.16911761462688446,
0.16874685883522034,
0.16837505996227264,
0.16808032989501953,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,130 | test | O=C(O)c1cc(Nc2ccncc2)ccc1 | [M+H]+ | null | null | 215.0815 | 60 | null | null | 4,111 | 4,303 | 0.02955 | C1=CC=C(C=C1)C(=O)NN=CC2=COC=C2 | 0.158129 | [
"C1=CC=C(C=C1)C(=O)NN=CC2=COC=C2",
"C1=CC(=C2C(=C1)OC3=C(O2)C=CC(=C3)N)N",
"C1=COC(=C1)N2C=NC3=C2C=CC(=C3)CO",
"C1C(=CC2=C(O1)C=CC(=C2)O)N3C=CN=C3",
"C1C(=NC2=C(O1)C=CC(=C2)N)C3=CC=CO3",
"C1C=C2C(=CN1C3=CC(=CC=C3)O)C=NO2",
"C1C2=C3C(=CC=C2)OC=CN3C=C1C(=O)N",
"C1COC(=N1)C2=CC=CC(=C2)C3=NC=CO3",
"C1=C... | [
0.1581287980079651,
0.1471708118915558,
0.1444588303565979,
0.14426031708717346,
0.14314186573028564,
0.1417989581823349,
0.14143231511116028,
0.14134955406188965,
0.14117996394634247,
0.14103147387504578,
0.14101776480674744,
0.14082196354866028,
0.14071619510650635,
0.1400630623102188,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,131 | test | O=C(O)c1cc(Nc2ccncc2)ccc1 | [M+H]+ | null | null | 215.0815 | 20 | null | null | 1 | 4,303 | 0.084959 | O=C(O)c1cc(Nc2ccncc2)ccc1 | 0.084959 | [
"O=C(O)c1cc(Nc2ccncc2)ccc1",
"C1=CC2N(C=C1)C(=O)C3=C(O2)C=CC(=C3)N",
"CC1=CC(=O)N2N1C(=O)CC3=CC=CC=C32",
"C1=CC=C(C=C1)C(=O)CC(=O)N2C=CN=C2",
"C1=CC=C(C=C1)C(=O)CN2C(=O)C=CC=N2",
"C1C(N2C(=CN=C2O1)C=O)C3=CC=CC=C3",
"C1=CC=C(C=C1)CN2C(=O)C3=CC3C(=O)N2",
"C1CC(C1)(C2=C3C(=CC=C2)N=CO3)N=C=O",
"C1=CC=C(... | [
0.08495881408452988,
0.07579803466796875,
0.07377747446298599,
0.07340405881404877,
0.0725361555814743,
0.07208862900733948,
0.07156286388635635,
0.07111619412899017,
0.07077867537736893,
0.07063381373882294,
0.07033155858516693,
0.07016782462596893,
0.07008439302444458,
0.0699550434947013... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,132 | test | O=C(O)c1cc(Nc2ccncc2)ccc1 | [M+H]+ | null | null | 215.0815 | 60 | null | null | 4,090 | 4,303 | 0.031737 | C1=CC=C(C=C1)C(=O)NN=CC2=COC=C2 | 0.15568 | [
"C1=CC=C(C=C1)C(=O)NN=CC2=COC=C2",
"C1=CC(=C2C(=C1)OC3=C(O2)C=CC(=C3)N)N",
"C1=COC(=C1)N2C=NC3=C2C=CC(=C3)CO",
"C1C(=CC2=C(O1)C=CC(=C2)O)N3C=CN=C3",
"C1C(=NC2=C(O1)C=CC(=C2)N)C3=CC=CO3",
"C1=CC=C(C=C1)OC(=O)C2=CC(=NC=C2)N",
"C1=CC=C(C=C1)C(=O)ON2C=CC=CC2=N",
"C1C=C2C(=CN1C3=CC(=CC=C3)O)C=NO2",
"C1=C... | [
0.1556803435087204,
0.14377005398273468,
0.14088629186153412,
0.1408192664384842,
0.13963571190834045,
0.13892212510108948,
0.13863083720207214,
0.13852810859680176,
0.13845719397068024,
0.13777025043964386,
0.1377120316028595,
0.13764025270938873,
0.13714584708213806,
0.13651986420154572,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,133 | test | O=C(O)c1cc(Nc2ccncc2)ccc1 | [M+H]+ | null | null | 215.0815 | 20 | null | null | 1 | 4,303 | 0.085328 | O=C(O)c1cc(Nc2ccncc2)ccc1 | 0.085328 | [
"O=C(O)c1cc(Nc2ccncc2)ccc1",
"C1=CC2N(C=C1)C(=O)C3=C(O2)C=CC(=C3)N",
"CC1=CC(=O)N2N1C(=O)CC3=CC=CC=C32",
"C1=CC=C(C=C1)C(=O)CC(=O)N2C=CN=C2",
"C1=CC=C(C=C1)C(=O)CN2C(=O)C=CC=N2",
"C1C(N2C(=CN=C2O1)C=O)C3=CC=CC=C3",
"C1=CC=C(C=C1)CN2C(=O)C3=CC3C(=O)N2",
"C1CC(C1)(C2=C3C(=CC=C2)N=CO3)N=C=O",
"C1=CC=C(... | [
0.08532795310020447,
0.07508646696805954,
0.0730694979429245,
0.07297024875879288,
0.07225151360034943,
0.07158887386322021,
0.07095874100923538,
0.07040102779865265,
0.07034126669168472,
0.07010625302791595,
0.06979555636644363,
0.0697672963142395,
0.06968740373849869,
0.06948299705982208... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,134 | test | O=C(O)c1ccc(Nc2cnccc2)cc1 | [M+H]+ | null | null | 215.0815 | 20 | null | null | 4,041 | 4,303 | 0.0534 | C1C(=CC2=C3N1C=COC3=CC=C2)C(=O)N | 0.202858 | [
"C1C(=CC2=C3N1C=COC3=CC=C2)C(=O)N",
"C1=CC=C2C(=C1)C(N3C2=CN=C3)CC(=O)O",
"C1=CC=C2C(=C1)C3=C(N2)N(C=C3)CC(=O)O",
"C1=CC=C2C(=C1)C=CC3=C2ONC3C(=O)N",
"C1=CC2=C3C(=CC(O3)CC(=O)N)N=C2C=C1",
"CC1=C2C(=CC=C1)C3=C(N2)NC(=C3)C(=O)O",
"C1=CC=C2C(=C1)C3C=CN(C=C3N2)C(=O)O",
"C1CC1C2=NC3=C(O2)C=CC(=C3)CN=C=O",
... | [
0.20285849273204803,
0.1982249915599823,
0.19657808542251587,
0.19647425413131714,
0.19527603685855865,
0.19358816742897034,
0.19327136874198914,
0.1900944709777832,
0.1896381378173828,
0.18903878331184387,
0.18845392763614655,
0.18835237622261047,
0.18835046887397766,
0.18714451789855957,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,135 | test | O=C(O)c1ccc(Nc2cnccc2)cc1 | [M+H]+ | null | null | 215.0815 | 20 | null | null | 4,037 | 4,303 | 0.056812 | C1C(=CC2=C3N1C=COC3=CC=C2)C(=O)N | 0.197461 | [
"C1C(=CC2=C3N1C=COC3=CC=C2)C(=O)N",
"C1=CC=C2C(=C1)C(N3C2=CN=C3)CC(=O)O",
"C1=CC=C2C(=C1)C3=C(N2)N(C=C3)CC(=O)O",
"C1=CC=C2C(=C1)C=CC3=C2ONC3C(=O)N",
"C1=CC2=C3C(=CC(O3)CC(=O)N)N=C2C=C1",
"C1=CC=C2C(=C1)C3C=CN(C=C3N2)C(=O)O",
"CC1=C2C(=CC=C1)C3=C(N2)NC(=C3)C(=O)O",
"C1CC1C2=NC3=C(O2)C=CC(=C3)CN=C=O",
... | [
0.19746053218841553,
0.19479869306087494,
0.1927369236946106,
0.1923590749502182,
0.19110962748527527,
0.1899523288011551,
0.18970778584480286,
0.1870153248310089,
0.18636852502822876,
0.18602581322193146,
0.18560902774333954,
0.18395692110061646,
0.18357113003730774,
0.18348051607608795,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,136 | test | O=C(O)c1ccc(Nc2cnccc2)cc1 | [M+H]+ | null | null | 215.0815 | 60 | null | null | 4,075 | 4,303 | 0.045997 | C1=COC(=C1)N2C=NC3=C2C=CC(=C3)CO | 0.169245 | [
"C1=COC(=C1)N2C=NC3=C2C=CC(=C3)CO",
"C1C2=C3C(=CC=C2)OC=CN3C=C1C(=O)N",
"C1C(=CC2=C(O1)C=CC(=C2)O)N3C=CN=C3",
"C1=CC=C2C(=C1)C3=C(N2)N(C=C3)CC(=O)O",
"C1C(=CC2=C3N1C=COC3=CC=C2)C(=O)N",
"C1=CC=C2C(=C1)C3=C(C(=N2)N)OC(=C3)CO",
"C1COC(=N1)C2=CC=CC(=C2)C3=NC=CO3",
"C1=CC(=C2C(=C1)OC3=C(O2)C=CC(=C3)N)N",
... | [
0.1692446768283844,
0.16791239380836487,
0.16678009927272797,
0.16600355505943298,
0.16599544882774353,
0.16569529473781586,
0.16498881578445435,
0.16479137539863586,
0.16456398367881775,
0.16453853249549866,
0.164048433303833,
0.16398319602012634,
0.16389334201812744,
0.1634431779384613,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,137 | test | O=C(O)c1ccc(Nc2cnccc2)cc1 | [M+H]+ | null | null | 215.0815 | 20 | null | null | 1 | 4,303 | 0.08801 | O=C(O)c1ccc(Nc2cnccc2)cc1 | 0.08801 | [
"O=C(O)c1ccc(Nc2cnccc2)cc1",
"C1=CC2N(C=C1)C(=O)C3=C(O2)C=CC(=C3)N",
"CC1=CC(=O)N2N1C(=O)CC3=CC=CC=C32",
"C1=CC=C(C=C1)C(=O)CC(=O)N2C=CN=C2",
"C1=CC=C(C=C1)CN2C(=O)C3=CC3C(=O)N2",
"C1C(N2C(=CN=C2O1)C=O)C3=CC=CC=C3",
"C1=CC=C(C=C1)C(=O)CN2C(=O)C=CC=N2",
"C1CC(C1)(C2=C3C(=CC=C2)N=CO3)N=C=O",
"C1CN(C(=... | [
0.08801040053367615,
0.0789303332567215,
0.07704430818557739,
0.07579661905765533,
0.0746285617351532,
0.07457470893859863,
0.07450051605701447,
0.07417255640029907,
0.07320977747440338,
0.07311000674962997,
0.07301231473684311,
0.07259401679039001,
0.07251721620559692,
0.07204259186983109... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,138 | test | O=C(O)c1ccc(Nc2cnccc2)cc1 | [M+H]+ | null | null | 215.0815 | 60 | null | null | 4,075 | 4,303 | 0.047062 | C1=COC(=C1)N2C=NC3=C2C=CC(=C3)CO | 0.168332 | [
"C1=COC(=C1)N2C=NC3=C2C=CC(=C3)CO",
"C1C2=C3C(=CC=C2)OC=CN3C=C1C(=O)N",
"C1C(=CC2=C(O1)C=CC(=C2)O)N3C=CN=C3",
"C1=CC=C2C(=C1)C3=C(N2)N(C=C3)CC(=O)O",
"C1=CC=C2C(=C1)C3=C(C(=N2)N)OC(=C3)CO",
"C1C(=CC2=C3N1C=COC3=CC=C2)C(=O)N",
"C1COC(=N1)C2=CC=CC(=C2)C3=NC=CO3",
"C1=CC(=C2C(=C1)OC3=C(O2)C=CC(=C3)N)N",
... | [
0.16833168268203735,
0.166826531291008,
0.16590189933776855,
0.16468608379364014,
0.16466106474399567,
0.1642533391714096,
0.1639990359544754,
0.16391867399215698,
0.16386282444000244,
0.1633729487657547,
0.16334113478660583,
0.16324186325073242,
0.16293427348136902,
0.16248485445976257,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,139 | test | O=C(O)c1ccc(Nc2cnccc2)cc1 | [M+H]+ | null | null | 215.0815 | 20 | null | null | 1 | 4,303 | 0.088024 | O=C(O)c1ccc(Nc2cnccc2)cc1 | 0.088024 | [
"O=C(O)c1ccc(Nc2cnccc2)cc1",
"C1=CC2N(C=C1)C(=O)C3=C(O2)C=CC(=C3)N",
"CC1=CC(=O)N2N1C(=O)CC3=CC=CC=C32",
"C1=CC=C(C=C1)C(=O)CC(=O)N2C=CN=C2",
"C1=CC=C(C=C1)CN2C(=O)C3=CC3C(=O)N2",
"C1C(N2C(=CN=C2O1)C=O)C3=CC=CC=C3",
"C1=CC=C(C=C1)C(=O)CN2C(=O)C=CC=N2",
"C1CC(C1)(C2=C3C(=CC=C2)N=CO3)N=C=O",
"C1CN(C(=... | [
0.08802404999732971,
0.07876555621623993,
0.07688244432210922,
0.07567360997200012,
0.07447132468223572,
0.07443062961101532,
0.07439453899860382,
0.07400423288345337,
0.07305975258350372,
0.07295357435941696,
0.07289272546768188,
0.07246099412441254,
0.07238692045211792,
0.071932926774024... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,140 | test | O=C(O)c1ccc(Nc2cnccc2)cc1 | [M+NH4]+ | null | null | 232.10805 | 30 | null | null | 4,036 | 4,303 | 0.034717 | C1=CC=C(C=C1)C(=O)NN=CC2=COC=C2 | 0.138283 | [
"C1=CC=C(C=C1)C(=O)NN=CC2=COC=C2",
"C1=CC(=C2C(=C1)OC3=C(O2)C=CC(=C3)N)N",
"C1=CC=C2C(=C1)OC3=C(O2)C=C(C(=C3)N)N",
"C1=CC=C2C(=C1)OC3=C(O2)C(=C(C=C3)N)N",
"C1C2=C(C=CN1C(=O)O)NC3=CC=CC=C23",
"C1C(=NC2=C(O1)C=CC(=C2)N)C3=CC=CO3",
"C1=CC=C2C(=C1)C=C(O2)C3=CC(=NO3)CN",
"C1=CC2=C(C=C1N)OC3=C(O2)C=CC(=C3)N... | [
0.13828259706497192,
0.1370633840560913,
0.12945795059204102,
0.12930911779403687,
0.12903203070163727,
0.12796813249588013,
0.127364382147789,
0.12710028886795044,
0.12645229697227478,
0.12638241052627563,
0.12559658288955688,
0.1255955994129181,
0.12437167763710022,
0.12427140027284622,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,141 | test | O=C(O)c1ccc(Nc2cnccc2)cc1 | [M+NH4]+ | null | null | 232.10805 | 30 | null | null | 3,060 | 4,303 | 0.053256 | C1=CC=C(C=C1)C(=O)NN=CC2=COC=C2 | 0.123136 | [
"C1=CC=C(C=C1)C(=O)NN=CC2=COC=C2",
"C1=CC=C(C=C1)ON(C=O)C2=CC=CC=N2",
"C1=CC=C(C=C1)OC(=O)C2=NC(=CC=C2)N",
"C1=CC(=C2C(=C1)OC3=C(O2)C=CC(=C3)N)N",
"C1=CC=C(C=C1)C(=O)NN=CC2=CC=CO2",
"C1=CC2N(C=C1)C(=O)C3=C(O2)C=CC(=C3)N",
"C1C2=C(C=CC(=C2)C(=O)NO)C3=CC=CN31",
"C1=CC=C(C=C1)NOC(=O)C2=CN=CC=C2",
"C1=C... | [
0.1231359988451004,
0.11175473779439926,
0.10959488153457642,
0.10935914516448975,
0.10629385709762573,
0.10600978136062622,
0.10583694279193878,
0.10484996438026428,
0.1047772467136383,
0.10465016216039658,
0.10366599261760712,
0.10286827385425568,
0.10250571370124817,
0.10234294831752777... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,142 | test | Cc1nnc(-c2ccc(C(=O)O)cc2)cc1 | [M+H]+ | null | null | 215.0815 | 20 | null | null | 3,218 | 4,303 | 0.103677 | C1C(=CC2=C3N1C=COC3=CC=C2)C(=O)N | 0.180958 | [
"C1C(=CC2=C3N1C=COC3=CC=C2)C(=O)N",
"C1=CC=C2C(=C1)OC3=C(O2)C=C(C(=C3)N)N",
"C1=CC=C2C(=C1)C=CC3=C2ONC3C(=O)N",
"C1=CC=C2C(=C1)C(N3C2=CN=C3)CC(=O)O",
"C1=CC(=C2C(=C1)OC3=C(O2)C=CC(=C3)N)N",
"C1=CC=C2C(=C1)C3=C(N2)N(C=C3)CC(=O)O",
"C1=CC2=C3C(=CC(O3)CC(=O)N)N=C2C=C1",
"C1=CC2=C(C=C1N)OC3=C(O2)C=CC(=C3)... | [
0.1809578239917755,
0.17698781192302704,
0.17681899666786194,
0.17537014186382294,
0.1752289980649948,
0.17458251118659973,
0.17289432883262634,
0.17270880937576294,
0.17215168476104736,
0.1721036583185196,
0.1720874309539795,
0.171476349234581,
0.17047418653964996,
0.1697758585214615,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,143 | test | Cc1nnc(-c2ccc(C(=O)O)cc2)cc1 | [M+H]+ | null | null | 215.0815 | 20 | null | null | 2,165 | 4,303 | 0.117029 | C1C(=CC2=C3N1C=COC3=CC=C2)C(=O)N | 0.188087 | [
"C1C(=CC2=C3N1C=COC3=CC=C2)C(=O)N",
"C1=CC=C2C(=C1)C=CC3=C2ONC3C(=O)N",
"C1=CC=C2C(=C1)C(N3C2=CN=C3)CC(=O)O",
"C1=CC=C2C(=C1)C3C=CN(C=C3N2)C(=O)O",
"C1=CC2=C3C(=CC(O3)CC(=O)N)N=C2C=C1",
"C1=CC=C2C(=C1)C3=C(N2)N(C=C3)CC(=O)O",
"CC1=C2C(=CC=C1)C3=C(N2)NC(=C3)C(=O)O",
"C1=CC=C2C(=C1)C=C3C(C3=N2)COC(=O)N"... | [
0.18808676302433014,
0.18604472279548645,
0.1850282847881317,
0.18447910249233246,
0.18247060477733612,
0.18102216720581055,
0.1788102388381958,
0.17734187841415405,
0.17612209916114807,
0.17599299550056458,
0.17502906918525696,
0.1749807894229889,
0.17477789521217346,
0.17459337413311005,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,144 | test | Cc1nnc(-c2ccc(C(=O)O)cc2)cc1 | [M+H]+ | null | null | 215.0815 | 60 | null | null | 3,153 | 4,303 | 0.104339 | C1C(=CC2=C3N1C=COC3=CC=C2)C(=O)N | 0.165406 | [
"C1C(=CC2=C3N1C=COC3=CC=C2)C(=O)N",
"C1C2=C3C(=CC=C2)OC=CN3C=C1C(=O)N",
"C1=CC=C2C(=C1)OC3=C(O2)C=C(C(=C3)N)N",
"C1=CC=C2C(=C1)C3=C(N2)N(C=C3)CC(=O)O",
"C1=CC(=C2C(=C1)OC3=C(O2)C=CC(=C3)N)N",
"C1=COC(=C1)CC2=NC3=C(O2)C=CC(=C3)N",
"C1=CC2=C3C(=CC(O3)CC(=O)N)N=C2C=C1",
"C1=CC=C2C(=C1)C3=C(C(=N2)N)OC(=C3... | [
0.16540619730949402,
0.16447331011295319,
0.16241085529327393,
0.16238370537757874,
0.16196347773075104,
0.16090287268161774,
0.16087555885314941,
0.16043712198734283,
0.16025778651237488,
0.15900659561157227,
0.15863856673240662,
0.15863512456417084,
0.15861131250858307,
0.158372551202774... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,145 | test | Cc1nnc(-c2ccc(C(=O)O)cc2)cc1 | [M+H]+ | null | null | 215.0815 | 20 | null | null | 867 | 4,303 | 0.050423 | C1=CC2N(C=C1)C(=O)C3=C(O2)C=CC(=C3)N | 0.078548 | [
"C1=CC2N(C=C1)C(=O)C3=C(O2)C=CC(=C3)N",
"CC1=CC(=O)N2N1C(=O)CC3=CC=CC=C32",
"C1=CC=C(C=C1)C(=O)CC(=O)N2C=CN=C2",
"C1C(N2C(=CN=C2O1)C=O)C3=CC=CC=C3",
"C1CC(C1)(C2=C3C(=CC=C2)N=CO3)N=C=O",
"C1=CC=C(C=C1)C(=O)CN2C(=O)C=CC=N2",
"C1=CC=C(C=C1)CN2C(=O)C3=CC3C(=O)N2",
"C1CN(C(=O)C2=C1C3=CC=CC=C3N2)C=O",
"C... | [
0.07854776829481125,
0.07632085680961609,
0.07525833696126938,
0.07444066554307938,
0.07418595999479294,
0.07405715435743332,
0.07378851622343063,
0.07295989990234375,
0.07289472222328186,
0.07268525660037994,
0.07227039337158203,
0.07198797911405563,
0.07170487940311432,
0.070932053029537... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,146 | test | Cc1nnc(-c2ccc(C(=O)O)cc2)cc1 | [M+H]+ | null | null | 215.0815 | 45 | null | null | 3,281 | 4,303 | 0.077122 | C1=CC(=C2C(=C1)OC3=C(O2)C=CC(=C3)N)N | 0.153352 | [
"C1=CC(=C2C(=C1)OC3=C(O2)C=CC(=C3)N)N",
"C1=CC=C2C(=C1)OC3=C(O2)C=C(C(=C3)N)N",
"C1=CC=C2C(=C1)C=CC3=C2ONC3C(=O)N",
"C1=CC=C2C(=C1)C(N3C2=CN=C3)CC(=O)O",
"C1=CC=C2C(=C1)C3C=CN(C=C3N2)C(=O)O",
"C1C(=CC2=C3N1C=COC3=CC=C2)C(=O)N",
"C1=CC2=C(C=C1N)OC3=C(O2)C=CC(=C3)N",
"C1=CC=C2C(=C1)OC3=C(O2)C(=C(C=C3)N)... | [
0.15335170924663544,
0.15125487744808197,
0.15123909711837769,
0.15065626800060272,
0.1492333561182022,
0.1473417431116104,
0.14710597693920135,
0.14675438404083252,
0.14547878503799438,
0.14517541229724884,
0.14395591616630554,
0.14385780692100525,
0.14379951357841492,
0.14355356991291046... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.