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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
504,947 | test | O=C(O)c1nn2c(C(F)F)cc(C3CC3)nc2c1 | [M-H]- | null | null | 252.05901 | 15 | null | null | 1 | 583 | 0.072961 | O=C(O)c1nn2c(C(F)F)cc(C3CC3)nc2c1 | 0.072961 | [
"O=C(O)c1nn2c(C(F)F)cc(C3CC3)nc2c1",
"C1C2C(=O)NC3=C(N2C(=O)CN1)C=C(C=C3F)F",
"C1C2C(=O)NC3=C(N2C(=O)CN1)C(=CC(=C3)F)F",
"C1CC(=O)NN=C1C(=O)NC2=C(C=CC=C2F)F",
"C1CC(=O)NN=C1C(=O)NC2=C(C=C(C=C2)F)F",
"C1CC12C(=O)N(C(=O)N2)C3=CN=C(C=C3)C(F)F",
"C1CC1(C(F)F)N2C=C3C(=CC2=O)N=CNC3=O",
"C1=CC=C(C=C1)N2C(=O)... | [
0.07296078652143478,
0.06651999801397324,
0.06383517384529114,
0.06117274612188339,
0.05947297811508179,
0.05807828903198242,
0.057566337287425995,
0.054753270000219345,
0.05451612174510956,
0.054434992372989655,
0.05432911217212677,
0.052772313356399536,
0.05174779146909714,
0.05166423320... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,948 | test | O=C(O)c1nn2c(C(F)F)cc(C3CC3)nc2c1 | [M-H]- | null | null | 252.05901 | 20 | null | null | 1 | 583 | 0.072328 | O=C(O)c1nn2c(C(F)F)cc(C3CC3)nc2c1 | 0.072328 | [
"O=C(O)c1nn2c(C(F)F)cc(C3CC3)nc2c1",
"C1C2C(=O)NC3=C(N2C(=O)CN1)C=C(C=C3F)F",
"C1C2C(=O)NC3=C(N2C(=O)CN1)C(=CC(=C3)F)F",
"C1CC(=O)NN=C1C(=O)NC2=C(C=CC=C2F)F",
"C1CC(=O)NN=C1C(=O)NC2=C(C=C(C=C2)F)F",
"C1CC1(C(F)F)N2C=C3C(=CC2=O)N=CNC3=O",
"C1CC12C(=O)N(C(=O)N2)C3=CN=C(C=C3)C(F)F",
"C1C(=CC(=O)N1)NC(=O)... | [
0.07232758402824402,
0.06798090785741806,
0.06518161296844482,
0.06361524760723114,
0.06172524020075798,
0.058348946273326874,
0.05818469077348709,
0.05662880092859268,
0.0563204400241375,
0.056067436933517456,
0.05483955144882202,
0.05444242060184479,
0.05378618463873863,
0.05358009412884... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,949 | test | O=C(O)c1nn2c(C(F)F)cc(C3CC3)nc2c1 | [M+H]+ | null | null | 254.07356 | 20 | null | null | 12 | 583 | 0.139953 | C1CC1C2=NC3=C(C=NN3C(=C2)C(F)F)C(=O)O | 0.157365 | [
"C1CC1C2=NC3=C(C=NN3C(=C2)C(F)F)C(=O)O",
"C1C(CN1C2=NC3=C(O2)C=CC(=C3)C(=O)N)(F)F",
"C1CC1(C(F)F)N2C=C3C(=CC2=O)N=CNC3=O",
"C1C2C(=O)NC3=C(N2C(=O)CN1)C(=CC(=C3)F)F",
"C1C(CN1C2=CN3C(=C(C=N3)C(=O)O)C=C2)(F)F",
"C1C(CN1C2=NC3=C(C=CC=C3O2)C(=O)N)(F)F",
"C1CC1C2=NC3=CC(=NN3C(=C2)C(F)F)C(=O)O",
"C1C2C(=O)N... | [
0.15736544132232666,
0.155506432056427,
0.1550195962190628,
0.15239167213439941,
0.14916792511940002,
0.1487542986869812,
0.14859366416931152,
0.14837400615215302,
0.14669673144817352,
0.14661861956119537,
0.14530758559703827,
0.1399526298046112,
0.13631613552570343,
0.13185852766036987,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,950 | test | O=C(O)c1nn2c(C(F)F)cc(C3CC3)nc2c1 | [M+H]+ | null | null | 254.07356 | 20 | null | null | 12 | 583 | 0.151115 | C1CC1C2=NC3=C(C=NN3C(=C2)C(F)F)C(=O)O | 0.16982 | [
"C1CC1C2=NC3=C(C=NN3C(=C2)C(F)F)C(=O)O",
"C1C(CN1C2=NC3=C(O2)C=CC(=C3)C(=O)N)(F)F",
"C1CC1(C(F)F)N2C=C3C(=CC2=O)N=CNC3=O",
"C1C2C(=O)NC3=C(N2C(=O)CN1)C(=CC(=C3)F)F",
"C1C(CN1C2=CN3C(=C(C=N3)C(=O)O)C=C2)(F)F",
"C1CC1C2=NC3=CC(=NN3C(=C2)C(F)F)C(=O)O",
"C1C(CC1(F)F)N2C3=C(C=CC(=N3)C(=O)O)C=N2",
"C1C(CN1C... | [
0.1698196977376938,
0.16811777651309967,
0.1677769422531128,
0.16300347447395325,
0.1627306044101715,
0.1620655655860901,
0.16154442727565765,
0.16066443920135498,
0.1576978862285614,
0.15684790909290314,
0.15615607798099518,
0.15111485123634338,
0.14745810627937317,
0.1437000036239624,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,951 | test | O=C(O)c1nn2c(C(F)F)cc(C3CC3)nc2c1 | [M+H]+ | null | null | 254.07356 | 30 | null | null | 1 | 583 | 0.106163 | O=C(O)c1nn2c(C(F)F)cc(C3CC3)nc2c1 | 0.106163 | [
"O=C(O)c1nn2c(C(F)F)cc(C3CC3)nc2c1",
"C1CC1(C(F)F)N2C=C3C(=CC2=O)N=CNC3=O",
"C1C2C(=O)NC3=C(N2C(=O)CN1)C(=CC(=C3)F)F",
"C1C2C(=O)NC3=C(N2C(=O)CN1)C=C(C=C3F)F",
"C1=CC=C(C=C1)N2C(=O)C=NN(C2=O)CC(F)F",
"C1CC1N2C3=CC(=C(C=C3C(=O)N(C2=O)N)F)F",
"C1CC12C(=O)N(C(=O)N2)C3=CN=CC(=C3)C(F)F",
"C1C(CC1(F)F)N2C3=... | [
0.1061633974313736,
0.09348372370004654,
0.09008785337209702,
0.0842917338013649,
0.08150884509086609,
0.0812392458319664,
0.07827010750770569,
0.07715999335050583,
0.07709008455276489,
0.07548300921916962,
0.07540643215179443,
0.07515767961740494,
0.07496709376573563,
0.07298557460308075,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,952 | test | O=C(O)c1nn2c(C(F)F)cc(C3CC3)nc2c1 | [M+H]+ | null | null | 254.07356 | 60 | null | null | 43 | 583 | 0.085361 | C1C(CN1C2=CN3C(=C(C=N3)C(=O)O)C=C2)(F)F | 0.110907 | [
"C1C(CN1C2=CN3C(=C(C=N3)C(=O)O)C=C2)(F)F",
"C1C(CN1C2=CN3C=C(N=C3C=C2)C(=O)O)(F)F",
"C1C(N2C(=NNC2=O)CO1)C3=CC(=CC(=C3)F)F",
"C1COC(CN1C(=O)C2=C(C(=NC=C2)F)F)C#N",
"C1=CC=C2C(=C1)C(=NNC2=O)C(=O)NCC(F)F",
"C1C(CN1C2=NC3=C(O2)C=CC(=C3)C(=O)N)(F)F",
"CN1C=NN(C1=O)CC(=O)C2=CC(=C(C=C2)F)F",
"CN1C(=CC(=N1)C... | [
0.110907182097435,
0.10356656461954117,
0.10043132305145264,
0.09951507300138474,
0.09582872688770294,
0.09558899700641632,
0.0953112542629242,
0.0940583124756813,
0.09248125553131104,
0.09235997498035431,
0.09222828596830368,
0.09203436225652695,
0.09179240465164185,
0.0914999395608902,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,953 | test | O=C(O)c1nn2c(C(F)F)cc(C3CC3)nc2c1 | [M+H]+ | null | null | 254.07356 | 20 | null | null | 1 | 583 | 0.095347 | O=C(O)c1nn2c(C(F)F)cc(C3CC3)nc2c1 | 0.095347 | [
"O=C(O)c1nn2c(C(F)F)cc(C3CC3)nc2c1",
"C1CC1(C(F)F)N2C=C3C(=CC2=O)N=CNC3=O",
"C1=CC=C(C=C1)N2C(=O)C=NN(C2=O)CC(F)F",
"C1C2C(=O)NC3=C(N2C(=O)CN1)C(=CC(=C3)F)F",
"C1=CC2=C(C=CC(=O)N2)C=C1C(C(=O)NN)(F)F",
"C1C2C(=O)NC3=C(N2C(=O)CN1)C=C(C=C3F)F",
"C1=CC(=CC=C1C2=CC(=O)NN2)NC(=O)C(F)F",
"C1=CC2=C(C=CC=N2)C(... | [
0.0953466147184372,
0.07771719992160797,
0.07594729214906693,
0.07363898307085037,
0.0699114054441452,
0.06766136735677719,
0.0676293596625328,
0.0663653016090393,
0.06376546621322632,
0.06330683827400208,
0.06326102465391159,
0.06090930104255676,
0.06058001518249512,
0.06033201143145561,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,954 | test | O=C(O)c1c2nc(C3CC3)cc(C(F)F)n2nc1 | [M+H-H2O]+ | null | null | 236.063 | 45 | null | null | 11 | 583 | 0.11983 | C1C(CN1C2=CN3C(=C(C=N3)C(=O)O)C=C2)(F)F | 0.136637 | [
"C1C(CN1C2=CN3C(=C(C=N3)C(=O)O)C=C2)(F)F",
"C1C2C(=O)NC3=C(N2C(=O)CN1)C=C(C=C3F)F",
"C1C(CN1C2=CN3C=C(N=C3C=C2)C(=O)O)(F)F",
"C1C2C(=O)NC3=C(N2C(=O)CN1)C(=CC(=C3)F)F",
"C1C(CN1C2=NC3=C(O2)C=CC(=C3)C(=O)N)(F)F",
"C1CC1(C(F)F)N2C=C3C(=CC2=O)N=CNC3=O",
"C1CC1C2=NC3=C(C=NN3C(=C2)C(F)F)C(=O)O",
"C1C(CN1C2=... | [
0.13663659989833832,
0.13618536293506622,
0.13611607253551483,
0.1338033825159073,
0.13301634788513184,
0.132180854678154,
0.12868033349514008,
0.12570062279701233,
0.12482789158821106,
0.12252785265445709,
0.11982997506856918,
0.11971670389175415,
0.11885868012905121,
0.11779206991195679,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,955 | test | O=C(O)c1c2nc(C3CC3)cc(C(F)F)n2nc1 | [M+H-H2O]+ | null | null | 236.063 | 45 | null | null | 7 | 583 | 0.100561 | C1C(CN1C2=CN3C(=C(C=N3)C(=O)O)C=C2)(F)F | 0.111616 | [
"C1C(CN1C2=CN3C(=C(C=N3)C(=O)O)C=C2)(F)F",
"C1C(CN1C2=CN3C=C(N=C3C=C2)C(=O)O)(F)F",
"C1C2C(=O)NC3=C(N2C(=O)CN1)C=C(C=C3F)F",
"C1C2C(=O)NC3=C(N2C(=O)CN1)C(=CC(=C3)F)F",
"C1CC1(C(F)F)N2C=C3C(=CC2=O)N=CNC3=O",
"C1C(CN1C2=NC3=C(O2)C=CC(=C3)C(=O)N)(F)F",
"O=C(O)c1c2nc(C3CC3)cc(C(F)F)n2nc1",
"C1CC1C2=NC3=C(... | [
0.11161566525697708,
0.11030169576406479,
0.10809168219566345,
0.10591115057468414,
0.1048285961151123,
0.10409644991159439,
0.10056062042713165,
0.09758699685335159,
0.09708485752344131,
0.09641386568546295,
0.0946243405342102,
0.09447422623634338,
0.09423964470624924,
0.09422142058610916... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,956 | test | O=C(O)c1c2nc(C3CC3)cc(C(F)F)n2nc1 | [M+H-H2O]+ | null | null | 236.063 | 20 | null | null | 2 | 583 | 0.073832 | C1C2C(=O)NC3=C(N2C(=O)CN1)C=C(C=C3F)F | 0.076983 | [
"C1C2C(=O)NC3=C(N2C(=O)CN1)C=C(C=C3F)F",
"O=C(O)c1c2nc(C3CC3)cc(C(F)F)n2nc1",
"C1C2C(=O)NC3=C(N2C(=O)CN1)C(=CC(=C3)F)F",
"C1CC1(C(F)F)N2C=C3C(=CC2=O)N=CNC3=O",
"C1=CC2=C(C=CC(=O)N2)C=C1C(C(=O)NN)(F)F",
"C1CC(=O)NN=C1C(=O)NC2=C(C=CC=C2F)F",
"C1=CC2=C(C=CC=N2)C(=C1)OC(C(=O)NN)(F)F",
"C1CC1N2C3=CC(=C(C=C... | [
0.07698331773281097,
0.07383249700069427,
0.07082314044237137,
0.0659787654876709,
0.06585276871919632,
0.06158945709466934,
0.0595596581697464,
0.0592181459069252,
0.05580080300569534,
0.055177196860313416,
0.05502711609005928,
0.05463748052716255,
0.05412391200661659,
0.05348151177167892... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,957 | test | O=C(O)c1c2nc(C3CC3)cc(C(F)F)n2nc1 | [M+H-H2O]+ | null | null | 236.063 | 60 | null | null | 29 | 583 | 0.083194 | C1=CC=C2C(=C1)C(=NNC2=O)C(=O)NCC(F)F | 0.092818 | [
"C1=CC=C2C(=C1)C(=NNC2=O)C(=O)NCC(F)F",
"C1CC(=O)NN=C1C(=O)NC2=CC(=C(C=C2)F)F",
"C1COC(CN1C(=O)C2=C(C(=NC=C2)F)F)C#N",
"CN1C=NN(C1=O)CC(=O)C2=CC(=C(C=C2)F)F",
"CC1=CC(=NO1)CNC(=O)C2=C(C(=NC=C2)F)F",
"C1CC(=O)NN=C1C(=O)NC2=C(C=CC(=C2)F)F",
"C1C(CN1C2=CN3C(=C(C=N3)C(=O)O)C=C2)(F)F",
"C1CC(=O)NN=C1C(=O)N... | [
0.09281758964061737,
0.09280464053153992,
0.09211063385009766,
0.09173266589641571,
0.09128855913877487,
0.09036626666784286,
0.09029629826545715,
0.08920425921678543,
0.08901998400688171,
0.08899246901273727,
0.08876766264438629,
0.08803199231624603,
0.08781050890684128,
0.087327845394611... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,958 | test | O=C(O)c1c2nc(C3CC3)cc(C(F)F)n2nc1 | [M+H-H2O]+ | null | null | 236.063 | 45 | null | null | 4 | 583 | 0.10034 | C1C2C(=O)NC3=C(N2C(=O)CN1)C=C(C=C3F)F | 0.101522 | [
"C1C2C(=O)NC3=C(N2C(=O)CN1)C=C(C=C3F)F",
"C1C(CN1C2=CN3C(=C(C=N3)C(=O)O)C=C2)(F)F",
"C1C(CN1C2=CN3C=C(N=C3C=C2)C(=O)O)(F)F",
"O=C(O)c1c2nc(C3CC3)cc(C(F)F)n2nc1",
"C1C2C(=O)NC3=C(N2C(=O)CN1)C(=CC(=C3)F)F",
"C1CC1(C(F)F)N2C=C3C(=CC2=O)N=CNC3=O",
"C1C(CN1C2=NC3=C(O2)C=CC(=C3)C(=O)N)(F)F",
"C1CC1C2=NC3=C(... | [
0.101521797478199,
0.10138840228319168,
0.10088524222373962,
0.10033977031707764,
0.09777266532182693,
0.09766991436481476,
0.09378513693809509,
0.08904518187046051,
0.08902738243341446,
0.0876874178647995,
0.08737261593341827,
0.08728323876857758,
0.0856456533074379,
0.0846157819032669,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,959 | test | O=C(O)c1c2nc(C3CC3)cc(C(F)F)n2nc1 | [M+H]+ | null | null | 254.07356 | 20 | null | null | 22 | 583 | 0.134574 | C1CC1C2=NC3=C(C=NN3C(=C2)C(F)F)C(=O)O | 0.169912 | [
"C1CC1C2=NC3=C(C=NN3C(=C2)C(F)F)C(=O)O",
"C1C(CN1C2=NC3=C(O2)C=CC(=C3)C(=O)N)(F)F",
"C1C2C(=O)NC3=C(N2C(=O)CN1)C(=CC(=C3)F)F",
"C1CC1(C(F)F)N2C=C3C(=CC2=O)N=CNC3=O",
"C1C2C(=O)NC3=C(N2C(=O)CN1)C=C(C=C3F)F",
"C1C(CN1C2=NC3=C(C=CC=C3O2)C(=O)N)(F)F",
"C1C(CN1C2=CN3C(=C(C=N3)C(=O)O)C=C2)(F)F",
"C1CC1C2=NC... | [
0.1699119210243225,
0.1674426943063736,
0.16198840737342834,
0.16186119616031647,
0.16167032718658447,
0.15908285975456238,
0.15846019983291626,
0.15837818384170532,
0.1571296751499176,
0.15604549646377563,
0.15200114250183105,
0.14864683151245117,
0.14262540638446808,
0.14193078875541687,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,960 | test | O=C(O)c1c2nc(C3CC3)cc(C(F)F)n2nc1 | [M+H]+ | null | null | 254.07356 | 20 | null | null | 18 | 583 | 0.137129 | C1CC1C2=NC3=C(C=NN3C(=C2)C(F)F)C(=O)O | 0.171931 | [
"C1CC1C2=NC3=C(C=NN3C(=C2)C(F)F)C(=O)O",
"C1C(CN1C2=NC3=C(O2)C=CC(=C3)C(=O)N)(F)F",
"C1CC1(C(F)F)N2C=C3C(=CC2=O)N=CNC3=O",
"C1C(CN1C2=NC3=C(C=CC=C3O2)C(=O)N)(F)F",
"C1CC1C2=NC3=CC(=NN3C(=C2)C(F)F)C(=O)O",
"C1C2C(=O)NC3=C(N2C(=O)CN1)C(=CC(=C3)F)F",
"C1CC1N2C3=CC(=C(C=C3C(=O)N(C2=O)N)F)F",
"C1C(CC1(F)F)... | [
0.1719311624765396,
0.1647489219903946,
0.16039900481700897,
0.15911343693733215,
0.15819692611694336,
0.1576492190361023,
0.15642178058624268,
0.15593838691711426,
0.15542441606521606,
0.15029092133045197,
0.14995478093624115,
0.14822421967983246,
0.14412552118301392,
0.14114347100257874,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,961 | test | O=C(O)c1c2nc(C3CC3)cc(C(F)F)n2nc1 | [M+H]+ | null | null | 254.07356 | 60 | null | null | 14 | 583 | 0.116354 | C1C(CN1C2=CN3C(=C(C=N3)C(=O)O)C=C2)(F)F | 0.140233 | [
"C1C(CN1C2=CN3C(=C(C=N3)C(=O)O)C=C2)(F)F",
"C1C(CN1C2=CN3C=C(N=C3C=C2)C(=O)O)(F)F",
"C1C(CN1C2=NC3=C(O2)C=CC(=C3)C(=O)N)(F)F",
"C1CC1(C(F)F)N2C=C3C(=CC2=O)N=CNC3=O",
"C1C2C(=O)NC3=C(N2C(=O)CN1)C=C(C=C3F)F",
"C1CC1C2=NC3=C(C=NN3C(=C2)C(F)F)C(=O)O",
"C1C2C(=O)NC3=C(N2C(=O)CN1)C(=CC(=C3)F)F",
"C1CC1C2=NC... | [
0.14023253321647644,
0.13606908917427063,
0.13475382328033447,
0.12929339706897736,
0.12882429361343384,
0.12879860401153564,
0.12804646790027618,
0.12626618146896362,
0.12524953484535217,
0.11959576606750488,
0.11946756392717361,
0.11846813559532166,
0.11703543365001678,
0.116353549063205... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,962 | test | O=C(O)c1c2nc(C3CC3)cc(C(F)F)n2nc1 | [M+H]+ | null | null | 254.07356 | 20 | null | null | 1 | 583 | 0.08985 | O=C(O)c1c2nc(C3CC3)cc(C(F)F)n2nc1 | 0.08985 | [
"O=C(O)c1c2nc(C3CC3)cc(C(F)F)n2nc1",
"C1CC1(C(F)F)N2C=C3C(=CC2=O)N=CNC3=O",
"C1C2C(=O)NC3=C(N2C(=O)CN1)C(=CC(=C3)F)F",
"C1C2C(=O)NC3=C(N2C(=O)CN1)C=C(C=C3F)F",
"C1=CC2=C(C=CC(=O)N2)C=C1C(C(=O)NN)(F)F",
"C1=CC=C(C=C1)N2C(=O)C=NN(C2=O)CC(F)F",
"C1CC1N2C3=CC(=C(C=C3C(=O)N(C2=O)N)F)F",
"C1=CC2=C(C=CC=N2)C... | [
0.08984992653131485,
0.0785297304391861,
0.07493513077497482,
0.07077997177839279,
0.06821341812610626,
0.06756766885519028,
0.06715869158506393,
0.06426732242107391,
0.06320656836032867,
0.06289230287075043,
0.06250548362731934,
0.06127370893955231,
0.0612386018037796,
0.06114505603909492... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,963 | test | O=C(O)c1c2nc(C3CC3)cc(C(F)F)n2nc1 | [M+H]+ | null | null | 254.07356 | 60 | null | null | 14 | 583 | 0.115853 | C1C(CN1C2=CN3C(=C(C=N3)C(=O)O)C=C2)(F)F | 0.138932 | [
"C1C(CN1C2=CN3C(=C(C=N3)C(=O)O)C=C2)(F)F",
"C1C(CN1C2=CN3C=C(N=C3C=C2)C(=O)O)(F)F",
"C1C(CN1C2=NC3=C(O2)C=CC(=C3)C(=O)N)(F)F",
"C1CC1(C(F)F)N2C=C3C(=CC2=O)N=CNC3=O",
"C1C2C(=O)NC3=C(N2C(=O)CN1)C=C(C=C3F)F",
"C1CC1C2=NC3=C(C=NN3C(=C2)C(F)F)C(=O)O",
"C1C2C(=O)NC3=C(N2C(=O)CN1)C(=CC(=C3)F)F",
"C1CC1C2=NC... | [
0.13893233239650726,
0.1350068598985672,
0.13324372470378876,
0.1282079815864563,
0.1281084418296814,
0.12728697061538696,
0.12709921598434448,
0.12485869973897934,
0.12394246459007263,
0.11844868212938309,
0.1180151030421257,
0.11728305369615555,
0.11617500334978104,
0.11585299670696259,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,964 | test | Cn1cncc1-c1c(C(=O)O)ccc(F)c1 | [M-H]- | null | null | 219.05753 | 20 | null | null | 9 | 1,519 | 0.136286 | C1CC(=O)C(=C1O)N=NC2=CC=C(C=C2)F | 0.143803 | [
"C1CC(=O)C(=C1O)N=NC2=CC=C(C=C2)F",
"C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F",
"C1CC(=O)C(=C1O)N=NC2=CC(=CC=C2)F",
"C=CCN1C(=O)OC(=N1)C2=CC=C(C=C2)F",
"C1CN(C(=O)OC1)C2=CC(=C(C=C2)F)C#N",
"C1=CC(=CC(=C1)F)N2C(=O)C=C(N2)CC=O",
"C1C(C2=C(O1)C=CC(=C2)F)NC(=O)CC#N",
"C1CN(OC1)C(=O)C2=CC(=C(C=C2)F)C#N",
"Cn1cncc1... | [
0.14380253851413727,
0.1416260153055191,
0.13950204849243164,
0.13840115070343018,
0.13800160586833954,
0.13785114884376526,
0.13747480511665344,
0.13692215085029602,
0.13628551363945007,
0.1361818015575409,
0.13605520129203796,
0.1355338990688324,
0.13474002480506897,
0.13433930277824402,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,965 | test | Cn1cncc1-c1c(C(=O)O)ccc(F)c1 | [M-H]- | null | null | 219.05753 | 20 | null | null | 24 | 1,519 | 0.123693 | C1CNC(=O)C2=C1C3=CC(=C(C=C3N2)F)O | 0.130203 | [
"C1CNC(=O)C2=C1C3=CC(=C(C=C3N2)F)O",
"C1CC1N2C(=O)C3=C(C=CC=C3F)NC2=O",
"C1CC2(C3=C1C=C(C=C3)F)C(=O)N=C(O2)N",
"C1CC(=O)C(=C1O)N=NC2=CC=C(C=C2)F",
"C1C(C1C(=O)O)C2=NC3=C(N2)C=C(C=C3)F",
"C1CC1C2=NC(=NO2)C3=CC(=C(C=C3)O)F",
"C1CC1N2C(=O)C3=C(C=CC(=C3)F)NC2=O",
"C1CC2(C3=C1C(=CC=C3)F)C(=O)N=C(O2)N",
"... | [
0.1302027404308319,
0.129676952958107,
0.12944158911705017,
0.12834292650222778,
0.12805280089378357,
0.12796369194984436,
0.12769711017608643,
0.12683166563510895,
0.12680253386497498,
0.12671199440956116,
0.1266678273677826,
0.12588432431221008,
0.125776469707489,
0.125733882188797,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,966 | test | Cn1cncc1-c1c(C(=O)O)ccc(F)c1 | [M-H]- | null | null | 219.05753 | 60 | null | null | 41 | 1,519 | 0.141611 | C1=COC(=C1)CNC(=O)C2=CC(=NC=C2)F | 0.156666 | [
"C1=COC(=C1)CNC(=O)C2=CC(=NC=C2)F",
"C1=CC=C(C=C1)CN2C(=O)C(=CNC2=O)F",
"CN1C(=O)C=CC(=N1)OC2=CC=CC=C2F",
"C1=COC(=C1)CC(=O)NC2=C(C=NC=C2)F",
"C1CC(=O)C(=C1O)N=NC2=CC=C(C=C2)F",
"C1=CNC(=O)C(=C1)OCC2=CC(=NC=C2)F",
"C1=COC(=C1)CNC(=O)C2=C(C=NC=C2)F",
"C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F",
"CNC(=O)C1=CC(=N... | [
0.1566655933856964,
0.1527235507965088,
0.1524772047996521,
0.15210722386837006,
0.151358962059021,
0.15054067969322205,
0.15048803389072418,
0.14909975230693817,
0.14884886145591736,
0.14773038029670715,
0.14760765433311462,
0.14759321510791779,
0.14752401411533356,
0.14726659655570984,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,967 | test | Cn1cncc1-c1c(C(=O)O)ccc(F)c1 | [M-H]- | null | null | 219.05753 | 15 | null | null | 57 | 1,519 | 0.097215 | C1CC1N2C(=O)C3=C(C=CC=C3F)NC2=O | 0.112327 | [
"C1CC1N2C(=O)C3=C(C=CC=C3F)NC2=O",
"C1CC2(C3=C1C=C(C=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",
"C1CN(C(=O)C12C3=CC=CC=C3C(=O)N2)F",
"C1CC1N2C(=O)C3=C(C=C(C=C3)F)NC2=O",
"C1CC1N2C(=O)C3=C(C=CC(=C3)F)NC2=O",
"C1C2C1C(=O)N(C2=O)C3=C(C=CC=C3F)N",
"C... | [
0.11232739686965942,
0.11067714542150497,
0.11020736396312714,
0.11017797142267227,
0.10999605059623718,
0.10998206585645676,
0.10960382223129272,
0.10908610373735428,
0.10808922350406647,
0.10715433955192566,
0.10692935436964035,
0.10688644647598267,
0.1068660169839859,
0.1067274510860443... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,968 | test | Cn1cncc1-c1c(C(=O)O)ccc(F)c1 | [M-H]- | null | null | 219.05753 | 20 | null | null | 16 | 1,519 | 0.106171 | C1CC(=O)C(=C1O)N=NC2=CC=C(C=C2)F | 0.114676 | [
"C1CC(=O)C(=C1O)N=NC2=CC=C(C=C2)F",
"C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F",
"C1CC(=O)C(=C1O)N=NC2=CC(=CC=C2)F",
"C1CC1N2C(=O)C3=C(C=CC=C3F)NC2=O",
"C1CC1N2C(=O)C3=C(C=CC(=C3)F)NC2=O",
"C1CC1N2C(=O)C3=C(C=C(C=C3)F)NC2=O",
"C1CN(C(=O)C12C3=CC=CC=C3C(=O)N2)F",
"C1C(=NN=C1C(=O)O)CC2=CC=CC=C2F",
"C1=CC=C(C(=C1... | [
0.11467644572257996,
0.11303240805864334,
0.1110944002866745,
0.11065974831581116,
0.1105792224407196,
0.10932672023773193,
0.10772842168807983,
0.10757286846637726,
0.1075495183467865,
0.10725567489862442,
0.10722412914037704,
0.10709753632545471,
0.10678669810295105,
0.10634206235408783,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,969 | test | Cn1cc(-c2cc(C(=O)O)c(F)cc2)cn1 | [M-H]- | null | null | 219.05753 | 15 | null | null | 281 | 1,519 | 0.09023 | C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F | 0.11364 | [
"C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F",
"C1CC(=O)C(=C1O)N=NC2=CC=C(C=C2)F",
"C1CC2(C3=C1C=C(C=C3)F)C(=O)NC(=O)N2",
"C1C=C(C(=O)N1)C(=O)NC2=CC=CC=C2F",
"C1CC(=O)C(=C1O)N=NC2=CC(=CC=C2)F",
"C1=COC(=C1)CNC(=O)C2=CC(=NC=C2)F",
"C1CN(C(=O)C12C3=CC=CC=C3C(=O)N2)F",
"C1=COC(=C1)CNC(=O)C2=C(C=NC=C2)F",
"C1=COC(=C... | [
0.11364009231328964,
0.112961046397686,
0.11145389080047607,
0.11055976897478104,
0.11009687185287476,
0.10991716384887695,
0.10953699797391891,
0.10941044241189957,
0.10922549664974213,
0.1080913096666336,
0.10796763002872467,
0.10791560262441635,
0.10708259046077728,
0.10699620097875595,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,970 | test | Cn1cc(-c2cc(C(=O)O)c(F)cc2)cn1 | [M-H]- | null | null | 219.05753 | 15 | null | null | 145 | 1,519 | 0.10667 | C1CN(C(=O)C12C3=CC=CC=C3C(=O)N2)F | 0.125935 | [
"C1CN(C(=O)C12C3=CC=CC=C3C(=O)N2)F",
"C1CC2(C3=C1C=C(C=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",
"C1C2=C(CO1)NN(C2=O)C3=CC=C(C=C3)F",
"C1CC1N2C3=C(C=C(C=C3)F)C(=O)NC2=O",
"C1=COC(=C1)C(=O)NNC2=CC=C(C=C2)F",
"C1CC2(C3=C1C(=CC=C3)F)C(=O)N=C(O2)N",
"... | [
0.1259351223707199,
0.12491011619567871,
0.12461391091346741,
0.12163448333740234,
0.12047284096479416,
0.1202755719423294,
0.12006429582834244,
0.11964783817529678,
0.11954715847969055,
0.11890611052513123,
0.11890198290348053,
0.1186939924955368,
0.11866474151611328,
0.11799616366624832,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,971 | test | Cn1cc(-c2cc(C(=O)O)c(F)cc2)cn1 | [M-H]- | null | null | 219.05753 | 20 | null | null | 136 | 1,519 | 0.092504 | C1CC2(C3=C1C=C(C=C3)F)C(=O)NC(=O)N2 | 0.105988 | [
"C1CC2(C3=C1C=C(C=C3)F)C(=O)NC(=O)N2",
"C1CC1N2C(=O)C3=C(C=CC=C3F)NC2=O",
"C1CC1N2C(=O)C3=C(C=C(C=C3)F)NC2=O",
"C1=CC=C(C=C1)CN2C=C(C(=N2)C(=O)O)F",
"C1CC2(C3=C1C=C(C=C3)F)C(=O)N=C(O2)N",
"CNC(=O)C(=O)C1=CNC2=C1C=CC(=C2)F",
"C1CN(C(=O)C12C3=CC=CC=C3C(=O)N2)F",
"CC1=C(NC(=O)N1)C(=O)C2=CC=C(C=C2)F",
"... | [
0.10598801076412201,
0.10564541816711426,
0.10513226687908173,
0.10491432249546051,
0.10455144941806793,
0.10436031222343445,
0.10374484956264496,
0.10361956804990768,
0.10359623283147812,
0.10308052599430084,
0.10281865298748016,
0.10269953310489655,
0.10233847796916962,
0.102153360843658... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,972 | test | Cn1cc(-c2cc(C(=O)O)c(F)cc2)cn1 | [M-H]- | null | null | 219.05753 | 60 | null | null | 1,280 | 1,519 | 0.072152 | C1=COC(=C1)CNC(=O)C2=CC(=NC=C2)F | 0.121161 | [
"C1=COC(=C1)CNC(=O)C2=CC(=NC=C2)F",
"C1=COC(=C1)C(=O)NNC2=CC=C(C=C2)F",
"C1CC(=O)C(=C1O)N=NC2=CC(=CC=C2)F",
"C1=COC(=C1)CNC(=O)C2=C(C=NC=C2)F",
"C1=COC(=C1)CNC(=O)C2=CN=C(C=C2)F",
"C1=COC(=C1)CC(=O)NC2=C(C=NC=C2)F",
"C1CC(=O)C(=C1O)N=NC2=CC=C(C=C2)F",
"C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F",
"C1=CC(=C(C=C1... | [
0.12116076797246933,
0.12082692980766296,
0.11987720429897308,
0.11908869445323944,
0.11769893765449524,
0.11751982569694519,
0.11675804853439331,
0.11666121333837509,
0.11656682938337326,
0.11424708366394043,
0.11415354162454605,
0.11355186998844147,
0.11335055530071259,
0.112968280911445... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,973 | test | Cn1cc(-c2cc(C(=O)O)c(F)cc2)cn1 | [M-H]- | null | null | 219.05753 | 15 | null | null | 9 | 1,519 | 0.102903 | C1CC1N2C(=O)C3=C(C=C(C=C3)F)NC2=O | 0.108005 | [
"C1CC1N2C(=O)C3=C(C=C(C=C3)F)NC2=O",
"C1CC1N2C(=O)C3=C(C=CC=C3F)NC2=O",
"C1CC2(C3=C1C=C(C=C3)F)C(=O)NC(=O)N2",
"C1CC1N2C3=C(C=C(C=C3)F)C(=O)NC2=O",
"C1CC1N2C(=O)C3=C(C=CC(=C3)F)NC2=O",
"C1CN(C(=O)C12C3=CC=CC=C3C(=O)N2)F",
"C1C2C1C(=O)N(C2=O)C3=C(C=CC(=C3)N)F",
"C1CC2(C3=C1C=C(C=C3)F)C(=O)N=C(O2)N",
... | [
0.10800456255674362,
0.10734526813030243,
0.10634658485651016,
0.10630575567483902,
0.10615053027868271,
0.10534706711769104,
0.1039675623178482,
0.10356304049491882,
0.10290305316448212,
0.10267190635204315,
0.10145655274391174,
0.10139430314302444,
0.10133509337902069,
0.1013220101594924... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,974 | test | Cc1nn(-c2cc(F)ccc2)cc1C(=O)O | [M-H]- | null | null | 219.05753 | 20 | null | null | 172 | 1,519 | 0.108265 | C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F | 0.131907 | [
"C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F",
"C1CC(=O)C(=C1O)N=NC2=CC=C(C=C2)F",
"C1CC(=O)C(=C1O)N=NC2=CC(=CC=C2)F",
"C1C(=NN=C1C(=O)O)CC2=CC=CC=C2F",
"CC1=C(C(=NN1)C2=CC=C(C=C2)F)C(=O)O",
"CNC(=O)C(=O)C1=CNC2=C1C=CC(=C2)F",
"C1=COC(=C1)CNC(=O)C2=CC(=NC=C2)F",
"C1=CNC(=O)C(=C1)OCC2=CC(=NC=C2)F",
"C1CC1N2C(=O)C... | [
0.13190677762031555,
0.13082711398601532,
0.12533992528915405,
0.12396205216646194,
0.12364789843559265,
0.12277695536613464,
0.12256200611591339,
0.12124241143465042,
0.12104611098766327,
0.12081637978553772,
0.1208159327507019,
0.12062081694602966,
0.12042469531297684,
0.1204037591814994... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,975 | test | Cc1nn(-c2cc(F)ccc2)cc1C(=O)O | [M-H]- | null | null | 219.05753 | 20 | null | null | 19 | 1,519 | 0.112693 | C1CC1N2C(=O)C3=C(C=CC=C3F)NC2=O | 0.119939 | [
"C1CC1N2C(=O)C3=C(C=CC=C3F)NC2=O",
"C1CC2(C3=C1C=C(C=C3)F)C(=O)N=C(O2)N",
"C1CC1N2C(=O)C3=C(C=CC(=C3)F)NC2=O",
"C1CC1N2C(=O)C3=C(C=C(C=C3)F)NC2=O",
"C1CC1N2C3=C(C=C(C=C3)F)C(=O)NC2=O",
"C1CC(=O)C(=C1O)N=NC2=CC=C(C=C2)F",
"CNC(=O)C(=O)C1=CNC2=C1C=CC(=C2)F",
"C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F",
"C1CC2(C3... | [
0.11993852257728577,
0.11783961206674576,
0.11707866191864014,
0.11679361760616302,
0.11613624542951584,
0.11516677588224411,
0.11493784189224243,
0.11450857669115067,
0.11448604613542557,
0.11438451707363129,
0.11430229246616364,
0.11415286362171173,
0.11399275809526443,
0.113515831530094... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,976 | test | Cc1nn(-c2cc(F)ccc2)cc1C(=O)O | [M-H]- | null | null | 219.05753 | 60 | null | null | 1,045 | 1,519 | 0.093565 | C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F | 0.136735 | [
"C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F",
"C1CC(=O)C(=C1O)N=NC2=CC=C(C=C2)F",
"C1=COC(=C1)CNC(=O)C2=CC(=NC=C2)F",
"C1=CC=C(C=C1)CN2C(=O)C(=CNC2=O)F",
"C1CC(=O)C(=C1O)N=NC2=CC(=CC=C2)F",
"C1=COC(=C1)CNC(=O)C2=C(C=NC=C2)F",
"C1=CNC(=O)C(=C1)OCC2=CC(=NC=C2)F",
"C1=COC(=C1)CC(=O)NC2=C(C=NC=C2)F",
"C1=COC(=C1)CN... | [
0.1367349624633789,
0.1363193392753601,
0.13505467772483826,
0.13206392526626587,
0.13206061720848083,
0.13172048330307007,
0.13082531094551086,
0.13007581233978271,
0.12812674045562744,
0.1275944709777832,
0.12753792107105255,
0.1265072524547577,
0.1264336258172989,
0.1263498067855835,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,977 | test | Cc1nn(-c2cc(F)ccc2)cc1C(=O)O | [M-H]- | null | null | 219.05753 | 15 | null | null | 29 | 1,519 | 0.089282 | C1CC1N2C(=O)C3=C(C=CC=C3F)NC2=O | 0.100196 | [
"C1CC1N2C(=O)C3=C(C=CC=C3F)NC2=O",
"C1CC1N2C(=O)C3=C(C=C(C=C3)F)NC2=O",
"C1CC1N2C(=O)C3=C(C=CC(=C3)F)NC2=O",
"C1CC2(C3=C1C=C(C=C3)F)C(=O)NC(=O)N2",
"C1CC1N2C3=C(C=C(C=C3)F)C(=O)NC2=O",
"C1CN(C(=O)C12C3=CC=CC=C3C(=O)N2)F",
"C1C2C1C(=O)N(C2=O)C3=C(C=CC(=C3)N)F",
"C1CC2(C3=C1C=C(C=C3)F)C(=O)N=C(O2)N",
... | [
0.10019584000110626,
0.09971573948860168,
0.09827463328838348,
0.09730547666549683,
0.09698841720819473,
0.09644174575805664,
0.09508682042360306,
0.09490443766117096,
0.09489255398511887,
0.09427078068256378,
0.09383056312799454,
0.09315256774425507,
0.09312643110752106,
0.092725515365600... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,978 | test | Cc1nn(-c2cc(F)ccc2)cc1C(=O)O | [M-H]- | null | null | 219.05753 | 20 | null | null | 156 | 1,519 | 0.087029 | C1CC1N2C(=O)C3=C(C=C(C=C3)F)NC2=O | 0.106188 | [
"C1CC1N2C(=O)C3=C(C=C(C=C3)F)NC2=O",
"C1CC1N2C(=O)C3=C(C=CC=C3F)NC2=O",
"C1CC1N2C(=O)C3=C(C=CC(=C3)F)NC2=O",
"C1CC2(C3=C1C=C(C=C3)F)C(=O)NC(=O)N2",
"C1CC1N2C3=C(C=C(C=C3)F)C(=O)NC2=O",
"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",
"... | [
0.10618763417005539,
0.10509791970252991,
0.10456691682338715,
0.10386313498020172,
0.1033744290471077,
0.10280334204435349,
0.10123861581087112,
0.10068415850400925,
0.10050275921821594,
0.0999559760093689,
0.09964761883020401,
0.0995636135339737,
0.09898291528224945,
0.09892388433218002,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,979 | test | Cc1nn(-c2cc(F)ccc2)cc1C(=O)O | [M-H]- | null | null | 219.05753 | 60 | null | null | 1,035 | 1,519 | 0.093885 | C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F | 0.136827 | [
"C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F",
"C1CC(=O)C(=C1O)N=NC2=CC=C(C=C2)F",
"C1=COC(=C1)CNC(=O)C2=CC(=NC=C2)F",
"C1CC(=O)C(=C1O)N=NC2=CC(=CC=C2)F",
"C1=CC=C(C=C1)CN2C(=O)C(=CNC2=O)F",
"C1=COC(=C1)CNC(=O)C2=C(C=NC=C2)F",
"C1=CNC(=O)C(=C1)OCC2=CC(=NC=C2)F",
"C1=COC(=C1)CC(=O)NC2=C(C=NC=C2)F",
"C1=COC(=C1)CN... | [
0.13682720065116882,
0.13640877604484558,
0.13489511609077454,
0.13211289048194885,
0.13195572793483734,
0.13152408599853516,
0.1307542622089386,
0.1299017369747162,
0.12797316908836365,
0.12758751213550568,
0.12747123837471008,
0.12647214531898499,
0.12642419338226318,
0.1262960433959961,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,980 | test | Cc1nn(-c2cc(F)ccc2)cc1C(=O)O | [M-H]- | null | null | 219.05753 | 15 | null | null | 32 | 1,519 | 0.086782 | C1CC1N2C(=O)C3=C(C=CC=C3F)NC2=O | 0.098441 | [
"C1CC1N2C(=O)C3=C(C=CC=C3F)NC2=O",
"C1CC1N2C(=O)C3=C(C=C(C=C3)F)NC2=O",
"C1CC1N2C(=O)C3=C(C=CC(=C3)F)NC2=O",
"C1CC2(C3=C1C=C(C=C3)F)C(=O)NC(=O)N2",
"C1CC1N2C3=C(C=C(C=C3)F)C(=O)NC2=O",
"C1CN(C(=O)C12C3=CC=CC=C3C(=O)N2)F",
"C1C2C1C(=O)N(C2=O)C3=C(C=CC(=C3)N)F",
"C1C2C1C(=O)N(C2=O)C3=C(C=CC=C3F)N",
"C... | [
0.09844096750020981,
0.09829117357730865,
0.0967126339673996,
0.09590639919042587,
0.09539780020713806,
0.09519898891448975,
0.09354124963283539,
0.0933481827378273,
0.09304206073284149,
0.09250332415103912,
0.09234192967414856,
0.09176474809646606,
0.09174472838640213,
0.09102044999599457... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,981 | test | Cc1nn(-c2cc(F)ccc2)cc1C(=O)O | [M-H]- | null | null | 219.05753 | 20 | null | null | 177 | 1,519 | 0.085734 | C1CC1N2C(=O)C3=C(C=C(C=C3)F)NC2=O | 0.105418 | [
"C1CC1N2C(=O)C3=C(C=C(C=C3)F)NC2=O",
"C1CC1N2C(=O)C3=C(C=CC=C3F)NC2=O",
"C1CC1N2C(=O)C3=C(C=CC(=C3)F)NC2=O",
"C1CC2(C3=C1C=C(C=C3)F)C(=O)NC(=O)N2",
"C1CC1N2C3=C(C=C(C=C3)F)C(=O)NC2=O",
"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",
"... | [
0.10541768372058868,
0.1042124405503273,
0.1037604883313179,
0.10306119173765182,
0.10251201689243317,
0.10201704502105713,
0.10053698718547821,
0.09981519728899002,
0.09952668845653534,
0.0992775708436966,
0.098798468708992,
0.09877266734838486,
0.09823837876319885,
0.09812775254249573,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,982 | test | Cc1c(-n2ccc(C(=O)O)n2)ccc(F)c1 | [M+H-H2O]+ | null | null | 203.06152 | 20 | null | null | 883 | 1,519 | 0.110818 | C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F | 0.148984 | [
"C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F",
"C1CC(=O)C(=C1O)N=NC2=CC=C(C=C2)F",
"C1CC(=O)C(=C1O)N=NC2=CC(=CC=C2)F",
"C1C(=NN=C1C(=O)O)CC2=CC=CC=C2F",
"C1=COC(=C1)CNC(=O)C2=CC(=NC=C2)F",
"C1=COC(=C1)C(=O)NNC2=CC=C(C=C2)F",
"COC1=CC(=NN1C2=CC=CC=C2F)C=O",
"C1=COC(=C1)CNC(=O)C2=C(C=NC=C2)F",
"CC1=C(C(=NN1)C2=CC=... | [
0.14898407459259033,
0.14794442057609558,
0.14319473505020142,
0.1417529582977295,
0.1416204869747162,
0.1405741572380066,
0.14054328203201294,
0.1402740776538849,
0.13913971185684204,
0.138793483376503,
0.13847047090530396,
0.13820278644561768,
0.13645540177822113,
0.13643231987953186,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,983 | test | Cc1c(-n2ccc(C(=O)O)n2)ccc(F)c1 | [M+H-H2O]+ | null | null | 203.06152 | 20 | null | null | 1,029 | 1,519 | 0.080735 | C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F | 0.126521 | [
"C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F",
"C1CC(=O)C(=C1O)N=NC2=CC=C(C=C2)F",
"C1CC(=O)C(=C1O)N=NC2=CC(=CC=C2)F",
"C1C(=NN=C1C(=O)O)CC2=CC=CC=C2F",
"C1=COC(=C1)CNC(=O)C2=CC(=NC=C2)F",
"C1=COC(=C1)C(=O)NNC2=CC=C(C=C2)F",
"C1=COC(=C1)CNC(=O)C2=C(C=NC=C2)F",
"C1C=C(C(=O)N1)C(=O)NC2=CC=CC=C2F",
"C1=COC(=C1)CC(=... | [
0.12652146816253662,
0.12522122263908386,
0.12092925608158112,
0.11769239604473114,
0.11696185171604156,
0.11695706844329834,
0.11654110997915268,
0.11607393622398376,
0.1134193018078804,
0.1126195415854454,
0.11193421483039856,
0.11178071796894073,
0.11159953474998474,
0.1115465760231018,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,984 | test | Cc1c(-n2ccc(C(=O)O)n2)ccc(F)c1 | [M+H-H2O]+ | null | null | 203.06152 | 60 | null | null | 1,288 | 1,519 | 0.068711 | C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F | 0.119131 | [
"C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F",
"C1CC(=O)C(=C1O)N=NC2=CC=C(C=C2)F",
"C1=COC(=C1)CNC(=O)C2=CC(=NC=C2)F",
"C1=COC(=C1)CNC(=O)C2=C(C=NC=C2)F",
"C1CC(=O)C(=C1O)N=NC2=CC(=CC=C2)F",
"C1=COC(=C1)C(=O)NNC2=CC=C(C=C2)F",
"C1=COC(=C1)CC(=O)NC2=C(C=NC=C2)F",
"C1C(=NN=C1C(=O)O)CC2=CC=CC=C2F",
"C1C=C(C(=O)N1)C... | [
0.11913076788187027,
0.1179676353931427,
0.11704391241073608,
0.11693048477172852,
0.11672559380531311,
0.1160387471318245,
0.11383356153964996,
0.11335429549217224,
0.1130700409412384,
0.11277593672275543,
0.11197470873594284,
0.11048007756471634,
0.1098056361079216,
0.10940289497375488,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,985 | test | Cc1c(-n2ccc(C(=O)O)n2)ccc(F)c1 | [M+H-H2O]+ | null | null | 203.06152 | 45 | null | null | 322 | 1,519 | 0.080867 | C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F | 0.120661 | [
"C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F",
"C1CC(=O)C(=C1O)N=NC2=CC=C(C=C2)F",
"C1CC(=O)C(=C1O)N=NC2=CC(=CC=C2)F",
"C1C(=NN=C1C(=O)O)CC2=CC=CC=C2F",
"C1CC1N2C(=O)C3=C(C=CC=C3F)NC2=O",
"C1C=C(C(=O)N1)C(=O)NC2=CC=CC=C2F",
"CNC(=O)C(=O)C1=CNC2=C1C=CC(=C2)F",
"C1CC1N2C(=O)C3=C(C=CC(=C3)F)NC2=O",
"C1C(CO1)(C#N)C(... | [
0.12066052854061127,
0.1191573292016983,
0.11079291999340057,
0.10366496443748474,
0.1024540364742279,
0.10116848349571228,
0.10104954242706299,
0.10049798339605331,
0.10006855428218842,
0.10000711679458618,
0.09909800440073013,
0.09904273599386215,
0.09903757274150848,
0.09875976294279099... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,986 | test | Cc1c(-n2ccc(C(=O)O)n2)ccc(F)c1 | [M+H]+ | null | null | 221.07208 | 20 | null | null | 477 | 1,519 | 0.141767 | COC1=CC(=NN1C2=CC=CC=C2F)C=O | 0.163737 | [
"COC1=CC(=NN1C2=CC=CC=C2F)C=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",
"C1N=CC(=CN1C2=CC=CC=C2F)C(=O)O",
"CC1=C(C(=NN1)C2=CC=C(C=C2)F)C(=O)O",
"C1=CC=C2C(=C1)C=C(C(=O)N2)C(=O)NCF",
"C1C(=NN=C1C(=O)O)CC2=CC=CC=C2F",
"C1=CC2=C(C=CC(=N2... | [
0.1637369990348816,
0.16256585717201233,
0.16235338151454926,
0.16179487109184265,
0.1608666479587555,
0.16033433377742767,
0.15963837504386902,
0.15927055478096008,
0.15906701982021332,
0.1584947407245636,
0.1581393927335739,
0.15780150890350342,
0.15772084891796112,
0.15770402550697327,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,987 | test | Cc1c(-n2ccc(C(=O)O)n2)ccc(F)c1 | [M+H]+ | null | null | 221.07208 | 20 | null | null | 1 | 1,519 | 0.160083 | Cc1c(-n2ccc(C(=O)O)n2)ccc(F)c1 | 0.160083 | [
"Cc1c(-n2ccc(C(=O)O)n2)ccc(F)c1",
"C1CC1N2C=NC3=C2C(=CC(=C3)C(=O)O)F",
"C1CNC(=O)C2=C1C3=CC(=C(C=C3N2)F)O",
"CN1C(=O)CC2=C1C(=CC(=C2)CN=C=O)F",
"CN1C(=C2C=CC=CC2=C(N1)C(=O)C=O)F",
"C1C(CN(C1=O)C2=CC=C(C=C2)F)N=C=O",
"C1CC1C2=NC3=C(N2)C=C(C(=C3)C(=O)O)F",
"C1CC1C2=NC(=NO2)C3=CC(=C(C=C3)O)F",
"C1C(C1C... | [
0.16008281707763672,
0.1528850942850113,
0.15192493796348572,
0.15080587565898895,
0.14868108928203583,
0.14728718996047974,
0.14587247371673584,
0.1453389823436737,
0.14492511749267578,
0.1446678638458252,
0.1446060836315155,
0.14455772936344147,
0.14441141486167908,
0.14435380697250366,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,988 | test | Cc1c(-n2ccc(C(=O)O)n2)ccc(F)c1 | [M+H]+ | null | null | 221.07208 | 60 | null | null | 126 | 1,519 | 0.134205 | C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F | 0.156633 | [
"C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F",
"C1CC(=O)C(=C1O)N=NC2=CC=C(C=C2)F",
"C1CC2(C3=C1C=C(C=C3)F)C(=O)N=C(O2)N",
"C1C(=NN=C1C(=O)O)CC2=CC=CC=C2F",
"C1N=CC(=CN1C2=CC=CC=C2F)C(=O)O",
"C1CC1N2C(=O)C3=C(C=CC=C3F)NC2=O",
"C1CNC(=O)C2=C1C3=CC(=C(C=C3N2)F)O",
"C1CC(=O)C(=C1O)N=NC2=CC(=CC=C2)F",
"C1CC2(C3=C1C(=... | [
0.15663264691829681,
0.15512827038764954,
0.15236586332321167,
0.1509951651096344,
0.1509677767753601,
0.14825719594955444,
0.1476808786392212,
0.1476580798625946,
0.14683464169502258,
0.14680272340774536,
0.14670252799987793,
0.14633052051067352,
0.14544421434402466,
0.1445801705121994,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,989 | test | Cc1c(-n2ccc(C(=O)O)n2)ccc(F)c1 | [M+H]+ | null | null | 221.07208 | 20 | null | null | 1 | 1,519 | 0.103036 | Cc1c(-n2ccc(C(=O)O)n2)ccc(F)c1 | 0.103036 | [
"Cc1c(-n2ccc(C(=O)O)n2)ccc(F)c1",
"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",
"COC(=O)C1=C(N=C2C(=C1)C=CC=N2)CF",
"C1C(CN(C1=O)C2=CC=C(C=C2)F)N=C=O",
"C1C(CN(C1=O)C2=CC(=CC=C2)F)N=C=O",
"CC1C2=C(... | [
0.10303612053394318,
0.10156859457492828,
0.09916017949581146,
0.09884953498840332,
0.09610952436923981,
0.09530896693468094,
0.0952850803732872,
0.09443679451942444,
0.09437940269708633,
0.09420119971036911,
0.09392052888870239,
0.09375803172588348,
0.09361756592988968,
0.0933423191308975... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,990 | test | Cc1c(-n2ccc(C(=O)O)n2)ccc(F)c1 | [M+H]+ | null | null | 221.07208 | 60 | null | null | 142 | 1,519 | 0.131739 | C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F | 0.15561 | [
"C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F",
"C1CC(=O)C(=C1O)N=NC2=CC=C(C=C2)F",
"C1CC2(C3=C1C=C(C=C3)F)C(=O)N=C(O2)N",
"C1C(=NN=C1C(=O)O)CC2=CC=CC=C2F",
"C1N=CC(=CN1C2=CC=CC=C2F)C(=O)O",
"C1CC(=O)C(=C1O)N=NC2=CC(=CC=C2)F",
"C1CC1N2C(=O)C3=C(C=CC=C3F)NC2=O",
"C1CNC(=O)C2=C1C3=CC(=C(C=C3N2)F)O",
"COC1=CC(=NN1C2... | [
0.15561039745807648,
0.15408426523208618,
0.14985011518001556,
0.1493515968322754,
0.14884859323501587,
0.14672933518886566,
0.14639046788215637,
0.14512139558792114,
0.1449269950389862,
0.14440341293811798,
0.14436253905296326,
0.1442183554172516,
0.14333724975585938,
0.1423334926366806,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,991 | test | Cc1c(-n2ccc(C(=O)O)n2)ccc(F)c1 | [M+H]+ | null | null | 221.07208 | 20 | null | null | 1 | 1,519 | 0.101378 | Cc1c(-n2ccc(C(=O)O)n2)ccc(F)c1 | 0.101378 | [
"Cc1c(-n2ccc(C(=O)O)n2)ccc(F)c1",
"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(... | [
0.10137777030467987,
0.10015907883644104,
0.09817644953727722,
0.09795504808425903,
0.0951007753610611,
0.09403500705957413,
0.09402525424957275,
0.0932316929101944,
0.09316619485616684,
0.09308020770549774,
0.09272246062755585,
0.09253452718257904,
0.09238889068365097,
0.09231927990913391... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,992 | test | Cc1c(-n2ccc(C(=O)O)n2)ccc(F)c1 | [M+Na]+ | null | null | 243.05402 | 20 | null | null | 959 | 1,519 | 0.026645 | CNC(=O)C(=O)C1=CNC2=C1C=CC(=C2)F | 0.075015 | [
"CNC(=O)C(=O)C1=CNC2=C1C=CC(=C2)F",
"C1=CC(=CC=C1NC(=O)C(=CCO)C#N)F",
"C1=CC=C(C=C1)CN2C(=O)C(=CNC2=O)F",
"CC1=C(C=C(N1)C(=O)O)C(=C(C=C)F)C#N",
"CC(=O)N(C1=C(C=C(C=C1)F)C#N)C(=O)C",
"C1=CC(=C(C=C1NCC=CC(=O)O)C#N)F",
"C1C=C(C(=O)N1)C(=O)NC2=CC=CC=C2F",
"CC(=C(C#N)C(=O)NC1=CC(=CC=C1)F)O",
"C1CC(=O)C(=... | [
0.07501494139432907,
0.07363393157720566,
0.07234247028827667,
0.07167987525463104,
0.07024090737104416,
0.06964913010597229,
0.06947969645261765,
0.069159135222435,
0.06915643811225891,
0.06870457530021667,
0.06855469942092896,
0.06831245124340057,
0.06830063462257385,
0.06735237687826157... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,993 | test | Cc1c(-n2ccc(C(=O)O)n2)ccc(F)c1 | [M+Na]+ | null | null | 243.05402 | 15 | null | null | 262 | 1,519 | -0.051412 | C1=CC(=C(C=C1C#N)C(C(CC#N)O)O)F | -0.004128 | [
"C1=CC(=C(C=C1C#N)C(C(CC#N)O)O)F",
"C1=CC(=C(C=C1F)C(C(CC#N)O)O)C#N",
"C1=CC(=C(C=C1F)C#N)C(C(CC#N)O)O",
"C1=CC(=C(C=C1C(C(CC#N)O)O)F)C#N",
"CC(=O)NCC#CC1=NC=C(C(=C1)C=O)F",
"CCOC(=O)C=CC1=CC(=C(N=C1)C#N)F",
"COC(=O)CC=CC1=CC(=C(N=C1)C#N)F",
"CC(=O)NCC#CC1=CC(=C(N=C1)F)C=O",
"C1=CC(=C(C=C1F)C#CCC(=O... | [
-0.004127922467887402,
-0.004320266656577587,
-0.005335298366844654,
-0.007077748887240887,
-0.008293039165437222,
-0.009223386645317078,
-0.010506922379136086,
-0.010827813297510147,
-0.010977765545248985,
-0.011092050932347775,
-0.01113501749932766,
-0.01132277026772499,
-0.011702083982527... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,994 | test | Cc1cc(C(=O)O)nn1-c1cc(F)ccc1 | [M+H-H2O]+ | null | null | 203.06152 | 20 | null | null | 1,060 | 1,519 | 0.120132 | C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F | 0.158498 | [
"C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F",
"C1CC(=O)C(=C1O)N=NC2=CC=C(C=C2)F",
"COC1=CC(=NN1C2=CC=CC=C2F)C=O",
"C1=COC(=C1)CNC(=O)C2=CC(=NC=C2)F",
"CC1=C(C(=NN1)C2=CC=C(C=C2)F)C(=O)O",
"C1=COC(=C1)CNC(=O)C2=C(C=NC=C2)F",
"C1C(=NN=C1C(=O)O)CC2=CC=CC=C2F",
"CC1=C2C=CC=C(C2=NC(=N1)CC(=O)O)F",
"C1N=CC(=CN1C2=CC=... | [
0.15849804878234863,
0.15776176750659943,
0.15576139092445374,
0.15544089674949646,
0.15473079681396484,
0.154148131608963,
0.15325242280960083,
0.15313786268234253,
0.15308642387390137,
0.1529049426317215,
0.15280207991600037,
0.152503103017807,
0.152495875954628,
0.15229377150535583,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,995 | test | Cc1cc(C(=O)O)nn1-c1cc(F)ccc1 | [M+H-H2O]+ | null | null | 203.06152 | 20 | null | null | 552 | 1,519 | 0.108226 | C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F | 0.13937 | [
"C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F",
"C1CC(=O)C(=C1O)N=NC2=CC=C(C=C2)F",
"C1=COC(=C1)CNC(=O)C2=CC(=NC=C2)F",
"C1=COC(=C1)CNC(=O)C2=C(C=NC=C2)F",
"C1CC(=O)C(=C1O)N=NC2=CC(=CC=C2)F",
"C1=COC(=C1)C(=O)NNC2=CC=C(C=C2)F",
"C1=COC(=C1)CC(=O)NC2=C(C=NC=C2)F",
"C1C(=NN=C1C(=O)O)CC2=CC=CC=C2F",
"COC(=O)C1=CC(=N... | [
0.1393701136112213,
0.13893622159957886,
0.13530543446540833,
0.13438710570335388,
0.13387204706668854,
0.1323079913854599,
0.1322634518146515,
0.13217753171920776,
0.13134276866912842,
0.13095055520534515,
0.13052967190742493,
0.13022345304489136,
0.1295471489429474,
0.12951594591140747,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,996 | test | Cc1cc(C(=O)O)nn1-c1cc(F)ccc1 | [M+H-H2O]+ | null | null | 203.06152 | 60 | null | null | 529 | 1,519 | 0.105164 | C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F | 0.136596 | [
"C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F",
"C1CC(=O)C(=C1O)N=NC2=CC=C(C=C2)F",
"C1CC(=O)C(=C1O)N=NC2=CC(=CC=C2)F",
"C1=COC(=C1)CNC(=O)C2=CC(=NC=C2)F",
"C1=COC(=C1)CNC(=O)C2=C(C=NC=C2)F",
"C1=COC(=C1)CC(=O)NC2=C(C=NC=C2)F",
"C1=CNC(=O)C(=C1)OCC2=CC(=NC=C2)F",
"C1C(=NN=C1C(=O)O)CC2=CC=CC=C2F",
"C1=COC(=C1)C(=O... | [
0.13659554719924927,
0.13585351407527924,
0.1329091489315033,
0.13272635638713837,
0.1306963562965393,
0.12891486287117004,
0.12777823209762573,
0.12735047936439514,
0.12721242010593414,
0.12665390968322754,
0.12607106566429138,
0.12564006447792053,
0.12551482021808624,
0.12551119923591614... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,997 | test | Cc1cc(C(=O)O)nn1-c1cc(F)ccc1 | [M+H-H2O]+ | null | null | 203.06152 | 20 | null | null | 787 | 1,519 | 0.029741 | C1=CC(=CC=C1NC(=O)C(=CCO)C#N)F | 0.103595 | [
"C1=CC(=CC=C1NC(=O)C(=CCO)C#N)F",
"CC(=C(C#N)C(=O)NC1=CC(=CC=C1)F)O",
"CC1=C(C=C(N1)C(=O)O)C(=C(C=C)F)C#N",
"C1=CC(=C(C=C1NCC=CC(=O)O)C#N)F",
"C1=CC(=C(C(=C1)F)C#N)NCC=CC(=O)O",
"C1=CC(=C(C=C1C#N)C(C(CC#N)O)O)F",
"CC(=C(C#N)C(=O)O)NC1=CC=C(C=C1)F",
"CC(=O)C1=C(C(=CC=C1)F)NC(=O)CC#N",
"COC(=O)C(=CNC1... | [
0.10359489172697067,
0.10046455264091492,
0.09869405627250671,
0.09679479897022247,
0.09558214247226715,
0.0938974916934967,
0.09357874095439911,
0.09210842847824097,
0.09201014041900635,
0.09184981882572174,
0.09172643721103668,
0.09170155227184296,
0.0911981463432312,
0.09041982144117355... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,998 | test | Cc1cc(C(=O)O)nn1-c1cc(F)ccc1 | [M+H-H2O]+ | null | null | 203.06152 | 45 | null | null | 8 | 1,519 | 0.119696 | C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F | 0.137367 | [
"C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F",
"C1CC(=O)C(=C1O)N=NC2=CC=C(C=C2)F",
"C1CC(=O)C(=C1O)N=NC2=CC(=CC=C2)F",
"C1C(=NN=C1C(=O)O)CC2=CC=CC=C2F",
"CC1=C(C(=NN1)C2=CC=C(C=C2)F)C(=O)O",
"C1CC1N2C(=O)C3=C(C=CC=C3F)NC2=O",
"C1N=CC(=CN1C2=CC=CC=C2F)C(=O)O",
"Cc1cc(C(=O)O)nn1-c1cc(F)ccc1",
"CNC(=O)C(=O)C1=CNC2=... | [
0.1373673379421234,
0.13598409295082092,
0.12897992134094238,
0.12398433685302734,
0.12090878188610077,
0.1205901950597763,
0.12008358538150787,
0.11969564110040665,
0.11919672787189484,
0.119193434715271,
0.11917534470558167,
0.11902356892824173,
0.1187298446893692,
0.11855193227529526,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
504,999 | test | Cc1cc(C(=O)O)nn1-c1cc(F)ccc1 | [M+H]+ | null | null | 221.07208 | 20 | null | null | 1,212 | 1,519 | 0.127975 | COC1=CC(=NN1C2=CC=CC=C2F)C=O | 0.167994 | [
"COC1=CC(=NN1C2=CC=CC=C2F)C=O",
"CC1=C2C=CC=C(C2=NC(=N1)CC(=O)O)F",
"CC1=C(C(=NN1)C2=CC=C(C=C2)F)C(=O)O",
"C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F",
"C1CC(=O)C(=C1O)N=NC2=CC=C(C=C2)F",
"CC1=C(C(=NN1)C2=CC=CC=C2F)C(=O)O",
"CC1=C(C(=NO1)C(=O)C2=CC=CC=C2F)N",
"C1=CNC(=O)C(=C1)OCC2=CC(=NC=C2)F",
"CC1=CC(=NN1C2=C... | [
0.16799423098564148,
0.1677645742893219,
0.16685673594474792,
0.16446605324745178,
0.16428783535957336,
0.16408492624759674,
0.16373446583747864,
0.16339093446731567,
0.1633748710155487,
0.16330626606941223,
0.16325220465660095,
0.1630236804485321,
0.1626901924610138,
0.1625661700963974,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,000 | test | Cc1cc(C(=O)O)nn1-c1cc(F)ccc1 | [M+H]+ | null | null | 221.07208 | 20 | null | null | 646 | 1,519 | 0.126469 | CN1C(=O)CC2=C1C(=CC(=C2)CN=C=O)F | 0.15902 | [
"CN1C(=O)CC2=C1C(=CC(=C2)CN=C=O)F",
"C1CC1N2C=NC3=C2C(=CC(=C3)C(=O)O)F",
"CN1C(=C2C=CC=CC2=C(N1)C(=O)C=O)F",
"C1CNC(=O)C2=C1C3=CC(=C(C=C3N2)F)O",
"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",
"C1=CC(=CC(=C1)F)N2C(=O)C=C(N2)CC=O",
"CC1C2=C(C(=CC(=C2)CN=C=O)F)NC1=O",
"C1C(CN... | [
0.15902017056941986,
0.15688341856002808,
0.15479905903339386,
0.1546400636434555,
0.153283953666687,
0.1518556773662567,
0.15040820837020874,
0.14990569651126862,
0.14951230585575104,
0.14907944202423096,
0.14825889468193054,
0.14800192415714264,
0.1479267179965973,
0.14768542349338531,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,001 | test | Cc1cc(C(=O)O)nn1-c1cc(F)ccc1 | [M+H]+ | null | null | 221.07208 | 60 | null | null | 728 | 1,519 | 0.139175 | C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F | 0.171834 | [
"C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F",
"C1CC(=O)C(=C1O)N=NC2=CC=C(C=C2)F",
"C1N=CC(=CN1C2=CC=CC=C2F)C(=O)O",
"C1CNC(=O)C2=C1C3=CC(=C(C=C3N2)F)O",
"COC1=CC(=NN1C2=CC=CC=C2F)C=O",
"C1C(=NN=C1C(=O)O)CC2=CC=CC=C2F",
"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(... | [
0.17183418571949005,
0.17075902223587036,
0.17043641209602356,
0.16882339119911194,
0.16749009490013123,
0.16587957739830017,
0.1650547981262207,
0.1639384627342224,
0.16366979479789734,
0.16356417536735535,
0.16340774297714233,
0.16337604820728302,
0.16274318099021912,
0.16272589564323425... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,002 | test | Cc1cc(C(=O)O)nn1-c1cc(F)ccc1 | [M+H]+ | null | null | 221.07208 | 20 | null | null | 25 | 1,519 | 0.092891 | CN1C(=O)CC2=C1C(=CC(=C2)CN=C=O)F | 0.105028 | [
"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",
"C1C(CN(C1=O)C2=CC=C(C=C2)F)N=C=O",
"C1CC1N2C(=O)C3=C(C=CC(=C3)F)NC2=O",
"COC(=O)C1=C(N=C2C(=C1)C=CC=N2)CF",
"C1C(CN(C1=O)C2=CC(=CC=C2)F)N=C=O",
"CC1C2=C(C(=CC(=C2)CN=C=O)F)NC1=O",
"CO.C1=... | [
0.10502763092517853,
0.10149651020765305,
0.10093074291944504,
0.09840390086174011,
0.09814764559268951,
0.09808148443698883,
0.09763281047344208,
0.09751103818416595,
0.097374826669693,
0.09687937796115875,
0.09676514565944672,
0.0959784984588623,
0.09582185000181198,
0.09558573365211487,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,003 | test | Cc1cc(C(=O)O)nn1-c1cc(F)ccc1 | [M+H]+ | null | null | 221.07208 | 60 | null | null | 656 | 1,519 | 0.137473 | C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F | 0.169723 | [
"C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F",
"C1CC(=O)C(=C1O)N=NC2=CC=C(C=C2)F",
"C1N=CC(=CN1C2=CC=CC=C2F)C(=O)O",
"C1CNC(=O)C2=C1C3=CC(=C(C=C3N2)F)O",
"COC1=CC(=NN1C2=CC=CC=C2F)C=O",
"C1C(=NN=C1C(=O)O)CC2=CC=CC=C2F",
"CC1=C2C=CC=C(C2=NC(=N1)CC(=O)O)F",
"C1CC1N2C(=O)C3=C(C=CC=C3F)NC2=O",
"CC1=C(C(=NN1)C2=CC=C(... | [
0.16972264647483826,
0.16871187090873718,
0.16692334413528442,
0.16427597403526306,
0.1641932725906372,
0.16308195888996124,
0.16115419566631317,
0.16028282046318054,
0.16027617454528809,
0.16021162271499634,
0.16007128357887268,
0.1599249243736267,
0.15984180569648743,
0.1593608260154724,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,004 | test | Cc1cc(C(=O)O)nn1-c1cc(F)ccc1 | [M+H]+ | null | null | 221.07208 | 20 | null | null | 23 | 1,519 | 0.091431 | CN1C(=O)CC2=C1C(=CC(=C2)CN=C=O)F | 0.101964 | [
"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=... | [
0.10196416079998016,
0.0995296835899353,
0.0991169810295105,
0.09616453945636749,
0.09556925296783447,
0.09536277502775192,
0.09492343664169312,
0.09481953084468842,
0.09466566890478134,
0.09416824579238892,
0.09407618641853333,
0.09365369379520416,
0.09339387714862823,
0.09313775599002838... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,005 | test | Cc1cc(C(=O)O)nn1-c1cc(F)ccc1 | [M+Na]+ | null | null | 243.05402 | 20 | null | null | 2 | 1,519 | 0.070558 | CNC(=O)C(=O)C1=CNC2=C1C=CC(=C2)F | 0.07307 | [
"CNC(=O)C(=O)C1=CNC2=C1C=CC(=C2)F",
"Cc1cc(C(=O)O)nn1-c1cc(F)ccc1",
"C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F",
"C1CC(=O)C(=C1O)N=NC2=CC=C(C=C2)F",
"C1C(N(C(=O)CO1)C2=CC=CC=C2F)C#N",
"CN1C=C(C(=O)C2=C1C=C(C=C2)F)C(=O)N",
"CN1C=C(C(=O)C2=C1C=CC(=C2)F)C(=O)N",
"C1C(CO1)(C#N)C(=O)NC2=CC=CC=C2F",
"C1=CC=C(C=C1)CN... | [
0.07307042181491852,
0.07055753469467163,
0.06904502213001251,
0.06805345416069031,
0.06525397300720215,
0.06301917135715485,
0.06257389485836029,
0.061494357883930206,
0.06132008135318756,
0.061239488422870636,
0.06057513505220413,
0.059532396495342255,
0.05850415304303169,
0.058405909687... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,006 | test | Cc1cc(C(=O)O)nn1-c1cc(F)ccc1 | [M+Na]+ | null | null | 243.05402 | 20 | null | null | 120 | 1,519 | -0.041967 | C1=CC(=C(C=C1C#N)C(C(CC#N)O)O)F | -0.004128 | [
"C1=CC(=C(C=C1C#N)C(C(CC#N)O)O)F",
"C1=CC(=C(C=C1F)C(C(CC#N)O)O)C#N",
"C1=CC(=C(C=C1F)C#N)C(C(CC#N)O)O",
"C1=CC(=C(C=C1C(C(CC#N)O)O)F)C#N",
"CC(=O)NCC#CC1=NC=C(C(=C1)C=O)F",
"CCOC(=O)C=CC1=CC(=C(N=C1)C#N)F",
"COC(=O)CC=CC1=CC(=C(N=C1)C#N)F",
"CC(=O)NCC#CC1=CC(=C(N=C1)F)C=O",
"C1=CC(=C(C=C1F)C#CCC(=O... | [
-0.004127922467887402,
-0.004320266656577587,
-0.005335298366844654,
-0.007077748887240887,
-0.008293039165437222,
-0.009223386645317078,
-0.010506922379136086,
-0.010827813297510147,
-0.010977765545248985,
-0.011092050932347775,
-0.01113501749932766,
-0.01132277026772499,
-0.011702083982527... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,007 | test | Cc1cc(C(=O)O)nn1-c1ccc(F)cc1 | [M+H-H2O]+ | null | null | 203.06152 | 20 | null | null | 1,227 | 1,519 | 0.107103 | C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F | 0.150426 | [
"C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F",
"C1CC(=O)C(=C1O)N=NC2=CC=C(C=C2)F",
"C1=COC(=C1)CNC(=O)C2=CC(=NC=C2)F",
"COC1=CC(=NN1C2=CC=CC=C2F)C=O",
"CC1=C(C(=NN1)C2=CC=C(C=C2)F)C(=O)O",
"C1=COC(=C1)CNC(=O)C2=C(C=NC=C2)F",
"C1C(=NN=C1C(=O)O)CC2=CC=CC=C2F",
"C1=CNC(=O)C(=C1)OCC2=CC(=NC=C2)F",
"C1=COC(=C1)CC(=O)... | [
0.15042561292648315,
0.14988790452480316,
0.14751222729682922,
0.14741963148117065,
0.14725762605667114,
0.14634117484092712,
0.14560344815254211,
0.14501366019248962,
0.14499762654304504,
0.1448269486427307,
0.14468175172805786,
0.14454840123653412,
0.1443016678094864,
0.14418649673461914... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,008 | test | Cc1cc(C(=O)O)nn1-c1ccc(F)cc1 | [M+H-H2O]+ | null | null | 203.06152 | 20 | null | null | 917 | 1,519 | 0.095512 | C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F | 0.133065 | [
"C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F",
"C1CC(=O)C(=C1O)N=NC2=CC=C(C=C2)F",
"C1=COC(=C1)CNC(=O)C2=CC(=NC=C2)F",
"C1CC(=O)C(=C1O)N=NC2=CC(=CC=C2)F",
"C1=COC(=C1)CNC(=O)C2=C(C=NC=C2)F",
"C1C(=NN=C1C(=O)O)CC2=CC=CC=C2F",
"CC1=C(C(=NN1)C2=CC=C(C=C2)F)C(=O)O",
"COC(=O)C1=CC(=NN1)C2=CC=C(C=C2)F",
"COC1=CC(=NN1C... | [
0.13306450843811035,
0.13287019729614258,
0.12779438495635986,
0.12773074209690094,
0.1268150508403778,
0.1264205276966095,
0.1261555552482605,
0.1255495697259903,
0.1251174807548523,
0.12504145503044128,
0.1246618926525116,
0.12425423413515091,
0.12364605814218521,
0.12339300662279129,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,009 | test | Cc1cc(C(=O)O)nn1-c1ccc(F)cc1 | [M+H-H2O]+ | null | null | 203.06152 | 60 | null | null | 927 | 1,519 | 0.090225 | C1=COC(=C1)CNC(=O)C2=CC(=NC=C2)F | 0.13025 | [
"C1=COC(=C1)CNC(=O)C2=CC(=NC=C2)F",
"C1=COC(=C1)CNC(=O)C2=C(C=NC=C2)F",
"C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F",
"C1CC(=O)C(=C1O)N=NC2=CC=C(C=C2)F",
"C1=COC(=C1)CC(=O)NC2=C(C=NC=C2)F",
"C1CC(=O)C(=C1O)N=NC2=CC(=CC=C2)F",
"COC(=O)C1=CC(=NN1)C2=CC=C(C=C2)F",
"C1=CNC(=O)C(=C1)OCC2=CC(=NC=C2)F",
"C1=CC=C(C=C1)... | [
0.1302495300769806,
0.12858229875564575,
0.12825186550617218,
0.1281476616859436,
0.12643535435199738,
0.12507736682891846,
0.12398387491703033,
0.12333934009075165,
0.12291599065065384,
0.12283233553171158,
0.12279751896858215,
0.12159688770771027,
0.12153227627277374,
0.12122232466936111... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,010 | test | Cc1cc(C(=O)O)nn1-c1ccc(F)cc1 | [M+H-H2O]+ | null | null | 203.06152 | 20 | null | null | 173 | 1,519 | 0.074142 | C1CC1N2C(=O)C3=C(C=CC(=C3)F)NC2=O | 0.092298 | [
"C1CC1N2C(=O)C3=C(C=CC(=C3)F)NC2=O",
"C1CC(=O)C(=C1O)N=NC2=CC=C(C=C2)F",
"C1=CC=C(C(=C1)N2C(=O)C=C(N2)CC=O)F",
"C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F",
"C1CC1N2C(=O)C3=C(C=CC=C3F)NC2=O",
"C1=CC(=CC(=C1)F)N2C(=O)C=C(N2)CC=O",
"CNC(=O)C(=O)C1=CNC2=C1C=CC(=C2)F",
"C1CC1N2C(=O)C3=C(C=C(C=C3)F)NC2=O",
"CC1=C(C(... | [
0.09229828417301178,
0.090794138610363,
0.08971357345581055,
0.08866186439990997,
0.08805292844772339,
0.08783997595310211,
0.0870870053768158,
0.0869360864162445,
0.08641479909420013,
0.08576316386461258,
0.08483989536762238,
0.08478371798992157,
0.083749920129776,
0.0831783339381218,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,011 | test | Cc1cc(C(=O)O)nn1-c1ccc(F)cc1 | [M+H-H2O]+ | null | null | 203.06152 | 45 | null | null | 126 | 1,519 | 0.103355 | C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F | 0.130925 | [
"C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F",
"C1CC(=O)C(=C1O)N=NC2=CC=C(C=C2)F",
"C1CC(=O)C(=C1O)N=NC2=CC(=CC=C2)F",
"C1C(=NN=C1C(=O)O)CC2=CC=CC=C2F",
"CC1=C(C(=NN1)C2=CC=C(C=C2)F)C(=O)O",
"C1=COC(=C1)CNC(=O)C2=CC(=NC=C2)F",
"CNC(=O)C(=O)C1=CNC2=C1C=CC(=C2)F",
"C1=CNC(=O)C(=C1)OCC2=CC(=NC=C2)F",
"C1=CC2=C(C=C1... | [
0.13092464208602905,
0.12979072332382202,
0.12380792200565338,
0.11818616092205048,
0.11597757041454315,
0.11529067158699036,
0.11431236565113068,
0.11394494771957397,
0.11371548473834991,
0.11370392143726349,
0.11370189487934113,
0.11340859532356262,
0.11324937641620636,
0.113224327564239... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,012 | test | Cc1cc(C(=O)O)nn1-c1ccc(F)cc1 | [M+H]+ | null | null | 221.07208 | 20 | null | null | 1,273 | 1,519 | 0.121857 | COC1=CC(=NN1C2=CC=CC=C2F)C=O | 0.16453 | [
"COC1=CC(=NN1C2=CC=CC=C2F)C=O",
"CC1=C2C=CC=C(C2=NC(=N1)CC(=O)O)F",
"CC1=C(C(=NN1)C2=CC=C(C=C2)F)C(=O)O",
"C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F",
"C1CC(=O)C(=C1O)N=NC2=CC=C(C=C2)F",
"CC1=C(C(=NN1)C2=CC=CC=C2F)C(=O)O",
"C1N=CC(=CN1C2=CC=CC=C2F)C(=O)O",
"CC1=C(C(=NO1)C(=O)C2=CC=CC=C2F)N",
"CN1C(=O)C(=C(N1)C... | [
0.1645304262638092,
0.16375410556793213,
0.16346843540668488,
0.16293108463287354,
0.16275359690189362,
0.16072195768356323,
0.16069841384887695,
0.1600925326347351,
0.15998011827468872,
0.1598871648311615,
0.1596827208995819,
0.1591998189687729,
0.15902742743492126,
0.15900449454784393,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,013 | test | Cc1cc(C(=O)O)nn1-c1ccc(F)cc1 | [M+H]+ | null | null | 221.07208 | 20 | null | null | 882 | 1,519 | 0.114371 | CN1C(=O)CC2=C1C(=CC(=C2)CN=C=O)F | 0.148084 | [
"CN1C(=O)CC2=C1C(=CC(=C2)CN=C=O)F",
"CN1C(=C2C=CC=CC2=C(N1)C(=O)C=O)F",
"C1=CC(=CC(=C1)F)N2C(=O)C=C(N2)CC=O",
"C1CC1N2C=NC3=C2C(=CC(=C3)C(=O)O)F",
"C1CNC(=O)C2=C1C3=CC(=C(C=C3N2)F)O",
"C1=CC=C(C(=C1)N2C(=O)C=C(N2)CC=O)F",
"C1=CC(=CC=C1N2C(=O)C=C(N2)CC=O)F",
"C1C(CN(C1=O)C2=CC=C(C=C2)F)N=C=O",
"CO.C1... | [
0.14808389544487,
0.14449672400951385,
0.14346569776535034,
0.14288055896759033,
0.14191968739032745,
0.1409706473350525,
0.14045864343643188,
0.14017517864704132,
0.14003755152225494,
0.13985127210617065,
0.1396055519580841,
0.139225035905838,
0.1387888342142105,
0.13796433806419373,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,014 | test | Cc1cc(C(=O)O)nn1-c1ccc(F)cc1 | [M+H]+ | null | null | 221.07208 | 60 | null | null | 847 | 1,519 | 0.122276 | C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F | 0.160636 | [
"C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F",
"C1CC(=O)C(=C1O)N=NC2=CC=C(C=C2)F",
"C1N=CC(=CN1C2=CC=CC=C2F)C(=O)O",
"C1C(=NN=C1C(=O)O)CC2=CC=CC=C2F",
"C1CC(=O)C(=C1O)N=NC2=CC(=CC=C2)F",
"COC1=CC(=NN1C2=CC=CC=C2F)C=O",
"CC1=C(C(=NN1)C2=CC=C(C=C2)F)C(=O)O",
"CC1=C(C(=NN1)C2=CC=CC=C2F)C(=O)O",
"CC1=C2C=CC=C(C2=NC(... | [
0.1606358140707016,
0.15972116589546204,
0.15351678431034088,
0.15290352702140808,
0.15287858247756958,
0.15243147313594818,
0.14981520175933838,
0.1477411985397339,
0.14751535654067993,
0.1474822759628296,
0.14726388454437256,
0.14721640944480896,
0.14677929878234863,
0.14659470319747925,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,015 | test | Cc1cc(C(=O)O)nn1-c1ccc(F)cc1 | [M+H]+ | null | null | 221.07208 | 20 | null | null | 156 | 1,519 | 0.081834 | CN1C(=O)CC2=C1C(=CC(=C2)CN=C=O)F | 0.10159 | [
"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",
"CC1C2=C(C(=CC(=C2)CN=C=O)F)NC1=O",
"C1=CC=... | [
0.1015901193022728,
0.09887127578258514,
0.09844044595956802,
0.09517721831798553,
0.09495843946933746,
0.09475129842758179,
0.09431049227714539,
0.09422020614147186,
0.0941939502954483,
0.09385079145431519,
0.09341870248317719,
0.09304995089769363,
0.0926724448800087,
0.09260904788970947,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,016 | test | Cc1cc(C(=O)O)nn1-c1ccc(F)cc1 | [M+H]+ | null | null | 221.07208 | 60 | null | null | 746 | 1,519 | 0.12246 | C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F | 0.159876 | [
"C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F",
"C1CC(=O)C(=C1O)N=NC2=CC=C(C=C2)F",
"C1CC(=O)C(=C1O)N=NC2=CC(=CC=C2)F",
"C1N=CC(=CN1C2=CC=CC=C2F)C(=O)O",
"C1C(=NN=C1C(=O)O)CC2=CC=CC=C2F",
"COC1=CC(=NN1C2=CC=CC=C2F)C=O",
"CC1=C(C(=NN1)C2=CC=C(C=C2)F)C(=O)O",
"C1CC1N2C(=O)C3=C(C=CC=C3F)NC2=O",
"CC1=C(C(=NN1)C2=CC=C... | [
0.1598760485649109,
0.15881377458572388,
0.15202216804027557,
0.15148141980171204,
0.1514648199081421,
0.15059709548950195,
0.14806467294692993,
0.14625561237335205,
0.14589151740074158,
0.14554831385612488,
0.14531315863132477,
0.14510832726955414,
0.14496958255767822,
0.14487358927726746... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,017 | test | Cc1cc(C(=O)O)nn1-c1ccc(F)cc1 | [M+H]+ | null | null | 221.07208 | 20 | null | null | 128 | 1,519 | 0.080985 | CN1C(=O)CC2=C1C(=CC(=C2)CN=C=O)F | 0.099343 | [
"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",
"C1=CC=C(C(=C1)CC2=NC(=NO2)CC=O)F",
"C1C(CN(C1=O)C2=CC(=CC=C2)F)N=C=O",
"CC1C2=... | [
0.09934330731630325,
0.09734173119068146,
0.09703806042671204,
0.09378109872341156,
0.0929017961025238,
0.09278777241706848,
0.09249486774206161,
0.09223352372646332,
0.0921366810798645,
0.09151563048362732,
0.09145189821720123,
0.09138274192810059,
0.09112770110368729,
0.09069055318832397... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,018 | test | Cc1cc(C(=O)O)nn1-c1ccc(F)cc1 | [M+Na]+ | null | null | 243.05402 | 20 | null | null | 1,307 | 1,519 | 0.028169 | CC1=C(C=C(N1)C(=O)O)C(=C(C=C)F)C#N | 0.122241 | [
"CC1=C(C=C(N1)C(=O)O)C(=C(C=C)F)C#N",
"C1=CC(=C(C=C1C#N)C(C(CC#N)O)O)F",
"C1=CC(=C(C=C1NCC=CC(=O)O)C#N)F",
"C1=CC(=CC=C1NC(=O)C(=CCO)C#N)F",
"C1=CC(=C(C(=C1)F)C#N)NCC=CC(=O)O",
"CC(=C(C#N)C(=O)NC1=CC(=CC=C1)F)O",
"C1=CC(=C(C(=C1)F)C#N)C(C(CC#N)O)O",
"C1=CC(=C(C=C1C#N)F)C(C(CC#N)O)O",
"C1=CC(=C(C=C1F... | [
0.12224094569683075,
0.12033726274967194,
0.11911731213331223,
0.1185767650604248,
0.11754325032234192,
0.11739200353622437,
0.11697638034820557,
0.11504559218883514,
0.11427555978298187,
0.11409799754619598,
0.11322300881147385,
0.11316496133804321,
0.11312861740589142,
0.1125463247299194... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,019 | test | Cc1cc(C(=O)O)nn1-c1ccc(F)cc1 | [M+Na]+ | null | null | 243.05402 | 20 | null | null | 1,380 | 1,519 | 0.008498 | CC1=C(C=C(N1)C(=O)O)C(=C(C=C)F)C#N | 0.119394 | [
"CC1=C(C=C(N1)C(=O)O)C(=C(C=C)F)C#N",
"C1=CC(=C(C=C1C#N)C(C(CC#N)O)O)F",
"CC(=C(C#N)C(=O)NC1=CC(=CC=C1)F)O",
"C1=CC(=CC=C1NC(=O)C(=CCO)C#N)F",
"C1=CC(=C(C=C1NCC=CC(=O)O)C#N)F",
"C1=CC(=C(C(=C1)F)C#N)NCC=CC(=O)O",
"C1=CC(=C(C(=C1)F)C#N)C(C(CC#N)O)O",
"C1=CC(=C(C=C1C#N)F)C(C(CC#N)O)O",
"CC(=C(C#N)C(=O... | [
0.11939413845539093,
0.11900483071804047,
0.11837410926818848,
0.11758740991353989,
0.11713548749685287,
0.11703625321388245,
0.11572295427322388,
0.11478858441114426,
0.11316698789596558,
0.1129859909415245,
0.11126312613487244,
0.110402911901474,
0.11015326529741287,
0.11006687581539154,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,020 | test | Cc1cc(C(=O)O)nn1-c1ccc(F)cc1 | [M+Na]+ | null | null | 243.05402 | 60 | null | null | 1,209 | 1,519 | 0.052925 | C1=CC=C(C=C1)CN2C(=O)C(=CNC2=O)F | 0.105515 | [
"C1=CC=C(C=C1)CN2C(=O)C(=CNC2=O)F",
"C1=COC(=C1)CNC(=O)C2=C(C=NC=C2)F",
"C1=COC(=C1)CNC(=O)C2=CC(=NC=C2)F",
"CNC(=O)C(=O)C1=CNC2=C1C=CC(=C2)F",
"C1=COC(=C1)CC(=O)NC2=C(C=NC=C2)F",
"C1=COC(=C1)CNC(=O)C2=CC(=CN=C2)F",
"C1=COC(=C1)CNC(=O)C2=CN=C(C=C2)F",
"C1C=C(C(=O)N1)C(=O)NC2=CC=CC=C2F",
"C1=CNC(=O)C... | [
0.10551510751247406,
0.10387381911277771,
0.10344462841749191,
0.10071289539337158,
0.09884760528802872,
0.09814038127660751,
0.0958360880613327,
0.09580199420452118,
0.09507665038108826,
0.09494028985500336,
0.09361612796783447,
0.0933905690908432,
0.09316299110651016,
0.0930841714143753,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,021 | test | Cc1cc(C(=O)O)nn1-c1ccc(F)cc1 | [M+Na]+ | null | null | 243.05402 | 15 | null | null | 1,361 | 1,519 | 0.000983 | CC(=C(C#N)C(=O)NC1=CC(=CC=C1)F)O | 0.118069 | [
"CC(=C(C#N)C(=O)NC1=CC(=CC=C1)F)O",
"C1=CC(=CC=C1NC(=O)C(=CCO)C#N)F",
"C1=CC(=C(C=C1C#N)C(C(CC#N)O)O)F",
"CC1=C(C=C(N1)C(=O)O)C(=C(C=C)F)C#N",
"C1=CC(=C(C(=C1)F)C#N)NCC=CC(=O)O",
"C1=CC(=C(C=C1NCC=CC(=O)O)C#N)F",
"C1=CC(=C(C(=C1)F)C#N)C(C(CC#N)O)O",
"C1=CC(=C(C=C1C#N)F)C(C(CC#N)O)O",
"C1=CC(=C(C=C1F... | [
0.1180686354637146,
0.1171162873506546,
0.11602304875850677,
0.11558359861373901,
0.11501652002334595,
0.11466412991285324,
0.11311128735542297,
0.11274460703134537,
0.11021510511636734,
0.11014530062675476,
0.10992647707462311,
0.10720258206129074,
0.10715435445308685,
0.1069357842206955,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,022 | test | Cc1cc(C(=O)O)nn1-c1ccc(F)cc1 | [M+Na]+ | null | null | 243.05402 | 20 | null | null | 1,381 | 1,519 | 0.007385 | CC(=C(C#N)C(=O)NC1=CC(=CC=C1)F)O | 0.12317 | [
"CC(=C(C#N)C(=O)NC1=CC(=CC=C1)F)O",
"C1=CC(=CC=C1NC(=O)C(=CCO)C#N)F",
"CC1=C(C=C(N1)C(=O)O)C(=C(C=C)F)C#N",
"C1=CC(=C(C=C1NCC=CC(=O)O)C#N)F",
"C1=CC(=C(C=C1C#N)C(C(CC#N)O)O)F",
"C1=CC(=C(C(=C1)F)C#N)NCC=CC(=O)O",
"C1=CC(=C(C(=C1)F)C#N)C(C(CC#N)O)O",
"CC(=C(C#N)C(=O)O)NC1=CC=C(C=C1)F",
"C1=CC(=C(C=C1... | [
0.12317003309726715,
0.1227283924818039,
0.1224667951464653,
0.12048791348934174,
0.12026385962963104,
0.12012183666229248,
0.11713436990976334,
0.11663024872541428,
0.11630156636238098,
0.11424072086811066,
0.11399205029010773,
0.11335976421833038,
0.11326627433300018,
0.11259584873914719... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,023 | test | Cc1nc2cc(F)cc(C(=O)O)c2nc1C | [M+H-H2O]+ | null | null | 203.06152 | 20 | null | null | 67 | 1,519 | 0.083264 | CNC(=O)C(=O)C1=CNC2=C1C=CC(=C2)F | 0.109602 | [
"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=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",
"C1=CC=C(C=C1)CN2C(=O)C(=CNC2=O)F",
"CC1=C(C(=NN1)C2=CC=C(C=C2)F)C(=O)O",
"CC1=C(C(=NN1)C2=CC=CC=C2F)C(=O)O",
"CCC... | [
0.10960248857736588,
0.10230855643749237,
0.09911303222179413,
0.09818189591169357,
0.09787361323833466,
0.09742838889360428,
0.09648880362510681,
0.09514179825782776,
0.09503187984228134,
0.09245307743549347,
0.09176698327064514,
0.09165892004966736,
0.09163826704025269,
0.091592326760292... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,024 | test | Cc1nc2cc(F)cc(C(=O)O)c2nc1C | [M+H-H2O]+ | null | null | 203.06152 | 20 | null | null | 107 | 1,519 | 0.091209 | CNC(=O)C(=O)C1=CNC2=C1C=CC(=C2)F | 0.114935 | [
"CNC(=O)C(=O)C1=CNC2=C1C=CC(=C2)F",
"C1=CC=C(C=C1)CN2C(=O)C(=CNC2=O)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",
"CC1=C(C(=NN1)C2=CC=CC=C2F)C(=O)O",
"C1CC(=O)C(=C1O)N=NC2=CC=C(C=C2)F",
"C1CC(... | [
0.11493542045354843,
0.10838423669338226,
0.10807853937149048,
0.10723873972892761,
0.10716012120246887,
0.1068374365568161,
0.10400842130184174,
0.10397440195083618,
0.10393084585666656,
0.1037512943148613,
0.1037483811378479,
0.10321809351444244,
0.10199278593063354,
0.10157212615013123,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,025 | test | Cc1nc2cc(F)cc(C(=O)O)c2nc1C | [M+H-H2O]+ | null | null | 203.06152 | 20 | null | null | 33 | 1,519 | 0.077323 | CNC(=O)C(=O)C1=CNC2=C1C=CC(=C2)F | 0.100681 | [
"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",
"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",
"CCC1=NC2=C(C=C(C(=C2)F)C=O)NC1=O",
"C1=CC=C(C=C1)CN2C(=O)C(=CNC2=O)F",
"CN1... | [
0.1006813794374466,
0.09252652525901794,
0.08787967264652252,
0.08767026662826538,
0.08701331913471222,
0.08602550625801086,
0.08478029072284698,
0.08456365764141083,
0.08447334915399551,
0.08441723883152008,
0.08405999839305878,
0.08401225507259369,
0.08314293622970581,
0.0825566649436950... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,026 | test | Cc1nc2cc(F)cc(C(=O)O)c2nc1C | [M+H-H2O]+ | null | null | 203.06152 | 45 | null | null | 634 | 1,519 | 0.093659 | C1=COC(=C1)CNC(=O)C2=CC(=NC=C2)F | 0.124007 | [
"C1=COC(=C1)CNC(=O)C2=CC(=NC=C2)F",
"C1CC(=O)C(=C1O)N=NC2=CC=C(C=C2)F",
"C1=CC=C(C=C1)CN2C(=O)C(=CNC2=O)F",
"C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F",
"C1=CNC(=O)C(=C1)OCC2=CC(=NC=C2)F",
"C1CC(=O)C(=C1O)N=NC2=CC(=CC=C2)F",
"C1=COC(=C1)CNC(=O)C2=C(C=NC=C2)F",
"C1=COC(=C1)CC(=O)NC2=C(C=NC=C2)F",
"C1=CC=C(C=C1)... | [
0.12400694936513901,
0.12200736254453659,
0.12153379619121552,
0.12137721478939056,
0.12110945582389832,
0.12037841975688934,
0.11968299746513367,
0.11877849698066711,
0.11771885305643082,
0.11725583672523499,
0.11684936285018921,
0.11609327793121338,
0.11580632627010345,
0.115716047585010... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,027 | test | Cc1nc2cc(F)cc(C(=O)O)c2nc1C | [M+H]+ | null | null | 221.07208 | 20 | null | null | 1 | 1,519 | 0.175398 | Cc1nc2cc(F)cc(C(=O)O)c2nc1C | 0.175398 | [
"Cc1nc2cc(F)cc(C(=O)O)c2nc1C",
"C1C(=O)NC2=C3N1C=CC3=CC(=C2F)CO",
"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(=C3)C(=O)O)F",
"CN1C(=C2C=CC=CC2=C(N1)C(=O)C=O)F",
"CC1=C2C=CC=C(C2=NC(=N1)CC(=O)O)F",
"C1CC1C2=NC(=NO2)C3=CC(=C(C=C3)O)F",
"CN1C(=O)CC2... | [
0.17539817094802856,
0.1693146526813507,
0.1685243844985962,
0.16836363077163696,
0.16793668270111084,
0.164057195186615,
0.16330909729003906,
0.1624789983034134,
0.1623554229736328,
0.161586731672287,
0.16145947575569153,
0.16084766387939453,
0.16071557998657227,
0.1607038676738739,
0.1... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,028 | test | Cc1nc2cc(F)cc(C(=O)O)c2nc1C | [M+H]+ | null | null | 221.07208 | 20 | null | null | 1 | 1,519 | 0.164516 | Cc1nc2cc(F)cc(C(=O)O)c2nc1C | 0.164516 | [
"Cc1nc2cc(F)cc(C(=O)O)c2nc1C",
"C1CC1N2C=NC3=C2C(=CC(=C3)C(=O)O)F",
"C1C(=O)NC2=C3N1C=CC3=CC(=C2F)CO",
"C1CC1C2=NC3=C(N2)C=C(C(=C3)C(=O)O)F",
"C1CNC(=O)C2=C1C3=CC(=C(C=C3N2)F)O",
"COC1=CN=C2C=CC(=C(C2=N1)C3CO3)F",
"C1C(C1C(=O)O)C2=NC3=C(N2)C=C(C=C3)F",
"CN1C(=O)CC2=C1C(=CC(=C2)CN=C=O)F",
"C1C(O1)CN2... | [
0.16451607644557953,
0.16005195677280426,
0.15703102946281433,
0.15382617712020874,
0.15061962604522705,
0.14755472540855408,
0.14748859405517578,
0.1473488062620163,
0.147182896733284,
0.14692696928977966,
0.14616186916828156,
0.1459943801164627,
0.14579154551029205,
0.1456068456172943,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,029 | test | Cc1nc2cc(F)cc(C(=O)O)c2nc1C | [M+H]+ | null | null | 221.07208 | 60 | null | null | 2 | 1,519 | 0.139098 | C1CC2(C3=C1C=C(C=C3)F)C(=O)N=C(O2)N | 0.141338 | [
"C1CC2(C3=C1C=C(C=C3)F)C(=O)N=C(O2)N",
"Cc1nc2cc(F)cc(C(=O)O)c2nc1C",
"C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F",
"C1CC2(C3=C1C(=CC=C3)F)C(=O)N=C(O2)N",
"C1CC(=O)C(=C1O)N=NC2=CC=C(C=C2)F",
"C1CN(C(=O)C12C3=CC=CC=C3C(=O)N2)F",
"C1C2=C(CO1)NN(C2=O)C3=CC=CC=C3F",
"C1CNC(=O)C2=C1C3=CC(=C(C=C3N2)F)O",
"C1CC1N2C(=O... | [
0.14133810997009277,
0.13909849524497986,
0.13658174872398376,
0.13621816039085388,
0.13621188700199127,
0.13576039671897888,
0.13487395644187927,
0.13474532961845398,
0.13434427976608276,
0.13416074216365814,
0.1341315656900406,
0.13281193375587463,
0.13182727992534637,
0.1316726207733154... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,030 | test | Cc1nc2cc(F)cc(C(=O)O)c2nc1C | [M+H]+ | null | null | 221.07208 | 20 | null | null | 1 | 1,519 | 0.112015 | Cc1nc2cc(F)cc(C(=O)O)c2nc1C | 0.112015 | [
"Cc1nc2cc(F)cc(C(=O)O)c2nc1C",
"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",
"COC(=O)C1=C(N=C2C(=C1)C=CC=N2)CF",
"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",
"CO.C1=CC(=C(... | [
0.11201459169387817,
0.11190536618232727,
0.10680688917636871,
0.10617954283952713,
0.10425688326358795,
0.10419414937496185,
0.10414774715900421,
0.10377291589975357,
0.10334110260009766,
0.10323217511177063,
0.10276886820793152,
0.10233753174543381,
0.10215474665164948,
0.102057926356792... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,031 | test | Cc1nc2cc(F)cc(C(=O)O)c2nc1C | [M+H]+ | null | null | 221.07208 | 45 | null | null | 1 | 1,519 | 0.141814 | Cc1nc2cc(F)cc(C(=O)O)c2nc1C | 0.141814 | [
"Cc1nc2cc(F)cc(C(=O)O)c2nc1C",
"C1CC1N2C=NC3=C2C(=CC(=C3)C(=O)O)F",
"C1CC1C2=NC3=C(N2)C=C(C(=C3)C(=O)O)F",
"C1C(C1C(=O)O)C2=NC3=C(N2)C=C(C=C3)F",
"C1C(=O)NC2=C3N1C=CC3=CC(=C2F)CO",
"C1CNC(=O)C2=C1C3=CC(=C(C=C3N2)F)O",
"C1C(C1C(=O)O)C2=NC3=C(N2)C=CC=C3F",
"C1C2=C(C=CC(=O)N2)C3C(O1)C=C(C=N3)F",
"C1CC1... | [
0.1418139487504959,
0.13888844847679138,
0.13533416390419006,
0.13456040620803833,
0.13318482041358948,
0.1327161341905594,
0.13239605724811554,
0.13146330416202545,
0.13139644265174866,
0.13030177354812622,
0.12902642786502838,
0.1289462000131607,
0.12891434133052826,
0.12855921685695648,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,032 | test | Cc1nn(-c2cc(F)ccc2)cc1C(=O)O | [M+H]+ | null | null | 221.07208 | 20 | null | null | 11 | 1,519 | 0.137112 | C1=CC2=C(C=CC(=O)N2CC(=O)N)C(=C1)F | 0.143468 | [
"C1=CC2=C(C=CC(=O)N2CC(=O)N)C(=C1)F",
"C1CNC(=O)C2=C1C3=CC(=C(C=C3N2)F)O",
"C1=CC=C2C(=C1)C=C(C(=O)N2)C(=O)NCF",
"C1CC2(C3=C1C=C(C=C3)F)C(=O)N=C(O2)N",
"CN1C=C(C(=O)C2=C1C=C(C=C2)F)C(=O)N",
"C1=CC2=C(C=CC(=N2)NCC(=O)O)C=C1F",
"C1CC2(C3=C1C(=CC=C3)F)C(=O)N=C(O2)N",
"C1=CC2=C(C=CC(=O)N2CC(=O)N)C=C1F",
... | [
0.14346840977668762,
0.14121587574481964,
0.1405913084745407,
0.13959509134292603,
0.13854704797267914,
0.1384415179491043,
0.13794752955436707,
0.1377478688955307,
0.1376434862613678,
0.13744525611400604,
0.13711243867874146,
0.1369478404521942,
0.13665565848350525,
0.13603223860263824,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,033 | test | Cc1nn(-c2cc(F)ccc2)cc1C(=O)O | [M+H]+ | null | null | 221.07208 | 20 | null | null | 1 | 1,519 | 0.178733 | Cc1nn(-c2cc(F)ccc2)cc1C(=O)O | 0.178733 | [
"Cc1nn(-c2cc(F)ccc2)cc1C(=O)O",
"C1CNC(=O)C2=C1C3=CC(=C(C=C3N2)F)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",
"C1CC1C2=NC3=C(N2)C=C(C=C3F)C(=O)O",
"C1C(C1C(=O)O)C2=NC3=C(N2)C=C(C=C3)F",
"C1C(C1C(=O)O)C2=NC3=C(N2)C=CC=C3F",
"C1CC2(... | [
0.1787334680557251,
0.1697196662425995,
0.16923528909683228,
0.16804839670658112,
0.16444480419158936,
0.16328835487365723,
0.16305701434612274,
0.16299469769001007,
0.16256766021251678,
0.16193097829818726,
0.1599668264389038,
0.1594080924987793,
0.15847262740135193,
0.1584404706954956,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,034 | test | Cc1nn(-c2cc(F)ccc2)cc1C(=O)O | [M+H]+ | null | null | 221.07208 | 60 | null | null | 648 | 1,519 | 0.102087 | C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F | 0.131118 | [
"C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F",
"C1CC(=O)C(=C1O)N=NC2=CC=C(C=C2)F",
"C1=COC(=C1)C(=O)NNC2=CC=C(C=C2)F",
"C1=COC(=C1)CNC(=O)C2=C(C=NC=C2)F",
"C1=COC(=C1)CNC(=O)C2=CC(=NC=C2)F",
"C1=CC2=C(C=CC(=O)N2CC(=O)N)C(=C1)F",
"C1CC2(C3=C1C=C(C=C3)F)C(=O)N=C(O2)N",
"C1=CC2=C(C=CC(=O)N2CC(=O)N)C=C1F",
"C1C=C(C(... | [
0.13111808896064758,
0.1300526261329651,
0.12995851039886475,
0.12992830574512482,
0.1288626343011856,
0.12828263640403748,
0.12769053876399994,
0.12754380702972412,
0.12692207098007202,
0.12664639949798584,
0.12654688954353333,
0.12555599212646484,
0.12494616210460663,
0.12466349452733994... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,035 | test | Cc1nn(-c2cc(F)ccc2)cc1C(=O)O | [M+H]+ | null | null | 221.07208 | 20 | null | null | 1 | 1,519 | 0.131582 | Cc1nn(-c2cc(F)ccc2)cc1C(=O)O | 0.131582 | [
"Cc1nn(-c2cc(F)ccc2)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",
"C1CC1N2C(=O)C3=C(C=CC(=C3)F)NC2=O",
"CNC(=O)C(=O)C1=CNC2=C1C=CC(=C2)F",
"C1=CC=C(C=C1)N2C(=CC=N2)C(C(=O)O)F",
"CC1C2=C(C(=... | [
0.13158202171325684,
0.11462818086147308,
0.11135422438383102,
0.11079445481300354,
0.10902214050292969,
0.10851234197616577,
0.1085011214017868,
0.10743892192840576,
0.1067878007888794,
0.10676456987857819,
0.10672710835933685,
0.10649096965789795,
0.10624897480010986,
0.10601913183927536... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,036 | test | Cc1nn(-c2cc(F)ccc2)cc1C(=O)O | [M+H]+ | null | null | 221.07208 | 45 | null | null | 44 | 1,519 | 0.110555 | C1CC2(C3=C1C=C(C=C3)F)C(=O)N=C(O2)N | 0.128637 | [
"C1CC2(C3=C1C=C(C=C3)F)C(=O)N=C(O2)N",
"C1CC2(C3=C1C(=CC=C3)F)C(=O)N=C(O2)N",
"C1=CC2=C(C=CC(=O)N2CC(=O)N)C(=C1)F",
"C1CC2(C3=C1C=C(C=C3)F)C(=O)NC(=O)N2",
"C1C2=C(CO1)NN(C2=O)C3=CC=CC=C3F",
"C1CN(C(=O)C12C3=CC=CC=C3C(=O)N2)F",
"C1=CC2=C(C=CC(=O)N2CC(=O)N)C=C1F",
"C1CC2(C3=C1C=CC(=C3)F)C(=O)NC(=O)N2",
... | [
0.12863732874393463,
0.12308511137962341,
0.12197011709213257,
0.1203269511461258,
0.11974294483661652,
0.11934544146060944,
0.11826297640800476,
0.11777099221944809,
0.11757244914770126,
0.1175624281167984,
0.11735465377569199,
0.11555983871221542,
0.11538268625736237,
0.11530908197164536... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,037 | test | Cc1nn(-c2cc(F)ccc2)cc1C(=O)O | [M+H]+ | null | null | 221.07208 | 60 | null | null | 699 | 1,519 | 0.100203 | C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F | 0.130256 | [
"C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F",
"C1=COC(=C1)C(=O)NNC2=CC=C(C=C2)F",
"C1=COC(=C1)CNC(=O)C2=C(C=NC=C2)F",
"C1CC(=O)C(=C1O)N=NC2=CC=C(C=C2)F",
"C1=COC(=C1)CNC(=O)C2=CC(=NC=C2)F",
"C1=CC2=C(C=CC(=O)N2CC(=O)N)C(=C1)F",
"C1CC2(C3=C1C=C(C=C3)F)C(=O)N=C(O2)N",
"C1=CC2=C(C=CC(=O)N2CC(=O)N)C=C1F",
"C1C=C(C(... | [
0.13025639951229095,
0.12943196296691895,
0.12937742471694946,
0.1292126476764679,
0.12832558155059814,
0.1270304173231125,
0.12683060765266418,
0.1264341175556183,
0.12633174657821655,
0.12596508860588074,
0.125747948884964,
0.12487449496984482,
0.12396112084388733,
0.12372785806655884,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,038 | test | Cc1nn(-c2cc(F)ccc2)cc1C(=O)O | [M+H]+ | null | null | 221.07208 | 20 | null | null | 1 | 1,519 | 0.129644 | Cc1nn(-c2cc(F)ccc2)cc1C(=O)O | 0.129644 | [
"Cc1nn(-c2cc(F)ccc2)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",
"C1CC1N2C(=O)C3=C(C=CC(=C3)F)NC2=O",
"CN1C(=C2C=CC=CC2=C(N1)C(=O)C=O)F",
"CNC(=O)C(=O)C1=CNC2=C1C=CC(=C2)F",
"C1C(CN(C1=O)C2=CC(=CC=C2)F)N=C=O",
"C1=CC=C(C=C1)... | [
0.12964379787445068,
0.11248637735843658,
0.10942475497722626,
0.10922609269618988,
0.107038214802742,
0.1068771481513977,
0.10654811561107635,
0.10528220236301422,
0.10521090030670166,
0.10490719974040985,
0.10485702753067017,
0.10417865961790085,
0.10397279262542725,
0.10396765172481537,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,039 | test | Cc1nn(-c2cc(F)ccc2)cc1C(=O)O | [M+H]+ | null | null | 221.07208 | 45 | null | null | 41 | 1,519 | 0.110124 | C1CC2(C3=C1C=C(C=C3)F)C(=O)N=C(O2)N | 0.128269 | [
"C1CC2(C3=C1C=C(C=C3)F)C(=O)N=C(O2)N",
"C1CC2(C3=C1C(=CC=C3)F)C(=O)N=C(O2)N",
"C1=CC2=C(C=CC(=O)N2CC(=O)N)C(=C1)F",
"C1CC2(C3=C1C=C(C=C3)F)C(=O)NC(=O)N2",
"C1CN(C(=O)C12C3=CC=CC=C3C(=O)N2)F",
"C1C2=C(CO1)NN(C2=O)C3=CC=CC=C3F",
"C1CC2(C3=C1C=CC(=C3)F)C(=O)NC(=O)N2",
"C1=CC2=C(C=CC(=O)N2CC(=O)N)C=C1F",
... | [
0.12826929986476898,
0.12267115712165833,
0.12113762646913528,
0.12023866921663284,
0.11927901208400726,
0.11910364776849747,
0.11758321523666382,
0.11746995151042938,
0.1169276237487793,
0.11683185398578644,
0.11669006198644638,
0.11517360806465149,
0.11500045657157898,
0.1146270260214805... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,040 | test | Cn1cc(-c2cc(C(=O)O)c(F)cc2)cn1 | [M+H]+ | null | null | 221.07208 | 20 | null | null | 2 | 1,519 | 0.196661 | C1C(=O)NC2=C3N1C=CC3=CC(=C2F)CO | 0.201154 | [
"C1C(=O)NC2=C3N1C=CC3=CC(=C2F)CO",
"Cn1cc(-c2cc(C(=O)O)c(F)cc2)cn1",
"C1CC1C2=NC3=C(N2)C=C(C(=C3)C(=O)O)F",
"C1COC2=C1C=CC(=C2C3=CC(=NO3)N)F",
"C1CC1N2C=NC3=C2C(=CC(=C3)C(=O)O)F",
"C1CNC(=O)C2=C1C3=CC(=C(C=C3N2)F)O",
"C1COC2=C1C(=C(C=C2)F)C3=CC(=NO3)N",
"C1CC2(C3=C1C(=CC=C3)F)C(=O)N=C(O2)N",
"C1CC1(... | [
0.2011536806821823,
0.19666102528572083,
0.1935417503118515,
0.19191540777683258,
0.18981477618217468,
0.18913687765598297,
0.18793174624443054,
0.18775835633277893,
0.18704190850257874,
0.18613377213478088,
0.18542565405368805,
0.18519482016563416,
0.18506628274917603,
0.18459472060203552... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,041 | test | Cn1cc(-c2cc(C(=O)O)c(F)cc2)cn1 | [M+H]+ | null | null | 221.07208 | 20 | null | null | 1 | 1,519 | 0.218756 | Cn1cc(-c2cc(C(=O)O)c(F)cc2)cn1 | 0.218756 | [
"Cn1cc(-c2cc(C(=O)O)c(F)cc2)cn1",
"C1C(=O)NC2=C3N1C=CC3=CC(=C2F)CO",
"C1CC1N2C=NC3=C2C(=CC(=C3)C(=O)O)F",
"C1CC1C2=NC3=C(N2)C=C(C(=C3)C(=O)O)F",
"C1CNC(=O)C2=C1C3=CC(=C(C=C3N2)F)O",
"C1C(O1)CN2C3=C(C=CC(=C3)F)N=CC2=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",
"C1CC... | [
0.21875566244125366,
0.20967280864715576,
0.20384380221366882,
0.20071560144424438,
0.194523423910141,
0.19317057728767395,
0.1929539144039154,
0.1924663782119751,
0.19230011105537415,
0.19098202884197235,
0.1897132396697998,
0.18940749764442444,
0.1893661916255951,
0.1890099197626114,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,042 | test | Cn1cc(-c2cc(C(=O)O)c(F)cc2)cn1 | [M+H]+ | null | null | 221.07208 | 60 | null | null | 476 | 1,519 | 0.116683 | C1=COC(=C1)C(=O)NNC2=CC=C(C=C2)F | 0.146212 | [
"C1=COC(=C1)C(=O)NNC2=CC=C(C=C2)F",
"C1CC2(C3=C1C=C(C=C3)F)C(=O)N=C(O2)N",
"C1CN(C(=O)C12C3=CC=CC=C3C(=O)N2)F",
"C1C2=C(CO1)NN(C2=O)C3=CC=CC=C3F",
"C1CC2(C3=C1C=C(C=C3)F)C(=O)NC(=O)N2",
"C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F",
"C1C2=C(CO1)NN(C2=O)C3=CC(=CC=C3)F",
"C1CC(=O)C(=C1O)N=NC2=CC=C(C=C2)F",
"C1C(=N... | [
0.14621224999427795,
0.14407005906105042,
0.1432802677154541,
0.1426806002855301,
0.13978813588619232,
0.13945543766021729,
0.1388978213071823,
0.13888171315193176,
0.13871239125728607,
0.13856211304664612,
0.13842391967773438,
0.13804347813129425,
0.13754965364933014,
0.1372370719909668,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,043 | test | Cn1cc(-c2cc(C(=O)O)c(F)cc2)cn1 | [M+H]+ | null | null | 221.07208 | 20 | null | null | 1 | 1,519 | 0.138282 | Cn1cc(-c2cc(C(=O)O)c(F)cc2)cn1 | 0.138282 | [
"Cn1cc(-c2cc(C(=O)O)c(F)cc2)cn1",
"CN1C(=O)CC2=C1C(=CC(=C2)CN=C=O)F",
"C1=CC=C(C(=C1)N2C(=O)C=C(N2)CC=O)F",
"C1=CC(=CC(=C1)F)N2C(=O)C=C(N2)CC=O",
"C1CC1N2C(=O)C3=C(C=CC(=C3)F)NC2=O",
"C1C(CN(C1=O)C2=CC=C(C=C2)F)N=C=O",
"C1C(CN(C1=O)C2=CC(=CC=C2)F)N=C=O",
"COC(=O)C1=C(N=C2C(=C1)C=CC=N2)CF",
"CC1C2=C(... | [
0.13828161358833313,
0.11043800413608551,
0.10789844393730164,
0.10763199627399445,
0.1070433035492897,
0.1066138744354248,
0.10551884770393372,
0.10393639653921127,
0.10364171862602234,
0.10362683981657028,
0.10295373201370239,
0.1026371568441391,
0.10259771347045898,
0.1025930643081665,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,044 | test | Cn1cc(-c2cc(C(=O)O)c(F)cc2)cn1 | [M+H]+ | null | null | 221.07208 | 45 | null | null | 49 | 1,519 | 0.11081 | C1CC2(C3=C1C=C(C=C3)F)C(=O)N=C(O2)N | 0.128836 | [
"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",
"C1=COC(=C1)C(=O)NNC2=CC=C(C=C2)F",
"C1CC2(C3=C1C=CC(=C3)F)C(=O)NC(=O)N2",
... | [
0.12883581221103668,
0.1277151107788086,
0.124099001288414,
0.1223582923412323,
0.12171094119548798,
0.11900173127651215,
0.11880211532115936,
0.11828245222568512,
0.11803102493286133,
0.11776536703109741,
0.11771468818187714,
0.11681915819644928,
0.11656786501407623,
0.11608636379241943,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,045 | test | Cn1cc(-c2cc(C(=O)O)c(F)cc2)cn1 | [M+H]+ | null | null | 221.07208 | 60 | null | null | 486 | 1,519 | 0.115553 | C1=COC(=C1)C(=O)NNC2=CC=C(C=C2)F | 0.145291 | [
"C1=COC(=C1)C(=O)NNC2=CC=C(C=C2)F",
"C1CC2(C3=C1C=C(C=C3)F)C(=O)N=C(O2)N",
"C1CN(C(=O)C12C3=CC=CC=C3C(=O)N2)F",
"C1C2=C(CO1)NN(C2=O)C3=CC=CC=C3F",
"C1CC2(C3=C1C=C(C=C3)F)C(=O)NC(=O)N2",
"C1CC(=O)C(=C1O)N=NC2=CC=CC=C2F",
"C1CC(=O)C(=C1O)N=NC2=CC=C(C=C2)F",
"C1C2=C(CO1)NN(C2=O)C3=CC(=CC=C3)F",
"C1C(=N... | [
0.14529135823249817,
0.1432001292705536,
0.14270885288715363,
0.14177829027175903,
0.13915137946605682,
0.1386503279209137,
0.13807889819145203,
0.13796743750572205,
0.13782601058483124,
0.13754169642925262,
0.13752183318138123,
0.13699306547641754,
0.13650336861610413,
0.1364857703447342,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,046 | test | Cn1cc(-c2cc(C(=O)O)c(F)cc2)cn1 | [M+H]+ | null | null | 221.07208 | 20 | null | null | 1 | 1,519 | 0.135395 | Cn1cc(-c2cc(C(=O)O)c(F)cc2)cn1 | 0.135395 | [
"Cn1cc(-c2cc(C(=O)O)c(F)cc2)cn1",
"CN1C(=O)CC2=C1C(=CC(=C2)CN=C=O)F",
"C1=CC=C(C(=C1)N2C(=O)C=C(N2)CC=O)F",
"C1=CC(=CC(=C1)F)N2C(=O)C=C(N2)CC=O",
"C1CC1N2C(=O)C3=C(C=CC(=C3)F)NC2=O",
"C1C(CN(C1=O)C2=CC=C(C=C2)F)N=C=O",
"C1C(CN(C1=O)C2=CC(=CC=C2)F)N=C=O",
"COC(=O)C1=C(N=C2C(=C1)C=CC=N2)CF",
"CC1C2=C(... | [
0.1353946328163147,
0.10822996497154236,
0.10647103935480118,
0.10611257702112198,
0.10547854006290436,
0.10448258370161057,
0.10345889627933502,
0.10196395218372345,
0.10156261920928955,
0.10136242210865021,
0.10122707486152649,
0.10099287331104279,
0.100908063352108,
0.10076000541448593,... | 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.