sample_idx int64 503k 560k | fold stringclasses 1
value | smiles stringlengths 11 317 | adduct stringclasses 11
values | precursor_type null | ionmode null | precursor_mz float64 115 1.47k | collision_energy float64 15 75 | instrument_type null | spectrum_id null | rank int64 1 31.5k | n_candidates int64 2 31.5k | gt_score float64 -0.36 0.72 | top1_smiles stringlengths 8 317 | top1_score float64 -0.31 0.74 | top_candidates listlengths 2 50 | top_scores listlengths 2 50 | method stringclasses 4
values | display_name stringclasses 4
values | score_semantics stringclasses 1
value | zero_spectrum_embedding int64 0 0 ⌀ | tie_break_rule stringclasses 1
value | n_top_score_ties int64 1 3 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
505,347 | test | Cc1c(S(=O)(=O)Nc2cn(CC(=O)O)nc2)ccc(Cl)c1 | [M-H]- | null | null | 328.01643 | 60 | null | null | 18 | 698 | 0.10889 | C1=CC(=CC=C1NC=C(C#N)C(=O)NCCCl)S(=O)(=O)O | 0.120227 | [
"C1=CC(=CC=C1NC=C(C#N)C(=O)NCCCl)S(=O)(=O)O",
"CS(=O)(=O)NC(=O)CCC1=NC(=NO1)C2=CC=C(C=C2)Cl",
"CS(=O)(=O)C1=CC(=C(C=C1)Cl)NC(=O)C2=NNC(=O)CC2",
"C1=CSC2=NC(=C(N21)C=CC(=O)NCCOCC(=O)O)Cl",
"CC(=O)NC1=C(C(=CS1)Cl)C(=O)NC2CCC(=O)NC2=O",
"CC1=C(C(=O)NC(=O)N1)S(=O)(=O)NCC2=CC=CC=C2Cl",
"C1=CC(=CC=C1NC(=O)C(=... | [
0.12022707611322403,
0.11809679120779037,
0.1179342269897461,
0.11654828488826752,
0.11591170728206635,
0.11501678824424744,
0.11376260966062546,
0.11211732029914856,
0.11164025962352753,
0.11131724715232849,
0.1106381043791771,
0.11018964648246765,
0.10995440185070038,
0.10979536920785904... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,348 | test | Cc1c(S(=O)(=O)Nc2cn(CC(=O)O)nc2)ccc(Cl)c1 | [M-H]- | null | null | 328.01643 | 30 | null | null | 13 | 698 | 0.099428 | CN(C)S(=O)(=O)C1=CC(=C(C=C1)N2C=C(C=N2)Cl)C(=O)O | 0.114285 | [
"CN(C)S(=O)(=O)C1=CC(=C(C=C1)N2C=C(C=N2)Cl)C(=O)O",
"CNC(=O)COC1=C2C(=C(C=C1)S(=O)(=O)N)C=CC(=N2)Cl",
"C1=CSC2=NC(=C(N21)C=CC(=O)NCCOCC(=O)O)Cl",
"C1=CC2=C(C=CC(=N2)Cl)C=C1S(=O)(=O)NCC(C(=O)N)O",
"CS(=O)(=O)NC(=O)CCC1=NC(=NO1)C2=CC=C(C=C2)Cl",
"CS(=O)(=O)CCN1C(=C(N=N1)C(=O)O)C2=CC=C(C=C2)Cl",
"CN1C(=O)N... | [
0.11428457498550415,
0.10762542486190796,
0.10727177560329437,
0.10662612318992615,
0.10540883243083954,
0.10419954359531403,
0.10312927514314651,
0.10215812921524048,
0.10208942741155624,
0.10054219514131546,
0.09973026812076569,
0.09964081645011902,
0.0994279533624649,
0.0983410477638244... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,349 | test | Cc1c(S(=O)(=O)Nc2cn(CC(=O)O)nc2)ccc(Cl)c1 | [M-H]- | null | null | 328.01643 | 20 | null | null | 3 | 698 | 0.096742 | CN(C)S(=O)(=O)C1=CC(=C(C=C1)N2C=C(C=N2)Cl)C(=O)O | 0.105588 | [
"CN(C)S(=O)(=O)C1=CC(=C(C=C1)N2C=C(C=N2)Cl)C(=O)O",
"CN1C(=O)N(C(=O)N(C1=S)C)C2=CC(=C(C=C2)Cl)C(O)O",
"Cc1c(S(=O)(=O)Nc2cn(CC(=O)O)nc2)ccc(Cl)c1",
"CNC(=O)COC1=C2C(=C(C=C1)S(=O)(=O)N)C=CC(=N2)Cl",
"CS(=O)(=O)CCN1C(=C(N=N1)C(=O)O)C2=CC=C(C=C2)Cl",
"C1C(CN1S(=O)(=O)C2=C(NC3=C2C=C(C=C3)Cl)C(=O)N)O",
"C1=CC... | [
0.1055884137749672,
0.09814979881048203,
0.09674178808927536,
0.09613414853811264,
0.09201359748840332,
0.09164277464151382,
0.09055973589420319,
0.08814075589179993,
0.08762221038341522,
0.08704736828804016,
0.0868297666311264,
0.08663059026002884,
0.08625970035791397,
0.08463102579116821... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,350 | test | CC(C(=O)Nc1cn(C)nc1)n1nc(C(F)(F)F)ccc1=O | [M-H]- | null | null | 314.08703 | 20 | null | null | 3 | 214 | 0.090787 | CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C | 0.102928 | [
"CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C",
"CN1C(=O)N(N=N1)CC(=O)NCC2=CC=CC=C2C(F)(F)F",
"CC(C(=O)Nc1cn(C)nc1)n1nc(C(F)(F)F)ccc1=O",
"CC1=CC=C(C(=O)N1C)C(=O)NCC2=NC(=NN2)C(F)(F)F",
"CC1=C(C=NC2=NC(=NN12)C(F)(F)F)C(=O)N3CCOCC3",
"CNNC(=NC)C1=NC(=NO1)C2=CC=C(C=C2)OC(F)(F)F",
"C1=CC2=NC=CN2C(=C1)NC(=O... | [
0.10292822122573853,
0.09295932948589325,
0.09078716486692429,
0.08911540359258652,
0.08566243201494217,
0.08551733940839767,
0.08500020205974579,
0.08491646498441696,
0.08231553435325623,
0.081131711602211,
0.08044269680976868,
0.07807983458042145,
0.07733404636383057,
0.0763169676065445,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,351 | test | CC(C(=O)Nc1cn(C)nc1)n1nc(C(F)(F)F)ccc1=O | [M-H]- | null | null | 314.08703 | 20 | null | null | 4 | 214 | 0.088491 | CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C | 0.104109 | [
"CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C",
"CC1=CC=C(C(=O)N1C)C(=O)NCC2=NC(=NN2)C(F)(F)F",
"CN1C(=O)N(N=N1)CC(=O)NCC2=CC=CC=C2C(F)(F)F",
"CC(C(=O)Nc1cn(C)nc1)n1nc(C(F)(F)F)ccc1=O",
"CNNC(=NC)C1=NC(=NO1)C2=CC=C(C=C2)OC(F)(F)F",
"CC1=C(C=NC2=NC(=NN12)C(F)(F)F)C(=O)N3CCOCC3",
"CC1=C(NC(=C1C(=O)C)C)C(=... | [
0.10410870611667633,
0.09286878257989883,
0.0906188040971756,
0.08849135786294937,
0.08655358105897903,
0.08439134061336517,
0.08235905319452286,
0.08173371106386185,
0.08029250055551529,
0.07876832783222198,
0.07872383296489716,
0.07819698750972748,
0.07723867893218994,
0.0746503472328186... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,352 | test | CC(C(=O)Nc1cn(C)nc1)n1nc(C(F)(F)F)ccc1=O | [M-H]- | null | null | 314.08703 | 60 | null | null | 3 | 214 | 0.084575 | CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C | 0.092482 | [
"CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C",
"CN1C(=O)N(N=N1)CC(=O)NCC2=CC=CC=C2C(F)(F)F",
"CC(C(=O)Nc1cn(C)nc1)n1nc(C(F)(F)F)ccc1=O",
"CN1C=C(C=N1)CNC(=O)NC2=CC(=CNC2=O)C(F)(F)F",
"CC1=CC=C(C(=O)N1C)C(=O)NCC2=NC(=NN2)C(F)(F)F",
"CC1=C(C=NC2=NC(=NN12)C(F)(F)F)C(=O)N3CCOCC3",
"C1=CC2=NC=CN2C(=C1)NC(=O... | [
0.09248211234807968,
0.08479107171297073,
0.08457484841346741,
0.07939527928829193,
0.07863427698612213,
0.07659991085529327,
0.07572223246097565,
0.07492800801992416,
0.07491891086101532,
0.07266815751791,
0.0702434852719307,
0.06914052367210388,
0.06910985708236694,
0.0680263340473175,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,353 | test | CC(C(=O)Nc1cn(C)nc1)n1nc(C(F)(F)F)ccc1=O | [M-H]- | null | null | 314.08703 | 15 | null | null | 5 | 214 | 0.080925 | CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C | 0.098686 | [
"CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C",
"CC1=CC=C(C(=O)N1C)C(=O)NCC2=NC(=NN2)C(F)(F)F",
"CN1C(=O)N(N=N1)CC(=O)NCC2=CC=CC=C2C(F)(F)F",
"CNNC(=NC)C1=NC(=NO1)C2=CC=C(C=C2)OC(F)(F)F",
"CC(C(=O)Nc1cn(C)nc1)n1nc(C(F)(F)F)ccc1=O",
"CC1=C(C=NC2=NC(=NN12)C(F)(F)F)C(=O)N3CCOCC3",
"CC1=C(NC(=C1C(=O)C)C)C(=... | [
0.09868597984313965,
0.09015095978975296,
0.08193781226873398,
0.08147422969341278,
0.08092506229877472,
0.07671445608139038,
0.0761716440320015,
0.07470755279064178,
0.07330691814422607,
0.07235509157180786,
0.07090862095355988,
0.07032869756221771,
0.0699412003159523,
0.06963889300823212... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,354 | test | CC(C(=O)Nc1cn(C)nc1)n1nc(C(F)(F)F)ccc1=O | [M-H]- | null | null | 314.08703 | 20 | null | null | 4 | 214 | 0.084953 | CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C | 0.100112 | [
"CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C",
"CC1=CC=C(C(=O)N1C)C(=O)NCC2=NC(=NN2)C(F)(F)F",
"CN1C(=O)N(N=N1)CC(=O)NCC2=CC=CC=C2C(F)(F)F",
"CC(C(=O)Nc1cn(C)nc1)n1nc(C(F)(F)F)ccc1=O",
"CNNC(=NC)C1=NC(=NO1)C2=CC=C(C=C2)OC(F)(F)F",
"CC1=C(C=NC2=NC(=NN12)C(F)(F)F)C(=O)N3CCOCC3",
"CN1C=C(C=N1)CNC(=O)NC2=C... | [
0.10011220723390579,
0.08976948261260986,
0.0855298787355423,
0.08495330810546875,
0.08240582793951035,
0.07912477105855942,
0.07849150896072388,
0.07756691426038742,
0.0755620151758194,
0.0749116912484169,
0.0735735073685646,
0.07253830879926682,
0.07249504327774048,
0.07204972207546234,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,355 | test | CC(C(=O)Nc1cn(C)nc1)n1nc(C(F)(F)F)ccc1=O | [M-H]- | null | null | 314.08703 | 60 | null | null | 3 | 214 | 0.084584 | CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C | 0.092477 | [
"CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C",
"CN1C(=O)N(N=N1)CC(=O)NCC2=CC=CC=C2C(F)(F)F",
"CC(C(=O)Nc1cn(C)nc1)n1nc(C(F)(F)F)ccc1=O",
"CN1C=C(C=N1)CNC(=O)NC2=CC(=CNC2=O)C(F)(F)F",
"CC1=CC=C(C(=O)N1C)C(=O)NCC2=NC(=NN2)C(F)(F)F",
"CC1=C(C=NC2=NC(=NN12)C(F)(F)F)C(=O)N3CCOCC3",
"C1=CC2=NC=CN2C(=C1)NC(=O... | [
0.09247724711894989,
0.08478693664073944,
0.08458412438631058,
0.0793900266289711,
0.07862752676010132,
0.07658903300762177,
0.07573014497756958,
0.0749199315905571,
0.07491085678339005,
0.07265802472829819,
0.07023504376411438,
0.06913230568170547,
0.0691060796380043,
0.06802709400653839,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,356 | test | CC(C(=O)Nc1cn(C)nc1)n1nc(C(F)(F)F)ccc1=O | [M-H]- | null | null | 314.08703 | 15 | null | null | 5 | 214 | 0.080898 | CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C | 0.09868 | [
"CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C",
"CC1=CC=C(C(=O)N1C)C(=O)NCC2=NC(=NN2)C(F)(F)F",
"CN1C(=O)N(N=N1)CC(=O)NCC2=CC=CC=C2C(F)(F)F",
"CNNC(=NC)C1=NC(=NO1)C2=CC=C(C=C2)OC(F)(F)F",
"CC(C(=O)Nc1cn(C)nc1)n1nc(C(F)(F)F)ccc1=O",
"CC1=C(C=NC2=NC(=NN12)C(F)(F)F)C(=O)N3CCOCC3",
"CC1=C(NC(=C1C(=O)C)C)C(=... | [
0.09868014603853226,
0.09015122801065445,
0.08193147927522659,
0.08147302269935608,
0.08089829981327057,
0.07671354711055756,
0.07617010921239853,
0.07470235973596573,
0.07330301403999329,
0.07235584408044815,
0.0709245353937149,
0.07030796259641647,
0.06992543488740921,
0.0696414634585380... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,357 | test | CC(C(=O)Nc1cn(C)nc1)n1nc(C(F)(F)F)ccc1=O | [M-H]- | null | null | 314.08703 | 20 | null | null | 4 | 214 | 0.084936 | CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C | 0.100111 | [
"CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C",
"CC1=CC=C(C(=O)N1C)C(=O)NCC2=NC(=NN2)C(F)(F)F",
"CN1C(=O)N(N=N1)CC(=O)NCC2=CC=CC=C2C(F)(F)F",
"CC(C(=O)Nc1cn(C)nc1)n1nc(C(F)(F)F)ccc1=O",
"CNNC(=NC)C1=NC(=NO1)C2=CC=C(C=C2)OC(F)(F)F",
"CC1=C(C=NC2=NC(=NN12)C(F)(F)F)C(=O)N3CCOCC3",
"CN1C=C(C=N1)CNC(=O)NC2=C... | [
0.10011070966720581,
0.08977176249027252,
0.0855284333229065,
0.08493640273809433,
0.08240728080272675,
0.07912703603506088,
0.07849076390266418,
0.07756823301315308,
0.07556550204753876,
0.07489919662475586,
0.07357235252857208,
0.07252912223339081,
0.072509765625,
0.07205419987440109,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,358 | test | CC(C(=O)Nc1cn(C)nc1)n1nc(C(F)(F)F)ccc1=O | [M+Cl]- | null | null | 350.06371 | 20 | null | null | 23 | 214 | -0.011518 | C=CC(=O)NCC(C=O)N.C1=CC(=C(C(=C1F)N=[N+]=[N-])F)F | 0.012901 | [
"C=CC(=O)NCC(C=O)N.C1=CC(=C(C(=C1F)N=[N+]=[N-])F)F",
"C1=CC(=C(C(=C1F)N=[N+]=[N-])F)F.C(CN)C(=CC=O)C(=O)N",
"CC(C(=O)NCC(F)(F)F)N1C(=O)C=CC(=N1)N2C=CC=N2",
"COC1=NC(=NC=C1C#N)NC2CCN(C2)C(=O)C(F)(F)F",
"C1=CC2=NC=CN2C(=C1)NC(=O)NCC(=O)NCC(F)(F)F",
"CN(CC1=CC(=O)N2C(=N1)C(=CN2)C#N)CC(C(F)(F)F)O",
"CC1=CC(... | [
0.012900885194540024,
0.0037694042548537254,
-0.001094987615942955,
-0.0030498397536575794,
-0.003462637308984995,
-0.0038173950742930174,
-0.004149707034230232,
-0.004323561675846577,
-0.005546410568058491,
-0.007626917213201523,
-0.008874130435287952,
-0.009090305306017399,
-0.009414465166... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,359 | test | CC(C(=O)Nc1cn(C)nc1)n1nc(C(F)(F)F)ccc1=O | [M+FA]- | null | null | 360.09251 | 20 | null | null | 3 | 214 | 0.091221 | CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C | 0.102134 | [
"CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C",
"CN1C(=O)N(N=N1)CC(=O)NCC2=CC=CC=C2C(F)(F)F",
"CC(C(=O)Nc1cn(C)nc1)n1nc(C(F)(F)F)ccc1=O",
"CC1=CC=C(C(=O)N1C)C(=O)NCC2=NC(=NN2)C(F)(F)F",
"CC1=C(C=NC2=NC(=NN12)C(F)(F)F)C(=O)N3CCOCC3",
"C1=CC2=NC=CN2C(=C1)NC(=O)NCC(=O)NCC(F)(F)F",
"CNNC(=NC)C1=NC(=NO1)C2=C... | [
0.10213368386030197,
0.09390122443437576,
0.09122085571289062,
0.08812039345502853,
0.08710648864507675,
0.08664235472679138,
0.08441143482923508,
0.0839003250002861,
0.08374980092048645,
0.0828382819890976,
0.07991287112236023,
0.07873355597257614,
0.07848785817623138,
0.07794583588838577... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,360 | test | CC(C(=O)Nc1cn(C)nc1)n1nc(C(F)(F)F)ccc1=O | [M+FA]- | null | null | 360.09251 | 20 | null | null | 4 | 214 | 0.085583 | CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C | 0.100142 | [
"CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C",
"CC1=CC=C(C(=O)N1C)C(=O)NCC2=NC(=NN2)C(F)(F)F",
"CN1C(=O)N(N=N1)CC(=O)NCC2=CC=CC=C2C(F)(F)F",
"CC(C(=O)Nc1cn(C)nc1)n1nc(C(F)(F)F)ccc1=O",
"CC1=C(C=NC2=NC(=NN12)C(F)(F)F)C(=O)N3CCOCC3",
"CNNC(=NC)C1=NC(=NO1)C2=CC=C(C=C2)OC(F)(F)F",
"CC1=C(NC(=C1C(=O)C)C)C(=... | [
0.10014209151268005,
0.08919432759284973,
0.08778730034828186,
0.08558297902345657,
0.08260609209537506,
0.08157054334878922,
0.07969951629638672,
0.07891185581684113,
0.07661258429288864,
0.07592018693685532,
0.07490658760070801,
0.07486165314912796,
0.07399353384971619,
0.071760430932044... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,361 | test | CC(C(=O)Nc1cn(C)nc1)n1nc(C(F)(F)F)ccc1=O | [M+FA]- | null | null | 360.09251 | 60 | null | null | 2 | 214 | 0.081355 | CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C | 0.088147 | [
"CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C",
"CC(C(=O)Nc1cn(C)nc1)n1nc(C(F)(F)F)ccc1=O",
"CN1C(=O)N(N=N1)CC(=O)NCC2=CC=CC=C2C(F)(F)F",
"CC1=CC=C(C(=O)N1C)C(=O)NCC2=NC(=NN2)C(F)(F)F",
"CN1C=C(C=N1)CNC(=O)NC2=CC(=CNC2=O)C(F)(F)F",
"CC1=C(C=NC2=NC(=NN12)C(F)(F)F)C(=O)N3CCOCC3",
"C1=CC2=NC=CN2C(=C1)NC(=O... | [
0.08814731240272522,
0.08135513961315155,
0.08129584789276123,
0.07536056637763977,
0.07469697296619415,
0.07385273277759552,
0.07057660073041916,
0.06985990703105927,
0.06966275721788406,
0.06917500495910645,
0.0653875544667244,
0.06492811441421509,
0.06484326720237732,
0.0644104480743408... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,362 | test | CC(C(=O)Nc1cn(C)nc1)n1nc(C(F)(F)F)ccc1=O | [M+FA]- | null | null | 360.09251 | 15 | null | null | 5 | 214 | 0.077068 | CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C | 0.096277 | [
"CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C",
"CC1=CC=C(C(=O)N1C)C(=O)NCC2=NC(=NN2)C(F)(F)F",
"CNNC(=NC)C1=NC(=NO1)C2=CC=C(C=C2)OC(F)(F)F",
"CN1C(=O)N(N=N1)CC(=O)NCC2=CC=CC=C2C(F)(F)F",
"CC(C(=O)Nc1cn(C)nc1)n1nc(C(F)(F)F)ccc1=O",
"CC1=C(C=NC2=NC(=NN12)C(F)(F)F)C(=O)N3CCOCC3",
"CC1=C(NC(=C1C(=O)C)C)C(=... | [
0.09627706557512283,
0.08936329931020737,
0.07948380708694458,
0.0786515399813652,
0.07706800848245621,
0.07592065632343292,
0.07575348764657974,
0.07211387157440186,
0.07108762860298157,
0.07072830200195312,
0.07061260938644409,
0.07015375792980194,
0.0687863752245903,
0.06843100488185883... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,363 | test | CC(C(=O)Nc1cn(C)nc1)n1nc(C(F)(F)F)ccc1=O | [M+FA]- | null | null | 360.09251 | 20 | null | null | 4 | 214 | 0.078439 | CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C | 0.095672 | [
"CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C",
"CC1=CC=C(C(=O)N1C)C(=O)NCC2=NC(=NN2)C(F)(F)F",
"CN1C(=O)N(N=N1)CC(=O)NCC2=CC=CC=C2C(F)(F)F",
"CC(C(=O)Nc1cn(C)nc1)n1nc(C(F)(F)F)ccc1=O",
"CNNC(=NC)C1=NC(=NO1)C2=CC=C(C=C2)OC(F)(F)F",
"CC1=C(C=NC2=NC(=NN12)C(F)(F)F)C(=O)N3CCOCC3",
"CC1=C(NC(=C1C(=O)C)C)C(=... | [
0.09567181766033173,
0.08798159658908844,
0.07850370556116104,
0.07843861728906631,
0.07810156792402267,
0.07312759757041931,
0.07279010117053986,
0.07149143517017365,
0.07115612924098969,
0.06942082196474075,
0.06738661974668503,
0.06725119054317474,
0.06710051000118256,
0.066591687500476... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,364 | test | CC(C(=O)Nc1cn(C)nc1)n1nc(C(F)(F)F)ccc1=O | [M+H]+ | null | null | 316.10159 | 20 | null | null | 14 | 214 | 0.097956 | CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C | 0.115089 | [
"CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C",
"CN(CC1=CC(=O)N2C(=N1)C(=CN2)C#N)CC(C(F)(F)F)O",
"C1COCCN1C2=C(N=CC(=C2)C(F)(F)F)C(=O)CN=[N+]=[N-]",
"CC1=CC=C(C(=O)N1C)C(=O)NCC2=NC(=NN2)C(F)(F)F",
"CN1C(=O)N(N=N1)CC(=O)NCC2=CC=CC=C2C(F)(F)F",
"CNNC(=NC)C1=NC(=NO1)C2=CC=C(C=C2)OC(F)(F)F",
"C1=CC2=NC=CN2C... | [
0.1150890439748764,
0.10545220226049423,
0.10439814627170563,
0.103695347905159,
0.10172395408153534,
0.1012774333357811,
0.10107839107513428,
0.10047304630279541,
0.10018812119960785,
0.09978313744068146,
0.09922684729099274,
0.09907777607440948,
0.09847994148731232,
0.09795619547367096,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,365 | test | CC(C(=O)Nc1cn(C)nc1)n1nc(C(F)(F)F)ccc1=O | [M+H]+ | null | null | 316.10159 | 20 | null | null | 8 | 214 | 0.09064 | CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C | 0.108121 | [
"CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C",
"CC1=CC=C(C(=O)N1C)C(=O)NCC2=NC(=NN2)C(F)(F)F",
"CN1C(=O)N(N=N1)CC(=O)NCC2=CC=CC=C2C(F)(F)F",
"CNNC(=NC)C1=NC(=NO1)C2=CC=C(C=C2)OC(F)(F)F",
"CC1=NN=C(N1C2CC2)CNC(=O)C3=C(OC=N3)C(F)(F)F",
"CC1=C(C=NC2=NC(=NN12)C(F)(F)F)C(=O)N3CCOCC3",
"C1CN2C(CNC(=O)C2=O)CN... | [
0.10812126100063324,
0.09773621708154678,
0.09599047899246216,
0.09219997376203537,
0.09189260751008987,
0.09165655076503754,
0.09139147400856018,
0.09064007550477982,
0.09032199531793594,
0.0897827222943306,
0.08922834694385529,
0.08863229304552078,
0.08827951550483704,
0.0866217985749244... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,366 | test | CC(C(=O)Nc1cn(C)nc1)n1nc(C(F)(F)F)ccc1=O | [M+H]+ | null | null | 316.10159 | 60 | null | null | 9 | 214 | 0.100868 | CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C | 0.126456 | [
"CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C",
"CC1=CC=C(C(=O)N1C)C(=O)NCC2=NC(=NN2)C(F)(F)F",
"CNNC(=NC)C1=NC(=NO1)C2=CC=C(C=C2)OC(F)(F)F",
"CN1C(=O)N(N=N1)CC(=O)NCC2=CC=CC=C2C(F)(F)F",
"CC1=C(NC(=C1C(=O)C)C)C(=O)NC2=NNC(=N2)C(F)(F)F",
"C1CN2C(CNC(=O)C2=O)CN1C3=NC=CC(=N3)C(F)(F)F",
"CC1=NN=C(N1C2CC2)C... | [
0.1264558732509613,
0.11417259275913239,
0.11192701756954193,
0.1077762171626091,
0.10396714508533478,
0.10223594307899475,
0.10187462717294693,
0.1015452891588211,
0.10086844116449356,
0.09955430775880814,
0.09916138648986816,
0.09837076812982559,
0.09793674200773239,
0.09764671325683594,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,367 | test | CC(C(=O)Nc1cn(C)nc1)n1nc(C(F)(F)F)ccc1=O | [M+H]+ | null | null | 316.10159 | 15 | null | null | 2 | 214 | 0.076837 | CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C | 0.083411 | [
"CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C",
"CC(C(=O)Nc1cn(C)nc1)n1nc(C(F)(F)F)ccc1=O",
"CC1=CC=C(C(=O)N1C)C(=O)NCC2=NC(=NN2)C(F)(F)F",
"CN1C(=O)N(N=N1)CC(=O)NCC2=CC=CC=C2C(F)(F)F",
"CC1=C(C=NC2=NC(=NN12)C(F)(F)F)C(=O)N3CCOCC3",
"CC1=NN=C(N1C2CC2)CNC(=O)C3=C(OC=N3)C(F)(F)F",
"C1=CC(=C(C=C1NC(=O)NCCO... | [
0.08341112732887268,
0.07683715224266052,
0.07582274079322815,
0.07385382056236267,
0.06840623915195465,
0.06787141412496567,
0.06630042940378189,
0.06624476611614227,
0.06487639993429184,
0.06370799988508224,
0.06320048868656158,
0.06314124912023544,
0.062142353504896164,
0.06202528253197... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,368 | test | CC(C(=O)Nc1cn(C)nc1)n1nc(C(F)(F)F)ccc1=O | [M+H]+ | null | null | 316.10159 | 20 | null | null | 4 | 214 | 0.074774 | CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C | 0.085761 | [
"CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C",
"CC1=CC=C(C(=O)N1C)C(=O)NCC2=NC(=NN2)C(F)(F)F",
"CN1C(=O)N(N=N1)CC(=O)NCC2=CC=CC=C2C(F)(F)F",
"CC(C(=O)Nc1cn(C)nc1)n1nc(C(F)(F)F)ccc1=O",
"CC1=C(C=NC2=NC(=NN12)C(F)(F)F)C(=O)N3CCOCC3",
"CC1=NN=C(N1C2CC2)CNC(=O)C3=C(OC=N3)C(F)(F)F",
"CNNC(=NC)C1=NC(=NO1)C2=... | [
0.08576062321662903,
0.07840196788311005,
0.07516350597143173,
0.07477438449859619,
0.07107130438089371,
0.06799894571304321,
0.06730140745639801,
0.06705475598573685,
0.06623884290456772,
0.06465253233909607,
0.06426160782575607,
0.06367121636867523,
0.06320197880268097,
0.063133984804153... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,369 | test | Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1 | [M-H]- | null | null | 314.08703 | 20 | null | null | 2 | 214 | 0.097314 | CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C | 0.102192 | [
"CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C",
"Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1",
"CN1C(=O)N(N=N1)CC(=O)NCC2=CC=CC=C2C(F)(F)F",
"CC1=CC=C(C(=O)N1C)C(=O)NCC2=NC(=NN2)C(F)(F)F",
"C1=CC2=NC=CN2C(=C1)NC(=O)NCC(=O)NCC(F)(F)F",
"CN(CC1=CC(=O)N2C(=N1)C(=CN2)C#N)CC(C(F)(F)F)O",
"CNNC(=NC)C1=NC(=NO1... | [
0.10219176858663559,
0.09731410443782806,
0.09042506664991379,
0.09009413421154022,
0.08905911445617676,
0.08585809171199799,
0.08421510457992554,
0.08154429495334625,
0.08036071807146072,
0.07936201989650726,
0.0784839391708374,
0.07462583482265472,
0.07437776029109955,
0.0741752311587333... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,370 | test | Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1 | [M-H]- | null | null | 314.08703 | 20 | null | null | 1 | 214 | 0.107721 | Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1 | 0.107721 | [
"Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1",
"CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C",
"CC1=CC=C(C(=O)N1C)C(=O)NCC2=NC(=NN2)C(F)(F)F",
"CN1C(=O)N(N=N1)CC(=O)NCC2=CC=CC=C2C(F)(F)F",
"CNNC(=NC)C1=NC(=NO1)C2=CC=C(C=C2)OC(F)(F)F",
"C1=CC2=NC=CN2C(=C1)NC(=O)NCC(=O)NCC(F)(F)F",
"CN1C=C(C=N1)CNC(=O)NC2... | [
0.10772094130516052,
0.10662775486707687,
0.09492547065019608,
0.09091352671384811,
0.0892452821135521,
0.08566460758447647,
0.08344501256942749,
0.08263848721981049,
0.08254249393939972,
0.08064325153827667,
0.0800267681479454,
0.07923489809036255,
0.07697360217571259,
0.07677847892045975... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,371 | test | Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1 | [M-H]- | null | null | 314.08703 | 60 | null | null | 2 | 214 | 0.097089 | CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C | 0.104284 | [
"CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C",
"Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1",
"CN1C(=O)N(N=N1)CC(=O)NCC2=CC=CC=C2C(F)(F)F",
"CC1=CC=C(C(=O)N1C)C(=O)NCC2=NC(=NN2)C(F)(F)F",
"C1=CC2=NC=CN2C(=C1)NC(=O)NCC(=O)NCC(F)(F)F",
"CN1C=C(C=N1)CNC(=O)NC2=CC(=CNC2=O)C(F)(F)F",
"CNNC(=NC)C1=NC(=NO1)C2... | [
0.10428425669670105,
0.09708934277296066,
0.09453010559082031,
0.08939644694328308,
0.08783406019210815,
0.08773134648799896,
0.08758570998907089,
0.08502599596977234,
0.08372727036476135,
0.08279626816511154,
0.07969054579734802,
0.07868093252182007,
0.07840508222579956,
0.077635526657104... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,372 | test | Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1 | [M-H]- | null | null | 314.08703 | 15 | null | null | 1 | 214 | 0.104325 | Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1 | 0.104325 | [
"Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1",
"CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C",
"CC1=CC=C(C(=O)N1C)C(=O)NCC2=NC(=NN2)C(F)(F)F",
"CNNC(=NC)C1=NC(=NO1)C2=CC=C(C=C2)OC(F)(F)F",
"C1COCCN1C2=C(N=CC(=C2)C(F)(F)F)C(=O)CN=[N+]=[N-]",
"CN1C(=O)N(N=N1)CC(=O)NCC2=CC=CC=C2C(F)(F)F",
"C1=CC2=NC=CN2C(=... | [
0.10432512313127518,
0.0965302586555481,
0.08939264714717865,
0.08084668964147568,
0.07698532193899155,
0.07689791917800903,
0.07548390328884125,
0.07403239607810974,
0.07309221476316452,
0.07250474393367767,
0.07167372852563858,
0.07105319201946259,
0.07027579098939896,
0.0701707974076271... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,373 | test | Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1 | [M-H]- | null | null | 314.08703 | 20 | null | null | 1 | 214 | 0.10635 | Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1 | 0.10635 | [
"Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1",
"CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C",
"CC1=CC=C(C(=O)N1C)C(=O)NCC2=NC(=NN2)C(F)(F)F",
"CNNC(=NC)C1=NC(=NO1)C2=CC=C(C=C2)OC(F)(F)F",
"CN1C(=O)N(N=N1)CC(=O)NCC2=CC=CC=C2C(F)(F)F",
"C1=CC2=NC=CN2C(=C1)NC(=O)NCC(=O)NCC(F)(F)F",
"C1=CC(=C(C=C1NC(=O)NCC... | [
0.10635021328926086,
0.1016005277633667,
0.09303413331508636,
0.08559640496969223,
0.08279472589492798,
0.08037102967500687,
0.07877403497695923,
0.07871536910533905,
0.07864789664745331,
0.07711051404476166,
0.07527606934309006,
0.07517435401678085,
0.073959581553936,
0.0734582468867302,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,374 | test | Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1 | [M-H]- | null | null | 314.08703 | 20 | null | null | 1 | 214 | 0.107074 | Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1 | 0.107074 | [
"Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1",
"CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C",
"CC1=CC=C(C(=O)N1C)C(=O)NCC2=NC(=NN2)C(F)(F)F",
"CNNC(=NC)C1=NC(=NO1)C2=CC=C(C=C2)OC(F)(F)F",
"CN1C(=O)N(N=N1)CC(=O)NCC2=CC=CC=C2C(F)(F)F",
"C1=CC2=NC=CN2C(=C1)NC(=O)NCC(=O)NCC(F)(F)F",
"C1COCCN1C2=C(N=CC(=C2)... | [
0.10707375407218933,
0.10246610641479492,
0.09384339302778244,
0.08661530911922455,
0.08371399343013763,
0.08145595341920853,
0.08021292835474014,
0.0799882784485817,
0.0798683911561966,
0.07807842642068863,
0.0764567032456398,
0.07617397606372833,
0.07486769556999207,
0.07444343715906143,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,375 | test | Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1 | [M-H]- | null | null | 314.08703 | 15 | null | null | 1 | 214 | 0.104381 | Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1 | 0.104381 | [
"Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1",
"CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C",
"CC1=CC=C(C(=O)N1C)C(=O)NCC2=NC(=NN2)C(F)(F)F",
"CNNC(=NC)C1=NC(=NO1)C2=CC=C(C=C2)OC(F)(F)F",
"C1COCCN1C2=C(N=CC(=C2)C(F)(F)F)C(=O)CN=[N+]=[N-]",
"CN1C(=O)N(N=N1)CC(=O)NCC2=CC=CC=C2C(F)(F)F",
"C1=CC2=NC=CN2C(=... | [
0.10438127815723419,
0.09670525789260864,
0.08954324573278427,
0.08103854209184647,
0.07744147628545761,
0.07712151855230331,
0.07586175948381424,
0.07436977326869965,
0.07342790812253952,
0.07264982908964157,
0.07206182181835175,
0.07145142555236816,
0.07058260589838028,
0.070312425494194... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,376 | test | Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1 | [M-H]- | null | null | 314.08703 | 60 | null | null | 2 | 214 | 0.098374 | CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C | 0.105591 | [
"CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C",
"Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1",
"CN1C(=O)N(N=N1)CC(=O)NCC2=CC=CC=C2C(F)(F)F",
"CC1=CC=C(C(=O)N1C)C(=O)NCC2=NC(=NN2)C(F)(F)F",
"C1=CC2=NC=CN2C(=C1)NC(=O)NCC(=O)NCC(F)(F)F",
"CNNC(=NC)C1=NC(=NO1)C2=CC=C(C=C2)OC(F)(F)F",
"CN1C=C(C=N1)CNC(=O)NC2... | [
0.1055913120508194,
0.09837382286787033,
0.0963345468044281,
0.09059543907642365,
0.08938365429639816,
0.08896680921316147,
0.08846234530210495,
0.08706188201904297,
0.08460890501737595,
0.08427227288484573,
0.08200810849666595,
0.08018115162849426,
0.07985082268714905,
0.07858254760503769... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,377 | test | Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1 | [M+Cl]- | null | null | 350.06371 | 20 | null | null | 2 | 214 | 0.098339 | CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C | 0.102483 | [
"CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C",
"Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1",
"CN1C(=O)N(N=N1)CC(=O)NCC2=CC=CC=C2C(F)(F)F",
"CC1=CC=C(C(=O)N1C)C(=O)NCC2=NC(=NN2)C(F)(F)F",
"C1=CC2=NC=CN2C(=C1)NC(=O)NCC(=O)NCC(F)(F)F",
"CC1=C(C=NC2=NC(=NN12)C(F)(F)F)C(=O)N3CCOCC3",
"CN(CC1=CC(=O)N2C(=N1)... | [
0.10248301178216934,
0.09833922237157822,
0.09207592904567719,
0.08931225538253784,
0.08909274637699127,
0.08645012229681015,
0.08491423726081848,
0.08447936177253723,
0.08305339515209198,
0.08288196474313736,
0.08049309253692627,
0.07852877676486969,
0.07792365550994873,
0.077752560377120... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,378 | test | Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1 | [M+Cl]- | null | null | 350.06371 | 20 | null | null | 1 | 214 | 0.103945 | Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1 | 0.103945 | [
"Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1",
"CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C",
"CC1=CC=C(C(=O)N1C)C(=O)NCC2=NC(=NN2)C(F)(F)F",
"CN1C(=O)N(N=N1)CC(=O)NCC2=CC=CC=C2C(F)(F)F",
"CC1=C(C=NC2=NC(=NN12)C(F)(F)F)C(=O)N3CCOCC3",
"CNNC(=NC)C1=NC(=NO1)C2=CC=C(C=C2)OC(F)(F)F",
"CC1=C(NC(=C1C(=O)C)C)... | [
0.10394463688135147,
0.09601889550685883,
0.08611199259757996,
0.0819564014673233,
0.07901325821876526,
0.077459417283535,
0.07688811421394348,
0.07634694874286652,
0.07546776533126831,
0.07312265038490295,
0.07246194779872894,
0.07050618529319763,
0.07038141787052155,
0.07027027010917664,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,379 | test | Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1 | [M+Cl]- | null | null | 350.06371 | 60 | null | null | 2 | 214 | 0.090178 | CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C | 0.093884 | [
"CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C",
"Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1",
"CN1C(=O)N(N=N1)CC(=O)NCC2=CC=CC=C2C(F)(F)F",
"CC1=CC=C(C(=O)N1C)C(=O)NCC2=NC(=NN2)C(F)(F)F",
"CN1C=C(C=N1)CNC(=O)NC2=CC(=CNC2=O)C(F)(F)F",
"CNNC(=NC)C1=NC(=NO1)C2=CC=C(C=C2)OC(F)(F)F",
"CN1C=CN=C1CNC(=O)NC2=C... | [
0.09388399124145508,
0.09017842262983322,
0.08223525434732437,
0.08092869818210602,
0.0791601687669754,
0.07609914243221283,
0.07602503895759583,
0.07540599256753922,
0.07266683131456375,
0.07224590331315994,
0.07055488973855972,
0.07018811255693436,
0.06706863641738892,
0.0663617551326751... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,380 | test | Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1 | [M+Cl]- | null | null | 350.06371 | 15 | null | null | 1 | 214 | 0.105008 | Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1 | 0.105008 | [
"Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1",
"CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C",
"CC1=CC=C(C(=O)N1C)C(=O)NCC2=NC(=NN2)C(F)(F)F",
"CC1=C(C=NC2=NC(=NN12)C(F)(F)F)C(=O)N3CCOCC3",
"CC1=NN=C(N1C2CC2)CNC(=O)C3=C(OC=N3)C(F)(F)F",
"C1CCN(CC1)C2=CC(=NC3=NC(=NN23)C(F)(F)F)C(=O)O",
"CC1=C(NC(=C1C(=O)... | [
0.10500773787498474,
0.08312291651964188,
0.07759151607751846,
0.07713763415813446,
0.0761784166097641,
0.07608269900083542,
0.07454116642475128,
0.07286954671144485,
0.07243682444095612,
0.07131608575582504,
0.07032293826341629,
0.07012481242418289,
0.0694122463464737,
0.06938235461711884... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,381 | test | Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1 | [M+Cl]- | null | null | 350.06371 | 20 | null | null | 1 | 214 | 0.106467 | Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1 | 0.106467 | [
"Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1",
"CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C",
"CC1=CC=C(C(=O)N1C)C(=O)NCC2=NC(=NN2)C(F)(F)F",
"CNNC(=NC)C1=NC(=NO1)C2=CC=C(C=C2)OC(F)(F)F",
"CN1C(=O)N(N=N1)CC(=O)NCC2=CC=CC=C2C(F)(F)F",
"CC1=C(NC(=C1C(=O)C)C)C(=O)NC2=NNC(=N2)C(F)(F)F",
"C1=CC2=NC=CN2C(=C1... | [
0.10646744072437286,
0.08988483995199203,
0.08413119614124298,
0.07335840910673141,
0.06935296952724457,
0.06718958169221878,
0.06564387679100037,
0.06510906666517258,
0.06491361558437347,
0.06489729136228561,
0.0646594911813736,
0.06444283574819565,
0.06381430476903915,
0.0619455277919769... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,382 | test | CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O | [M-H]- | null | null | 314.08703 | 15 | null | null | 2 | 214 | 0.09752 | CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C | 0.102603 | [
"CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C",
"CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O",
"CN1C(=O)N(N=N1)CC(=O)NCC2=CC=CC=C2C(F)(F)F",
"CC1=CC=C(C(=O)N1C)C(=O)NCC2=NC(=NN2)C(F)(F)F",
"CC1=C(C=NC2=NC(=NN12)C(F)(F)F)C(=O)N3CCOCC3",
"CNNC(=NC)C1=NC(=NO1)C2=CC=C(C=C2)OC(F)(F)F",
"CN1C=C(C=N1)CNC(=O)NC2=C... | [
0.10260254144668579,
0.0975203812122345,
0.0928887352347374,
0.08860912173986435,
0.08562964200973511,
0.08530638366937637,
0.08519964665174484,
0.08489912003278732,
0.08218856155872345,
0.08076614141464233,
0.08068858832120895,
0.0776304379105568,
0.07734858989715576,
0.07634802162647247,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,383 | test | CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O | [M-H]- | null | null | 314.08703 | 15 | null | null | 3 | 214 | 0.089676 | CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C | 0.101505 | [
"CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C",
"CC1=CC=C(C(=O)N1C)C(=O)NCC2=NC(=NN2)C(F)(F)F",
"CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O",
"CN1C(=O)N(N=N1)CC(=O)NCC2=CC=CC=C2C(F)(F)F",
"CNNC(=NC)C1=NC(=NO1)C2=CC=C(C=C2)OC(F)(F)F",
"CC1=C(C=NC2=NC(=NN12)C(F)(F)F)C(=O)N3CCOCC3",
"CN1C=C(C=N1)CNC(=O)NC2=C... | [
0.10150478035211563,
0.09078377485275269,
0.08967597037553787,
0.08693811297416687,
0.08376456797122955,
0.0812976285815239,
0.08016223460435867,
0.07970590144395828,
0.07689701020717621,
0.07511007785797119,
0.07428747415542603,
0.07405121624469757,
0.07340201735496521,
0.0727849900722503... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,384 | test | CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O | [M-H]- | null | null | 314.08703 | 20 | null | null | 3 | 214 | 0.080491 | CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C | 0.093243 | [
"CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C",
"CC1=CC=C(C(=O)N1C)C(=O)NCC2=NC(=NN2)C(F)(F)F",
"CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O",
"CNNC(=NC)C1=NC(=NO1)C2=CC=C(C=C2)OC(F)(F)F",
"CN1C(=O)N(N=N1)CC(=O)NCC2=CC=CC=C2C(F)(F)F",
"CN1C=C(C=N1)CNC(=O)NC2=CC(=CNC2=O)C(F)(F)F",
"CC1=C(C=NC2=NC(=NN12)C(F)... | [
0.09324339032173157,
0.08503499627113342,
0.08049096912145615,
0.0757419541478157,
0.07574089616537094,
0.07122553139925003,
0.06996828317642212,
0.06969666481018066,
0.06915811449289322,
0.0673130601644516,
0.06659124791622162,
0.06573780626058578,
0.06527578085660934,
0.0631692111492157,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,385 | test | CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O | [M-H]- | null | null | 314.08703 | 60 | null | null | 2 | 214 | 0.089782 | CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C | 0.091142 | [
"CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C",
"CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O",
"CN1C(=O)N(N=N1)CC(=O)NCC2=CC=CC=C2C(F)(F)F",
"CN1C=C(C=N1)CNC(=O)NC2=CC(=CNC2=O)C(F)(F)F",
"CC1=CC=C(C(=O)N1C)C(=O)NCC2=NC(=NN2)C(F)(F)F",
"CC1=C(C=NC2=NC(=NN12)C(F)(F)F)C(=O)N3CCOCC3",
"CN1C=CN=C1CNC(=O)NC2=CC(... | [
0.09114237129688263,
0.08978201448917389,
0.08281014114618301,
0.07850268483161926,
0.07776608318090439,
0.07474999129772186,
0.07444459199905396,
0.07361453026533127,
0.07255972921848297,
0.07115698605775833,
0.07036254554986954,
0.06872192025184631,
0.06719943135976791,
0.065692238509655... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,386 | test | CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O | [M-H]- | null | null | 314.08703 | 15 | null | null | 4 | 214 | 0.079878 | CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C | 0.097687 | [
"CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C",
"CC1=CC=C(C(=O)N1C)C(=O)NCC2=NC(=NN2)C(F)(F)F",
"CNNC(=NC)C1=NC(=NO1)C2=CC=C(C=C2)OC(F)(F)F",
"CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O",
"CN1C(=O)N(N=N1)CC(=O)NCC2=CC=CC=C2C(F)(F)F",
"CC1=C(NC(=C1C(=O)C)C)C(=O)NC2=NNC(=N2)C(F)(F)F",
"CC1=C(C=NC2=NC(=NN12)... | [
0.09768716245889664,
0.09022832661867142,
0.08116807043552399,
0.07987801730632782,
0.07900311052799225,
0.07513179630041122,
0.07443852722644806,
0.07273653149604797,
0.07141374051570892,
0.0710364431142807,
0.06995508074760437,
0.06937326490879059,
0.06870125979185104,
0.0685564279556274... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,387 | test | CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O | [M+H]+ | null | null | 316.10159 | 20 | null | null | 3 | 214 | 0.100352 | CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C | 0.111612 | [
"CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C",
"CC1=CC=C(C(=O)N1C)C(=O)NCC2=NC(=NN2)C(F)(F)F",
"CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O",
"CN(CC1=CC(=O)N2C(=N1)C(=CN2)C#N)CC(C(F)(F)F)O",
"CN1C(=O)N(N=N1)CC(=O)NCC2=CC=CC=C2C(F)(F)F",
"CNNC(=NC)C1=NC(=NO1)C2=CC=C(C=C2)OC(F)(F)F",
"C1=CC2=NC=CN2C(=C1)NC(... | [
0.11161231994628906,
0.10044478625059128,
0.10035201907157898,
0.09789153933525085,
0.09729718416929245,
0.09638796001672745,
0.09549742937088013,
0.09374979883432388,
0.09352858364582062,
0.09177649021148682,
0.0910695269703865,
0.09084617346525192,
0.0902913510799408,
0.088799849152565,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,388 | test | CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O | [M+H]+ | null | null | 316.10159 | 20 | null | null | 3 | 214 | 0.086055 | CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C | 0.098368 | [
"CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C",
"CC1=CC=C(C(=O)N1C)C(=O)NCC2=NC(=NN2)C(F)(F)F",
"CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O",
"CN1C(=O)N(N=N1)CC(=O)NCC2=CC=CC=C2C(F)(F)F",
"CNNC(=NC)C1=NC(=NO1)C2=CC=C(C=C2)OC(F)(F)F",
"CC1=C(C=NC2=NC(=NN12)C(F)(F)F)C(=O)N3CCOCC3",
"CC1=NN=C(N1C2CC2)CNC(=O)... | [
0.09836772084236145,
0.08941373229026794,
0.08605463802814484,
0.08529668301343918,
0.0811670571565628,
0.08098292350769043,
0.07931502908468246,
0.07830003648996353,
0.07726090401411057,
0.07633956521749496,
0.07597477734088898,
0.07568388432264328,
0.07537497580051422,
0.0744142979383468... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,389 | test | CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O | [M+H]+ | null | null | 316.10159 | 60 | null | null | 5 | 214 | 0.095202 | CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C | 0.11632 | [
"CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C",
"CC1=CC=C(C(=O)N1C)C(=O)NCC2=NC(=NN2)C(F)(F)F",
"CNNC(=NC)C1=NC(=NO1)C2=CC=C(C=C2)OC(F)(F)F",
"CN1C(=O)N(N=N1)CC(=O)NCC2=CC=CC=C2C(F)(F)F",
"CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O",
"CC1=C(NC(=C1C(=O)C)C)C(=O)NC2=NNC(=N2)C(F)(F)F",
"CC1=C(C=NC2=NC(=NN12)... | [
0.11631989479064941,
0.10546626150608063,
0.10086275637149811,
0.09745488315820694,
0.09520172327756882,
0.09400995820760727,
0.09226860105991364,
0.09084326028823853,
0.09000211954116821,
0.08992321789264679,
0.08951060473918915,
0.08879461884498596,
0.08844464272260666,
0.088109783828258... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,390 | test | CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O | [M+H]+ | null | null | 316.10159 | 15 | null | null | 2 | 214 | 0.075051 | CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C | 0.07917 | [
"CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C",
"CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O",
"CC1=CC=C(C(=O)N1C)C(=O)NCC2=NC(=NN2)C(F)(F)F",
"CN1C(=O)N(N=N1)CC(=O)NCC2=CC=CC=C2C(F)(F)F",
"CC1=C(C=NC2=NC(=NN12)C(F)(F)F)C(=O)N3CCOCC3",
"CC1=NN=C(N1C2CC2)CNC(=O)C3=C(OC=N3)C(F)(F)F",
"C1=CC(=C(C=C1NC(=O)NCCO... | [
0.07916980236768723,
0.07505093514919281,
0.07250422239303589,
0.06909997016191483,
0.06443029642105103,
0.06280498951673508,
0.060708727687597275,
0.060528602451086044,
0.05919019877910614,
0.059070050716400146,
0.058419615030288696,
0.05830422043800354,
0.05810067430138588,
0.05727919563... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,391 | test | CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O | [M+H]+ | null | null | 316.10159 | 20 | null | null | 3 | 214 | 0.075005 | CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C | 0.083722 | [
"CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C",
"CC1=CC=C(C(=O)N1C)C(=O)NCC2=NC(=NN2)C(F)(F)F",
"CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O",
"CN1C(=O)N(N=N1)CC(=O)NCC2=CC=CC=C2C(F)(F)F",
"CC1=C(C=NC2=NC(=NN12)C(F)(F)F)C(=O)N3CCOCC3",
"CNNC(=NC)C1=NC(=NO1)C2=CC=C(C=C2)OC(F)(F)F",
"CC1=NN=C(N1C2CC2)CNC(=O)... | [
0.08372233062982559,
0.0771801620721817,
0.07500483095645905,
0.07152540981769562,
0.0671965479850769,
0.0654766708612442,
0.06466202437877655,
0.06325753033161163,
0.062101732939481735,
0.06177747994661331,
0.06028138846158981,
0.060275789350271225,
0.058604151010513306,
0.058503888547420... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,392 | test | Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1 | [M+H]+ | null | null | 316.10159 | 20 | null | null | 2 | 214 | 0.107914 | CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C | 0.11434 | [
"CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C",
"Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1",
"C1=CC2=NC=CN2C(=C1)NC(=O)NCC(=O)NCC(F)(F)F",
"CC1=CC=C(C(=O)N1C)C(=O)NCC2=NC(=NN2)C(F)(F)F",
"CN(CC1=CC(=O)N2C(=N1)C(=CN2)C#N)CC(C(F)(F)F)O",
"CNNC(=NC)C1=NC(=NO1)C2=CC=C(C=C2)OC(F)(F)F",
"C1COCCN1C2=C(N=CC(=... | [
0.11433985829353333,
0.10791359841823578,
0.10434544086456299,
0.1033473014831543,
0.10201253741979599,
0.10199970006942749,
0.09980703145265579,
0.09700591117143631,
0.0954790860414505,
0.094643235206604,
0.09463734179735184,
0.09333904087543488,
0.09074977040290833,
0.09005388617515564,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,393 | test | Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1 | [M+H]+ | null | null | 316.10159 | 20 | null | null | 1 | 214 | 0.109118 | Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1 | 0.109118 | [
"Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1",
"CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C",
"CC1=CC=C(C(=O)N1C)C(=O)NCC2=NC(=NN2)C(F)(F)F",
"CNNC(=NC)C1=NC(=NO1)C2=CC=C(C=C2)OC(F)(F)F",
"C1=CC2=NC=CN2C(=C1)NC(=O)NCC(=O)NCC(F)(F)F",
"CN1C(=O)N(N=N1)CC(=O)NCC2=CC=CC=C2C(F)(F)F",
"CN1C=CN=C1CNC(=O)NC2=C... | [
0.10911769419908524,
0.10616821050643921,
0.09691140055656433,
0.09310707449913025,
0.08684128522872925,
0.08187737315893173,
0.0800907090306282,
0.07982546091079712,
0.07911214977502823,
0.0790058821439743,
0.07890665531158447,
0.07809916138648987,
0.07796578109264374,
0.07742898166179657... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,394 | test | Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1 | [M+H]+ | null | null | 316.10159 | 60 | null | null | 1 | 214 | 0.114801 | Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1 | 0.114801 | [
"Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1",
"CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C",
"CC1=CC=C(C(=O)N1C)C(=O)NCC2=NC(=NN2)C(F)(F)F",
"CNNC(=NC)C1=NC(=NO1)C2=CC=C(C=C2)OC(F)(F)F",
"CN1C(=O)N(N=N1)CC(=O)NCC2=CC=CC=C2C(F)(F)F",
"C1=CC2=NC=CN2C(=C1)NC(=O)NCC(=O)NCC(F)(F)F",
"CC1=C(NC(=C1C(=O)C)C)C... | [
0.11480100452899933,
0.11251604557037354,
0.1023464947938919,
0.09847242385149002,
0.08992650359869003,
0.0894186869263649,
0.08753624558448792,
0.08604871481657028,
0.0858493223786354,
0.08498168736696243,
0.08469097316265106,
0.08406613022089005,
0.08355347067117691,
0.08300331979990005,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,395 | test | Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1 | [M+H]+ | null | null | 316.10159 | 15 | null | null | 2 | 214 | 0.08609 | CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C | 0.087106 | [
"CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C",
"Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1",
"CC1=CC=C(C(=O)N1C)C(=O)NCC2=NC(=NN2)C(F)(F)F",
"CNNC(=NC)C1=NC(=NO1)C2=CC=C(C=C2)OC(F)(F)F",
"C1=CC2=NC=CN2C(=C1)NC(=O)NCC(=O)NCC(F)(F)F",
"CC1=CC(=NC(=N1)NCCN2C=CC(=O)NC2=O)C(F)(F)F",
"CC1=NC(=C(C(=N1)N2CCOC... | [
0.08710576593875885,
0.08608958125114441,
0.0795828327536583,
0.0775996670126915,
0.07678836584091187,
0.07412509620189667,
0.07259062677621841,
0.07221367210149765,
0.0717841237783432,
0.07065535336732864,
0.06901956349611282,
0.06894764304161072,
0.06739972531795502,
0.06724818050861359,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,396 | test | Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1 | [M+H]+ | null | null | 316.10159 | 20 | null | null | 1 | 214 | 0.096067 | Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1 | 0.096067 | [
"Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1",
"CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C",
"CC1=CC=C(C(=O)N1C)C(=O)NCC2=NC(=NN2)C(F)(F)F",
"CNNC(=NC)C1=NC(=NO1)C2=CC=C(C=C2)OC(F)(F)F",
"C1=CC2=NC=CN2C(=C1)NC(=O)NCC(=O)NCC(F)(F)F",
"CC1=NC(=C(C(=N1)N2CCOC(C2)C(F)(F)F)N=O)CC#N",
"CN1C(=CC=N1)CNC(=O)NC... | [
0.09606657177209854,
0.0926651880145073,
0.08525693416595459,
0.08066754788160324,
0.07579076290130615,
0.07208698987960815,
0.07099239528179169,
0.07072708010673523,
0.0704178735613823,
0.07001155614852905,
0.06743468344211578,
0.06656791269779205,
0.06633822619915009,
0.0662941113114357,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,397 | test | Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1 | [M+H]+ | null | null | 316.10159 | 60 | null | null | 1 | 214 | 0.114837 | Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1 | 0.114837 | [
"Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1",
"CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C",
"CC1=CC=C(C(=O)N1C)C(=O)NCC2=NC(=NN2)C(F)(F)F",
"CNNC(=NC)C1=NC(=NO1)C2=CC=C(C=C2)OC(F)(F)F",
"CN1C(=O)N(N=N1)CC(=O)NCC2=CC=CC=C2C(F)(F)F",
"C1=CC2=NC=CN2C(=C1)NC(=O)NCC(=O)NCC(F)(F)F",
"CC1=C(NC(=C1C(=O)C)C)C... | [
0.11483711004257202,
0.11271782964468002,
0.10252328217029572,
0.09876540303230286,
0.08998756855726242,
0.08972916752099991,
0.08766154199838638,
0.0861956775188446,
0.0860346257686615,
0.08518283069133759,
0.08483830839395523,
0.08431840687990189,
0.08374208956956863,
0.08326131850481033... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,398 | test | Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1 | [M+H]+ | null | null | 316.10159 | 15 | null | null | 2 | 214 | 0.085927 | CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C | 0.087325 | [
"CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C",
"Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1",
"CC1=CC=C(C(=O)N1C)C(=O)NCC2=NC(=NN2)C(F)(F)F",
"CNNC(=NC)C1=NC(=NO1)C2=CC=C(C=C2)OC(F)(F)F",
"C1=CC2=NC=CN2C(=C1)NC(=O)NCC(=O)NCC(F)(F)F",
"CC1=CC(=NC(=N1)NCCN2C=CC(=O)NC2=O)C(F)(F)F",
"CC1=NC(=C(C(=N1)N2CCOC... | [
0.08732520043849945,
0.08592680841684341,
0.07976798713207245,
0.07805744558572769,
0.07741010189056396,
0.07485724985599518,
0.07360555976629257,
0.07266291975975037,
0.07196641713380814,
0.07106638699769974,
0.0694136768579483,
0.06911763548851013,
0.06799675524234772,
0.0679753571748733... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,399 | test | Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1 | [M+H]+ | null | null | 316.10159 | 20 | null | null | 1 | 214 | 0.096122 | Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1 | 0.096122 | [
"Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1",
"CC1=NN2C(=C(C=NC2=C1)C(=O)NNC(=O)CC(F)(F)F)C",
"CC1=CC=C(C(=O)N1C)C(=O)NCC2=NC(=NN2)C(F)(F)F",
"CNNC(=NC)C1=NC(=NO1)C2=CC=C(C=C2)OC(F)(F)F",
"C1=CC2=NC=CN2C(=C1)NC(=O)NCC(=O)NCC(F)(F)F",
"CC1=NC(=C(C(=N1)N2CCOC(C2)C(F)(F)F)N=O)CC#N",
"CC1=CC(=NC(=N1)NCCN2C... | [
0.09612245857715607,
0.09328628331422806,
0.08580084145069122,
0.08162160217761993,
0.07696714252233505,
0.07384129613637924,
0.07174285501241684,
0.07162405550479889,
0.0714898481965065,
0.0704902857542038,
0.06780235469341278,
0.0671689361333847,
0.06679706275463104,
0.06674415618181229,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,400 | test | NCCNC(=O)c1c(-c2cc(F)ccc2)scn1 | [M+H-H2O]+ | null | null | 248.06523 | 20 | null | null | 1 | 972 | 0.034131 | NCCNC(=O)c1c(-c2cc(F)ccc2)scn1 | 0.034131 | [
"NCCNC(=O)c1c(-c2cc(F)ccc2)scn1",
"CC1=C(C(NC(=S)N1)C2=CC=CC=C2F)C(=O)N",
"C1CCN2C(=S)N(C(=O)N2C1)C3=CC=C(C=C3)F",
"C1CC(=O)NCC1N2C3=C(C=CC=C3F)NC2=S",
"C1CC1NC(=O)CN2C3=C(C=C(C=C3)F)NC2=S",
"C1CC(C(=O)NC1)N2C3=C(C=C(C=C3)F)NC2=S",
"CC1=C(C(NC(=S)N1)C2=CC=C(C=C2)F)C(=O)N",
"CC1=NC(=S)NC(C1C(=O)N)C2=CC... | [
0.03413059934973717,
0.03370123356580734,
0.023362897336483,
0.020205656066536903,
0.019992951303720474,
0.019585510715842247,
0.017893953248858452,
0.01669483073055744,
0.015874676406383514,
0.015810193493962288,
0.015192830935120583,
0.014829861000180244,
0.01469759363681078,
0.014670378... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,401 | test | NCCNC(=O)c1c(-c2cc(F)ccc2)scn1 | [M+H-H2O]+ | null | null | 248.06523 | 60 | null | null | 1 | 972 | 0.009946 | NCCNC(=O)c1c(-c2cc(F)ccc2)scn1 | 0.009946 | [
"NCCNC(=O)c1c(-c2cc(F)ccc2)scn1",
"C=CC(C1=CN=C(C=C1)CF)S(=NC#N)(=O)C=C",
"CCC1=NN=C(S1)C(=O)NCC2=CC=C(C=C2)F",
"CCC1=NN=C(S1)NC(=O)C2=C(C=C(C=C2)C)F",
"CCC1=NN=C(S1)NC(=O)C2=C(C=C(C=C2)F)C",
"CCC1=NN=C(S1)NC(=O)CC2=CC=C(C=C2)F",
"CC1=NN=C(S1)NC(=O)CCC2=CC=C(C=C2)F",
"CCC1=C(SN=N1)C(=O)NC2=C(C=C(C=C2)... | [
0.009945902042090893,
0.0032277125865221024,
-0.0033841002732515335,
-0.0035626469179987907,
-0.0036446135491132736,
-0.004335260950028896,
-0.004735987633466721,
-0.006128516048192978,
-0.0073133837431669235,
-0.007860152050852776,
-0.00830813031643629,
-0.008620055392384529,
-0.00876793637... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,402 | test | NCCNC(=O)c1c(-c2cc(F)ccc2)scn1 | [M+H-H2O]+ | null | null | 248.06523 | 45 | null | null | 1 | 972 | 0.009946 | NCCNC(=O)c1c(-c2cc(F)ccc2)scn1 | 0.009946 | [
"NCCNC(=O)c1c(-c2cc(F)ccc2)scn1",
"C=CC(C1=CN=C(C=C1)CF)S(=NC#N)(=O)C=C",
"CCC1=NN=C(S1)C(=O)NCC2=CC=C(C=C2)F",
"CCC1=NN=C(S1)NC(=O)C2=C(C=C(C=C2)C)F",
"CCC1=NN=C(S1)NC(=O)C2=C(C=C(C=C2)F)C",
"CCC1=NN=C(S1)NC(=O)CC2=CC=C(C=C2)F",
"CC1=NN=C(S1)NC(=O)CCC2=CC=C(C=C2)F",
"CCC1=C(SN=N1)C(=O)NC2=C(C=C(C=C2)... | [
0.009945902042090893,
0.0032277125865221024,
-0.0033841002732515335,
-0.0035626469179987907,
-0.0036446135491132736,
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-0.006128516048192978,
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-0.007860152050852776,
-0.00830813031643629,
-0.008620055392384529,
-0.00876793637... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,403 | test | NCCNC(=O)c1c(-c2cc(F)ccc2)scn1 | [M+H]+ | null | null | 266.07579 | 20 | null | null | 6 | 972 | 0.056848 | CC1=C(C(NC(=S)N1)C2=CC=CC=C2F)C(=O)N | 0.073813 | [
"CC1=C(C(NC(=S)N1)C2=CC=CC=C2F)C(=O)N",
"C1CC(=O)NCC1N2C3=C(C=CC=C3F)NC2=S",
"CC1=NC(=S)NC(C1C(=O)N)C2=CC=C(C=C2)F",
"CC1=NC(=S)NC(C1C(=O)N)C2=CC=CC=C2F",
"CC1=C(C(NC(=S)N1)C2=CC=C(C=C2)F)C(=O)N",
"NCCNC(=O)c1c(-c2cc(F)ccc2)scn1",
"CC1=C(SC=N1)C(C(=O)N)NC2=CC=CC=C2F",
"C=C1C(C(NC(=S)N1)C2=CC=CC=C2F)C(... | [
0.073813296854496,
0.06040651351213455,
0.05986017361283302,
0.05926743894815445,
0.057579752057790756,
0.05684753134846687,
0.055157098919153214,
0.05481676757335663,
0.05476897582411766,
0.05443265289068222,
0.053924810141325,
0.05348660796880722,
0.05274917185306549,
0.05255374684929848... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,404 | test | NCCNC(=O)c1c(-c2cc(F)ccc2)scn1 | [M+H]+ | null | null | 266.07579 | 20 | null | null | 2 | 972 | 0.051444 | CC1=C(C(NC(=S)N1)C2=CC=CC=C2F)C(=O)N | 0.064906 | [
"CC1=C(C(NC(=S)N1)C2=CC=CC=C2F)C(=O)N",
"NCCNC(=O)c1c(-c2cc(F)ccc2)scn1",
"C1CC(=O)NCC1N2C3=C(C=CC=C3F)NC2=S",
"CC1=NC(=S)NC(C1C(=O)N)C2=CC=C(C=C2)F",
"CC1=NC(=S)NC(C1C(=O)N)C2=CC=CC=C2F",
"CC1=C(C(NC(=S)N1)C2=CC=C(C=C2)F)C(=O)N",
"C=C1C(C(NC(=S)N1)C2=CC=CC=C2F)C(=O)N",
"C1CC(C(=O)NC1)N2C3=C(C=C(C=C3)... | [
0.06490578502416611,
0.05144409090280533,
0.050694070756435394,
0.05057883635163307,
0.05022798478603363,
0.048592980951070786,
0.0466388575732708,
0.04574473947286606,
0.045688170939683914,
0.04479207098484039,
0.04451478272676468,
0.04435064271092415,
0.04419486224651337,
0.0438559465110... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,405 | test | NCCNC(=O)c1c(-c2cc(F)ccc2)scn1 | [M+H]+ | null | null | 266.07579 | 60 | null | null | 7 | 972 | 0.062831 | CC1=C(C(NC(=S)N1)C2=CC=CC=C2F)C(=O)N | 0.082088 | [
"CC1=C(C(NC(=S)N1)C2=CC=CC=C2F)C(=O)N",
"CC1=NC(=S)NC(C1C(=O)N)C2=CC=C(C=C2)F",
"CC1=C(SC=N1)C(C(=O)N)NC2=CC=CC=C2F",
"CC1=C(C(NC(=S)N1)C2=CC=C(C=C2)F)C(=O)N",
"CC1=NC(=S)NC(C1C(=O)N)C2=CC=CC=C2F",
"CNCCCOC1=C(C=C2C(=C1)SC(=N2)C#N)F",
"NCCNC(=O)c1c(-c2cc(F)ccc2)scn1",
"CC1=CSC(=N1)C(C(=O)N)NC2=CC=CC=C... | [
0.08208824694156647,
0.06585315614938736,
0.06554345786571503,
0.06501421332359314,
0.0649891123175621,
0.06327429413795471,
0.06283098459243774,
0.0622880756855011,
0.059747595340013504,
0.059536419808864594,
0.058010973036289215,
0.05702394247055054,
0.05676804482936859,
0.05671321973204... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,406 | test | NCCNC(=O)c1c(-c2cc(F)ccc2)scn1 | [M+H]+ | null | null | 266.07579 | 15 | null | null | 1 | 972 | 0.044565 | NCCNC(=O)c1c(-c2cc(F)ccc2)scn1 | 0.044565 | [
"NCCNC(=O)c1c(-c2cc(F)ccc2)scn1",
"CC1=C(C(NC(=S)N1)C2=CC=CC=C2F)C(=O)N",
"C1CCN2C(=S)N(C(=O)N2C1)C3=CC=C(C=C3)F",
"C1CC1NC(=O)CN2C3=C(C=C(C=C3)F)NC2=S",
"C1CC(=O)NCC1N2C3=C(C=CC=C3F)NC2=S",
"C1CC(C(=O)NC1)N2C3=C(C=C(C=C3)F)NC2=S",
"C1CC(=O)NC1CN2C3=C(C=C(C=C3)F)NC2=S",
"C1CC(=O)NCC1N2C3=C(C=C(C=C3)F)... | [
0.044564761221408844,
0.042694129049777985,
0.03839101642370224,
0.03676322475075722,
0.03653624653816223,
0.03561896085739136,
0.03226535767316818,
0.030735157430171967,
0.0304768905043602,
0.029472241178154945,
0.0279657244682312,
0.027878787368535995,
0.027366964146494865,
0.02705392614... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,407 | test | NCCNC(=O)c1c(-c2cc(F)ccc2)scn1 | [M+H]+ | null | null | 266.07579 | 20 | null | null | 1 | 972 | 0.050074 | NCCNC(=O)c1c(-c2cc(F)ccc2)scn1 | 0.050074 | [
"NCCNC(=O)c1c(-c2cc(F)ccc2)scn1",
"CC1=C(C(NC(=S)N1)C2=CC=CC=C2F)C(=O)N",
"C1CCN2C(=S)N(C(=O)N2C1)C3=CC=C(C=C3)F",
"C1CC1NC(=O)CN2C3=C(C=C(C=C3)F)NC2=S",
"C1CC(=O)NCC1N2C3=C(C=CC=C3F)NC2=S",
"C1CC(C(=O)NC1)N2C3=C(C=C(C=C3)F)NC2=S",
"C1CC(=O)NC1CN2C3=C(C=C(C=C3)F)NC2=S",
"CC1(CC(=O)N(C(=C)N1)C)C2=C(C(=... | [
0.050074171274900436,
0.048021551221609116,
0.04150819033384323,
0.039894841611385345,
0.039776381105184555,
0.03879823908209801,
0.03619978204369545,
0.034924328327178955,
0.0340556837618351,
0.033678747713565826,
0.032014913856983185,
0.03183206170797348,
0.031788572669029236,
0.03126049... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,408 | test | COc1cccc(NC(=O)c2nn(C)cc2I)c1 | [M+H]+ | null | null | 358.0047 | 20 | null | null | 4 | 368 | 0.100916 | C1=CC=C(C=C1)OCCNC2=C(C(=O)NC=N2)I | 0.105462 | [
"C1=CC=C(C=C1)OCCNC2=C(C(=O)NC=N2)I",
"CNCC1=CC=C(C=C1)OC2=C(C(=O)NC=N2)I",
"C1=CN=CC=C1CCCOC2=C(C(=O)NC=N2)I",
"COc1cccc(NC(=O)c2nn(C)cc2I)c1",
"CNCC1=CC=CC=C1OC2=C(C(=O)NC=N2)I",
"C1=CC(=C(C=C1C(=O)NCCN2C=CN=C2)O)I",
"C1CN(C(CN1)C#N)C(=O)C2=CC(=C(C=C2)I)O",
"COCC1=CC=C(C=C1)NC2=C(C(=O)NC=N2)I",
"C... | [
0.10546230524778366,
0.10345172882080078,
0.10279408097267151,
0.10091574490070343,
0.09670805186033249,
0.09308326989412308,
0.09216803312301636,
0.09077569097280502,
0.09073860943317413,
0.0906972587108612,
0.0906597375869751,
0.09048627316951752,
0.0899151861667633,
0.08978866040706635,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,409 | test | COc1cccc(NC(=O)c2nn(C)cc2I)c1 | [M+H]+ | null | null | 358.0047 | 20 | null | null | 2 | 368 | 0.104191 | C1=CC=C(C=C1)OCCNC2=C(C(=O)NC=N2)I | 0.104744 | [
"C1=CC=C(C=C1)OCCNC2=C(C(=O)NC=N2)I",
"COc1cccc(NC(=O)c2nn(C)cc2I)c1",
"C1=CN=CC=C1CCCOC2=C(C(=O)NC=N2)I",
"CNCC1=CC=C(C=C1)OC2=C(C(=O)NC=N2)I",
"CNCC1=CC=CC=C1OC2=C(C(=O)NC=N2)I",
"C1=CC(=C(C=C1C(=O)NCCN2C=CN=C2)O)I",
"C1=CC=C(C(=C1)C(=O)NCCNC(=O)CC#N)I",
"C1CN(C(CN1)C#N)C(=O)C2=CC(=C(C=C2)I)O",
"C... | [
0.10474449396133423,
0.10419102013111115,
0.10204843431711197,
0.10150747001171112,
0.09560629725456238,
0.09264088422060013,
0.09116800874471664,
0.09090737998485565,
0.0907338485121727,
0.09050603210926056,
0.08967031538486481,
0.08929227292537689,
0.08866219967603683,
0.0884609743952751... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,410 | test | COc1cccc(NC(=O)c2nn(C)cc2I)c1 | [M+H]+ | null | null | 358.0047 | 60 | null | null | 1 | 368 | 0.106982 | COc1cccc(NC(=O)c2nn(C)cc2I)c1 | 0.106982 | [
"COc1cccc(NC(=O)c2nn(C)cc2I)c1",
"C1=CC=C(C=C1)OCCNC2=C(C(=O)NC=N2)I",
"C1=CN=CC=C1CCCOC2=C(C(=O)NC=N2)I",
"CNCC1=CC=C(C=C1)OC2=C(C(=O)NC=N2)I",
"CNCC1=CC=CC=C1OC2=C(C(=O)NC=N2)I",
"C1=CC(=C(C=C1C(=O)NCCN2C=CN=C2)O)I",
"C1CN(C(CN1)C#N)C(=O)C2=CC(=C(C=C2)I)O",
"C1=CC(=C(C=C1C(=O)NCCC2=NC=CN2)O)I",
"C... | [
0.1069817990064621,
0.10497069358825684,
0.10230152308940887,
0.10126206278800964,
0.09613580256700516,
0.09561656415462494,
0.09385441243648529,
0.09250165522098541,
0.09235552698373795,
0.09233994781970978,
0.091088205575943,
0.08905196189880371,
0.08901527523994446,
0.08897894620895386,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,411 | test | COc1cccc(NC(=O)c2nn(C)cc2I)c1 | [M+H]+ | null | null | 358.0047 | 30 | null | null | 1 | 368 | 0.106431 | COc1cccc(NC(=O)c2nn(C)cc2I)c1 | 0.106431 | [
"COc1cccc(NC(=O)c2nn(C)cc2I)c1",
"C1=CC=C(C=C1)OCCNC2=C(C(=O)NC=N2)I",
"C1=CN=CC=C1CCCOC2=C(C(=O)NC=N2)I",
"CNCC1=CC=C(C=C1)OC2=C(C(=O)NC=N2)I",
"C1=CC=C(C(=C1)C(=O)NCCNC(=O)CC#N)I",
"CNCC1=CC=CC=C1OC2=C(C(=O)NC=N2)I",
"C1=CC(=C(C=C1C(=O)NCCN2C=CN=C2)O)I",
"C1=CC(=C(C=C1C(=O)NCCC2=CN=CN2)O)I",
"C1=C... | [
0.10643051564693451,
0.1002507284283638,
0.0975014939904213,
0.09522091597318649,
0.09049118310213089,
0.09040509164333344,
0.08922043442726135,
0.08806133270263672,
0.08729580789804459,
0.08619047701358795,
0.08539853990077972,
0.08387632668018341,
0.08355630934238434,
0.08298447728157043... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,412 | test | COc1cccc(NC(=O)c2nn(C)cc2I)c1 | [M+H]+ | null | null | 358.0047 | 20 | null | null | 1 | 368 | 0.103099 | COc1cccc(NC(=O)c2nn(C)cc2I)c1 | 0.103099 | [
"COc1cccc(NC(=O)c2nn(C)cc2I)c1",
"C1=CC=C(C=C1)OCCNC2=C(C(=O)NC=N2)I",
"C1=CN=CC=C1CCCOC2=C(C(=O)NC=N2)I",
"CNCC1=CC=C(C=C1)OC2=C(C(=O)NC=N2)I",
"CNCC1=CC=CC=C1OC2=C(C(=O)NC=N2)I",
"C1=CC=C(C(=C1)C(=O)NCCNC(=O)CC#N)I",
"C1=CC(=C(C=C1C(=O)NCCN2C=CN=C2)O)I",
"C1=CC(=C(C=C1C(=O)NCCC2=CN=CN2)O)I",
"C1=C... | [
0.10309898108243942,
0.09902086853981018,
0.09609362483024597,
0.09493426233530045,
0.08931507915258408,
0.0885014459490776,
0.08636224269866943,
0.0859484001994133,
0.08490892499685287,
0.08403295278549194,
0.08381706476211548,
0.08339745551347733,
0.08305010199546814,
0.08203824609518051... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,413 | test | COc1cccc(NC(=O)c2nn(C)cc2I)c1 | [M+H]+ | null | null | 358.0047 | 30 | null | null | 1 | 368 | 0.106429 | COc1cccc(NC(=O)c2nn(C)cc2I)c1 | 0.106429 | [
"COc1cccc(NC(=O)c2nn(C)cc2I)c1",
"C1=CC=C(C=C1)OCCNC2=C(C(=O)NC=N2)I",
"C1=CN=CC=C1CCCOC2=C(C(=O)NC=N2)I",
"CNCC1=CC=C(C=C1)OC2=C(C(=O)NC=N2)I",
"C1=CC=C(C(=C1)C(=O)NCCNC(=O)CC#N)I",
"CNCC1=CC=CC=C1OC2=C(C(=O)NC=N2)I",
"C1=CC(=C(C=C1C(=O)NCCN2C=CN=C2)O)I",
"C1=CC(=C(C=C1C(=O)NCCC2=CN=CN2)O)I",
"C1=C... | [
0.10642866790294647,
0.10024788975715637,
0.0974983498454094,
0.0952194482088089,
0.09048725664615631,
0.09040314704179764,
0.0892169326543808,
0.08805830776691437,
0.08729244023561478,
0.0861891359090805,
0.08539661765098572,
0.0838744193315506,
0.08355402946472168,
0.08298100531101227,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,414 | test | COc1cccc(NC(=O)c2nn(C)cc2I)c1 | [M+H]+ | null | null | 358.0047 | 20 | null | null | 1 | 368 | 0.103089 | COc1cccc(NC(=O)c2nn(C)cc2I)c1 | 0.103089 | [
"COc1cccc(NC(=O)c2nn(C)cc2I)c1",
"C1=CC=C(C=C1)OCCNC2=C(C(=O)NC=N2)I",
"C1=CN=CC=C1CCCOC2=C(C(=O)NC=N2)I",
"CNCC1=CC=C(C=C1)OC2=C(C(=O)NC=N2)I",
"CNCC1=CC=CC=C1OC2=C(C(=O)NC=N2)I",
"C1=CC=C(C(=C1)C(=O)NCCNC(=O)CC#N)I",
"C1=CC(=C(C=C1C(=O)NCCN2C=CN=C2)O)I",
"C1=CC(=C(C=C1C(=O)NCCC2=CN=CN2)O)I",
"C1=C... | [
0.10308944433927536,
0.09900651127099991,
0.09607811272144318,
0.09492618590593338,
0.089305080473423,
0.08848399668931961,
0.08634625375270844,
0.08593344688415527,
0.08489233255386353,
0.08402863144874573,
0.08380798995494843,
0.08338731527328491,
0.08303837478160858,
0.08203203976154327... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,415 | test | COc1cccc(NC(=O)c2nn(C)cc2I)c1 | [M+H]+ | null | null | 358.0047 | 60 | null | null | 1 | 368 | 0.107045 | COc1cccc(NC(=O)c2nn(C)cc2I)c1 | 0.107045 | [
"COc1cccc(NC(=O)c2nn(C)cc2I)c1",
"C1=CC=C(C=C1)OCCNC2=C(C(=O)NC=N2)I",
"C1=CN=CC=C1CCCOC2=C(C(=O)NC=N2)I",
"CNCC1=CC=C(C=C1)OC2=C(C(=O)NC=N2)I",
"CNCC1=CC=CC=C1OC2=C(C(=O)NC=N2)I",
"C1=CC(=C(C=C1C(=O)NCCN2C=CN=C2)O)I",
"C1CN(C(CN1)C#N)C(=O)C2=CC(=C(C=C2)I)O",
"C1=CC(=C(C=C1C(=O)NCCC2=NC=CN2)O)I",
"C... | [
0.10704508423805237,
0.10501089692115784,
0.10234787315130234,
0.1012924313545227,
0.09618352353572845,
0.09570721536874771,
0.09395411610603333,
0.09257099032402039,
0.0924096331000328,
0.09239529073238373,
0.09114831686019897,
0.08915306627750397,
0.08904391527175903,
0.0890435203909874,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,416 | test | Oc1ccccc1NCc1ccccn1 | [M+H]+ | null | null | 201.10224 | 30 | null | null | 4,189 | 6,110 | 0.07581 | C=CC(=O)NCc1cc2ccccc2[nH]1 | 0.174642 | [
"C=CC(=O)NCc1cc2ccccc2[nH]1",
"C=CC(=O)Cc1nc2ccccc2n1C",
"Cc1ccccc1CC(=O)n1cccn1",
"Cc1ccccc1CC(=O)n1ccnc1",
"Cc1cccn(Cc2ccccn2)c1=O",
"CC1=NN(C)C(=O)C1=Cc1ccccc1",
"Cc1cccn(Cc2ccncc2)c1=O",
"C=CC(=O)Nc1cccc2c1ccn2C",
"Cn1c(C=O)ccc1Cc1cccnc1",
"Cc1cccc(Cn2cccnc2=O)c1",
"Cc1ccc(CC(=O)n2cccn2)cc1"... | [
0.17464163899421692,
0.1678253412246704,
0.16743524372577667,
0.15854720771312714,
0.15718305110931396,
0.15632104873657227,
0.15463221073150635,
0.15402929484844208,
0.15330588817596436,
0.1530982255935669,
0.15263545513153076,
0.15262725949287415,
0.1521252691745758,
0.15210841596126556,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,417 | test | Oc1ccccc1NCc1ccccn1 | [M+H]+ | null | null | 201.10224 | 30 | null | null | 3,053 | 6,110 | 0.080827 | C=CC(=O)NCc1cc2ccccc2[nH]1 | 0.163771 | [
"C=CC(=O)NCc1cc2ccccc2[nH]1",
"C=CC(=O)Cc1nc2ccccc2n1C",
"C=CC(=O)Nc1cccc2c1ccn2C",
"Cc1ccccc1CC(=O)n1cccn1",
"CC1=NN(C)C(=O)C1=Cc1ccccc1",
"CN(C(=O)C1=CC=CC1)c1ccccn1",
"NC(C=O)Cc1ccc2ccccc2n1",
"NC(C=O)Cc1cnc2ccccc2c1",
"Cc1cccn(Cc2ccccn2)c1=O",
"O=C(CN1C=CC=CC1)c1ccccn1",
"C=C(C)Cn1cnc2ccccc2... | [
0.1637711226940155,
0.15164028108119965,
0.14858019351959229,
0.14717093110084534,
0.14606180787086487,
0.1440296620130539,
0.1433573067188263,
0.14227424561977386,
0.14125624299049377,
0.14059558510780334,
0.13779756426811218,
0.13718391954898834,
0.13717970252037048,
0.13660085201263428,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,418 | test | Oc1ccccc1NCc1ccccn1 | [M+H]+ | null | null | 201.10224 | 20 | null | null | 2,547 | 6,110 | 0.071675 | C=CC(=O)NCc1cc2ccccc2[nH]1 | 0.141879 | [
"C=CC(=O)NCc1cc2ccccc2[nH]1",
"C=CC(=O)Nc1cccc2c1ccn2C",
"CC1=NN(C)C(=O)C1=Cc1ccccc1",
"NC(C=O)Cc1ccc2ccccc2n1",
"NC(C=O)Cc1cnc2ccccc2c1",
"O=CNC1Cc2[nH]c3ccccc3c2C1",
"C=CC(=O)N1N=Cc2ccccc2C1C",
"C=CC(=O)Cc1nc2ccccc2n1C",
"Cc1ccccc1CC(=O)n1cccn1",
"CN(C(=O)C1=CC=CC1)c1ccccn1",
"O=C(CN1C=CC=CC1)... | [
0.141879141330719,
0.1317887008190155,
0.13110533356666565,
0.12742143869400024,
0.12729805707931519,
0.1271565556526184,
0.12715381383895874,
0.12669800221920013,
0.12634724378585815,
0.12630604207515717,
0.12530554831027985,
0.12005440890789032,
0.11906120926141739,
0.11893923580646515,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,419 | test | Oc1ccccc1NCc1ccccn1 | [M+H]+ | null | null | 201.10224 | 60 | null | null | 4,372 | 6,110 | 0.06637 | C=CC(=O)NCc1cc2ccccc2[nH]1 | 0.167051 | [
"C=CC(=O)NCc1cc2ccccc2[nH]1",
"C=CC(=O)Cc1nc2ccccc2n1C",
"Cc1ccccc1CC(=O)n1cccn1",
"C=CC(=O)Nc1cccc2c1ccn2C",
"Cc1cccn(Cc2ccccn2)c1=O",
"CC1=NN(C)C(=O)C1=Cc1ccccc1",
"Cc1ccc(Cn2cccnc2=O)cc1",
"Cc1ccc2cc3n(c2c1)CC(=O)NC3",
"Cc1cccc(Cn2cccnc2=O)c1",
"Cc1cccn(Cc2cccnc2)c1=O",
"Cn1c(C=O)ccc1Cc1cccnc... | [
0.16705116629600525,
0.15742610394954681,
0.1523653119802475,
0.14756983518600464,
0.14686596393585205,
0.14384986460208893,
0.1436614990234375,
0.14339905977249146,
0.14339886605739594,
0.14287981390953064,
0.14281730353832245,
0.14260214567184448,
0.1424267739057541,
0.1424187570810318,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,420 | test | Oc1ccccc1NCc1ccccn1 | [M+H]+ | null | null | 201.10224 | 30 | null | null | 3,398 | 6,110 | 0.072072 | C=CC(=O)NCc1cc2ccccc2[nH]1 | 0.162897 | [
"C=CC(=O)NCc1cc2ccccc2[nH]1",
"C=CC(=O)Cc1nc2ccccc2n1C",
"Cc1ccccc1CC(=O)n1cccn1",
"C=CC(=O)Nc1cccc2c1ccn2C",
"CC1=NN(C)C(=O)C1=Cc1ccccc1",
"CN(C(=O)C1=CC=CC1)c1ccccn1",
"Cc1cccn(Cc2ccccn2)c1=O",
"NC(C=O)Cc1ccc2ccccc2n1",
"NC(C=O)Cc1cnc2ccccc2c1",
"Cc1cccc(Cn2cccnc2=O)c1",
"C=C(C)Cn1cnc2ccccc2c1... | [
0.16289660334587097,
0.14990779757499695,
0.14621895551681519,
0.14488576352596283,
0.14182253181934357,
0.14121538400650024,
0.1400093138217926,
0.13848960399627686,
0.1374063789844513,
0.1363774836063385,
0.13537395000457764,
0.13520322740077972,
0.13515999913215637,
0.13491679728031158,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,421 | test | Oc1ccccc1NCc1ccccn1 | [M+H]+ | null | null | 201.10224 | 20 | null | null | 4,157 | 6,110 | 0.077405 | C=CC(=O)NCc1cc2ccccc2[nH]1 | 0.17222 | [
"C=CC(=O)NCc1cc2ccccc2[nH]1",
"C=CC(=O)Cc1nc2ccccc2n1C",
"Cc1ccccc1CC(=O)n1cccn1",
"Cc1ccccc1CC(=O)n1ccnc1",
"CC1=NN(C)C(=O)C1=Cc1ccccc1",
"Cc1cccn(Cc2ccccn2)c1=O",
"C=CC(=O)Nc1cccc2c1ccn2C",
"Cc1cccn(Cc2ccncc2)c1=O",
"Cc1ccc(CC(=O)n2cccn2)cc1",
"Cc1ccc(CC(=O)n2ccnc2)cc1",
"NC(C=O)Cc1ccc2ccccc2n... | [
0.1722201555967331,
0.16598518192768097,
0.16557009518146515,
0.15726426243782043,
0.156511589884758,
0.15586356818675995,
0.15357664227485657,
0.15353789925575256,
0.15177154541015625,
0.15149076282978058,
0.15080609917640686,
0.1506124883890152,
0.1505555510520935,
0.15045695006847382,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,422 | test | Oc1ccccc1NCc1ccccn1 | [M+H]+ | null | null | 201.10224 | 20 | null | null | 3,822 | 6,110 | 0.068631 | C=CC(=O)NCc1cc2ccccc2[nH]1 | 0.155579 | [
"C=CC(=O)NCc1cc2ccccc2[nH]1",
"C=CC(=O)Cc1nc2ccccc2n1C",
"C=CC(=O)Nc1cccc2c1ccn2C",
"CC1=NN(C)C(=O)C1=Cc1ccccc1",
"Cc1ccccc1CC(=O)n1cccn1",
"NC(C=O)Cc1ccc2ccccc2n1",
"NC(C=O)Cc1cnc2ccccc2c1",
"Cc1cccn(Cc2ccccn2)c1=O",
"C=CC(=O)N1N=Cc2ccccc2C1C",
"CN(C(=O)C1=CC=CC1)c1ccccn1",
"Cc1ccc(CC(=O)n2cccn... | [
0.15557870268821716,
0.14342451095581055,
0.14266741275787354,
0.1416352391242981,
0.14148348569869995,
0.1400812864303589,
0.1396506130695343,
0.1362057477235794,
0.1351860761642456,
0.1349872350692749,
0.1328067183494568,
0.13277915120124817,
0.13205012679100037,
0.13194411993026733,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,423 | test | Oc1ccccc1NCc1ccccn1 | [M+H]+ | null | null | 201.10224 | 60 | null | null | 4,449 | 6,110 | 0.064455 | C=CC(=O)NCc1cc2ccccc2[nH]1 | 0.165817 | [
"C=CC(=O)NCc1cc2ccccc2[nH]1",
"C=CC(=O)Cc1nc2ccccc2n1C",
"Cc1ccccc1CC(=O)n1cccn1",
"C=CC(=O)Nc1cccc2c1ccn2C",
"Cc1cccn(Cc2ccccn2)c1=O",
"Cc1ccc2cc3n(c2c1)CC(=O)NC3",
"CC1=NN(C)C(=O)C1=Cc1ccccc1",
"Cc1ccc(Cn2cccnc2=O)cc1",
"Cc1cccc(Cn2cccnc2=O)c1",
"Cc1cccn(Cc2cccnc2)c1=O",
"Cc1cc(=O)n(Cc2ccccc2)... | [
0.16581714153289795,
0.15595442056655884,
0.15109753608703613,
0.146432563662529,
0.14592111110687256,
0.14318963885307312,
0.14268498122692108,
0.1426430642604828,
0.14224499464035034,
0.14187905192375183,
0.14172689616680145,
0.14149153232574463,
0.14143137633800507,
0.140991672873497,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,424 | test | Oc1ccccc1NCc1ccccn1 | [M+H]+ | null | null | 201.10224 | 30 | null | null | 3,001 | 6,110 | 0.077822 | C=CC(=O)NCc1cc2ccccc2[nH]1 | 0.16315 | [
"C=CC(=O)NCc1cc2ccccc2[nH]1",
"C=CC(=O)Cc1nc2ccccc2n1C",
"C=CC(=O)Nc1cccc2c1ccn2C",
"Cc1ccccc1CC(=O)n1cccn1",
"CC1=NN(C)C(=O)C1=Cc1ccccc1",
"CN(C(=O)C1=CC=CC1)c1ccccn1",
"NC(C=O)Cc1ccc2ccccc2n1",
"Cc1cccn(Cc2ccccn2)c1=O",
"NC(C=O)Cc1cnc2ccccc2c1",
"O=C(CN1C=CC=CC1)c1ccccn1",
"Cc1cccc(Cn2cccnc2=O... | [
0.16315025091171265,
0.14990027248859406,
0.14606501162052155,
0.14549650251865387,
0.14288827776908875,
0.14255769550800323,
0.13942787051200867,
0.13912642002105713,
0.13824772834777832,
0.1377858966588974,
0.13560785353183746,
0.13547109067440033,
0.13544310629367828,
0.1352696567773819... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,425 | test | Oc1ccccc1NCc1ccccn1 | [M+H]+ | null | null | 201.10224 | 20 | null | null | 2,866 | 6,110 | 0.064225 | C=CC(=O)NCc1cc2ccccc2[nH]1 | 0.129666 | [
"C=CC(=O)NCc1cc2ccccc2[nH]1",
"C=CC(=O)N1N=Cc2ccccc2C1C",
"O=CNC1Cc2[nH]c3ccccc3c2C1",
"CC1=NN(C)C(=O)C1=Cc1ccccc1",
"C=CC(=O)Nc1cccc2c1ccn2C",
"NC(C=O)Cc1cnc2ccccc2c1",
"NC(C=O)Cc1ccc2ccccc2n1",
"CC1=NC(=Cc2ccccc2C)C(=O)N1",
"O=C(CN1C=CC=CC1)c1ccccn1",
"Cc1ccccc1CC(=O)n1cccn1",
"CN(C(=O)C1=CC=C... | [
0.12966620922088623,
0.12697504460811615,
0.12552811205387115,
0.12460091710090637,
0.12373669445514679,
0.12318768352270126,
0.12252780795097351,
0.11665230989456177,
0.1165381669998169,
0.11604838818311691,
0.11557010561227798,
0.11504606902599335,
0.11466196924448013,
0.1145230904221534... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,426 | test | Oc1ccccc1NCc1ccccn1 | [M+H]+ | null | null | 201.10224 | 20 | null | null | 3,508 | 6,110 | 0.084949 | C=CC(=O)NCc1cc2ccccc2[nH]1 | 0.170086 | [
"C=CC(=O)NCc1cc2ccccc2[nH]1",
"C=CC(=O)Cc1nc2ccccc2n1C",
"Cc1ccccc1CC(=O)n1cccn1",
"CC1=NN(C)C(=O)C1=Cc1ccccc1",
"C=CC(=O)Nc1cccc2c1ccn2C",
"Cc1ccccc1CC(=O)n1ccnc1",
"Cc1cccn(Cc2ccccn2)c1=O",
"NC(C=O)Cc1ccc2ccccc2n1",
"O=C(CN1C=CC=CC1)c1ccccn1",
"CN(C(=O)C1=CC=CC1)c1ccccn1",
"Cc1cccn(Cc2ccncc2)c... | [
0.17008578777313232,
0.1633451282978058,
0.1601017564535141,
0.15503554046154022,
0.15404090285301208,
0.151805579662323,
0.15161263942718506,
0.15091189742088318,
0.1505378782749176,
0.15009450912475586,
0.14964836835861206,
0.14927521347999573,
0.14820851385593414,
0.14812904596328735,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,427 | test | Oc1ccccc1NCc1ccccn1 | [M+H]+ | null | null | 201.10224 | 20 | null | null | 3,559 | 6,110 | 0.074349 | C=CC(=O)NCc1cc2ccccc2[nH]1 | 0.159765 | [
"C=CC(=O)NCc1cc2ccccc2[nH]1",
"C=CC(=O)Cc1nc2ccccc2n1C",
"C=CC(=O)Nc1cccc2c1ccn2C",
"Cc1ccccc1CC(=O)n1cccn1",
"CC1=NN(C)C(=O)C1=Cc1ccccc1",
"NC(C=O)Cc1ccc2ccccc2n1",
"NC(C=O)Cc1cnc2ccccc2c1",
"Cc1cccn(Cc2ccccn2)c1=O",
"CN(C(=O)C1=CC=CC1)c1ccccn1",
"O=C(CN1C=CC=CC1)c1ccccn1",
"C=CC(=O)N1N=Cc2cccc... | [
0.15976524353027344,
0.1481115221977234,
0.14626909792423248,
0.14439120888710022,
0.14427903294563293,
0.1429419070482254,
0.14222711324691772,
0.13936394453048706,
0.13917948305606842,
0.13618984818458557,
0.13611027598381042,
0.1357649862766266,
0.13518670201301575,
0.13480696082115173,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,428 | test | Oc1ccccc1NCc1ccccn1 | [M+H]+ | null | null | 201.10224 | 60 | null | null | 4,439 | 6,110 | 0.06534 | C=CC(=O)NCc1cc2ccccc2[nH]1 | 0.166792 | [
"C=CC(=O)NCc1cc2ccccc2[nH]1",
"C=CC(=O)Cc1nc2ccccc2n1C",
"Cc1ccccc1CC(=O)n1cccn1",
"C=CC(=O)Nc1cccc2c1ccn2C",
"Cc1cccn(Cc2ccccn2)c1=O",
"Cc1ccc2cc3n(c2c1)CC(=O)NC3",
"CC1=NN(C)C(=O)C1=Cc1ccccc1",
"Cc1ccc(Cn2cccnc2=O)cc1",
"Cc1cccc(Cn2cccnc2=O)c1",
"Cc1cccn(Cc2cccnc2)c1=O",
"Cc1cccn(Cc2ccncc2)c1=... | [
0.16679182648658752,
0.15705113112926483,
0.15241628885269165,
0.1473061442375183,
0.14707805216312408,
0.14419537782669067,
0.1438937783241272,
0.1436976045370102,
0.14337247610092163,
0.14301826059818268,
0.14267048239707947,
0.1426459103822708,
0.14253714680671692,
0.1421624720096588,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,429 | test | Oc1ccccc1NCc1ccccn1 | [M+H]+ | null | null | 201.10224 | 30 | null | null | 3,295 | 6,110 | 0.073921 | C=CC(=O)NCc1cc2ccccc2[nH]1 | 0.162962 | [
"C=CC(=O)NCc1cc2ccccc2[nH]1",
"C=CC(=O)Cc1nc2ccccc2n1C",
"Cc1ccccc1CC(=O)n1cccn1",
"C=CC(=O)Nc1cccc2c1ccn2C",
"CC1=NN(C)C(=O)C1=Cc1ccccc1",
"CN(C(=O)C1=CC=CC1)c1ccccn1",
"Cc1cccn(Cc2ccccn2)c1=O",
"NC(C=O)Cc1ccc2ccccc2n1",
"NC(C=O)Cc1cnc2ccccc2c1",
"Cc1cccc(Cn2cccnc2=O)c1",
"O=C(CN1C=CC=CC1)c1ccc... | [
0.16296197474002838,
0.1500760316848755,
0.14583195745944977,
0.14541548490524292,
0.14216235280036926,
0.14137612283229828,
0.13975760340690613,
0.13909980654716492,
0.13797299563884735,
0.136062890291214,
0.13579480350017548,
0.13558338582515717,
0.13527923822402954,
0.1352721005678177,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,430 | test | Oc1ccccc1NCc1ccccn1 | [M+H]+ | null | null | 201.10224 | 20 | null | null | 3,001 | 6,110 | 0.065115 | C=CC(=O)NCc1cc2ccccc2[nH]1 | 0.136466 | [
"C=CC(=O)NCc1cc2ccccc2[nH]1",
"CC1=NN(C)C(=O)C1=Cc1ccccc1",
"C=CC(=O)Nc1cccc2c1ccn2C",
"C=CC(=O)N1N=Cc2ccccc2C1C",
"O=CNC1Cc2[nH]c3ccccc3c2C1",
"NC(C=O)Cc1cnc2ccccc2c1",
"NC(C=O)Cc1ccc2ccccc2n1",
"Cc1ccccc1CC(=O)n1cccn1",
"C=CC(=O)Cc1nc2ccccc2n1C",
"CN(C(=O)C1=CC=CC1)c1ccccn1",
"O=C(CN1C=CC=CC1)... | [
0.13646647334098816,
0.1287730485200882,
0.1278330683708191,
0.12771305441856384,
0.12593737244606018,
0.12572351098060608,
0.12544244527816772,
0.12312933802604675,
0.12128227949142456,
0.12107860296964645,
0.12062110751867294,
0.1175340861082077,
0.1168346256017685,
0.11612577736377716,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,431 | test | CC1=NCCc2c1[nH]c1cc(O)ccc21 | [M-H]- | null | null | 199.08769 | 20 | null | null | 625 | 6,110 | 0.082552 | CN1Cc2[nH]c3ccccc3c(=O)c2C1 | 0.121216 | [
"CN1Cc2[nH]c3ccccc3c(=O)c2C1",
"Cc1ccc2ccc(=O)n3c2c1C(N)C3",
"Cc1ccc2c(c1)cc1n2C(=O)CNC1",
"C=C(C)C(O)c1cnc2ccccc2n1",
"CC1Cc2nc3ccccc3c(=O)n2C1",
"Cc1cc2nc3n(c2cc1C)C(=O)CC3",
"Cn1ccc2cc3c(cc2c1=O)CCN3",
"Cn1[nH]c2c(c1=O)CCc1ccccc1-2",
"CC(=O)N1Cc2[nH]c3ccccc3c2C1",
"C=CCc1nc2ccc(C)cc2c(=O)[nH]1"... | [
0.12121601402759552,
0.12009738385677338,
0.11983475834131241,
0.11891798675060272,
0.11350977420806885,
0.11310865730047226,
0.11274291574954987,
0.11251780390739441,
0.11157014966011047,
0.11151424050331116,
0.11129230260848999,
0.11012579500675201,
0.11010567843914032,
0.109544977545738... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,432 | test | CC1=NCCc2c1[nH]c1cc(O)ccc21 | [M-H]- | null | null | 199.08769 | 20 | null | null | 477 | 6,110 | 0.055981 | Cn1[nH]c2c(c1=O)CCc1ccccc1-2 | 0.100544 | [
"Cn1[nH]c2c(c1=O)CCc1ccccc1-2",
"Cc1ccc2ccc(=O)n3c2c1C(N)C3",
"Cc1ccc2c(c1)cc1n2C(=O)CNC1",
"Cc1nc2n(c1C)C(O)c1ccccc1-2",
"Cc1cc2nc3n(c2cc1C)C(=O)CC3",
"CC1=NC2(c3ccccc3)C1C(=O)N2C",
"Cc1cccc2c1cc1n2C(=O)CNC1",
"COc1ccc2c(c1)CCc1[nH]ncc1-2",
"C=Cc1ccc2c(c1N(C)C)C(=O)N=C2",
"COc1ccc2c(c1)CCn1cncc1-... | [
0.1005440205335617,
0.09912676364183426,
0.0979321077466011,
0.09642652422189713,
0.09573942422866821,
0.0917043387889862,
0.09094938635826111,
0.08934257924556732,
0.08923624455928802,
0.08878186345100403,
0.08850523829460144,
0.0884571373462677,
0.08825193345546722,
0.08812224119901657,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,433 | test | CC1=NCCc2c1[nH]c1cc(O)ccc21 | [M-H]- | null | null | 199.08769 | 45 | null | null | 730 | 6,110 | 0.071758 | C=C(C)C(O)c1cnc2ccccc2n1 | 0.11369 | [
"C=C(C)C(O)c1cnc2ccccc2n1",
"CN1Cc2[nH]c3ccccc3c(=O)c2C1",
"C=CCc1nc2ccc(C)cc2c(=O)[nH]1",
"C=C(C)C(=O)c1c[nH]c2c(N)cccc12",
"Cc1ccc2ccc(=O)n3c2c1C(N)C3",
"C=C(C)c1cc2cnccc2n(C)c1=O",
"Cc1ccc2c(c1)cc1n2C(=O)CNC1",
"Cn1ccc2cc3c(cc2c1=O)CCN3",
"CC(=O)C(C)c1cnc2ccccc2n1",
"C=C(O)CCc1cnc2ccccc2n1",
... | [
0.11369030177593231,
0.10448025166988373,
0.10414960980415344,
0.10094866156578064,
0.10083062946796417,
0.10063791275024414,
0.09936560690402985,
0.09899944067001343,
0.09899396449327469,
0.09856729209423065,
0.09854960441589355,
0.09844394028186798,
0.09828504920005798,
0.097918108105659... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,434 | test | CC1=NCCc2c1[nH]c1cc(O)ccc21 | [M-H]- | null | null | 199.08769 | 60 | null | null | 1,156 | 6,110 | 0.08739 | C=C(C)C(O)c1cnc2ccccc2n1 | 0.136574 | [
"C=C(C)C(O)c1cnc2ccccc2n1",
"C=CCc1nc2ccc(C)cc2c(=O)[nH]1",
"C=C(C)C(=O)c1c[nH]c2c(N)cccc12",
"C=CC(=O)Cc1nc2ccccc2n1C",
"C=C(O)CCc1cnc2ccccc2n1",
"C=CCC(=O)c1nc2ccccc2n1C",
"Cc1cc2c(N)cccc2cc1C(N)=O",
"Cc1nc2ccccc2cc1C(=O)CN",
"C=C(C)c1ccc2c(=O)[nH]c(C)nc2c1",
"CN1Cc2[nH]c3ccccc3c(=O)c2C1",
"CC... | [
0.13657404482364655,
0.12748479843139648,
0.1261196881532669,
0.1248810738325119,
0.12385806441307068,
0.12136758118867874,
0.12084423750638962,
0.12003396451473236,
0.1195988804101944,
0.11947394907474518,
0.11928467452526093,
0.11830177158117294,
0.11760547757148743,
0.11754082143306732,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,435 | test | CC1=NCCc2c1[nH]c1cc(O)ccc21 | [M-H]- | null | null | 199.08769 | 20 | null | null | 1,355 | 6,110 | 0.029643 | Cc1c(N)n(C)c2oc3ccccc3c12 | 0.100134 | [
"Cc1c(N)n(C)c2oc3ccccc3c12",
"NC(=O)C1(c2cc3ccccc3[nH]2)CC1",
"O=CC1NCCc2[nH]c3ccccc3c21",
"O=c1nc2n(c3ccccc13)CCCC2",
"O=C1CCC(c2cc3ccccc3[nH]2)N1",
"NC(=O)C1(c2ccc3[nH]ccc3c2)CC1",
"NC(=O)NCc1ccc2ccccc2c1",
"NC(=O)c1ccc2[nH]c3c(c2c1)CCC3",
"O=c1ccc2cc3c(cc2[nH]1)NCCC3",
"O=C1NCCCc2[nH]c3ccccc3c2... | [
0.1001342236995697,
0.10005582869052887,
0.09549306333065033,
0.09526361525058746,
0.09309758991003036,
0.09265367686748505,
0.09202266484498978,
0.09168800711631775,
0.09132608026266098,
0.09048520773649216,
0.09009703248739243,
0.08961080759763718,
0.0885271281003952,
0.08744935691356659... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,436 | test | CC1=NCCc2c1[nH]c1cc(O)ccc21 | [M+H]+ | null | null | 201.10224 | 20 | null | null | 2,692 | 6,110 | 0.06291 | COc1ccc2c(c1)CCn1cncc1-2 | 0.154863 | [
"COc1ccc2c(c1)CCn1cncc1-2",
"COc1ccc2c(c1)Cc1cn(C)nc1-2",
"COC1=CC2N=Cc3cccn3C2C=C1",
"c1ccc2c3n(nc2c1)CCOC31CC1",
"C1=CC2=CCNC=C3C=CCOC23N=C1",
"c1ccc2c(c1)C1ON=C3CCCN2C31",
"NC1=NC(=O)Cc2cccc(C3CC3)c21",
"CCc1coc2c1CN=Cc1cccn1-2",
"COc1cccc2c1Cc1cn(C)nc1-2",
"COc1ccc2c(c1)-c1nn(C)cc1C2",
"Cc1c... | [
0.154862642288208,
0.14906474947929382,
0.1490429937839508,
0.14677821099758148,
0.14212390780448914,
0.14045044779777527,
0.14024296402931213,
0.13927078247070312,
0.13857543468475342,
0.13795974850654602,
0.13780730962753296,
0.13714659214019775,
0.13657400012016296,
0.13616500794887543,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,437 | test | CC1=NCCc2c1[nH]c1cc(O)ccc21 | [M+H]+ | null | null | 201.10224 | 20 | null | null | 3,401 | 6,110 | 0.04864 | NC1=NC(=O)Cc2cccc(C3CC3)c21 | 0.146084 | [
"NC1=NC(=O)Cc2cccc(C3CC3)c21",
"COc1ccc2c(c1)CCn1cncc1-2",
"COC1=CC2N=Cc3cccn3C2C=C1",
"COc1ccc2c(c1)Cc1cn(C)nc1-2",
"Cc1cc2n(n1)CCOc1ccccc1-2",
"CCc1coc2c1CN=Cc1cccn1-2",
"Cc1nn(C)c2c1COc1ccccc1-2",
"COc1cccc2c1Cc1cn(C)nc1-2",
"c1ccc2c(c1)C1ON=C3CCCN2C31",
"CC1=NC(=Cc2ccccc2C)C(=O)N1",
"Cc1oc2c... | [
0.14608359336853027,
0.14488904178142548,
0.14195215702056885,
0.13769502937793732,
0.1341283917427063,
0.13335826992988586,
0.12942366302013397,
0.1290731430053711,
0.12863218784332275,
0.1280842125415802,
0.1277000457048416,
0.1276177018880844,
0.1275429129600525,
0.12714120745658875,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,438 | test | CC1=NCCc2c1[nH]c1cc(O)ccc21 | [M+H]+ | null | null | 201.10224 | 60 | null | null | 1,266 | 6,110 | 0.093338 | COc1ccc2c(c1)CCn1cncc1-2 | 0.160484 | [
"COc1ccc2c(c1)CCn1cncc1-2",
"COc1ccc2c(c1)-c1nn(C)cc1C2",
"Cc1ccc2ccc(=O)n3c2c1C(N)C3",
"c1ccc2c3n(nc2c1)CCOC31CC1",
"Cc1cccc2c1cc1n2C(=O)CNC1",
"Cc1ccc2c(c1)cc1n2C(=O)CNC1",
"CN1C=CC2Nc3ccc(O)cc3C2=C1",
"Cc1ccc2c(c1)CC1CC(=O)NC1=N2",
"Cc1nc2n(c1C)C(O)c1ccccc1-2",
"Cc1ccc2c(c1)cc1n2CCNC1=O",
"CO... | [
0.1604844033718109,
0.16001302003860474,
0.159441739320755,
0.15750791132450104,
0.15701285004615784,
0.15585669875144958,
0.1555664837360382,
0.1542518138885498,
0.1506936252117157,
0.14943398535251617,
0.1486925184726715,
0.14859521389007568,
0.1479198932647705,
0.14789175987243652,
0.... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,439 | test | CC1=NCCc2c1[nH]c1cc(O)ccc21 | [M+H]+ | null | null | 201.10224 | 20 | null | null | 5,488 | 6,110 | 0.021975 | OC1(N=Nc2ccccc2)C=CC=CC1 | 0.130776 | [
"OC1(N=Nc2ccccc2)C=CC=CC1",
"C1=NCC(Cc2cc3ccccc3o2)N1",
"O=Cc1ccn(CCc2ccccn2)c1",
"O=CNC1Cc2[nH]c3ccccc3c2C1",
"O=NC1CCc2[nH]c3ccccc3c2C1",
"N=NC1=C(Cc2ccccc2)C=CCO1",
"C1=NC(c2cc3ccccc3o2)NCC1",
"OC1C=CC(=NNc2ccccc2)C=C1",
"O=C=Nc1ccc2c(c1)CN(C1CC1)C2",
"NC1=NCC(c2cc3ccccc3o2)C1",
"Cc1ccc(C=NNc... | [
0.13077640533447266,
0.12330866605043411,
0.12189525365829468,
0.12178294360637665,
0.12175271660089493,
0.12099942564964294,
0.12045639753341675,
0.11988665908575058,
0.11958245187997818,
0.11906427890062332,
0.11868073791265488,
0.11746542900800705,
0.11734370142221451,
0.115702398121356... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,440 | test | CC1=NCCc2c1[nH]c1cc(O)ccc21 | [M+H]+ | null | null | 201.10224 | 60 | null | null | 1,240 | 6,110 | 0.09314 | COc1ccc2c(c1)CCn1cncc1-2 | 0.158767 | [
"COc1ccc2c(c1)CCn1cncc1-2",
"Cc1ccc2ccc(=O)n3c2c1C(N)C3",
"COc1ccc2c(c1)-c1nn(C)cc1C2",
"Cc1cccc2c1cc1n2C(=O)CNC1",
"c1ccc2c3n(nc2c1)CCOC31CC1",
"Cc1ccc2c(c1)cc1n2C(=O)CNC1",
"CN1C=CC2Nc3ccc(O)cc3C2=C1",
"Cc1ccc2c(c1)CC1CC(=O)NC1=N2",
"Cc1nc2n(c1C)C(O)c1ccccc1-2",
"Cc1ccc2c(c1)cc1n2CCNC1=O",
"Cc... | [
0.158767431974411,
0.1585533618927002,
0.15829303860664368,
0.1554383486509323,
0.15510770678520203,
0.15440551936626434,
0.15407872200012207,
0.15219542384147644,
0.14974626898765564,
0.1470433473587036,
0.14695021510124207,
0.1469198763370514,
0.1464850902557373,
0.14635533094406128,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,441 | test | COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1 | [M-H]- | null | null | 307.05065 | 20 | null | null | 378 | 1,363 | 0.063813 | CN1C(=N)C(C(=O)N(C1=O)C)C(=S)NC(=O)C2=CC=CO2 | 0.140173 | [
"CN1C(=N)C(C(=O)N(C1=O)C)C(=S)NC(=O)C2=CC=CO2",
"C1=CC=C2C(=C1)N=C(S2)NC(=O)NCC(=O)NCC(=O)O",
"C1=CC2=C(C=C1NC(=O)NCC(=O)NCC(=O)O)SC=N2",
"C1=CC(=NC=C1C(=O)O)S(=O)(=O)N(CCC#N)CCC#N",
"CN1C(=C(C(=O)NC1=O)C(=O)CSC2=CC=CC=[N+]2[O-])N",
"COC1=CC=CC=C1N=C(N)SC2C(=O)NC(=O)NC2=O",
"C1=CC2=C(C=C1C(=O)NCC(=O)NCC... | [
0.1401728093624115,
0.13382673263549805,
0.1321970522403717,
0.12446196377277374,
0.11817453801631927,
0.117132768034935,
0.11699163913726807,
0.11589017510414124,
0.11469440162181854,
0.11405012756586075,
0.11342158913612366,
0.11284807324409485,
0.11249452829360962,
0.11210931837558746,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,442 | test | COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1 | [M-H]- | null | null | 307.05065 | 20 | null | null | 356 | 1,363 | 0.063603 | CN1C(=N)C(C(=O)N(C1=O)C)C(=S)NC(=O)C2=CC=CO2 | 0.139035 | [
"CN1C(=N)C(C(=O)N(C1=O)C)C(=S)NC(=O)C2=CC=CO2",
"C1=CC=C2C(=C1)N=C(S2)NC(=O)NCC(=O)NCC(=O)O",
"C1=CC2=C(C=C1NC(=O)NCC(=O)NCC(=O)O)SC=N2",
"C1=CC(=NC=C1C(=O)O)S(=O)(=O)N(CCC#N)CCC#N",
"CN1C(=C(C(=O)NC1=O)C(=O)CSC2=CC=CC=[N+]2[O-])N",
"C1=CC2=C(C=C1C(=O)NCC(=O)NCC(=O)O)SC(=N2)N",
"COC1=CC=CC=C1N=C(N)SC2C(... | [
0.13903537392616272,
0.13270984590053558,
0.13043925166130066,
0.12408000230789185,
0.11694715917110443,
0.115449920296669,
0.1154329925775528,
0.11503133177757263,
0.11308696866035461,
0.11245609074831009,
0.11189496517181396,
0.111459881067276,
0.11136668175458908,
0.11057000607252121,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,443 | test | COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1 | [M-H]- | null | null | 307.05065 | 60 | null | null | 299 | 1,363 | 0.054969 | CN1C(=N)C(C(=O)N(C1=O)C)C(=S)NC(=O)C2=CC=CO2 | 0.128543 | [
"CN1C(=N)C(C(=O)N(C1=O)C)C(=S)NC(=O)C2=CC=CO2",
"C1=CC(=NC=C1C(=O)O)S(=O)(=O)N(CCC#N)CCC#N",
"C1=CC2=C(C=C1NC(=O)NCC(=O)NCC(=O)O)SC=N2",
"C1=CC=C2C(=C1)N=C(S2)NC(=O)NCC(=O)NCC(=O)O",
"C1=CC(=CC=C1[N+](=O)[O-])S(=O)(=O)N(CCC#N)CCC#N",
"COC(=O)C1=CC(=C(C=C1)S(=O)(=O)N(CC#N)CC#N)N",
"CN1C(=C(C(=O)NC1=O)C(=... | [
0.12854336202144623,
0.12262869626283646,
0.12047770619392395,
0.11903586983680725,
0.11188468337059021,
0.10922695696353912,
0.10739131271839142,
0.10682816803455353,
0.10682251304388046,
0.10498832166194916,
0.10421162098646164,
0.10273361206054688,
0.10259558260440826,
0.102572321891784... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,444 | test | COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1 | [M-H]- | null | null | 307.05065 | 30 | null | null | 174 | 1,363 | 0.077647 | C1=CC=C2C(=C1)N=C(S2)NC(=O)NCC(=O)NCC(=O)O | 0.1339 | [
"C1=CC=C2C(=C1)N=C(S2)NC(=O)NCC(=O)NCC(=O)O",
"CN1C(=N)C(C(=O)N(C1=O)C)C(=S)NC(=O)C2=CC=CO2",
"C1=CC(=NC=C1C(=O)O)S(=O)(=O)N(CCC#N)CCC#N",
"C1=CC2=C(C=C1NC(=O)NCC(=O)NCC(=O)O)SC=N2",
"CC1=C(SC(=N1)NC(=O)CN2C(=O)C=CC(=O)N2)C(=O)C",
"C1=CC2=C(C=C1C(=O)NCC(=O)NCC(=O)O)SC(=N2)N",
"COC(=O)C1=CC(=C(C=C1)S(=O)... | [
0.13389980792999268,
0.13114438951015472,
0.12946245074272156,
0.1274552345275879,
0.1184120923280716,
0.1163916289806366,
0.11464346200227737,
0.11441902816295624,
0.11360064893960953,
0.11323907226324081,
0.11183253675699234,
0.11147575080394745,
0.11036090552806854,
0.10724039375782013,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,445 | test | COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1 | [M-H]- | null | null | 307.05065 | 20 | null | null | 300 | 1,363 | 0.064279 | CN1C(=N)C(C(=O)N(C1=O)C)C(=S)NC(=O)C2=CC=CO2 | 0.137698 | [
"CN1C(=N)C(C(=O)N(C1=O)C)C(=S)NC(=O)C2=CC=CO2",
"C1=CC=C2C(=C1)N=C(S2)NC(=O)NCC(=O)NCC(=O)O",
"C1=CC2=C(C=C1NC(=O)NCC(=O)NCC(=O)O)SC=N2",
"C1=CC(=NC=C1C(=O)O)S(=O)(=O)N(CCC#N)CCC#N",
"CC1=C(SC(=N1)NC(=O)CN2C(=O)C=CC(=O)N2)C(=O)C",
"CN1C(=C(C(=O)NC1=O)C(=O)CSC2=CC=CC=[N+]2[O-])N",
"COC1=CC=CC=C1N=C(N)SC2... | [
0.13769793510437012,
0.12813135981559753,
0.12169209122657776,
0.11366032063961029,
0.11292099207639694,
0.11218348145484924,
0.11205881834030151,
0.1102588027715683,
0.10850952565670013,
0.10772529989480972,
0.10756865888834,
0.10645624995231628,
0.10498884320259094,
0.10466812551021576,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
505,446 | test | COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1 | [M-H]- | null | null | 307.05065 | 60 | null | null | 302 | 1,363 | 0.054719 | CN1C(=N)C(C(=O)N(C1=O)C)C(=S)NC(=O)C2=CC=CO2 | 0.128602 | [
"CN1C(=N)C(C(=O)N(C1=O)C)C(=S)NC(=O)C2=CC=CO2",
"C1=CC(=NC=C1C(=O)O)S(=O)(=O)N(CCC#N)CCC#N",
"C1=CC2=C(C=C1NC(=O)NCC(=O)NCC(=O)O)SC=N2",
"C1=CC=C2C(=C1)N=C(S2)NC(=O)NCC(=O)NCC(=O)O",
"C1=CC(=CC=C1[N+](=O)[O-])S(=O)(=O)N(CCC#N)CCC#N",
"COC(=O)C1=CC(=C(C=C1)S(=O)(=O)N(CC#N)CC#N)N",
"CN1C(=C(C(=O)NC1=O)C(=... | [
0.12860174477100372,
0.12218374013900757,
0.12041318416595459,
0.11879941076040268,
0.1115514412522316,
0.10884459316730499,
0.10730013251304626,
0.10654734075069427,
0.10642452538013458,
0.10516083240509033,
0.10400508344173431,
0.10277397930622101,
0.10275080800056458,
0.1024141833186149... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
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