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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
507,147 | test | CC(=O)N(Cc1c(Br)ccc(F)c1)c1cn(C)nc1 | [M+H]+ | null | null | 326.02988 | 20 | null | null | 3 | 1,218 | 0.070904 | CCN1C(=C(C(=N1)C)Br)CC(=O)C2=C(C=NC=C2)F | 0.073642 | [
"CCN1C(=C(C(=N1)C)Br)CC(=O)C2=C(C=NC=C2)F",
"CN1C(=O)C(=C(C=N1)NCCC2=CC=C(C=C2)F)Br",
"CC(=O)N(Cc1c(Br)ccc(F)c1)c1cn(C)nc1",
"CCN1C(=C(C(=N1)C)Br)CC(=O)C2=C(C=CC=N2)F",
"CCN1C(=O)C(=C(C=N1)NCC2=CC=C(C=C2)F)Br",
"CCCCN1C=C(C(=N1)C2=C(C=C(C=N2)Br)F)C=O",
"CC(C)CN1C=C(C(=N1)C2=C(C=C(C=N2)Br)F)C=O",
"C1CC... | [
0.0736420527100563,
0.07195042818784714,
0.0709037333726883,
0.0706765204668045,
0.0691608339548111,
0.06901895254850388,
0.06857359409332275,
0.06495681405067444,
0.06424139440059662,
0.06355345249176025,
0.06329847127199173,
0.062414661049842834,
0.06203719601035118,
0.061754196882247925... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,148 | test | CC(=O)N(Cc1c(Br)ccc(F)c1)c1cn(C)nc1 | [M+H]+ | null | null | 326.02988 | 60 | null | null | 5 | 1,218 | 0.072501 | CCN1C(=C(C(=N1)C)Br)CC(=O)C2=C(C=NC=C2)F | 0.080401 | [
"CCN1C(=C(C(=N1)C)Br)CC(=O)C2=C(C=NC=C2)F",
"CN1C(=O)C(=C(C=N1)NCCC2=CC=C(C=C2)F)Br",
"CCN1C(=O)C(=C(C=N1)NCC2=CC=C(C=C2)F)Br",
"C1CC1N(CCC#N)C(=O)C2=CC(=C(C=C2Br)F)N",
"CC(=O)N(Cc1c(Br)ccc(F)c1)c1cn(C)nc1",
"CCN1C(=C(C(=N1)C)Br)CC(=O)C2=C(C=CC=N2)F",
"CCN1C=C(C(=N1)CNC(=O)C2=CC=C(C=C2)F)Br",
"CN1C(=O... | [
0.08040066063404083,
0.07953786849975586,
0.07639411091804504,
0.07635185122489929,
0.07250091433525085,
0.07195506989955902,
0.06864090263843536,
0.06768620014190674,
0.06669105589389801,
0.066413514316082,
0.06638149917125702,
0.06522232294082642,
0.06379002332687378,
0.06176714971661568... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,149 | test | CC(=O)N(Cc1c(Br)ccc(F)c1)c1cn(C)nc1 | [M+H]+ | null | null | 326.02988 | 30 | null | null | 4 | 1,218 | 0.070098 | CN1C(=O)C(=C(C=N1)NCCC2=CC=C(C=C2)F)Br | 0.074288 | [
"CN1C(=O)C(=C(C=N1)NCCC2=CC=C(C=C2)F)Br",
"CCN1C(=C(C(=N1)C)Br)CC(=O)C2=C(C=NC=C2)F",
"CCN1C(=O)C(=C(C=N1)NCC2=CC=C(C=C2)F)Br",
"CC(=O)N(Cc1c(Br)ccc(F)c1)c1cn(C)nc1",
"CCN1C(=C(C(=N1)C)Br)CC(=O)C2=C(C=CC=N2)F",
"CCCCN1C=C(C(=N1)C2=C(C=C(C=N2)Br)F)C=O",
"CC(C)CN1C=C(C(=N1)C2=C(C=C(C=N2)Br)F)C=O",
"C1CC... | [
0.07428750395774841,
0.07298419624567032,
0.07119621336460114,
0.07009809464216232,
0.06910166144371033,
0.0684288889169693,
0.0668167695403099,
0.06398472189903259,
0.06268366426229477,
0.06251329183578491,
0.06150326505303383,
0.060841601341962814,
0.059737592935562134,
0.059284374117851... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,150 | test | CC(=O)N(Cc1c(Br)ccc(F)c1)c1cn(C)nc1 | [M+H]+ | null | null | 326.02988 | 20 | null | null | 2 | 1,218 | 0.060032 | CNC(=O)C1=C(C2=C(N1CC3CC3)C=C(C=N2)F)Br | 0.062797 | [
"CNC(=O)C1=C(C2=C(N1CC3CC3)C=C(C=N2)F)Br",
"CC(=O)N(Cc1c(Br)ccc(F)c1)c1cn(C)nc1",
"C1CNCC1NC(=O)C2=CC3=C(N2)C=C(C=C3F)Br",
"CCN1C(=C(C(=N1)C)Br)CC(=O)C2=C(C=CC=N2)F",
"CCCCN1C=C(C(=N1)C2=C(C=C(C=N2)Br)F)C=O",
"CN1C(=O)C(=C(C=N1)NCCC2=CC=C(C=C2)F)Br",
"CCN1C(=C(C(=N1)C)Br)CC(=O)C2=C(C=NC=C2)F",
"CC1(C(... | [
0.06279674172401428,
0.06003178283572197,
0.059882089495658875,
0.05711764842271805,
0.05560903996229172,
0.05541718006134033,
0.054810430854558945,
0.0546550415456295,
0.05429039150476456,
0.05321050435304642,
0.052691783756017685,
0.05224248394370079,
0.05069379508495331,
0.0490891784429... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,151 | test | CC(=O)N(Cc1cc(F)ccc1Br)c1cnn(C)c1 | [M+H]+ | null | null | 326.02988 | 20 | null | null | 17 | 1,218 | 0.059622 | CCN1C(=C(C(=N1)C)Br)CC(=O)C2=C(C=NC=C2)F | 0.081044 | [
"CCN1C(=C(C(=N1)C)Br)CC(=O)C2=C(C=NC=C2)F",
"CN1C(=O)C(=C(C=N1)NCCC2=CC=C(C=C2)F)Br",
"CCN1C(=O)C(=C(C=N1)NCC2=CC=C(C=C2)F)Br",
"CCN1C(=C(C(=N1)C)Br)CC(=O)C2=C(C=CC=N2)F",
"C1CC1N(CCC#N)C(=O)C2=CC(=C(C=C2Br)F)N",
"CCN1C=C(C(=N1)CNC(=O)C2=CC=C(C=C2)F)Br",
"CN1C(=O)C(=C(C=N1)NCCC2=CC=CC=C2F)Br",
"CCN1C(... | [
0.08104368299245834,
0.07752440124750137,
0.07546564191579819,
0.07373932003974915,
0.07221252471208572,
0.06728348135948181,
0.06670805811882019,
0.06624357402324677,
0.06553962826728821,
0.06515636295080185,
0.06457321345806122,
0.0631997361779213,
0.061714429408311844,
0.059907149523496... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,152 | test | CC(=O)N(Cc1cc(F)ccc1Br)c1cnn(C)c1 | [M+H]+ | null | null | 326.02988 | 20 | null | null | 8 | 1,218 | 0.059015 | CN1C(=O)C(=C(C=N1)NCCC2=CC=C(C=C2)F)Br | 0.067266 | [
"CN1C(=O)C(=C(C=N1)NCCC2=CC=C(C=C2)F)Br",
"CCN1C(=C(C(=N1)C)Br)CC(=O)C2=C(C=NC=C2)F",
"CCN1C(=O)C(=C(C=N1)NCC2=CC=C(C=C2)F)Br",
"CCN1C(=C(C(=N1)C)Br)CC(=O)C2=C(C=CC=N2)F",
"CCCCN1C=C(C(=N1)C2=C(C=C(C=N2)Br)F)C=O",
"CC(C)CN1C=C(C(=N1)C2=C(C=C(C=N2)Br)F)C=O",
"CC1(C(=N)NC(=O)N1CC=C)C2=C(C=CC(=C2)Br)F",
... | [
0.06726618111133575,
0.06720533967018127,
0.06537768244743347,
0.06532970070838928,
0.062185339629650116,
0.060613274574279785,
0.06032763049006462,
0.059015046805143356,
0.058308787643909454,
0.05724652111530304,
0.05712949112057686,
0.057055748999118805,
0.0569181889295578,
0.05617542564... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,153 | test | CC(=O)N(Cc1cc(F)ccc1Br)c1cnn(C)c1 | [M+H]+ | null | null | 326.02988 | 60 | null | null | 7 | 1,218 | 0.065477 | CN1C(=O)C(=C(C=N1)NCCC2=CC=C(C=C2)F)Br | 0.07752 | [
"CN1C(=O)C(=C(C=N1)NCCC2=CC=C(C=C2)F)Br",
"CCN1C(=C(C(=N1)C)Br)CC(=O)C2=C(C=NC=C2)F",
"CCN1C(=O)C(=C(C=N1)NCC2=CC=C(C=C2)F)Br",
"C1CC1N(CCC#N)C(=O)C2=CC(=C(C=C2Br)F)N",
"CCN1C(=C(C(=N1)C)Br)CC(=O)C2=C(C=CC=N2)F",
"CCN1C=C(C(=N1)CNC(=O)C2=CC=C(C=C2)F)Br",
"CC(=O)N(Cc1cc(F)ccc1Br)c1cnn(C)c1",
"CN1C(=O)C... | [
0.07751967012882233,
0.07728555798530579,
0.0745636448264122,
0.0728260725736618,
0.06949818134307861,
0.06628389656543732,
0.06547726690769196,
0.06545647233724594,
0.06465378403663635,
0.06424807757139206,
0.06358622759580612,
0.06331624835729599,
0.0604892298579216,
0.059211309999227524... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,154 | test | CC(=O)N(Cc1cc(F)ccc1Br)c1cnn(C)c1 | [M+H]+ | null | null | 326.02988 | 30 | null | null | 10 | 1,218 | 0.058614 | CN1C(=O)C(=C(C=N1)NCCC2=CC=C(C=C2)F)Br | 0.07017 | [
"CN1C(=O)C(=C(C=N1)NCCC2=CC=C(C=C2)F)Br",
"CCN1C(=C(C(=N1)C)Br)CC(=O)C2=C(C=NC=C2)F",
"CCN1C(=O)C(=C(C=N1)NCC2=CC=C(C=C2)F)Br",
"CCN1C(=C(C(=N1)C)Br)CC(=O)C2=C(C=CC=N2)F",
"CCCCN1C=C(C(=N1)C2=C(C=C(C=N2)Br)F)C=O",
"CC(C)CN1C=C(C(=N1)C2=C(C=C(C=N2)Br)F)C=O",
"CCC(C)N1C=C(C(=N1)C2=C(C=C(C=N2)Br)F)C=O",
... | [
0.07017023116350174,
0.06917785853147507,
0.06735013425350189,
0.06645616143941879,
0.06567969918251038,
0.06400631368160248,
0.06036835536360741,
0.05939198285341263,
0.05869537591934204,
0.05861400440335274,
0.057482484728097916,
0.05744246393442154,
0.057415932416915894,
0.0569586567580... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,155 | test | CC(=O)N(Cc1cc(F)ccc1Br)c1cnn(C)c1 | [M+H]+ | null | null | 326.02988 | 20 | null | null | 12 | 1,218 | 0.048925 | CNC(=O)C1=C(C2=C(N1CC3CC3)C=C(C=N2)F)Br | 0.064041 | [
"CNC(=O)C1=C(C2=C(N1CC3CC3)C=C(C=N2)F)Br",
"C1CNCC1NC(=O)C2=CC3=C(N2)C=C(C=C3F)Br",
"CCN1C(=C(C(=N1)C)Br)CC(=O)C2=C(C=CC=N2)F",
"CC1(C(=N)NC(=O)N1CC=C)C2=C(C=CC(=C2)Br)F",
"C1CN(CCN1)C(=O)C2=CC3=C(N2)C=C(C=C3F)Br",
"CCCCN1C=C(C(=N1)C2=C(C=C(C=N2)Br)F)C=O",
"CN1C(=O)C(=C(C=N1)NCCC2=CC=C(C=C2)F)Br",
"CC... | [
0.06404145061969757,
0.06056048348546028,
0.054671380668878555,
0.05363515391945839,
0.053583208471536636,
0.05317410081624985,
0.052041325718164444,
0.0513744130730629,
0.05130842328071594,
0.05126328021287918,
0.0504884235560894,
0.048925258219242096,
0.04860863834619522,
0.0484913252294... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,156 | test | SC(=NCCc1ccccn1)Nc1ncc(Br)cc1 | [M+H]+ | null | null | 337.01171 | 20 | null | null | 1 | 471 | 0.118616 | SC(=NCCc1ccccn1)Nc1ncc(Br)cc1 | 0.118616 | [
"SC(=NCCc1ccccn1)Nc1ncc(Br)cc1",
"C=CCNC(=S)NN=CC1=CNC2=C1C=C(C=C2)Br",
"CC1=C(N=NC(=C1C#N)N(C)CC2=CSC(=C2)Br)C",
"CC1=NC(=CC(=N1)N(C)CCC2=CC(=CS2)Br)C#N",
"CC1=NC(=CC(=N1)N(C)CCC2=CC=C(S2)Br)C#N",
"CC1=C(N=NC(=C1C#N)N(C)CC2=CC=C(S2)Br)C",
"CC1=C(N=NC(=C1C#N)N(C)CC2=CC(=CS2)Br)C",
"CC1=CC(=NC(=N1)NCC2... | [
0.11861591786146164,
0.07892916351556778,
0.07844128459692001,
0.07741846144199371,
0.07699429988861084,
0.07685188204050064,
0.07677503675222397,
0.07376586645841599,
0.07136401534080505,
0.06690848618745804,
0.06672462821006775,
0.06617768108844757,
0.06596867740154266,
0.065866753458976... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,157 | test | SC(=NCCc1ccccn1)Nc1ncc(Br)cc1 | [M+H]+ | null | null | 337.01171 | 20 | null | null | 1 | 471 | 0.128524 | SC(=NCCc1ccccn1)Nc1ncc(Br)cc1 | 0.128524 | [
"SC(=NCCc1ccccn1)Nc1ncc(Br)cc1",
"CC1=C(N=NC(=C1C#N)N(C)CC2=CC=C(S2)Br)C",
"CC1=C(N=NC(=C1C#N)N(C)CC2=CSC(=C2)Br)C",
"CC1=C(N=NC(=C1C#N)N(C)CC2=CC(=CS2)Br)C",
"CC1=NC(=CC(=N1)N(C)CCC2=CC=C(S2)Br)C#N",
"CC1=NC(=CC(=N1)N(C)CCC2=CC(=CS2)Br)C#N",
"CC1=CC(=NC(=N1)NCC2=CC=C(C=C2)Br)C(=S)N",
"C=CCNC(=S)NN=CC... | [
0.12852388620376587,
0.06814086437225342,
0.06804878264665604,
0.0674893781542778,
0.06701977550983429,
0.06657259911298752,
0.0662626177072525,
0.06549444794654846,
0.062039826065301895,
0.06065324693918228,
0.05943024158477783,
0.05916042625904083,
0.057503752410411835,
0.057076472789049... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,158 | test | SC(=NCCc1ccccn1)Nc1ncc(Br)cc1 | [M+H]+ | null | null | 337.01171 | 60 | null | null | 1 | 471 | 0.126985 | SC(=NCCc1ccccn1)Nc1ncc(Br)cc1 | 0.126985 | [
"SC(=NCCc1ccccn1)Nc1ncc(Br)cc1",
"CC1=C(N=NC(=C1C#N)N(C)CC2=CC=C(S2)Br)C",
"C1=CC=C2C(=C1)C=CC(=C2Br)CSC(=N)N=C(N)N",
"C=CCNC(=S)NN=CC1=CNC2=C1C=C(C=C2)Br",
"CC1=CC(=NC(=N1)NCC2=CC=C(C=C2)Br)C(=S)N",
"CC1=C(N=NC(=C1C#N)N(C)CC2=CC(=CS2)Br)C",
"CC1=C(N=NC(=C1C#N)N(C)CC2=CSC(=C2)Br)C",
"CC1=C(N=NC(=C1C(=... | [
0.12698517739772797,
0.06062024459242821,
0.057113081216812134,
0.054835520684719086,
0.051894184201955795,
0.05150925740599632,
0.0499054491519928,
0.0497925691306591,
0.049552612006664276,
0.047967638820409775,
0.04769434407353401,
0.04720393195748329,
0.046835266053676605,
0.04425798729... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,159 | test | SC(=NCCc1ccccn1)Nc1ncc(Br)cc1 | [M+H]+ | null | null | 337.01171 | 15 | null | null | 1 | 471 | 0.130754 | SC(=NCCc1ccccn1)Nc1ncc(Br)cc1 | 0.130754 | [
"SC(=NCCc1ccccn1)Nc1ncc(Br)cc1",
"CC1=NC(=CC(=N1)N(C)CCC2=CC(=CS2)Br)C#N",
"CC1=NC(=CC(=N1)N(C)CCC2=CC=C(S2)Br)C#N",
"CC1=C(N=NC(=C1C#N)N(C)CC2=CSC(=C2)Br)C",
"CC(=NNC(=S)NC1=CC(=CC=C1)Br)C2=CC=CN2",
"CC1=C(N=NC(=C1C#N)N(C)CC2=CC(=CS2)Br)C",
"CC1=CC(=NC(=N1)NCC2=CC=C(C=C2)Br)C(=S)N",
"CC1=CC(=NC(=N1)N... | [
0.1307540088891983,
0.09778942167758942,
0.09060567617416382,
0.09011070430278778,
0.08772645890712738,
0.0868818387389183,
0.0845242291688919,
0.08163351565599442,
0.0807451456785202,
0.07992149144411087,
0.07920879870653152,
0.07823222875595093,
0.07586204260587692,
0.07413621991872787,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,160 | test | SC(=NCCc1ccccn1)Nc1ncc(Br)cc1 | [M+H]+ | null | null | 337.01171 | 20 | null | null | 1 | 471 | 0.138743 | SC(=NCCc1ccccn1)Nc1ncc(Br)cc1 | 0.138743 | [
"SC(=NCCc1ccccn1)Nc1ncc(Br)cc1",
"CC1=NC(=CC(=N1)N(C)CCC2=CC(=CS2)Br)C#N",
"CC1=C(N=NC(=C1C#N)N(C)CC2=CSC(=C2)Br)C",
"CC1=NC(=CC(=N1)N(C)CCC2=CC=C(S2)Br)C#N",
"CC1=C(N=NC(=C1C#N)N(C)CC2=CC(=CS2)Br)C",
"CC1=CC(=NC(=N1)NCC2=CC=C(C=C2)Br)C(=S)N",
"CC1=C(N=NC(=C1C#N)N(C)CC2=CC=C(S2)Br)C",
"CC1=CC(=NC(=N1)... | [
0.1387430876493454,
0.07803094387054443,
0.07788050919771194,
0.07694227993488312,
0.07667025178670883,
0.07591062784194946,
0.07506481558084488,
0.07145604491233826,
0.07127311825752258,
0.06935971230268478,
0.0690348818898201,
0.06812495738267899,
0.06648392975330353,
0.06635332852602005... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,161 | test | Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1 | [M-H]- | null | null | 312.03121 | 20 | null | null | 13 | 1,068 | 0.089613 | C1=CC(=C(C=C1Cl)NC=C(C#N)C(=O)NCCCCl)O | 0.114549 | [
"C1=CC(=C(C=C1Cl)NC=C(C#N)C(=O)NCCCCl)O",
"C1=CC(=C(C=C1NC(=O)C(=CNCCCO)C#N)Cl)Cl",
"COC1=C(C=C(C=C1)NC=C(C#N)C(=O)NCCCl)Cl",
"C1=CC(=C(C=C1Cl)NC(=O)C(=CNCCCO)C#N)Cl",
"C1=CC(=C(C(=C1)Cl)Cl)NC(=O)C(=CNCCCO)C#N",
"CN(CCC#N)C(=O)CNC(=O)C1=CC(=C(C=C1)Cl)Cl",
"COC1=C(C=C(C=C1)Cl)NC=C(C#N)C(=O)NCCCl",
"C1=... | [
0.11454886943101883,
0.10912565886974335,
0.10525037348270416,
0.10314318537712097,
0.09896007925271988,
0.09643985331058502,
0.0948922410607338,
0.09413411468267441,
0.09404044598340988,
0.09400573372840881,
0.09330563992261887,
0.09191137552261353,
0.08961304277181625,
0.0890989527106285... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,162 | test | Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1 | [M-H]- | null | null | 312.03121 | 20 | null | null | 13 | 1,068 | 0.087085 | C1=CC(=C(C=C1Cl)NC=C(C#N)C(=O)NCCCCl)O | 0.110159 | [
"C1=CC(=C(C=C1Cl)NC=C(C#N)C(=O)NCCCCl)O",
"C1=CC(=C(C=C1NC(=O)C(=CNCCCO)C#N)Cl)Cl",
"COC1=C(C=C(C=C1)NC=C(C#N)C(=O)NCCCl)Cl",
"C1=CC(=C(C=C1Cl)NC(=O)C(=CNCCCO)C#N)Cl",
"C1=CC(=C(C(=C1)Cl)Cl)NC(=O)C(=CNCCCO)C#N",
"CN(CCC#N)C(=O)CNC(=O)C1=CC(=C(C=C1)Cl)Cl",
"C1=CC(=C(C=C1C(=O)NCCCNC(=O)CC#N)Cl)Cl",
"COC... | [
0.11015894263982773,
0.10410773009061813,
0.10109931230545044,
0.09807413816452026,
0.09421870112419128,
0.0936790257692337,
0.0909140408039093,
0.09074319154024124,
0.09043125063180923,
0.09016874432563782,
0.08916278928518295,
0.08815206587314606,
0.08708487451076508,
0.08529388904571533... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,163 | test | Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1 | [M-H]- | null | null | 312.03121 | 60 | null | null | 13 | 1,068 | 0.087333 | C1=CC(=C(C=C1Cl)NC=C(C#N)C(=O)NCCCCl)O | 0.112722 | [
"C1=CC(=C(C=C1Cl)NC=C(C#N)C(=O)NCCCCl)O",
"C1=CC(=C(C=C1NC(=O)C(=CNCCCO)C#N)Cl)Cl",
"COC1=C(C=C(C=C1)NC=C(C#N)C(=O)NCCCl)Cl",
"C1=CC(=C(C=C1Cl)NC(=O)C(=CNCCCO)C#N)Cl",
"C1=CC(=C(C(=C1)Cl)Cl)NC(=O)C(=CNCCCO)C#N",
"CN(CCC#N)C(=O)CNC(=O)C1=CC(=C(C=C1)Cl)Cl",
"COC1=C(C=C(C=C1)Cl)NC=C(C#N)C(=O)NCCCl",
"COC... | [
0.11272159218788147,
0.10677796602249146,
0.10288548469543457,
0.10102152824401855,
0.09709745645523071,
0.09482129663228989,
0.0925336480140686,
0.0921451523900032,
0.09209402650594711,
0.09207204729318619,
0.09166286885738373,
0.08807502686977386,
0.08733280748128891,
0.08725257217884064... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,164 | test | Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1 | [M-H]- | null | null | 312.03121 | 30 | null | null | 12 | 1,068 | 0.0859 | C1=CC(=C(C=C1Cl)NC=C(C#N)C(=O)NCCCCl)O | 0.108919 | [
"C1=CC(=C(C=C1Cl)NC=C(C#N)C(=O)NCCCCl)O",
"C1=CC(=C(C=C1NC(=O)C(=CNCCCO)C#N)Cl)Cl",
"COC1=C(C=C(C=C1)NC=C(C#N)C(=O)NCCCl)Cl",
"C1=CC(=C(C=C1Cl)NC(=O)C(=CNCCCO)C#N)Cl",
"C1=CC(=C(C(=C1)Cl)Cl)NC(=O)C(=CNCCCO)C#N",
"CN(CCC#N)C(=O)CNC(=O)C1=CC(=C(C=C1)Cl)Cl",
"C1=CC(=C(C=C1C(=O)NCCCNC(=O)CC#N)Cl)Cl",
"COC... | [
0.10891874134540558,
0.10294030606746674,
0.09920899569988251,
0.09711487591266632,
0.09344210475683212,
0.09196266531944275,
0.08903230726718903,
0.08888008445501328,
0.0887695848941803,
0.088703952729702,
0.08821593225002289,
0.08590038120746613,
0.08524981141090393,
0.08370916545391083,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,165 | test | Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1 | [M-H]- | null | null | 312.03121 | 20 | null | null | 11 | 1,068 | 0.085617 | C1=CC(=C(C=C1Cl)NC=C(C#N)C(=O)NCCCCl)O | 0.105842 | [
"C1=CC(=C(C=C1Cl)NC=C(C#N)C(=O)NCCCCl)O",
"C1=CC(=C(C=C1NC(=O)C(=CNCCCO)C#N)Cl)Cl",
"COC1=C(C=C(C=C1)NC=C(C#N)C(=O)NCCCl)Cl",
"C1=CC(=C(C=C1Cl)NC(=O)C(=CNCCCO)C#N)Cl",
"C1=CC(=C(C(=C1)Cl)Cl)NC(=O)C(=CNCCCO)C#N",
"CN(CCC#N)C(=O)CNC(=O)C1=CC(=C(C=C1)Cl)Cl",
"C1=CC(=C(C=C1C(=O)NCCCNC(=O)CC#N)Cl)Cl",
"C1=... | [
0.1058417558670044,
0.09961506724357605,
0.09651614725589752,
0.09370804578065872,
0.09019330143928528,
0.08975545316934586,
0.08681094646453857,
0.08651702105998993,
0.08610858023166656,
0.0857781171798706,
0.08561734110116959,
0.08488614857196808,
0.08436916023492813,
0.08069080114364624... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,166 | test | Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1 | [M-H]- | null | null | 312.03121 | 30 | null | null | 12 | 1,068 | 0.086081 | C1=CC(=C(C=C1Cl)NC=C(C#N)C(=O)NCCCCl)O | 0.10903 | [
"C1=CC(=C(C=C1Cl)NC=C(C#N)C(=O)NCCCCl)O",
"C1=CC(=C(C=C1NC(=O)C(=CNCCCO)C#N)Cl)Cl",
"COC1=C(C=C(C=C1)NC=C(C#N)C(=O)NCCCl)Cl",
"C1=CC(=C(C=C1Cl)NC(=O)C(=CNCCCO)C#N)Cl",
"C1=CC(=C(C(=C1)Cl)Cl)NC(=O)C(=CNCCCO)C#N",
"CN(CCC#N)C(=O)CNC(=O)C1=CC(=C(C=C1)Cl)Cl",
"C1=CC(=C(C=C1C(=O)NCCCNC(=O)CC#N)Cl)Cl",
"COC... | [
0.10903020203113556,
0.10307460278272629,
0.09938929975032806,
0.09721893072128296,
0.0935291051864624,
0.09213005006313324,
0.08921851962804794,
0.08906495571136475,
0.08893319219350815,
0.08885452151298523,
0.08831551671028137,
0.08608083426952362,
0.08558592945337296,
0.0838327407836914... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,167 | test | Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1 | [M-H]- | null | null | 312.03121 | 60 | null | null | 14 | 1,068 | 0.087532 | C1=CC(=C(C=C1Cl)NC=C(C#N)C(=O)NCCCCl)O | 0.113043 | [
"C1=CC(=C(C=C1Cl)NC=C(C#N)C(=O)NCCCCl)O",
"C1=CC(=C(C=C1NC(=O)C(=CNCCCO)C#N)Cl)Cl",
"COC1=C(C=C(C=C1)NC=C(C#N)C(=O)NCCCl)Cl",
"C1=CC(=C(C=C1Cl)NC(=O)C(=CNCCCO)C#N)Cl",
"C1=CC(=C(C(=C1)Cl)Cl)NC(=O)C(=CNCCCO)C#N",
"CN(CCC#N)C(=O)CNC(=O)C1=CC(=C(C=C1)Cl)Cl",
"COC1=C(C=C(C=C1)Cl)NC=C(C#N)C(=O)NCCCl",
"COC... | [
0.11304274946451187,
0.1071150079369545,
0.10335110872983932,
0.10130006074905396,
0.09733697772026062,
0.09528066217899323,
0.09300843626260757,
0.09256534278392792,
0.09255407750606537,
0.09236052632331848,
0.09210940450429916,
0.08867046982049942,
0.087612584233284,
0.0875319093465805,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,168 | test | Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1 | [M-H]- | null | null | 312.03121 | 20 | null | null | 10 | 1,068 | 0.085686 | C1=CC(=C(C=C1Cl)NC=C(C#N)C(=O)NCCCCl)O | 0.105696 | [
"C1=CC(=C(C=C1Cl)NC=C(C#N)C(=O)NCCCCl)O",
"C1=CC(=C(C=C1NC(=O)C(=CNCCCO)C#N)Cl)Cl",
"COC1=C(C=C(C=C1)NC=C(C#N)C(=O)NCCCl)Cl",
"C1=CC(=C(C=C1Cl)NC(=O)C(=CNCCCO)C#N)Cl",
"C1=CC(=C(C(=C1)Cl)Cl)NC(=O)C(=CNCCCO)C#N",
"CN(CCC#N)C(=O)CNC(=O)C1=CC(=C(C=C1)Cl)Cl",
"C1=CC(=C(C=C1C(=O)NCCCNC(=O)CC#N)Cl)Cl",
"C1=... | [
0.10569559037685394,
0.0994778722524643,
0.09630870819091797,
0.09359262883663177,
0.09009420871734619,
0.08952607214450836,
0.08658768981695175,
0.08629854768514633,
0.0858946368098259,
0.08568568527698517,
0.0855695903301239,
0.08477655798196793,
0.08423537760972977,
0.0805114358663559,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,169 | test | Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1 | [M+Cl]- | null | null | 348.00788 | 20 | null | null | 7 | 1,068 | 0.086482 | C1=CC(=C(C=C1Cl)NC=C(C#N)C(=O)NCCCCl)O | 0.104984 | [
"C1=CC(=C(C=C1Cl)NC=C(C#N)C(=O)NCCCCl)O",
"C1=CC(=C(C=C1NC(=O)C(=CNCCCO)C#N)Cl)Cl",
"COC1=C(C=C(C=C1)NC=C(C#N)C(=O)NCCCl)Cl",
"C1=CC(=C(C=C1Cl)NC(=O)C(=CNCCCO)C#N)Cl",
"C1=CC(=C(C(=C1)Cl)Cl)NC(=O)C(=CNCCCO)C#N",
"CN(CCC#N)C(=O)CNC(=O)C1=CC(=C(C=C1)Cl)Cl",
"Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1",
"C1=CC(... | [
0.10498419404029846,
0.09841468185186386,
0.09585297852754593,
0.09258566796779633,
0.08912874013185501,
0.08885712176561356,
0.0864819884300232,
0.08609923720359802,
0.08565045148134232,
0.08527494221925735,
0.0852663666009903,
0.08457695692777634,
0.08387574553489685,
0.08107788115739822... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,170 | test | Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1 | [M+Cl]- | null | null | 348.00788 | 20 | null | null | 1 | 1,068 | 0.091921 | Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1 | 0.091921 | [
"Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1",
"C1=CC(=C(C=C1Cl)NC=C(C#N)C(=O)NCCCCl)O",
"C1=CC(=C(C=C1NC(=O)C(=CNCCCO)C#N)Cl)Cl",
"CN1C(=C(N=N1)C=O)CCCOC2=C(C=C(C=C2)Cl)Cl",
"COC1=C(C=C(C=C1)NC=C(C#N)C(=O)NCCCl)Cl",
"C1=CC(=C(C=C1Cl)NC(=O)C(=CNCCCO)C#N)Cl",
"C=CCOC(=O)NC1CNN=C1C2=CC(=C(C=C2)Cl)Cl",
"C1=CC(=C... | [
0.09192055463790894,
0.08985227346420288,
0.08411461114883423,
0.07996660470962524,
0.07980282604694366,
0.07850430905818939,
0.07760456949472427,
0.07629716396331787,
0.07616127282381058,
0.07482530176639557,
0.07362537831068039,
0.07181113958358765,
0.07151123136281967,
0.071103170514106... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,171 | test | Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1 | [M+Cl]- | null | null | 348.00788 | 60 | null | null | 12 | 1,068 | 0.086363 | C1=CC(=C(C=C1Cl)NC=C(C#N)C(=O)NCCCCl)O | 0.110037 | [
"C1=CC(=C(C=C1Cl)NC=C(C#N)C(=O)NCCCCl)O",
"C1=CC(=C(C=C1NC(=O)C(=CNCCCO)C#N)Cl)Cl",
"COC1=C(C=C(C=C1)NC=C(C#N)C(=O)NCCCl)Cl",
"C1=CC(=C(C=C1Cl)NC(=O)C(=CNCCCO)C#N)Cl",
"C1=CC(=C(C(=C1)Cl)Cl)NC(=O)C(=CNCCCO)C#N",
"CN(CCC#N)C(=O)CNC(=O)C1=CC(=C(C=C1)Cl)Cl",
"COC1=C(C=C(C=C1)Cl)NC=C(C#N)C(=O)NCCCl",
"C1=... | [
0.11003706604242325,
0.10402766615152359,
0.10012777894735336,
0.09828580915927887,
0.09458497166633606,
0.09262632578611374,
0.08979073911905289,
0.08975008130073547,
0.08961072564125061,
0.08948174118995667,
0.0893951952457428,
0.08636321127414703,
0.08578287810087204,
0.0846854895353317... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,172 | test | Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1 | [M+Cl]- | null | null | 348.00788 | 15 | null | null | 1 | 1,068 | 0.095377 | Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1 | 0.095377 | [
"Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1",
"CC(C)NC(=O)CC1=NC2=C(C=C(C=C2Cl)Cl)C(=O)N1",
"CC(C)(C)C(=O)CC1=NC(=NO1)C2=C(C=C(C=N2)Cl)Cl",
"CC(C)CC(=O)CC1=NC(=NO1)C2=C(C=C(C=N2)Cl)Cl",
"C=CCOC(=O)NC1CNN=C1C2=CC(=C(C=C2)Cl)Cl",
"CCC1(C(=O)N(C(=O)N1)N=CC2=C(C=C(C=C2)Cl)Cl)C",
"CCC1(C(=O)N(C(=O)N1)N=CC2=C(C=CC=C... | [
0.09537692368030548,
0.0728389099240303,
0.07125113159418106,
0.0688055157661438,
0.06877277791500092,
0.06799481064081192,
0.06790969520807266,
0.06695345044136047,
0.06597764790058136,
0.06517921388149261,
0.06462915986776352,
0.06458854675292969,
0.0635736733675003,
0.06266715377569199,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,173 | test | Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1 | [M+Cl]- | null | null | 348.00788 | 20 | null | null | 1 | 1,068 | 0.08883 | Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1 | 0.08883 | [
"Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1",
"CC(C)NC(=O)CC1=NC2=C(C=C(C=C2Cl)Cl)C(=O)N1",
"C1=CC=C2C(=C1)C=C(N2)C(=O)NCCNC(=O)C(Cl)Cl",
"CN1C(=C(N=N1)C=O)CCCOC2=C(C=C(C=C2)Cl)Cl",
"CC(C)(C)C(=O)CC1=NC(=NO1)C2=C(C=C(C=N2)Cl)Cl",
"CC1=C(C(=O)NN1)C(CC(=O)N)C2=C(C=C(C=C2)Cl)Cl",
"C=CCOC(=O)NC1CNN=C1C2=CC(=C(C=C2... | [
0.0888301208615303,
0.07322972267866135,
0.07090481370687485,
0.07049812376499176,
0.07011588662862778,
0.06950773298740387,
0.06943470984697342,
0.0686483383178711,
0.06794316321611404,
0.06788619607686996,
0.06769371032714844,
0.06734113395214081,
0.06682605296373367,
0.06355862319469452... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,174 | test | Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1 | [M+H]+ | null | null | 314.04576 | 20 | null | null | 110 | 1,068 | 0.05295 | C1C2=C(C(=CC(=C2)Cl)CN3C=C(N=N3)CCCl)OCO1 | 0.094012 | [
"C1C2=C(C(=CC(=C2)Cl)CN3C=C(N=N3)CCCl)OCO1",
"C1OC2=C(O1)C(=CC(=C2)CN3C=C(N=N3)CCCCl)Cl",
"C1COC2=C(O1)C=C(C=C2Cl)CN3C=C(N=N3)CCCl",
"CC(C(=CCl)CCl)N1C2=CC=CC=C2C(=N1)C(=O)NO",
"CCOCN1C(=C(N=C1C(=O)NC2=CC=CC=C2)Cl)Cl",
"C1COC2=C(C(=CC(=C2)CN3C=C(N=N3)CCl)Cl)OC1",
"C1CC(=O)N2C1CN(CC2)C(=O)C3=CC(=NC(=C3)C... | [
0.09401196241378784,
0.09017220139503479,
0.08323615789413452,
0.08300493657588959,
0.07757613062858582,
0.07646024972200394,
0.07486142963171005,
0.0744093582034111,
0.07367368787527084,
0.07319511473178864,
0.07103051245212555,
0.07033402472734451,
0.06804808974266052,
0.0670981556177139... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,175 | test | Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1 | [M+H]+ | null | null | 314.04576 | 20 | null | null | 3 | 1,068 | 0.074686 | C1C2=C(C(=CC(=C2)Cl)CN3C=C(N=N3)CCCl)OCO1 | 0.080208 | [
"C1C2=C(C(=CC(=C2)Cl)CN3C=C(N=N3)CCCl)OCO1",
"CCOCN1C(=C(N=C1C(=O)NC2=CC=CC=C2)Cl)Cl",
"Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1",
"C1OC2=C(O1)C(=CC(=C2)CN3C=C(N=N3)CCCCl)Cl",
"CC(C(=CCl)CCl)N1C2=CC=CC=C2C(=N1)C(=O)NO",
"C1COCCN(C=CN=C1)C(=O)C2=CC(=NC(=C2)Cl)Cl",
"C1CC(=O)N2C1CN(CC2)C(=O)C3=CC(=NC(=C3)Cl)Cl"... | [
0.08020754903554916,
0.0787731185555458,
0.07468553632497787,
0.07239850610494614,
0.06925620138645172,
0.06878246366977692,
0.06541340053081512,
0.06475424766540527,
0.06288399547338486,
0.06230432912707329,
0.061678119003772736,
0.061367493122816086,
0.060888856649398804,
0.0603012368083... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,176 | test | Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1 | [M+H]+ | null | null | 314.04576 | 60 | null | null | 628 | 1,068 | 0.010846 | C1C2=C(C(=CC(=C2)Cl)CN3C=C(N=N3)CCCl)OCO1 | 0.072629 | [
"C1C2=C(C(=CC(=C2)Cl)CN3C=C(N=N3)CCCl)OCO1",
"C1OC2=C(O1)C(=CC(=C2)CN3C=C(N=N3)CCCCl)Cl",
"CN1C(=CC(=C1Cl)Cl)C(=O)NCC2=C(N=CC=C2)OC",
"CC(C1=NC=CN1)NC(=O)C2=CC(=C(C(=C2)Cl)OC)Cl",
"CCN1C(=C(C=N1)Cl)C(=O)NC2=CC(=C(C=C2)OC)Cl",
"C1COC2=C(O1)C=C(C=C2Cl)CN3C=C(N=N3)CCCl",
"CCOCN1C(=C(N=C1C(=O)NC2=CC=CC=C2)C... | [
0.07262896001338959,
0.07106441259384155,
0.0634031593799591,
0.060220587998628616,
0.06011334806680679,
0.0576101690530777,
0.05659611523151398,
0.05481908470392227,
0.054816100746393204,
0.05372387915849686,
0.052702344954013824,
0.05180196091532707,
0.051371607929468155,
0.0507278963923... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,177 | test | Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1 | [M+H]+ | null | null | 314.04576 | 30 | null | null | 491 | 1,068 | 0.055224 | C1C2=C(C(=CC(=C2)Cl)CN3C=C(N=N3)CCCl)OCO1 | 0.102077 | [
"C1C2=C(C(=CC(=C2)Cl)CN3C=C(N=N3)CCCl)OCO1",
"C1OC2=C(O1)C(=CC(=C2)CN3C=C(N=N3)CCCCl)Cl",
"CN1C(=CC=N1)N(C)C(=O)COC2=CC(=CC(=C2)Cl)Cl",
"CC(C1=NC=CN1)NC(=O)C2=CC(=C(C(=C2)Cl)OC)Cl",
"C1COC2=C(O1)C=C(C=C2Cl)CN3C=C(N=N3)CCCl",
"C1COC2=C(C(=CC(=C2)CN3C=C(N=N3)CCl)Cl)OC1",
"CCOCN1C(=C(N=C1C(=O)NC2=CC=CC=C2)... | [
0.10207650065422058,
0.0986604243516922,
0.09134617447853088,
0.09121517837047577,
0.08848433196544647,
0.08836451172828674,
0.08825856447219849,
0.08694657683372498,
0.08653305470943451,
0.08578751981258392,
0.08460522443056107,
0.08455251157283783,
0.08406505733728409,
0.0840550810098648... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,178 | test | Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1 | [M+H]+ | null | null | 314.04576 | 20 | null | null | 1 | 1,068 | 0.106923 | Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1 | 0.106923 | [
"Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1",
"C1CNCC12C(=O)N(C(=O)N2)CC3=C(C=CC=C3Cl)Cl",
"C1CCC(CC1)C2=C(N3C(=C(C=N3)C(=O)O)N=C2Cl)Cl",
"C1CN(CC1N2C(=O)CNC2=O)C3=C(C=C(C=C3)Cl)Cl",
"C1CCN2C(=O)N(C(=O)N2CC1)C3=CC(=C(C=C3)Cl)Cl",
"C1CNCC12C(=O)N(C(=O)N2)CC3=CC(=C(C=C3)Cl)Cl",
"CN1C2=CC=CC=C2C=C3C1=NC(=O)N(C3=O... | [
0.10692302137613297,
0.0892181396484375,
0.07982511818408966,
0.07826603949069977,
0.07454096525907516,
0.07399047166109085,
0.07324376702308655,
0.07313862442970276,
0.07265814393758774,
0.07255375385284424,
0.07208205759525299,
0.07195796072483063,
0.0714263767004013,
0.07053731381893158... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,179 | test | Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1 | [M+H]+ | null | null | 314.04576 | 20 | null | null | 1 | 1,068 | 0.106913 | Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1 | 0.106913 | [
"Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1",
"C1CNCC12C(=O)N(C(=O)N2)CC3=C(C=CC=C3Cl)Cl",
"C1CCC(CC1)C2=C(N3C(=C(C=N3)C(=O)O)N=C2Cl)Cl",
"C1CN(CC1N2C(=O)CNC2=O)C3=C(C=C(C=C3)Cl)Cl",
"C1CCN2C(=O)N(C(=O)N2CC1)C3=CC(=C(C=C3)Cl)Cl",
"C1CNCC12C(=O)N(C(=O)N2)CC3=CC(=C(C=C3)Cl)Cl",
"CN1C2=CC=CC=C2C=C3C1=NC(=O)N(C3=O... | [
0.1069125384092331,
0.08920150995254517,
0.07980691641569138,
0.07824385166168213,
0.07451154291629791,
0.07397264242172241,
0.07322096079587936,
0.0730963945388794,
0.07261034846305847,
0.07259325683116913,
0.07205058634281158,
0.07193776220083237,
0.07140669226646423,
0.07050584256649017... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,180 | test | Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1 | [M+H]+ | null | null | 314.04576 | 30 | null | null | 491 | 1,068 | 0.055361 | C1C2=C(C(=CC(=C2)Cl)CN3C=C(N=N3)CCCl)OCO1 | 0.102125 | [
"C1C2=C(C(=CC(=C2)Cl)CN3C=C(N=N3)CCCl)OCO1",
"C1OC2=C(O1)C(=CC(=C2)CN3C=C(N=N3)CCCCl)Cl",
"CN1C(=CC=N1)N(C)C(=O)COC2=CC(=CC(=C2)Cl)Cl",
"CC(C1=NC=CN1)NC(=O)C2=CC(=C(C(=C2)Cl)OC)Cl",
"C1COC2=C(O1)C=C(C=C2Cl)CN3C=C(N=N3)CCCl",
"C1COC2=C(C(=CC(=C2)CN3C=C(N=N3)CCl)Cl)OC1",
"CCOCN1C(=C(N=C1C(=O)NC2=CC=CC=C2)... | [
0.10212457180023193,
0.09871301800012589,
0.09143956750631332,
0.09130939096212387,
0.08852923661470413,
0.08840873837471008,
0.08832722902297974,
0.08697976171970367,
0.08663024008274078,
0.08586336672306061,
0.084738589823246,
0.08463728427886963,
0.08416678756475449,
0.08415061980485916... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,181 | test | Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1 | [M+H]+ | null | null | 314.04576 | 60 | null | null | 663 | 1,068 | 0.009798 | C1C2=C(C(=CC(=C2)Cl)CN3C=C(N=N3)CCCl)OCO1 | 0.073233 | [
"C1C2=C(C(=CC(=C2)Cl)CN3C=C(N=N3)CCCl)OCO1",
"C1OC2=C(O1)C(=CC(=C2)CN3C=C(N=N3)CCCCl)Cl",
"CN1C(=CC(=C1Cl)Cl)C(=O)NCC2=C(N=CC=C2)OC",
"CC(C1=NC=CN1)NC(=O)C2=CC(=C(C(=C2)Cl)OC)Cl",
"CCN1C(=C(C=N1)Cl)C(=O)NC2=CC(=C(C=C2)OC)Cl",
"C1COC2=C(O1)C=C(C=C2Cl)CN3C=C(N=N3)CCCl",
"CCOCN1C(=C(N=C1C(=O)NC2=CC=CC=C2)C... | [
0.07323256134986877,
0.07182930409908295,
0.06390195339918137,
0.06082801893353462,
0.06032593548297882,
0.05847375467419624,
0.05654587224125862,
0.05529250204563141,
0.05483517795801163,
0.05391279235482216,
0.05327070131897926,
0.05218304693698883,
0.051214393228292465,
0.05120493099093... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,182 | test | Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1N | [M-H]- | null | null | 295.03135 | 20 | null | null | 13 | 3,000 | 0.089664 | C1=CC(=CC=C1C=C2C(=O)NC(=NCCCO)S2)Cl | 0.09866 | [
"C1=CC(=CC=C1C=C2C(=O)NC(=NCCCO)S2)Cl",
"CCC1=C(NC(=O)N(C1=O)C2=CC=C(C=C2)SC)Cl",
"CN=C1N(C(=O)C(=CC2=CC(=C(C=C2)OC)Cl)S1)C",
"CC(SC(=CN)CN1C(=O)C2=CC=CC=C2C1=O)Cl",
"CN1C(=O)C(=CC2=CC(=C(C=C2)OC)CCl)NC1=S",
"C1=CC2=C(C=CC=N2)C(=C1)S(=O)(=O)NCC=CCCl",
"CC(C)CN1C(=O)C(=CC(=N1)C2=CC=CS2)C(=O)Cl",
"CN1C(... | [
0.09866002202033997,
0.098607636988163,
0.09598462283611298,
0.09553893655538559,
0.09527458250522614,
0.0952640250325203,
0.09326376020908356,
0.09263250231742859,
0.09123577922582626,
0.09036966413259506,
0.09035774320363998,
0.08987178653478622,
0.08966439962387085,
0.08947859704494476,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,183 | test | Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1N | [M-H]- | null | null | 295.03135 | 20 | null | null | 4 | 3,000 | 0.080643 | CCC1=C(NC(=O)N(C1=O)C2=CC=C(C=C2)SC)Cl | 0.087431 | [
"CCC1=C(NC(=O)N(C1=O)C2=CC=C(C=C2)SC)Cl",
"C1=CC(=CC=C1C=C2C(=O)NC(=NCCCO)S2)Cl",
"CC(SC(=CN)CN1C(=O)C2=CC=CC=C2C1=O)Cl",
"Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1N",
"CN(C)C(=O)CNC(=O)C1=C(C2=CC=CC=C2S1)Cl",
"CC(C)CN1C(=O)C(=CC(=N1)C2=CC=CS2)C(=O)Cl",
"C1CSCCC1N2C(=O)C3=C(C=CC=C3Cl)NC2=O",
"C1=CC2=C(C=CC=N2... | [
0.08743059635162354,
0.08553960919380188,
0.08228639513254166,
0.08064320683479309,
0.08033842593431473,
0.07960841059684753,
0.07927688956260681,
0.0783422589302063,
0.07810350507497787,
0.0780823826789856,
0.07790300995111465,
0.07674252241849899,
0.0760611891746521,
0.07535503059625626,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,184 | test | Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1N | [M-H]- | null | null | 295.03135 | 60 | null | null | 2 | 3,000 | 0.132414 | CN1C(=O)C(=CC2=CC(=C(C=C2)OC)CCl)NC1=S | 0.133893 | [
"CN1C(=O)C(=CC2=CC(=C(C=C2)OC)CCl)NC1=S",
"Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1N",
"CSCCN1C(=O)C(=C(NC1=O)Cl)C2=CC=CC=C2",
"CCN1C(=O)C(=CC2=CC(=C(C=C2)OC)Cl)NC1=S",
"C=CCOC(=O)CCSN1C=NC2=C1C=CC(=C2)Cl",
"CN1C(=C(NC1=S)C(=O)OC)CC2=CC=C(C=C2)Cl",
"C1=CC(=CC=C1C=C2C(=O)NC(=NCCCO)S2)Cl",
"CCCN1C(=O)C(=CC2=C(... | [
0.13389314711093903,
0.13241417706012726,
0.12579897046089172,
0.12365700304508209,
0.1222982257604599,
0.12119199335575104,
0.12082811444997787,
0.12053276598453522,
0.1168517917394638,
0.11589840799570084,
0.1156272441148758,
0.11560598015785217,
0.1153917983174324,
0.11446063220500946,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,185 | test | Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1N | [M-H]- | null | null | 295.03135 | 20 | null | null | 2 | 3,000 | 0.062038 | C1CSCCC1N2C(=O)C3=C(C=CC=C3Cl)NC2=O | 0.062787 | [
"C1CSCCC1N2C(=O)C3=C(C=CC=C3Cl)NC2=O",
"Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1N",
"CCC1=C(NC(=O)N(C1=O)C2=CC=C(C=C2)SC)Cl",
"C1CSCCC1N2C(=O)C3=C(C=C(C=C3)Cl)NC2=O",
"CN(C)C(=O)CNC(=O)C1=C(C2=CC=CC=C2S1)Cl",
"C1CC(OC1)CN2C(=O)C3=C(C=CC=C3Cl)NC2=S",
"C1CC(OC1)CN2C(=O)C3=C(C=C(C=C3)Cl)NC2=S",
"C1=CC(=CC=C1C=C... | [
0.06278663873672485,
0.062037769705057144,
0.0620138980448246,
0.06127210706472397,
0.059382058680057526,
0.05857701972126961,
0.05708128958940506,
0.056025683879852295,
0.05567442253232002,
0.05564696714282036,
0.055429279804229736,
0.053200650960206985,
0.053073156625032425,
0.0529742389... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,186 | test | Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1N | [M-H]- | null | null | 295.03135 | 20 | null | null | 2 | 3,000 | 0.062077 | C1CSCCC1N2C(=O)C3=C(C=CC=C3Cl)NC2=O | 0.062552 | [
"C1CSCCC1N2C(=O)C3=C(C=CC=C3Cl)NC2=O",
"Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1N",
"CCC1=C(NC(=O)N(C1=O)C2=CC=C(C=C2)SC)Cl",
"C1CSCCC1N2C(=O)C3=C(C=C(C=C3)Cl)NC2=O",
"CN(C)C(=O)CNC(=O)C1=C(C2=CC=CC=C2S1)Cl",
"C1CC(OC1)CN2C(=O)C3=C(C=CC=C3Cl)NC2=S",
"C1CC(OC1)CN2C(=O)C3=C(C=C(C=C3)Cl)NC2=S",
"C1=CC(=CC=C1C=C... | [
0.06255246698856354,
0.06207684427499771,
0.06185673549771309,
0.061040252447128296,
0.05912642180919647,
0.05831269174814224,
0.056817397475242615,
0.05583193898200989,
0.055408041924238205,
0.05530644208192825,
0.055200912058353424,
0.0529659241437912,
0.05284113436937332,
0.052831161767... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,187 | test | Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1N | [M-H]- | null | null | 295.03135 | 60 | null | null | 2 | 3,000 | 0.132942 | CN1C(=O)C(=CC2=CC(=C(C=C2)OC)CCl)NC1=S | 0.135611 | [
"CN1C(=O)C(=CC2=CC(=C(C=C2)OC)CCl)NC1=S",
"Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1N",
"CSCCN1C(=O)C(=C(NC1=O)Cl)C2=CC=CC=C2",
"CCN1C(=O)C(=CC2=CC(=C(C=C2)OC)Cl)NC1=S",
"C=CCOC(=O)CCSN1C=NC2=C1C=CC(=C2)Cl",
"CN1C(=C(NC1=S)C(=O)OC)CC2=CC=C(C=C2)Cl",
"C1=CC(=CC=C1C=C2C(=O)NC(=NCCCO)S2)Cl",
"CCCN1C(=O)C(=CC2=C(... | [
0.1356106400489807,
0.1329423040151596,
0.12700757384300232,
0.12508882582187653,
0.12350737303495407,
0.12255986779928207,
0.12221063673496246,
0.12177295237779617,
0.11803571879863739,
0.11730603873729706,
0.11701586842536926,
0.11688695847988129,
0.1167750433087349,
0.1157313883304596,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,188 | test | O=C(NCc1cccs1)N1CCc2c(cc(Cl)s2)C1 | [M+H]+ | null | null | 313.02306 | 20 | null | null | 1 | 233 | 0.107921 | O=C(NCc1cccs1)N1CCc2c(cc(Cl)s2)C1 | 0.107921 | [
"O=C(NCc1cccs1)N1CCc2c(cc(Cl)s2)C1",
"CC(C)NC(=S)NC(=O)C1=C(C2=CC=CC=C2S1)Cl",
"CC1=C(SC(=O)N1CC2=C(C=C(C=C2)C(=S)N)Cl)C",
"C1CSCCN1C(=O)C2=CNC=C2C3=CC=C(S3)Cl",
"CC1=C(SC(=S)N1)CC(=O)NCC2=CC=C(C=C2)Cl",
"CC1=C(N=C(N=C1C)SCC(=O)C2=CC=C(S2)Cl)C",
"CC1=C(SC(=S)N1)CC(=O)NCC2=CC=CC=C2Cl",
"CCCNC(=S)NC(=O)... | [
0.10792070627212524,
0.09517993777990341,
0.09349877387285233,
0.08938055485486984,
0.08706774562597275,
0.0864483118057251,
0.08455840498209,
0.08453369140625,
0.08282150328159332,
0.08187663555145264,
0.08028141409158707,
0.07729187607765198,
0.07715915888547897,
0.07671818137168884,
0... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,189 | test | O=C(NCc1cccs1)N1CCc2c(cc(Cl)s2)C1 | [M+H]+ | null | null | 313.02306 | 20 | null | null | 1 | 233 | 0.107559 | O=C(NCc1cccs1)N1CCc2c(cc(Cl)s2)C1 | 0.107559 | [
"O=C(NCc1cccs1)N1CCc2c(cc(Cl)s2)C1",
"CC(C)NC(=S)NC(=O)C1=C(C2=CC=CC=C2S1)Cl",
"CC1=C(SC(=O)N1CC2=C(C=C(C=C2)C(=S)N)Cl)C",
"CCCNC(=S)NC(=O)C1=C(C2=CC=CC=C2S1)Cl",
"C1CSCCN1C(=O)C2=CNC=C2C3=CC=C(S3)Cl",
"CC1=C(N=C(N=C1C)SCC(=O)C2=CC=C(S2)Cl)C",
"CC1=C(SC(=S)N1)CC(=O)NCC2=CC=C(C=C2)Cl",
"CCNC(=O)CSC1=NC... | [
0.10755915194749832,
0.09364377707242966,
0.08684241026639938,
0.08475115150213242,
0.08398938179016113,
0.08352655917406082,
0.08250579982995987,
0.0814974457025528,
0.08052368462085724,
0.07993795722723007,
0.07787448912858963,
0.07638160139322281,
0.07496635615825653,
0.0739492699503898... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,190 | test | O=C(NCc1cccs1)N1CCc2c(cc(Cl)s2)C1 | [M+H]+ | null | null | 313.02306 | 60 | null | null | 1 | 233 | 0.145605 | O=C(NCc1cccs1)N1CCc2c(cc(Cl)s2)C1 | 0.145605 | [
"O=C(NCc1cccs1)N1CCc2c(cc(Cl)s2)C1",
"CC(=O)C(=C1SCCCS1)N=NC2=CC=C(C=C2)Cl",
"CC(C)NC(=S)NC(=O)C1=C(C2=CC=CC=C2S1)Cl",
"CCNC(=O)CSC1=NC(=CS1)C2=CC=C(C=C2)Cl",
"CC1=NC(=CS1)C(=O)N(CC=C)CC2=CC=C(S2)Cl",
"CC1=C(SC(=S)N1)CC(=O)NCC2=CC=CC=C2Cl",
"CN(C)C(=O)CSC1=NC(=CS1)C2=CC=C(C=C2)Cl",
"CC1=C(SC(=S)N1)CC(... | [
0.1456054449081421,
0.1055697426199913,
0.10201911628246307,
0.09942089766263962,
0.0983445942401886,
0.09817713499069214,
0.09762871265411377,
0.09657290577888489,
0.09592694789171219,
0.09564778953790665,
0.09529724717140198,
0.09525086730718613,
0.09446567296981812,
0.0943397581577301,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,191 | test | O=C(NCc1cccs1)N1CCc2c(cc(Cl)s2)C1 | [M+H]+ | null | null | 313.02306 | 15 | null | null | 1 | 233 | 0.094158 | O=C(NCc1cccs1)N1CCc2c(cc(Cl)s2)C1 | 0.094158 | [
"O=C(NCc1cccs1)N1CCc2c(cc(Cl)s2)C1",
"CC(C)NC(=S)NC(=O)C1=C(C2=CC=CC=C2S1)Cl",
"CCCNC(=S)NC(=O)C1=C(C2=CC=CC=C2S1)Cl",
"C1CSCCN1C(=O)C2=CNC=C2C3=CC=C(S3)Cl",
"CC1=C(N=C(N=C1C)SCC(=O)C2=CC=C(S2)Cl)C",
"CC1=C(SC(=O)N1CC2=C(C=C(C=C2)C(=S)N)Cl)C",
"CCNC(=O)CSC1=NC(=CS1)C2=CC=C(C=C2)Cl",
"CC1=C(SC(=S)N1)CC... | [
0.09415795654058456,
0.08075571060180664,
0.07339920103549957,
0.07191583514213562,
0.06905768811702728,
0.06807468831539154,
0.06696408241987228,
0.06641258299350739,
0.06566262245178223,
0.0652240738272667,
0.06458213180303574,
0.06318434327840805,
0.06286289542913437,
0.0626935213804245... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,192 | test | O=C(NCc1cccs1)N1CCc2c(cc(Cl)s2)C1 | [M+H]+ | null | null | 313.02306 | 20 | null | null | 1 | 233 | 0.109312 | O=C(NCc1cccs1)N1CCc2c(cc(Cl)s2)C1 | 0.109312 | [
"O=C(NCc1cccs1)N1CCc2c(cc(Cl)s2)C1",
"CC(C)NC(=S)NC(=O)C1=C(C2=CC=CC=C2S1)Cl",
"CCCNC(=S)NC(=O)C1=C(C2=CC=CC=C2S1)Cl",
"CCNC(=O)CSC1=NC(=CS1)C2=CC=C(C=C2)Cl",
"CC(=O)C(=C1SCCCS1)N=NC2=CC=C(C=C2)Cl",
"CC1=C(SC(=S)N1)CC(=O)NCC2=CC=C(C=C2)Cl",
"CN(C)C(=O)CSC1=NC(=CS1)C2=CC=C(C=C2)Cl",
"C1CSCCN1C(=O)C2=CN... | [
0.10931234061717987,
0.08811771869659424,
0.08243107795715332,
0.07791313529014587,
0.07730821520090103,
0.07582636177539825,
0.07576651126146317,
0.07478336244821548,
0.0745343267917633,
0.07364027202129364,
0.07357633858919144,
0.07322420179843903,
0.07208129018545151,
0.0718999877572059... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,193 | test | CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C | [M-H]- | null | null | 311.00851 | 20 | null | null | 1 | 233 | 0.085776 | CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C | 0.085776 | [
"CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C",
"C1CSCCN1C(=O)C2=CNC=C2C3=CC=C(S3)Cl",
"CC(C)NC(=S)NC(=O)C1=C(C2=CC=CC=C2S1)Cl",
"CC1=C(SC(=O)N1CC2=C(C=C(C=C2)C(=S)N)Cl)C",
"CC1=C(N=C(N=C1C)SCC(=O)C2=CC=C(S2)Cl)C",
"CC1(C2C(=O)N(C(=S)N2CS1)C3=CC=C(C=C3)Cl)C",
"CCCNC(=S)NC(=O)C1=C(C2=CC=CC=C2S1)Cl",
"C1CSCCN1C(=... | [
0.08577577769756317,
0.08216144889593124,
0.07821301370859146,
0.07663320749998093,
0.07257236540317535,
0.06789916753768921,
0.06705716997385025,
0.06470917910337448,
0.06327518820762634,
0.06290975213050842,
0.062387533485889435,
0.05927429348230362,
0.05806252360343933,
0.05803183466196... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,194 | test | CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C | [M-H]- | null | null | 311.00851 | 20 | null | null | 1 | 233 | 0.109573 | CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C | 0.109573 | [
"CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C",
"CC(C)NC(=S)NC(=O)C1=C(C2=CC=CC=C2S1)Cl",
"C1CSCCN1C(=O)C2=CNC=C2C3=CC=C(S3)Cl",
"CC1=C(SC(=O)N1CC2=C(C=C(C=C2)C(=S)N)Cl)C",
"CCCNC(=S)NC(=O)C1=C(C2=CC=CC=C2S1)Cl",
"CC1=C(N=C(N=C1C)SCC(=O)C2=CC=C(S2)Cl)C",
"CC1=C(SC(=S)N1)CC(=O)NCC2=CC=C(C=C2)Cl",
"CCNC(=O)CSC1=N... | [
0.10957323014736176,
0.08441929519176483,
0.0796281024813652,
0.07730620354413986,
0.07553792744874954,
0.07448632270097733,
0.07074764370918274,
0.06932294368743896,
0.0681057721376419,
0.06776156276464462,
0.06747179478406906,
0.06598607450723648,
0.06463202834129333,
0.06286639720201492... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,195 | test | CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C | [M-H]- | null | null | 311.00851 | 60 | null | null | 1 | 233 | 0.142551 | CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C | 0.142551 | [
"CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C",
"CC(=O)C(=C1SCCCS1)N=NC2=CC=C(C=C2)Cl",
"C1=CC(=CN=C1)CNC(=O)CSCC2=CC=C(S2)Cl",
"CC1=C(SC(=S)N1)CC(=O)NCC2=CC=CC=C2Cl",
"CCNC(=O)CSC1=NC(=CS1)C2=CC=C(C=C2)Cl",
"CC1=C(SC(=S)N1)CC(=O)NCC2=CC=C(C=C2)Cl",
"CC1=NC(=CS1)CSCC(=O)NC2=CC=C(C=C2)Cl",
"CC1=CC(=O)NC(=N1)SCCS... | [
0.14255131781101227,
0.10833651572465897,
0.1014735996723175,
0.10058897733688354,
0.10010424256324768,
0.0990767851471901,
0.09892328083515167,
0.09883211553096771,
0.09763898700475693,
0.09728829562664032,
0.09705936908721924,
0.09680067002773285,
0.09576201438903809,
0.09573055058717728... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,196 | test | CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C | [M-H]- | null | null | 311.00851 | 30 | null | null | 1 | 233 | 0.090025 | CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C | 0.090025 | [
"CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C",
"C1CSCCN1C(=O)C2=CNC=C2C3=CC=C(S3)Cl",
"CC(C)NC(=S)NC(=O)C1=C(C2=CC=CC=C2S1)Cl",
"CC1=C(SC(=O)N1CC2=C(C=C(C=C2)C(=S)N)Cl)C",
"CC1=C(N=C(N=C1C)SCC(=O)C2=CC=C(S2)Cl)C",
"CCCNC(=S)NC(=O)C1=C(C2=CC=CC=C2S1)Cl",
"CC1(C2C(=O)N(C(=S)N2CS1)C3=CC=C(C=C3)Cl)C",
"CC1=C(N=C(S... | [
0.09002481400966644,
0.07704660296440125,
0.0731733962893486,
0.06766430288553238,
0.06369643658399582,
0.06301183253526688,
0.06272703409194946,
0.05664493888616562,
0.05631259083747864,
0.05621720850467682,
0.05486495792865753,
0.052705153822898865,
0.052328359335660934,
0.05183639377355... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,197 | test | CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C | [M-H]- | null | null | 311.00851 | 20 | null | null | 1 | 233 | 0.103499 | CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C | 0.103499 | [
"CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C",
"C1CSCCN1C(=O)C2=CNC=C2C3=CC=C(S3)Cl",
"CC(C)NC(=S)NC(=O)C1=C(C2=CC=CC=C2S1)Cl",
"CCCNC(=S)NC(=O)C1=C(C2=CC=CC=C2S1)Cl",
"CC1(C2C(=O)N(C(=S)N2CS1)C3=CC=C(C=C3)Cl)C",
"CC1=C(SC(=O)N1CC2=C(C=C(C=C2)C(=S)N)Cl)C",
"CC1=C(N=C(N=C1C)SCC(=O)C2=CC=C(S2)Cl)C",
"CC1=C(N=C(S... | [
0.10349889099597931,
0.07171914726495743,
0.07055433839559555,
0.06224755570292473,
0.05916181951761246,
0.0587928369641304,
0.05669863894581795,
0.05519235134124756,
0.052848003804683685,
0.051063116639852524,
0.05059981346130371,
0.05026094987988472,
0.050062038004398346,
0.0499224849045... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,198 | test | CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C | [M-H]- | null | null | 311.00851 | 20 | null | null | 1 | 233 | 0.104006 | CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C | 0.104006 | [
"CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C",
"C1CSCCN1C(=O)C2=CNC=C2C3=CC=C(S3)Cl",
"CC(C)NC(=S)NC(=O)C1=C(C2=CC=CC=C2S1)Cl",
"CCCNC(=S)NC(=O)C1=C(C2=CC=CC=C2S1)Cl",
"CC1(C2C(=O)N(C(=S)N2CS1)C3=CC=C(C=C3)Cl)C",
"CC1=C(SC(=O)N1CC2=C(C=C(C=C2)C(=S)N)Cl)C",
"CC1=C(N=C(N=C1C)SCC(=O)C2=CC=C(S2)Cl)C",
"CC1=C(N=C(S... | [
0.10400646924972534,
0.07121778279542923,
0.07006879150867462,
0.06180623546242714,
0.058894820511341095,
0.05796690285205841,
0.05599692836403847,
0.05473919212818146,
0.05244171991944313,
0.050678204745054245,
0.050458163022994995,
0.04995349422097206,
0.049853622913360596,
0.04984329268... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,199 | test | CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C | [M-H]- | null | null | 311.00851 | 30 | null | null | 1 | 233 | 0.09054 | CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C | 0.09054 | [
"CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C",
"C1CSCCN1C(=O)C2=CNC=C2C3=CC=C(S3)Cl",
"CC(C)NC(=S)NC(=O)C1=C(C2=CC=CC=C2S1)Cl",
"CC1=C(SC(=O)N1CC2=C(C=C(C=C2)C(=S)N)Cl)C",
"CC1=C(N=C(N=C1C)SCC(=O)C2=CC=C(S2)Cl)C",
"CC1(C2C(=O)N(C(=S)N2CS1)C3=CC=C(C=C3)Cl)C",
"CCCNC(=S)NC(=O)C1=C(C2=CC=CC=C2S1)Cl",
"CC1=C(N=C(S... | [
0.09054000675678253,
0.07741929590702057,
0.07331983000040054,
0.06776826828718185,
0.06382784247398376,
0.06337545812129974,
0.06308988481760025,
0.05692124739289284,
0.0566471591591835,
0.05616018921136856,
0.055247899144887924,
0.053137701004743576,
0.052500348538160324,
0.0519228614866... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,200 | test | CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C | [M-H]- | null | null | 311.00851 | 60 | null | null | 1 | 233 | 0.143343 | CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C | 0.143343 | [
"CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C",
"CC(=O)C(=C1SCCCS1)N=NC2=CC=C(C=C2)Cl",
"C1=CC(=CN=C1)CNC(=O)CSCC2=CC=C(S2)Cl",
"CC1=C(SC(=S)N1)CC(=O)NCC2=CC=CC=C2Cl",
"CCNC(=O)CSC1=NC(=CS1)C2=CC=C(C=C2)Cl",
"CC1=CC(=O)NC(=N1)SCCSC2=CC=C(C=C2)Cl",
"CC1=NC(=CS1)CSCC(=O)NC2=CC=C(C=C2)Cl",
"CC1=C(SC(=S)N1)CC(=O)NC... | [
0.1433427631855011,
0.10961522161960602,
0.10264536738395691,
0.10152918845415115,
0.10099340975284576,
0.10055868327617645,
0.10034266114234924,
0.09984756261110306,
0.09842053055763245,
0.09818367660045624,
0.0981532633304596,
0.09789140522480011,
0.09678627550601959,
0.09671267867088318... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,201 | test | CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C | [M+Cl]- | null | null | 346.98518 | 20 | null | null | 1 | 233 | 0.10904 | CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C | 0.10904 | [
"CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C",
"CC(C)NC(=S)NC(=O)C1=C(C2=CC=CC=C2S1)Cl",
"C1CSCCN1C(=O)C2=CNC=C2C3=CC=C(S3)Cl",
"CC1=C(SC(=O)N1CC2=C(C=C(C=C2)C(=S)N)Cl)C",
"CCCNC(=S)NC(=O)C1=C(C2=CC=CC=C2S1)Cl",
"CC1=C(N=C(N=C1C)SCC(=O)C2=CC=C(S2)Cl)C",
"CC1=C(SC(=S)N1)CC(=O)NCC2=CC=C(C=C2)Cl",
"CC1(C2C(=O)N(C... | [
0.10904012620449066,
0.08387348055839539,
0.08219687640666962,
0.07712411880493164,
0.07464013993740082,
0.07328799366950989,
0.06901928782463074,
0.06822435557842255,
0.06773019582033157,
0.06769481301307678,
0.06599805504083633,
0.06589311361312866,
0.062327392399311066,
0.06107544153928... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,202 | test | CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C | [M+Cl]- | null | null | 346.98518 | 20 | null | null | 1 | 233 | 0.12366 | CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C | 0.12366 | [
"CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C",
"CC(C)NC(=S)NC(=O)C1=C(C2=CC=CC=C2S1)Cl",
"CCCNC(=S)NC(=O)C1=C(C2=CC=CC=C2S1)Cl",
"C1CSCCN1C(=O)C2=CNC=C2C3=CC=C(S3)Cl",
"CCNC(=O)CSC1=NC(=CS1)C2=CC=C(C=C2)Cl",
"CC1=C(SC(=O)N1CC2=C(C=C(C=C2)C(=S)N)Cl)C",
"CC1=C(N=C(N=C1C)SCC(=O)C2=CC=C(S2)Cl)C",
"CC1=C(N=C(S1)NC(... | [
0.12365981936454773,
0.0868077278137207,
0.07977607846260071,
0.07896439731121063,
0.07561236619949341,
0.07503079622983932,
0.07391128689050674,
0.07251954823732376,
0.07156141102313995,
0.07096874713897705,
0.07061436772346497,
0.07000533491373062,
0.06894513964653015,
0.0670046061277389... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,203 | test | CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C | [M+Cl]- | null | null | 346.98518 | 60 | null | null | 1 | 233 | 0.146218 | CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C | 0.146218 | [
"CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C",
"CC(=O)C(=C1SCCCS1)N=NC2=CC=C(C=C2)Cl",
"C1=CC(=CN=C1)CNC(=O)CSCC2=CC=C(S2)Cl",
"CC1=NC(=CS1)C(=O)N(CC=C)CC2=CC=C(S2)Cl",
"CC1=NC(=CS1)CSCC(=O)NC2=CC=C(C=C2)Cl",
"CCNC(=O)CSC1=NC(=CS1)C2=CC=C(C=C2)Cl",
"CC1=CC(=O)NC(=N1)SCCSC2=CC=C(C=C2)Cl",
"CC1=CC(=C(C=C1)Cl)NC(... | [
0.1462179720401764,
0.10914778709411621,
0.10031203925609589,
0.09989726543426514,
0.09694911539554596,
0.09453711658716202,
0.09401370584964752,
0.09368203580379486,
0.09302018582820892,
0.09226193279027939,
0.09140661358833313,
0.09070079028606415,
0.08879651129245758,
0.0885195583105087... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,204 | test | CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C | [M+Cl]- | null | null | 346.98518 | 15 | null | null | 1 | 233 | 0.121638 | CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C | 0.121638 | [
"CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C",
"CC(C)NC(=S)NC(=O)C1=C(C2=CC=CC=C2S1)Cl",
"C1CSCCN1C(=O)C2=CNC=C2C3=CC=C(S3)Cl",
"CCCNC(=S)NC(=O)C1=C(C2=CC=CC=C2S1)Cl",
"CCNC(=O)CSC1=NC(=CS1)C2=CC=C(C=C2)Cl",
"CC1=C(N=C(S1)NC(=O)CSC)C2=CC=C(C=C2)Cl",
"CC1=C(SC(=O)N1CC2=C(C=C(C=C2)C(=S)N)Cl)C",
"CC1=C(N=C(N=C1C)... | [
0.12163779139518738,
0.08064853399991989,
0.07578760385513306,
0.07414936274290085,
0.06856363266706467,
0.06724175810813904,
0.06633023917675018,
0.06570884585380554,
0.06456729769706726,
0.06399300694465637,
0.06391504406929016,
0.0636758878827095,
0.06360268592834473,
0.0618133805692195... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,205 | test | CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C | [M+Cl]- | null | null | 346.98518 | 20 | null | null | 1 | 233 | 0.12197 | CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C | 0.12197 | [
"CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C",
"CC(C)NC(=S)NC(=O)C1=C(C2=CC=CC=C2S1)Cl",
"C1CSCCN1C(=O)C2=CNC=C2C3=CC=C(S3)Cl",
"CCCNC(=S)NC(=O)C1=C(C2=CC=CC=C2S1)Cl",
"CCNC(=O)CSC1=NC(=CS1)C2=CC=C(C=C2)Cl",
"CC1=C(N=C(S1)NC(=O)CSC)C2=CC=C(C=C2)Cl",
"CC1=C(SC(=O)N1CC2=C(C=C(C=C2)C(=S)N)Cl)C",
"CC1=C(N=C(N=C1C)... | [
0.12196984887123108,
0.08042614161968231,
0.0746217891573906,
0.07396858185529709,
0.06865575164556503,
0.06706704944372177,
0.06587017327547073,
0.06577585637569427,
0.06422480940818787,
0.06422074884176254,
0.06406985968351364,
0.06374046951532364,
0.06299002468585968,
0.0618886910378932... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,206 | test | O=C(NCc1cccs1)N1CCc2sc(Cl)cc2C1 | [M+FA]- | null | null | 357.01399 | 20 | null | null | 8 | 233 | 0.04473 | CC(C)NC(=S)NC(=O)C1=C(C2=CC=CC=C2S1)Cl | 0.063747 | [
"CC(C)NC(=S)NC(=O)C1=C(C2=CC=CC=C2S1)Cl",
"C1CSCCN1C(=O)C2=CNC=C2C3=CC=C(S3)Cl",
"CCCNC(=S)NC(=O)C1=C(C2=CC=CC=C2S1)Cl",
"CC1=C(N=C(N=C1C)SCC(=O)C2=CC=C(S2)Cl)C",
"CC1(C2C(=O)N(C(=S)N2CS1)C3=CC=C(C=C3)Cl)C",
"CC1=C(SC(=O)N1CC2=C(C=C(C=C2)C(=S)N)Cl)C",
"CC1=C(N=C(S1)NC(=O)CSC)C2=CC=C(C=C2)Cl",
"O=C(NCc... | [
0.06374701112508774,
0.0628485232591629,
0.05568715184926987,
0.05487069860100746,
0.05403769388794899,
0.05190674588084221,
0.04954155534505844,
0.0447295606136322,
0.043855588883161545,
0.0438479445874691,
0.04275987297296524,
0.042228374630212784,
0.04089042544364929,
0.0392812192440032... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,207 | test | O=C(NCc1cccs1)N1CCc2sc(Cl)cc2C1 | [M+FA]- | null | null | 357.01399 | 20 | null | null | 8 | 233 | 0.042577 | CC(C)NC(=S)NC(=O)C1=C(C2=CC=CC=C2S1)Cl | 0.061569 | [
"CC(C)NC(=S)NC(=O)C1=C(C2=CC=CC=C2S1)Cl",
"C1CSCCN1C(=O)C2=CNC=C2C3=CC=C(S3)Cl",
"CCCNC(=S)NC(=O)C1=C(C2=CC=CC=C2S1)Cl",
"CC1=C(N=C(N=C1C)SCC(=O)C2=CC=C(S2)Cl)C",
"CC1(C2C(=O)N(C(=S)N2CS1)C3=CC=C(C=C3)Cl)C",
"CC1=C(SC(=O)N1CC2=C(C=C(C=C2)C(=S)N)Cl)C",
"CC1=C(N=C(S1)NC(=O)CSC)C2=CC=C(C=C2)Cl",
"O=C(NCc... | [
0.06156926974654198,
0.06044052913784981,
0.05390734598040581,
0.05217562988400459,
0.05190545693039894,
0.04869377240538597,
0.04741458594799042,
0.04257747903466225,
0.041674818843603134,
0.041045837104320526,
0.04020640254020691,
0.03982622176408768,
0.03839487209916115,
0.0372513160109... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,208 | test | O=C(NCc1cccs1)N1CCc2sc(Cl)cc2C1 | [M+FA]- | null | null | 357.01399 | 60 | null | null | 8 | 233 | 0.040515 | CC(C)NC(=S)NC(=O)C1=C(C2=CC=CC=C2S1)Cl | 0.060544 | [
"CC(C)NC(=S)NC(=O)C1=C(C2=CC=CC=C2S1)Cl",
"C1CSCCN1C(=O)C2=CNC=C2C3=CC=C(S3)Cl",
"CCCNC(=S)NC(=O)C1=C(C2=CC=CC=C2S1)Cl",
"CC1=C(N=C(N=C1C)SCC(=O)C2=CC=C(S2)Cl)C",
"CC1(C2C(=O)N(C(=S)N2CS1)C3=CC=C(C=C3)Cl)C",
"CC1=C(SC(=O)N1CC2=C(C=C(C=C2)C(=S)N)Cl)C",
"CC1=C(N=C(S1)NC(=O)CSC)C2=CC=C(C=C2)Cl",
"O=C(NCc... | [
0.06054403632879257,
0.05939346179366112,
0.05289304628968239,
0.0515984445810318,
0.05083584785461426,
0.04778430610895157,
0.046494606882333755,
0.04051537811756134,
0.04044586792588234,
0.04024849459528923,
0.0394861176609993,
0.038651030510663986,
0.037508632987737656,
0.03576574474573... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,209 | test | O=C(NCc1cccs1)N1CCc2sc(Cl)cc2C1 | [M+FA]- | null | null | 357.01399 | 15 | null | null | 13 | 233 | 0.037292 | CC(C)NC(=S)NC(=O)C1=C(C2=CC=CC=C2S1)Cl | 0.060287 | [
"CC(C)NC(=S)NC(=O)C1=C(C2=CC=CC=C2S1)Cl",
"C1CSCCN1C(=O)C2=CNC=C2C3=CC=C(S3)Cl",
"CCCNC(=S)NC(=O)C1=C(C2=CC=CC=C2S1)Cl",
"CC1=C(N=C(N=C1C)SCC(=O)C2=CC=C(S2)Cl)C",
"CC1(C2C(=O)N(C(=S)N2CS1)C3=CC=C(C=C3)Cl)C",
"CC1=C(SC(=O)N1CC2=C(C=C(C=C2)C(=S)N)Cl)C",
"CC1=C(N=C(S1)NC(=O)CSC)C2=CC=C(C=C2)Cl",
"C1CSCCN... | [
0.06028744950890541,
0.06013615056872368,
0.05220011994242668,
0.05214722082018852,
0.05141323432326317,
0.04874347895383835,
0.046346716582775116,
0.04162290319800377,
0.03991575539112091,
0.039609551429748535,
0.03960756957530975,
0.03790850564837456,
0.037291742861270905,
0.037046290934... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,210 | test | O=C(NCc1cccs1)N1CCc2sc(Cl)cc2C1 | [M+FA]- | null | null | 357.01399 | 20 | null | null | 11 | 233 | 0.040014 | CC(C)NC(=S)NC(=O)C1=C(C2=CC=CC=C2S1)Cl | 0.061002 | [
"CC(C)NC(=S)NC(=O)C1=C(C2=CC=CC=C2S1)Cl",
"C1CSCCN1C(=O)C2=CNC=C2C3=CC=C(S3)Cl",
"CCCNC(=S)NC(=O)C1=C(C2=CC=CC=C2S1)Cl",
"CC1=C(N=C(N=C1C)SCC(=O)C2=CC=C(S2)Cl)C",
"CC1(C2C(=O)N(C(=S)N2CS1)C3=CC=C(C=C3)Cl)C",
"CC1=C(SC(=O)N1CC2=C(C=C(C=C2)C(=S)N)Cl)C",
"CC1=C(N=C(S1)NC(=O)CSC)C2=CC=C(C=C2)Cl",
"C1CSCCN... | [
0.06100227311253548,
0.06076177582144737,
0.053168512880802155,
0.052065107971429825,
0.052034102380275726,
0.04877182096242905,
0.046922750771045685,
0.04126422107219696,
0.04056937247514725,
0.04040657356381416,
0.04001383110880852,
0.03938897326588631,
0.03887112811207771,
0.03719433024... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,211 | test | CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C | [M+H]+ | null | null | 313.02306 | 20 | null | null | 1 | 233 | 0.130778 | CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C | 0.130778 | [
"CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C",
"CC(=O)C(=C1SCCCS1)N=NC2=CC=C(C=C2)Cl",
"CC1=NC(=CS1)C(=O)N(CC=C)CC2=CC=C(S2)Cl",
"CC(C)NC(=S)NC(=O)C1=C(C2=CC=CC=C2S1)Cl",
"CC1CCC2=C(C1)C(=S)SC(=C2C#N)NC(=O)CCl",
"CC1=CC(=O)NC(=N1)SCCSC2=CC=C(C=C2)Cl",
"CC1=C(SC(=S)N1)CC(=O)NCC2=CC=CC=C2Cl",
"CC1=C(SC(=S)N1)CC(... | [
0.13077816367149353,
0.09269272536039352,
0.08510753512382507,
0.0846603661775589,
0.08384345471858978,
0.08301030844449997,
0.08271804451942444,
0.0806456133723259,
0.0802077129483223,
0.07869339734315872,
0.07853715121746063,
0.07817453145980835,
0.07761318236589432,
0.07670353353023529,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,212 | test | CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C | [M+H]+ | null | null | 313.02306 | 20 | null | null | 1 | 233 | 0.134054 | CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C | 0.134054 | [
"CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C",
"CC(=O)C(=C1SCCCS1)N=NC2=CC=C(C=C2)Cl",
"CC1=NC(=CS1)C(=O)N(CC=C)CC2=CC=C(S2)Cl",
"CC1=CC(=O)NC(=N1)SCCSC2=CC=C(C=C2)Cl",
"CC(C)NC(=S)NC(=O)C1=C(C2=CC=CC=C2S1)Cl",
"CC1CCC2=C(C1)C(=S)SC(=C2C#N)NC(=O)CCl",
"CC1=C(SC(=S)N1)CC(=O)NCC2=CC=CC=C2Cl",
"CCNC(=O)CSC1=NC(=C... | [
0.134054034948349,
0.09020911902189255,
0.0817200094461441,
0.07874945551156998,
0.0768776386976242,
0.07619187235832214,
0.07334387302398682,
0.07234593480825424,
0.07198990881443024,
0.07174511253833771,
0.07156947255134583,
0.0714518204331398,
0.07090917974710464,
0.07065393030643463,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,213 | test | CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C | [M+H]+ | null | null | 313.02306 | 60 | null | null | 1 | 233 | 0.135828 | CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C | 0.135828 | [
"CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C",
"CC(=O)C(=C1SCCCS1)N=NC2=CC=C(C=C2)Cl",
"CC1=NC(=CS1)C(=O)N(CC=C)CC2=CC=C(S2)Cl",
"CC1=CC(=O)NC(=N1)SCCSC2=CC=C(C=C2)Cl",
"CC1CCC2=C(C1)C(=S)SC(=C2C#N)NC(=O)CCl",
"CC(C(=O)NCC=C)SC1=NC2=C(S1)C=CC(=C2)Cl",
"C1=CC(=CC(=C1)Cl)C(=O)NCCCSC2=NC=CS2",
"CC1=NC(=CS1)CSCC(=... | [
0.13582800328731537,
0.10243456810712814,
0.09774619340896606,
0.0949583351612091,
0.09042439609766006,
0.08569775521755219,
0.08285119384527206,
0.08183934539556503,
0.08117502927780151,
0.08088769763708115,
0.08072587847709656,
0.08011487126350403,
0.07979609072208405,
0.0796742290258407... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,214 | test | CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C | [M+H]+ | null | null | 313.02306 | 30 | null | null | 1 | 233 | 0.12591 | CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C | 0.12591 | [
"CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C",
"CC(=O)C(=C1SCCCS1)N=NC2=CC=C(C=C2)Cl",
"CC1=NC(=CS1)C(=O)N(CC=C)CC2=CC=C(S2)Cl",
"CC1=CC(=O)NC(=N1)SCCSC2=CC=C(C=C2)Cl",
"CC1CCC2=C(C1)C(=S)SC(=C2C#N)NC(=O)CCl",
"C1=CC(=CN=C1)CNC(=O)CSCC2=CC=C(S2)Cl",
"CC(C)NC(=S)NC(=O)C1=C(C2=CC=CC=C2S1)Cl",
"CC1=C(SC(=S)N1)CC(... | [
0.12591023743152618,
0.08391819149255753,
0.07471320033073425,
0.07430976629257202,
0.06720975786447525,
0.06568264216184616,
0.06533706933259964,
0.0639362707734108,
0.06370624899864197,
0.06331188976764679,
0.06249499320983887,
0.06241721659898758,
0.06225207448005676,
0.0622267350554466... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,215 | test | CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C | [M+H]+ | null | null | 313.02306 | 20 | null | null | 1 | 233 | 0.124669 | CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C | 0.124669 | [
"CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C",
"CC(=O)C(=C1SCCCS1)N=NC2=CC=C(C=C2)Cl",
"CC(C)NC(=S)NC(=O)C1=C(C2=CC=CC=C2S1)Cl",
"CC1=NC(=CS1)C(=O)N(CC=C)CC2=CC=C(S2)Cl",
"CCCNC(=S)NC(=O)C1=C(C2=CC=CC=C2S1)Cl",
"C=C(CSC1=NC2=C(C3=C(S2)CCCC3)C(=O)N1)Cl",
"CC1=CC(=C(C=C1)Cl)NC(=O)CC2=C(NC(=S)S2)C",
"CCNC(=O)CSC1... | [
0.12466906011104584,
0.07577076554298401,
0.06861385703086853,
0.06578022241592407,
0.0636875256896019,
0.06200464442372322,
0.06049799174070358,
0.05982467159628868,
0.05957373231649399,
0.059323493391275406,
0.05924297869205475,
0.05897243320941925,
0.05882388725876808,
0.058010540902614... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,216 | test | O=C(NCc1cccs1)N1CCc2sc(Cl)cc2C1 | [M+H]+ | null | null | 313.02306 | 20 | null | null | 1 | 233 | 0.098824 | O=C(NCc1cccs1)N1CCc2sc(Cl)cc2C1 | 0.098824 | [
"O=C(NCc1cccs1)N1CCc2sc(Cl)cc2C1",
"CC(C)NC(=S)NC(=O)C1=C(C2=CC=CC=C2S1)Cl",
"CC1=C(SC(=O)N1CC2=C(C=C(C=C2)C(=S)N)Cl)C",
"C1CSCCN1C(=O)C2=CNC=C2C3=CC=C(S3)Cl",
"CC1=C(SC(=S)N1)CC(=O)NCC2=CC=C(C=C2)Cl",
"CC1=C(N=C(N=C1C)SCC(=O)C2=CC=C(S2)Cl)C",
"CCCNC(=S)NC(=O)C1=C(C2=CC=CC=C2S1)Cl",
"CC1=C(SC(=S)N1)CC... | [
0.09882374107837677,
0.0945722758769989,
0.0910208597779274,
0.08680383116006851,
0.08632863312959671,
0.08511900901794434,
0.08475296944379807,
0.08409304171800613,
0.08242790400981903,
0.08225581049919128,
0.08120770007371902,
0.07669892907142639,
0.0755736380815506,
0.0754520446062088,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,217 | test | O=C(NCc1cccs1)N1CCc2sc(Cl)cc2C1 | [M+H]+ | null | null | 313.02306 | 20 | null | null | 1 | 233 | 0.095855 | O=C(NCc1cccs1)N1CCc2sc(Cl)cc2C1 | 0.095855 | [
"O=C(NCc1cccs1)N1CCc2sc(Cl)cc2C1",
"CC(C)NC(=S)NC(=O)C1=C(C2=CC=CC=C2S1)Cl",
"CCCNC(=S)NC(=O)C1=C(C2=CC=CC=C2S1)Cl",
"CC1=C(SC(=O)N1CC2=C(C=C(C=C2)C(=S)N)Cl)C",
"CC1=C(N=C(N=C1C)SCC(=O)C2=CC=C(S2)Cl)C",
"CC1=C(SC(=S)N1)CC(=O)NCC2=CC=C(C=C2)Cl",
"CCNC(=O)CSC1=NC(=CS1)C2=CC=C(C=C2)Cl",
"C1CSCCN1C(=O)C2=... | [
0.09585501253604889,
0.09179221093654633,
0.08375484496355057,
0.08278948813676834,
0.08092689514160156,
0.08087007701396942,
0.08080770075321198,
0.07985210418701172,
0.07939013093709946,
0.07896871119737625,
0.07847057282924652,
0.0751078799366951,
0.07475060969591141,
0.0735617801547050... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,218 | test | O=C(NCc1cccs1)N1CCc2sc(Cl)cc2C1 | [M+H]+ | null | null | 313.02306 | 60 | null | null | 1 | 233 | 0.125955 | O=C(NCc1cccs1)N1CCc2sc(Cl)cc2C1 | 0.125955 | [
"O=C(NCc1cccs1)N1CCc2sc(Cl)cc2C1",
"CC(=O)C(=C1SCCCS1)N=NC2=CC=C(C=C2)Cl",
"CC(C)NC(=S)NC(=O)C1=C(C2=CC=CC=C2S1)Cl",
"CCNC(=O)CSC1=NC(=CS1)C2=CC=C(C=C2)Cl",
"CC1=NC(=CS1)C(=O)N(CC=C)CC2=CC=C(S2)Cl",
"CN(C)C(=O)CSC1=NC(=CS1)C2=CC=C(C=C2)Cl",
"CC1=C(SC(=S)N1)CC(=O)NCC2=CC=CC=C2Cl",
"CC1=C(SC(=S)N1)CC(=O... | [
0.12595513463020325,
0.10121102631092072,
0.09724053740501404,
0.0941934883594513,
0.09334789216518402,
0.09226799011230469,
0.09212792664766312,
0.0911792516708374,
0.09071860462427139,
0.09024400264024734,
0.09007193893194199,
0.08874081820249557,
0.08863918483257294,
0.08765864372253418... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,219 | test | O=C(NCc1cccs1)N1CCc2sc(Cl)cc2C1 | [M+H]+ | null | null | 313.02306 | 15 | null | null | 1 | 233 | 0.085867 | O=C(NCc1cccs1)N1CCc2sc(Cl)cc2C1 | 0.085867 | [
"O=C(NCc1cccs1)N1CCc2sc(Cl)cc2C1",
"CC(C)NC(=S)NC(=O)C1=C(C2=CC=CC=C2S1)Cl",
"CCCNC(=S)NC(=O)C1=C(C2=CC=CC=C2S1)Cl",
"C1CSCCN1C(=O)C2=CNC=C2C3=CC=C(S3)Cl",
"CCNC(=O)CSC1=NC(=CS1)C2=CC=C(C=C2)Cl",
"CC1=C(N=C(N=C1C)SCC(=O)C2=CC=C(S2)Cl)C",
"CC(=O)C(=C1SCCCS1)N=NC2=CC=C(C=C2)Cl",
"CC1=C(SC(=S)N1)CC(=O)NC... | [
0.08586729317903519,
0.0819510743021965,
0.07545922696590424,
0.07062792032957077,
0.06982619315385818,
0.06944271922111511,
0.06899847835302353,
0.06823547929525375,
0.06790193915367126,
0.06779421120882034,
0.06589922308921814,
0.06588443368673325,
0.06500349193811417,
0.0633056238293647... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,220 | test | O=C(NCc1cccs1)N1CCc2sc(Cl)cc2C1 | [M+H]+ | null | null | 313.02306 | 20 | null | null | 1 | 233 | 0.096419 | O=C(NCc1cccs1)N1CCc2sc(Cl)cc2C1 | 0.096419 | [
"O=C(NCc1cccs1)N1CCc2sc(Cl)cc2C1",
"CC(C)NC(=S)NC(=O)C1=C(C2=CC=CC=C2S1)Cl",
"CCCNC(=S)NC(=O)C1=C(C2=CC=CC=C2S1)Cl",
"CC(=O)C(=C1SCCCS1)N=NC2=CC=C(C=C2)Cl",
"CCNC(=O)CSC1=NC(=CS1)C2=CC=C(C=C2)Cl",
"CN(C)C(=O)CSC1=NC(=CS1)C2=CC=C(C=C2)Cl",
"CC1=C(SC(=S)N1)CC(=O)NCC2=CC=C(C=C2)Cl",
"CC1=CC(=C(C=C1)Cl)NC... | [
0.09641869366168976,
0.08710261434316635,
0.0820346400141716,
0.07838309556245804,
0.07791662961244583,
0.07533422112464905,
0.07496118545532227,
0.07403776049613953,
0.07309813797473907,
0.0728430300951004,
0.07264483720064163,
0.07238144427537918,
0.07131312042474747,
0.07119189947843552... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,221 | test | O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F | [M-H]- | null | null | 318.08711 | 20 | null | null | 7 | 70 | 0.100081 | C1CN(C(=O)N1CC(=O)NCC(F)(F)F)C2=CC=CC=C2F | 0.12007 | [
"C1CN(C(=O)N1CC(=O)NCC(F)(F)F)C2=CC=CC=C2F",
"C1CN(C(=O)N1CC(=O)NCC(F)(F)F)C2=CC=C(C=C2)F",
"COC(=O)C=C1CCNCC1C2=NC=C(C(=N2)F)C(F)(F)F",
"C1CN(C(=O)C1NC(=O)NCC(F)(F)F)C2=CC=CC=C2F",
"COC1=CC=CC=C1N2C(=NC=N2)COCC(C(F)F)(F)F",
"C1CN(CCN1C=O)C(=O)NC2=C(C=CC=C2F)C(F)(F)F",
"O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F... | [
0.12006957828998566,
0.11428061127662659,
0.1120530441403389,
0.10879622399806976,
0.10697869211435318,
0.10648086667060852,
0.10008089244365692,
0.09954573214054108,
0.09770612418651581,
0.09750474989414215,
0.09463281184434891,
0.09345309436321259,
0.09299062937498093,
0.0912053212523460... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,222 | test | O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F | [M-H]- | null | null | 318.08711 | 20 | null | null | 30 | 70 | 0.067662 | C1CN(CCN1)C2=C(C=C3C(=C2)OC(=N3)C(C(F)(F)F)O)F | 0.112151 | [
"C1CN(CCN1)C2=C(C=C3C(=C2)OC(=N3)C(C(F)(F)F)O)F",
"C1CN(C(=O)N1CC(=O)NCC(F)(F)F)C2=CC=CC=C2F",
"COC(=O)C=C1CCNCC1C2=NC=C(C(=N2)F)C(F)(F)F",
"CC(C)(C(C(F)(F)F)NC(=O)C1=NC=C2N1C=CC=C2F)O",
"C1CN(C(=O)C1NC(=O)NCC(F)(F)F)C2=CC=CC=C2F",
"COC1=CC=CC=C1N2C(=NC=N2)COCC(C(F)F)(F)F",
"CCOC(=O)CN1C2=C(C(=N1)C)C(=C... | [
0.1121508777141571,
0.11122159659862518,
0.10901916772127151,
0.10491359978914261,
0.10105425119400024,
0.10072397440671921,
0.10027073323726654,
0.1001594066619873,
0.09738370776176453,
0.09378384053707123,
0.09232921153306961,
0.09047460556030273,
0.08800583332777023,
0.0846644788980484,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,223 | test | O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F | [M-H]- | null | null | 318.08711 | 60 | null | null | 6 | 70 | 0.090478 | C1CN(C(=O)N1CC(=O)NCC(F)(F)F)C2=CC=CC=C2F | 0.100358 | [
"C1CN(C(=O)N1CC(=O)NCC(F)(F)F)C2=CC=CC=C2F",
"COC(=O)C=C1CCNCC1C2=NC=C(C(=N2)F)C(F)(F)F",
"C1CN(C(=O)N1CC(=O)NCC(F)(F)F)C2=CC=C(C=C2)F",
"C1CN(C(=O)C1NC(=O)NCC(F)(F)F)C2=CC=CC=C2F",
"COC1=CC=CC=C1N2C(=NC=N2)COCC(C(F)F)(F)F",
"O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F",
"C1CN(CCN1C=O)C(=O)NC2=C(C=CC=C2F)C(F... | [
0.10035841166973114,
0.0941939502954483,
0.09415359050035477,
0.0915394276380539,
0.09064824134111404,
0.09047757834196091,
0.08897221088409424,
0.08132559061050415,
0.08119970560073853,
0.07866588234901428,
0.07492697983980179,
0.07449081540107727,
0.07417033612728119,
0.07270713895559311... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,224 | test | O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F | [M-H]- | null | null | 318.08711 | 30 | null | null | 7 | 70 | 0.088443 | C1CN(C(=O)N1CC(=O)NCC(F)(F)F)C2=CC=CC=C2F | 0.105704 | [
"C1CN(C(=O)N1CC(=O)NCC(F)(F)F)C2=CC=CC=C2F",
"C1CN(C(=O)N1CC(=O)NCC(F)(F)F)C2=CC=C(C=C2)F",
"C1CN(C(=O)C1NC(=O)NCC(F)(F)F)C2=CC=CC=C2F",
"COC(=O)C=C1CCNCC1C2=NC=C(C(=N2)F)C(F)(F)F",
"COC1=CC=CC=C1N2C(=NC=N2)COCC(C(F)F)(F)F",
"C1CN(CCN1C=O)C(=O)NC2=C(C=CC=C2F)C(F)(F)F",
"O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F... | [
0.10570401698350906,
0.09679223597049713,
0.09657315164804459,
0.09221753478050232,
0.09208217263221741,
0.08878958225250244,
0.08844293653964996,
0.08830972015857697,
0.08609460294246674,
0.08496421575546265,
0.08216583728790283,
0.07942742854356766,
0.07645085453987122,
0.076276645064353... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,225 | test | O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F | [M-H]- | null | null | 318.08711 | 20 | null | null | 38 | 70 | 0.038975 | CC(C)(C(C(F)(F)F)NC(=O)C1=NC=C2N1C=CC=C2F)O | 0.093334 | [
"CC(C)(C(C(F)(F)F)NC(=O)C1=NC=C2N1C=CC=C2F)O",
"C1CN(CCN1)C2=C(C=C3C(=C2)OC(=N3)C(C(F)(F)F)O)F",
"C1C2CC(C1NC3=C(C=C(C=N3)C(F)(F)F)F)N(C2)C(=O)O",
"C1CN(C(=O)N1CC(=O)NCC(F)(F)F)C2=CC=CC=C2F",
"C1CN(C(=O)C1NC(=O)NCC(F)(F)F)C2=CC=CC=C2F",
"C1CC2(CN(CC2(C1)F)C3=NC=CC(=N3)C(F)(F)F)C(=O)O",
"C1C(CN1)NC(=O)CC... | [
0.09333359450101852,
0.09100387245416641,
0.08909592032432556,
0.08191237598657608,
0.08039073646068573,
0.07906688004732132,
0.0760245993733406,
0.0749143734574318,
0.07007516920566559,
0.07000397890806198,
0.06998112797737122,
0.06862936913967133,
0.0665513202548027,
0.06648201495409012,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,226 | test | O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F | [M-H]- | null | null | 318.08711 | 30 | null | null | 7 | 70 | 0.088449 | C1CN(C(=O)N1CC(=O)NCC(F)(F)F)C2=CC=CC=C2F | 0.10571 | [
"C1CN(C(=O)N1CC(=O)NCC(F)(F)F)C2=CC=CC=C2F",
"C1CN(C(=O)N1CC(=O)NCC(F)(F)F)C2=CC=C(C=C2)F",
"C1CN(C(=O)C1NC(=O)NCC(F)(F)F)C2=CC=CC=C2F",
"COC(=O)C=C1CCNCC1C2=NC=C(C(=N2)F)C(F)(F)F",
"COC1=CC=CC=C1N2C(=NC=N2)COCC(C(F)F)(F)F",
"C1CN(CCN1C=O)C(=O)NC2=C(C=CC=C2F)C(F)(F)F",
"O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F... | [
0.1057095006108284,
0.09680027514696121,
0.09658260643482208,
0.09223168343305588,
0.09209834784269333,
0.08879615366458893,
0.08844898641109467,
0.08832105249166489,
0.08610845357179642,
0.08497755974531174,
0.08217700570821762,
0.07943899929523468,
0.07646743953227997,
0.0762856230139732... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,227 | test | O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F | [M-H]- | null | null | 318.08711 | 20 | null | null | 37 | 70 | 0.039688 | CC(C)(C(C(F)(F)F)NC(=O)C1=NC=C2N1C=CC=C2F)O | 0.092886 | [
"CC(C)(C(C(F)(F)F)NC(=O)C1=NC=C2N1C=CC=C2F)O",
"C1CN(CCN1)C2=C(C=C3C(=C2)OC(=N3)C(C(F)(F)F)O)F",
"C1C2CC(C1NC3=C(C=C(C=N3)C(F)(F)F)F)N(C2)C(=O)O",
"C1CN(C(=O)N1CC(=O)NCC(F)(F)F)C2=CC=CC=C2F",
"C1CN(C(=O)C1NC(=O)NCC(F)(F)F)C2=CC=CC=C2F",
"C1CC2(CN(CC2(C1)F)C3=NC=CC(=N3)C(F)(F)F)C(=O)O",
"C1C(CN1)NC(=O)CC... | [
0.09288565814495087,
0.08916167169809341,
0.08765992522239685,
0.08191461861133575,
0.08049976080656052,
0.07794985175132751,
0.07549374550580978,
0.0744406133890152,
0.07009090483188629,
0.07002446055412292,
0.06987360119819641,
0.06773527711629868,
0.06643973290920258,
0.0660797506570816... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,228 | test | O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F | [M-H]- | null | null | 318.08711 | 60 | null | null | 6 | 70 | 0.09057 | C1CN(C(=O)N1CC(=O)NCC(F)(F)F)C2=CC=CC=C2F | 0.10038 | [
"C1CN(C(=O)N1CC(=O)NCC(F)(F)F)C2=CC=CC=C2F",
"COC(=O)C=C1CCNCC1C2=NC=C(C(=N2)F)C(F)(F)F",
"C1CN(C(=O)N1CC(=O)NCC(F)(F)F)C2=CC=C(C=C2)F",
"C1CN(C(=O)C1NC(=O)NCC(F)(F)F)C2=CC=CC=C2F",
"COC1=CC=CC=C1N2C(=NC=N2)COCC(C(F)F)(F)F",
"O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F",
"C1CN(CCN1C=O)C(=O)NC2=C(C=CC=C2F)C(F... | [
0.1003800705075264,
0.09418188780546188,
0.09417691081762314,
0.09154476225376129,
0.09065892547369003,
0.09057024866342545,
0.08900407701730728,
0.08138520270586014,
0.08121690154075623,
0.07870162278413773,
0.07496114820241928,
0.07453374564647675,
0.07421423494815826,
0.0727255567908287... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,229 | test | O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F | [M+Cl]- | null | null | 354.06379 | 20 | null | null | 29 | 70 | 0.051727 | C1CN(C(=O)N1CC(=O)NCC(F)(F)F)C2=CC=CC=C2F | 0.09727 | [
"C1CN(C(=O)N1CC(=O)NCC(F)(F)F)C2=CC=CC=C2F",
"CC(C)(C(C(F)(F)F)NC(=O)C1=NC=C2N1C=CC=C2F)O",
"C1CN(CCN1)C2=C(C=C3C(=C2)OC(=N3)C(C(F)(F)F)O)F",
"C1CN(C(=O)C1NC(=O)NCC(F)(F)F)C2=CC=CC=C2F",
"COC(=O)C=C1CCNCC1C2=NC=C(C(=N2)F)C(F)(F)F",
"C1CN(C(=O)N1CC(=O)NCC(F)(F)F)C2=CC=C(C=C2)F",
"C1C(CN1)NC(=O)CC2=C(C=C(... | [
0.09727037698030472,
0.09216442704200745,
0.08972463756799698,
0.08884924650192261,
0.08841921389102936,
0.0861043930053711,
0.0840783640742302,
0.0815892443060875,
0.0813528448343277,
0.08019320666790009,
0.07816619426012039,
0.07505320012569427,
0.0716225877404213,
0.07112622261047363,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,230 | test | O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F | [M+Cl]- | null | null | 354.06379 | 20 | null | null | 27 | 70 | 0.02972 | CC(C)(C(C(F)(F)F)NC(=O)C1=NC=C2N1C=CC=C2F)O | 0.068307 | [
"CC(C)(C(C(F)(F)F)NC(=O)C1=NC=C2N1C=CC=C2F)O",
"C1CN(C(=O)N1CC(=O)NCC(F)(F)F)C2=CC=CC=C2F",
"C1CN(C(=O)C1NC(=O)NCC(F)(F)F)C2=CC=CC=C2F",
"C1C2CC(C1NC3=C(C=C(C=N3)C(F)(F)F)F)N(C2)C(=O)O",
"C1CN(CCN1)C2=C(C=C3C(=C2)OC(=N3)C(C(F)(F)F)O)F",
"CC(C)(C)OC(=O)NC1=C(C=C(C=C1)F)C2(N=N2)C(F)(F)F",
"C1C(CN1)NC(=O)C... | [
0.06830721348524094,
0.06505926698446274,
0.06365088373422623,
0.060470808297395706,
0.05582640320062637,
0.05417491868138313,
0.051782265305519104,
0.051140718162059784,
0.0493527427315712,
0.04935183376073837,
0.04880635812878609,
0.04777006059885025,
0.04710688814520836,
0.0454333014786... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,231 | test | O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F | [M+Cl]- | null | null | 354.06379 | 60 | null | null | 22 | 70 | -0.013426 | CCOC(=O)C(=CN)C(=NC1=NC=C(C=C1C)F)C(F)(F)F | -0.001758 | [
"CCOC(=O)C(=CN)C(=NC1=NC=C(C=C1C)F)C(F)(F)F",
"[HH].CC1=CC(=C(C=C1N)F)F.C1=C(C(=CC(=C1F)F)[N+](=O)[O-])N",
"C=CC(=O)NCCCNC(=O)C1=C(C(=C(C(=C1F)F)N)F)F",
"CC1(C(=NN(C1=O)C)C2=CC(=CC(=C2)CF)C(F)(F)F)NO",
"CCCCCCOC(=O)C1=C(C(=C(C(=C1F)F)N=[N+]=[N-])F)F",
"C=C(C(=O)NC1=NC=C(C=C1)F)N2CCC(C2)(C(F)(F)F)O",
"CC... | [
-0.0017579207196831703,
-0.004961897619068623,
-0.005669266451150179,
-0.005739233456552029,
-0.006512022111564875,
-0.0067757475189864635,
-0.007297313306480646,
-0.0075036464259028435,
-0.007617427501827478,
-0.007677238434553146,
-0.007806691341102123,
-0.008364652283489704,
-0.0094406502... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,232 | test | O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F | [M+Cl]- | null | null | 354.06379 | 15 | null | null | 22 | 70 | -0.013426 | CCOC(=O)C(=CN)C(=NC1=NC=C(C=C1C)F)C(F)(F)F | -0.001758 | [
"CCOC(=O)C(=CN)C(=NC1=NC=C(C=C1C)F)C(F)(F)F",
"[HH].CC1=CC(=C(C=C1N)F)F.C1=C(C(=CC(=C1F)F)[N+](=O)[O-])N",
"C=CC(=O)NCCCNC(=O)C1=C(C(=C(C(=C1F)F)N)F)F",
"CC1(C(=NN(C1=O)C)C2=CC(=CC(=C2)CF)C(F)(F)F)NO",
"CCCCCCOC(=O)C1=C(C(=C(C(=C1F)F)N=[N+]=[N-])F)F",
"C=C(C(=O)NC1=NC=C(C=C1)F)N2CCC(C2)(C(F)(F)F)O",
"CC... | [
-0.0017579207196831703,
-0.004961897619068623,
-0.005669266451150179,
-0.005739233456552029,
-0.006512022111564875,
-0.0067757475189864635,
-0.007297313306480646,
-0.0075036464259028435,
-0.007617427501827478,
-0.007677238434553146,
-0.007806691341102123,
-0.008364652283489704,
-0.0094406502... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,233 | test | O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F | [M+FA]- | null | null | 364.09259 | 20 | null | null | 30 | 70 | 0.072026 | C1CN(CCN1)C2=C(C=C3C(=C2)OC(=N3)C(C(F)(F)F)O)F | 0.121534 | [
"C1CN(CCN1)C2=C(C=C3C(=C2)OC(=N3)C(C(F)(F)F)O)F",
"COC(=O)C=C1CCNCC1C2=NC=C(C(=N2)F)C(F)(F)F",
"C1CN(C(=O)N1CC(=O)NCC(F)(F)F)C2=CC=CC=C2F",
"CC(C)(C(C(F)(F)F)NC(=O)C1=NC=C2N1C=CC=C2F)O",
"COC1=CC=CC=C1N2C(=NC=N2)COCC(C(F)F)(F)F",
"C1CN(C(=O)N1CC(=O)NCC(F)(F)F)C2=CC=C(C=C2)F",
"CCOC(=O)CN1C2=C(C(=N1)C)C(... | [
0.12153418362140656,
0.11802718043327332,
0.11765742301940918,
0.10901573300361633,
0.10730826109647751,
0.10658027231693268,
0.10645443946123123,
0.10529432445764542,
0.10404878854751587,
0.10025274753570557,
0.09647457301616669,
0.0954585000872612,
0.09415704011917114,
0.0899236798286438... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,234 | test | O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F | [M+FA]- | null | null | 364.09259 | 20 | null | null | 42 | 70 | 0.063454 | C1CN(CCN1)C2=C(C=C3C(=C2)OC(=N3)C(C(F)(F)F)O)F | 0.132913 | [
"C1CN(CCN1)C2=C(C=C3C(=C2)OC(=N3)C(C(F)(F)F)O)F",
"CC(C)(C(C(F)(F)F)NC(=O)C1=NC=C2N1C=CC=C2F)O",
"C1C2CC(C1NC3=C(C=C(C=N3)C(F)(F)F)F)N(C2)C(=O)O",
"C1CN(C(=O)N1CC(=O)NCC(F)(F)F)C2=CC=CC=C2F",
"COC(=O)C=C1CCNCC1C2=NC=C(C(=N2)F)C(F)(F)F",
"CCOC(=O)CN1C2=C(C(=N1)C)C(=CC(=N2)C(F)F)C(F)F",
"C1CC2(CN(CC2(C1)F... | [
0.13291339576244354,
0.11906703561544418,
0.11337173730134964,
0.11278171837329865,
0.11027102172374725,
0.10818059742450714,
0.1057596355676651,
0.10561865568161011,
0.10549625754356384,
0.10439328849315643,
0.09903904795646667,
0.09851022064685822,
0.09746184945106506,
0.0960801243782043... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,235 | test | O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F | [M+FA]- | null | null | 364.09259 | 60 | null | null | 3 | 70 | 0.101528 | C1CN(C(=O)N1CC(=O)NCC(F)(F)F)C2=CC=CC=C2F | 0.108433 | [
"C1CN(C(=O)N1CC(=O)NCC(F)(F)F)C2=CC=CC=C2F",
"C1CN(C(=O)N1CC(=O)NCC(F)(F)F)C2=CC=C(C=C2)F",
"O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F",
"COC(=O)C=C1CCNCC1C2=NC=C(C(=N2)F)C(F)(F)F",
"COC1=CC=CC=C1N2C(=NC=N2)COCC(C(F)F)(F)F",
"C1CN(C(=O)C1NC(=O)NCC(F)(F)F)C2=CC=CC=C2F",
"C1CN(CCN1C=O)C(=O)NC2=C(C=CC=C2F)C(F... | [
0.10843273252248764,
0.10208770632743835,
0.10152792930603027,
0.10094641894102097,
0.098170205950737,
0.09789629280567169,
0.09532300382852554,
0.0909474715590477,
0.08960285037755966,
0.08719777315855026,
0.08437264710664749,
0.08301683515310287,
0.08226273953914642,
0.081151582300663,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,236 | test | O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F | [M+FA]- | null | null | 364.09259 | 15 | null | null | 33 | 70 | 0.023795 | CC(C)(C(C(F)(F)F)NC(=O)C1=NC=C2N1C=CC=C2F)O | 0.068405 | [
"CC(C)(C(C(F)(F)F)NC(=O)C1=NC=C2N1C=CC=C2F)O",
"C1CN(C(=O)C1NC(=O)NCC(F)(F)F)C2=CC=CC=C2F",
"C1C2CC(C1NC3=C(C=C(C=N3)C(F)(F)F)F)N(C2)C(=O)O",
"C1CC2(CN(CC2(C1)F)C3=NC=CC(=N3)C(F)(F)F)C(=O)O",
"C1CN(C(=O)N1CC(=O)NCC(F)(F)F)C2=CC=CC=C2F",
"C1CC(C(=O)NC1)NC(=O)NC2=C(C=C(C=C2)C(F)(F)F)F",
"C1CN(CCN1C=O)C(=O... | [
0.06840499490499496,
0.05918767675757408,
0.053346484899520874,
0.05137082561850548,
0.05107807368040085,
0.05024344474077225,
0.04911879077553749,
0.04741911590099335,
0.04448223114013672,
0.04265936091542244,
0.042392197996377945,
0.04209134727716446,
0.041353970766067505,
0.040075317025... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,237 | test | O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F | [M+FA]- | null | null | 364.09259 | 20 | null | null | 37 | 70 | 0.024793 | CC(C)(C(C(F)(F)F)NC(=O)C1=NC=C2N1C=CC=C2F)O | 0.076743 | [
"CC(C)(C(C(F)(F)F)NC(=O)C1=NC=C2N1C=CC=C2F)O",
"C1C2CC(C1NC3=C(C=C(C=N3)C(F)(F)F)F)N(C2)C(=O)O",
"C1CN(C(=O)C1NC(=O)NCC(F)(F)F)C2=CC=CC=C2F",
"C1CC2(CN(CC2(C1)F)C3=NC=CC(=N3)C(F)(F)F)C(=O)O",
"C1CN(C(=O)N1CC(=O)NCC(F)(F)F)C2=CC=CC=C2F",
"C1C(CN1)NC(=O)CC2=C(C=C(C=C2C(F)(F)F)F)C(=O)N",
"C1CN(CCN1)C2=C(C=... | [
0.0767427384853363,
0.06600163877010345,
0.06480716913938522,
0.06106195226311684,
0.058947257697582245,
0.054043568670749664,
0.05392547324299812,
0.052798476070165634,
0.05266290903091431,
0.052041687071323395,
0.05157250910997391,
0.05042580887675285,
0.04900599271059036,
0.046401932835... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,238 | test | O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F | [M+FA]- | null | null | 364.09259 | 15 | null | null | 33 | 70 | 0.023741 | CC(C)(C(C(F)(F)F)NC(=O)C1=NC=C2N1C=CC=C2F)O | 0.068635 | [
"CC(C)(C(C(F)(F)F)NC(=O)C1=NC=C2N1C=CC=C2F)O",
"C1CN(C(=O)C1NC(=O)NCC(F)(F)F)C2=CC=CC=C2F",
"C1C2CC(C1NC3=C(C=C(C=N3)C(F)(F)F)F)N(C2)C(=O)O",
"C1CC2(CN(CC2(C1)F)C3=NC=CC(=N3)C(F)(F)F)C(=O)O",
"C1CN(C(=O)N1CC(=O)NCC(F)(F)F)C2=CC=CC=C2F",
"C1CC(C(=O)NC1)NC(=O)NC2=C(C=C(C=C2)C(F)(F)F)F",
"C1CN(CCN1C=O)C(=O... | [
0.06863496452569962,
0.05934019759297371,
0.05368659645318985,
0.05154953896999359,
0.05132302641868591,
0.050256483256816864,
0.049135059118270874,
0.04751695320010185,
0.04476660117506981,
0.04294255003333092,
0.04265179485082626,
0.04227418825030327,
0.04126434028148651,
0.0401845797896... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,239 | test | O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F | [M+FA]- | null | null | 364.09259 | 20 | null | null | 37 | 70 | 0.025065 | CC(C)(C(C(F)(F)F)NC(=O)C1=NC=C2N1C=CC=C2F)O | 0.077042 | [
"CC(C)(C(C(F)(F)F)NC(=O)C1=NC=C2N1C=CC=C2F)O",
"C1C2CC(C1NC3=C(C=C(C=N3)C(F)(F)F)F)N(C2)C(=O)O",
"C1CN(C(=O)C1NC(=O)NCC(F)(F)F)C2=CC=CC=C2F",
"C1CC2(CN(CC2(C1)F)C3=NC=CC(=N3)C(F)(F)F)C(=O)O",
"C1CN(C(=O)N1CC(=O)NCC(F)(F)F)C2=CC=CC=C2F",
"C1C(CN1)NC(=O)CC2=C(C=C(C=C2C(F)(F)F)F)C(=O)N",
"C1CN(CCN1)C2=C(C=... | [
0.0770421177148819,
0.06631121039390564,
0.0651722252368927,
0.061293959617614746,
0.05920345336198807,
0.054418954998254776,
0.054183363914489746,
0.05321091413497925,
0.053100090473890305,
0.05240257456898689,
0.05195574462413788,
0.050803352147340775,
0.04937994107604027,
0.046742320060... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,240 | test | O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F | [M+FA]- | null | null | 364.09259 | 60 | null | null | 4 | 70 | 0.100525 | C1CN(C(=O)N1CC(=O)NCC(F)(F)F)C2=CC=CC=C2F | 0.110099 | [
"C1CN(C(=O)N1CC(=O)NCC(F)(F)F)C2=CC=CC=C2F",
"C1CN(C(=O)N1CC(=O)NCC(F)(F)F)C2=CC=C(C=C2)F",
"COC(=O)C=C1CCNCC1C2=NC=C(C(=N2)F)C(F)(F)F",
"O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F",
"COC1=CC=CC=C1N2C(=NC=N2)COCC(C(F)F)(F)F",
"C1CN(C(=O)C1NC(=O)NCC(F)(F)F)C2=CC=CC=C2F",
"C1CN(CCN1C=O)C(=O)NC2=C(C=CC=C2F)C(F... | [
0.11009903252124786,
0.10329894721508026,
0.10275764018297195,
0.10052473843097687,
0.0993662029504776,
0.0992724597454071,
0.09562169760465622,
0.09149158000946045,
0.09090104699134827,
0.08785239607095718,
0.08496669679880142,
0.08297668397426605,
0.08219519257545471,
0.08197987079620361... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,241 | test | O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F | [M+H]+ | null | null | 320.10167 | 15 | null | null | 18 | 70 | 0.070733 | C1CN(CCN1)C2=C(C=C3C(=C2)OC(=N3)C(C(F)(F)F)O)F | 0.115987 | [
"C1CN(CCN1)C2=C(C=C3C(=C2)OC(=N3)C(C(F)(F)F)O)F",
"C1CN(C(=O)N1CC(=O)NCC(F)(F)F)C2=CC=CC=C2F",
"C1CC2(CN(CC2(C1)F)C3=NC=CC(=N3)C(F)(F)F)C(=O)O",
"C1C2CC(C1NC3=C(C=C(C=N3)C(F)(F)F)F)N(C2)C(=O)O",
"COC(=O)C=C1CCNCC1C2=NC=C(C(=N2)F)C(F)(F)F",
"CC(C)(C(C(F)(F)F)NC(=O)C1=NC=C2N1C=CC=C2F)O",
"COC1=CC=CC=C1N2C... | [
0.11598706245422363,
0.096803680062294,
0.09285280853509903,
0.09208162128925323,
0.09000235050916672,
0.0885269045829773,
0.08817370235919952,
0.08720660209655762,
0.08579562604427338,
0.08563315123319626,
0.0840531662106514,
0.08278364688158035,
0.08274192363023758,
0.0820574015378952,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,242 | test | O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F | [M+H]+ | null | null | 320.10167 | 15 | null | null | 17 | 70 | 0.07861 | C1CN(CCN1)C2=C(C=C3C(=C2)OC(=N3)C(C(F)(F)F)O)F | 0.114817 | [
"C1CN(CCN1)C2=C(C=C3C(=C2)OC(=N3)C(C(F)(F)F)O)F",
"C1CC2(CN(CC2(C1)F)C3=NC=CC(=N3)C(F)(F)F)C(=O)O",
"COC1=CC=CC=C1N2C(=NC=N2)COCC(C(F)F)(F)F",
"C1CN(C(=O)N1CC(=O)NCC(F)(F)F)C2=CC=CC=C2F",
"CCOC(=O)CN1C2=C(C(=N1)C)C(=CC(=N2)C(F)F)C(F)F",
"CC1=NN(C(=C1C(C(F)(F)F)(OC)F)C2=CC=CNC2=O)C",
"C1C2CC(C1NC3=C(C=C(... | [
0.1148172989487648,
0.09893327951431274,
0.09405981004238129,
0.09399104118347168,
0.09370970726013184,
0.09226861596107483,
0.09214655309915543,
0.09099089354276657,
0.09075125306844711,
0.08862283825874329,
0.08703520894050598,
0.08613592386245728,
0.08334492146968842,
0.0829416513442993... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,243 | test | O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F | [M+H]+ | null | null | 320.10167 | 20 | null | null | 3 | 70 | 0.105648 | CC1(C(=NN(C1=O)C)C2=CC(=CC(=C2)CF)C(F)(F)F)NO | 0.114956 | [
"CC1(C(=NN(C1=O)C)C2=CC(=CC(=C2)CF)C(F)(F)F)NO",
"COCN1C(=CC=N1)CNC2=CC(=C(C=C2)OC(F)(F)F)F",
"O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F",
"COCN1C=NC(=N1)C2=CC=C(C=C2)C(C(OC)(F)F)(F)F",
"C1CN(CCC1C(=O)NC2=CC(=CN=C2)F)C(=O)C(F)(F)F",
"CCCNCC1=C(C=C(C=C1F)C2=NOC(=N2)C(F)(F)F)O",
"C1CN(CC(=O)N1)C(=O)CNC2=CC(=... | [
0.114956334233284,
0.10856417566537857,
0.10564833879470825,
0.10022751986980438,
0.09874752908945084,
0.09791531413793564,
0.09658891707658768,
0.09545283764600754,
0.09455357491970062,
0.0944584533572197,
0.09433060884475708,
0.09405417740345001,
0.09153467416763306,
0.09122738987207413,... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,244 | test | O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F | [M+H]+ | null | null | 320.10167 | 60 | null | null | 11 | 70 | 0.075262 | C1CN(C(=O)N1CC(=O)NCC(F)(F)F)C2=CC=CC=C2F | 0.097629 | [
"C1CN(C(=O)N1CC(=O)NCC(F)(F)F)C2=CC=CC=C2F",
"C1CN(CCN1)C2=C(C=C3C(=C2)OC(=N3)C(C(F)(F)F)O)F",
"C1CN(C(=O)C1NC(=O)NCC(F)(F)F)C2=CC=CC=C2F",
"C1CN(C(=O)N1CC(=O)NCC(F)(F)F)C2=CC=C(C=C2)F",
"COC(=O)C=C1CCNCC1C2=NC=C(C(=N2)F)C(F)(F)F",
"COC1=CC=CC=C1N2C(=NC=N2)COCC(C(F)F)(F)F",
"CC(C)(C(C(F)(F)F)NC(=O)C1=NC... | [
0.0976293608546257,
0.0898984894156456,
0.085906982421875,
0.08334013819694519,
0.08311048150062561,
0.08102836459875107,
0.07938619703054428,
0.07802028208971024,
0.07700145244598389,
0.0755036473274231,
0.07526201754808426,
0.07367463409900665,
0.07335689663887024,
0.06908068805932999,
... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,245 | test | O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F | [M+H]+ | null | null | 320.10167 | 15 | null | null | 3 | 70 | 0.097538 | CC1(C(=NN(C1=O)C)C2=CC(=CC(=C2)CF)C(F)(F)F)NO | 0.113169 | [
"CC1(C(=NN(C1=O)C)C2=CC(=CC(=C2)CF)C(F)(F)F)NO",
"COCN1C=NC(=N1)C2=CC=C(C=C2)C(C(OC)(F)F)(F)F",
"O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F",
"C1CC2(CN(CC2(C1)F)C3=NC=CC(=N3)C(F)(F)F)C(=O)O",
"COCN1C(=CC=N1)CNC2=CC(=C(C=C2)OC(F)(F)F)F",
"COC1=CC=CC=C1N2C(=NC=N2)COCC(C(F)F)(F)F",
"C1CN(CCC1C(=O)NC2=CC(=CN=C2... | [
0.11316939443349838,
0.09925913065671921,
0.09753820300102234,
0.0952409952878952,
0.09517385065555573,
0.09445056319236755,
0.09322608262300491,
0.09239755570888519,
0.0914740264415741,
0.09080852568149567,
0.08945383131504059,
0.08889953792095184,
0.08866406977176666,
0.08689991384744644... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
507,246 | test | CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 | [M+H]+ | null | null | 384.04309 | 20 | null | null | 45 | 64 | 0.079582 | COC(=O)C(=NNC1=CC=C(C=C1)S(=O)(=O)N)C(=O)NC2=NC=CS2 | 0.14816 | [
"COC(=O)C(=NNC1=CC=C(C=C1)S(=O)(=O)N)C(=O)NC2=NC=CS2",
"CON=C(C1=CC=CC=C1OC2=NC=NC(=S)N2)C(=O)NS(=O)(=O)C",
"CC(=O)NC1C(=C(N2C(S1)CC2=O)C(=O)O)C3=NN=C(S3)NC(=O)C",
"CON=C(C1=NC(=N)SC1)C(=O)NC2C3N(C2=O)C(=CCS3)C(=O)O",
"CC1=C(N2C(C(C2=O)NC(=O)C(C3=CSC(=N3)N)N=O)SC1)C(=O)O",
"CC1C=C(N2C(S1)C(C2=O)NC(=O)C(=N... | [
0.14816026389598846,
0.14078675210475922,
0.12382238358259201,
0.12182410806417465,
0.12129831314086914,
0.12014422565698624,
0.11789236962795258,
0.11714102327823639,
0.11689213663339615,
0.11649170517921448,
0.1163838803768158,
0.11418710649013519,
0.1121322512626648,
0.11148553341627121... | ultrams_codebook | UltraMS codebook | spectrum-encoder-to-ChemBERTa cosine | 0 | score descending, then frozen candidate position ascending | 1 |
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