smiles
stringlengths 17
205
| selfies
stringlengths 68
668
| target
float64 1.39
5.02
|
|---|---|---|
CC(C)c1nc2ccc(-c3ccc(F)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1 | [C][C][Branch1][C][C][C][=N][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][=N][C][=Branch1][C][=O][N][Ring2][Ring1][C][C][C@H1][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][=Branch2] | 3.418054 |
Cn1c(=O)c2c(ncn2C)n(C)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][N][=C][N][Ring1][Branch1][C][N][Branch1][C][C][C][Ring1][N][=O] | 1.386294 |
Cn1c(=O)c2[nH]cnc2n(C)c1=O | [C][N][C][=Branch1][C][=O][C][NH1][C][=N][C][=Ring1][Branch1][N][Branch1][C][C][C][Ring1][O][=O] | 1.909543 |
O=C(c1ccccc1)N1CCC2(CCN(Cc3cccc(Cl)c3)CC2)CC1 | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][=Branch1][C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=C][C][C][Ring2][Ring1][Ring1] | 1.386294 |
Cc1cccc(CN2CCC3(CC2)CCN(C(=O)c2ccccc2)CC3)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][P][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][=C][Ring2][Ring1][#Branch2] | 2.415914 |
O=c1cc(-c2cccnc2)[nH]c2cc(C(O)c3ccccc3)ccc12 | [O][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][NH1][C][=C][C][Branch1][=N][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Branch2][Ring1][=C] | 3.850148 |
O=c1cc(-c2cccnc2)[nH]c2cc(Cc3ccccc3)ccc12 | [O][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][NH1][C][=C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][#Branch1][Ring1][=N] | 3.931826 |
COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)[C@@H]2COCCN2)c1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][=N][N][Ring1][#C][C][C][=C][C][=C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C@@H1][C][O][C][C][N][Ring1][=Branch1][=C][Ring1][S] | 3.295837 |
COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)[C@H]2COCCN2)c1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][=N][N][Ring1][#C][C][C][=C][C][=C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C@H1][C][O][C][C][N][Ring1][=Branch1][=C][Ring1][S] | 3.367296 |
C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1 | [C][N+1][Branch1][C][C][C][C][C][Branch2][Ring1][O][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1][C][Ring2][Ring1][=Branch1] | 4.521789 |
CC(C(=O)O[C@@H]1CC[N+](C)(C)C1)(c1ccccc1)C1CCCC1 | [C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][O][C@@H1][C][C][N+1][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1] | 4.787492 |
C[C@H]1CN(Cc2cc(Cl)ccc2CC(=O)O)CCN1S(=O)(=O)Cc1ccccc1 | [C][C@H1][C][N][Branch2][Ring1][Ring1][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][O][C][C][N][Ring2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 2.302585 |
O=C(O)COc1ccc(Cl)cc1CN1CCN(S(=O)(=O)Cc2ccccc2)CC1 | [O][=C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][C][C][N][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S] | 2.302585 |
NCCCCN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21 | [N][C][C][C][C][N][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C@H1][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#Branch2] | 3.450305 |
NCCCCN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21 | [N][C][C][C][C][N][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#Branch2] | 3.456947 |
O=C(O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl | [O][=C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][Branch1][C][Cl][=C][Ring1][=C][Cl] | 4.127134 |
CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1 | [C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][=N] | 2.833213 |
C[C@@](C(=O)O[C@H]1C[N+]2(CC(=O)Nc3ccccc3)CCC1CC2)(c1ccccc1)N1CCCCC1 | [C][C@@][Branch2][Ring2][C][C][=Branch1][C][=O][O][C@H1][C][N+1][Branch1][#C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][S][C][C][Ring1][S][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1] | 4.174387 |
C[C@@](C(=O)O[C@H]1C[N+]2(CC(=O)Nc3cccc(F)c3)CCC1CC2)(c1ccccc1)N1CCCCC1 | [C][C@@][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][O][C@H1][C][N+1][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][C][Ring1][P][C][C][Ring1][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1] | 4.219508 |
CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O | [C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][C][C@H1][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][O] | 1.479329 |
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O | [C][C][Branch1][C][C][S][C@@H1][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][P][C@H1][Ring2][Ring1][Branch1][C][=Branch1][C][=O][O] | 1.386294 |
Cc1cc(NS(=O)(=O)c2ccc(Cl)cc2)no1 | [C][C][=C][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][O][Ring1][S] | 2.252344 |
Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1 | [C][C][=C][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][=N][O][Ring1][S] | 1.386294 |
C[C@@](C(=O)O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2)(c1ccccc1)N1CCCCC1 | [C][C@@][Branch2][Ring1][=C][C][=Branch1][C][=O][O][C@H1][C][N+1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][=C][C][C][Ring1][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1] | 4.343805 |
C[C@@](C(=O)O[C@H]1C[N+]2(CCc3ccccc3F)CCC1CC2)(c1ccccc1)N1CCCCC1 | [C][C@@][Branch2][Ring1][#C][C][=Branch1][C][=O][O][C@H1][C][N+1][Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][C][Ring1][#C][C][C][Ring1][#C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1] | 4.875197 |
O=C(Nc1nc2ccccc2[nH]1)c1ccccc1 | [O][=C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | 5.01728 |
O=C(Nc1nc2ccccc2n1CCCO)c1cccc([N+](=O)[O-])c1 | [O][=C][Branch2][Ring1][Ring1][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][O][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2] | 4.455626 |
CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][#Branch2][C][Branch1][C][O][C][C][C][N][C][C][C][Branch2][Ring1][#Branch1][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#C] | 4.478473 |
CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 | [C][C][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring2][#Branch2][C][Branch1][C][O][C][C][C][N][C][C][C][Branch2][Ring1][#Branch1][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#C] | 1.386294 |
COc1cccc2sc(NC(=O)c3ccccc3)nc12 | [C][O][C][=C][C][=C][C][S][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring2][Ring1][C][=Ring1][=C] | 2.833213 |
O=C(Nc1nc2ccccc2s1)c1ccccc1 | [O][=C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | 4.183118 |
NCCc1ccc(O)c2nc(O)sc12 | [N][C][C][C][=C][C][=C][Branch1][C][O][C][N][=C][Branch1][C][O][S][C][Ring1][O][=Ring1][=Branch1] | 5.01728 |
CCOc1ccc2nc(N)sc2c1 | [C][C][O][C][=C][C][=C][N][=C][Branch1][C][N][S][C][Ring1][=Branch1][=C][Ring1][#Branch2] | 4.31922 |
O=C(Nc1ccccc1F)NC1N=C(c2ccccc2)c2ccccc2NC1=O | [O][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][P][=O] | 2.846071 |
O=C(Nc1ccccc1F)N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O | [O][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C@H1][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][P][=O] | 2.314514 |
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(-c2ccc(C(F)(F)F)cc2)cc1 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=C][Branch1][S][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][C][Ring1][=C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][Ring1][S] | 2.587764 |
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(-c2ccccc2)cc1 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=C][Branch1][S][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][C][Ring1][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N] | 4.774829 |
Cc1ccc2cc(C)c3nnc(SCC(=O)N4CCN(C(=O)c5ccco5)CC4)n3c2c1 | [C][C][=C][C][=C][C][=C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][N][S][C][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N][N][Ring2][Ring1][=Branch1][C][Ring2][Ring1][O][=C][Ring2][Ring1][#C] | 4.478473 |
Cc1cc2cc(C)c3nnc(SCC(=O)N4CCN(C(=O)c5ccco5)CC4)n3c2cc1C | [C][C][=C][C][C][=C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][N][S][C][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N][N][Ring2][Ring1][=Branch1][C][=Ring2][Ring1][O][C][=C][Ring2][Ring1][#C][C] | 4.06971 |
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1 | [C][C][C@@][Branch1][C][O][C][=Branch1][C][=O][O][C][C][=C][Ring1][Branch2][C][=C][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C][C][=C][C][=C][Branch1][#Branch1][C][N][Branch1][C][C][C][C][Branch1][C][O][=C][C][=C][Ring1][O][N][=C][Ring1][#C][Ring2][Ring1][Ring2] | 1.444563 |
CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC | [C][C][C][=C][C][=Branch1][#C][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][O][Ring1][#Branch1][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][Ring1][#Branch1][C][Ring2][Ring1][C][C][O][C][=Branch1][C][=O][C@][Ring1][O][Branch1][C][O][C][C] | 3.218476 |
CCS(=O)(=O)Nc1cccc2c1c(Oc1ccc(Cl)cc1)c(C)n2CC(=O)O | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Branch1][C][C][N][Ring1][=C][C][C][=Branch1][C][=O][O] | 1.386294 |
CCS(=O)(=O)c1ccc(Oc2c(C)n(CC(=O)O)c3ccc(C(F)(F)F)cc23)cc1 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Branch1][O][C][=C][Branch1][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][C][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch2] | 1.386294 |
Oc1nc2c(O)ccc(CCNCCCOCCOCCc3ccccc3)c2s1 | [O][C][=N][C][=C][Branch1][C][O][C][=C][C][Branch2][Ring1][Branch1][C][C][N][C][C][C][O][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch2][S][Ring2][Ring1][N] | 4.976734 |
CN(CCCOCCOCCc1ccccc1)CCc1ccc(O)c2nc(O)sc12 | [C][N][Branch2][Ring1][C][C][C][C][O][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][N][=C][Branch1][C][O][S][C][Ring1][O][=Ring1][=Branch1] | 5.01728 |
CS(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)cc1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][C][=C][N][=C][Branch1][C][N][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | 2.998229 |
CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)cc1 | [C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][C][=C][N][=C][Branch1][C][N][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | 3.08603 |
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)C(=O)C2 | [C][C][Branch1][C][C][C@@H1][C][C][C@@][Ring1][=Branch1][Branch2][Ring2][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][C][C][Ring1][S][C][=Branch1][C][=O][C][Ring2][Ring1][O] | 4.955827 |
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ccc(C#N)cn3)CC1)C(=O)C2 | [C][C][Branch1][C][C][C@@H1][C][C][C@@][Ring1][=Branch1][Branch2][Ring1][#C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][C][C][Ring1][=C][C][=Branch1][C][=O][C][Ring2][Ring1][=Branch2] | 5.01728 |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O] | 1.386294 |
COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | [C][O][C][=N][C][Branch1][C][N][=N][C][=C][Ring1][#Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O] | 2.439735 |
CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21 | [C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][C][C@H1][Branch1][C][O][C][=C][C][=C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][C][C][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][C@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1] | 3.33149 |
CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21 | [C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][C][C@@H1][Branch1][C][C][C][=C][C][=C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][C][C][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][C@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1] | 3.856087 |
COc1ccnc(CCc2nc3cc(Br)cnc3[nH]2)c1 | [C][O][C][=C][C][=N][C][Branch2][Ring1][Ring1][C][C][C][=N][C][=C][C][Branch1][C][Br][=C][N][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][=C][Ring2][Ring1][C] | 3.401197 |
COc1ccnc(CCc2nc3cccnc3[nH]2)c1 | [C][O][C][=C][C][=N][C][Branch1][S][C][C][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][Ring1][P] | 2.990217 |
O=C(Nc1cccc(-c2nnn[nH]2)c1)c1cc(O)cc(C(F)(F)F)c1 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][Branch2][C][=N][N][=N][NH1][Ring1][Branch1][=C][Ring1][O][C][=C][C][Branch1][C][O][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O] | 3.418054 |
Nc1cc(C(=O)Nc2cccc(-c3nnn[nH]3)c2)cc(C(F)(F)F)c1 | [N][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][C][=N][N][=N][NH1][Ring1][Branch1][=C][Ring1][O][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][Branch2] | 3.196221 |
Oc1nc2c(O)ccc(CCNCCCCCCOCCc3ccccc3)c2s1 | [O][C][=N][C][=C][Branch1][C][O][C][=C][C][Branch2][Ring1][Branch1][C][C][N][C][C][C][C][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch2][S][Ring2][Ring1][N] | 4.488636 |
CC(C)(CCCCCOCCc1ccccc1)NCCc1ccc(O)c2nc(O)sc12 | [C][C][Branch1][C][C][Branch1][P][C][C][C][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][=C][C][=C][Branch1][C][O][C][N][=C][Branch1][C][O][S][C][Ring1][O][=Ring1][=Branch1] | 4.543614 |
Cc1cc(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)nn1C[C@H](O)CN | [C][C][=C][C][Branch2][Ring2][C][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][C][C][C][C][Ring1][Branch2][=C][Ring2][Ring1][Ring1][=N][N][Ring2][Ring1][Branch2][C][C@H1][Branch1][C][O][C][N] | 1.386294 |
Cc1cc(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)n[nH]1 | [C][C][=C][C][Branch2][Ring2][C][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][C][C][C][C][Ring1][Branch2][=C][Ring2][Ring1][Ring1][=N][NH1][Ring2][Ring1][Branch2] | 4.060443 |
COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1 | [C][O][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2] | 4.927254 |
Clc1ccccc1CN1CCc2sccc2C1 | [Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2] | 5.01728 |
O=C(Nc1ccc(CCO)cc1)c1cc2cc(Cl)ccc2[nH]1 | [O][=C][Branch1][#C][N][C][=C][C][=C][Branch1][Ring2][C][C][O][C][=C][Ring1][=Branch2][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2] | 4.160444 |
O=C(Nc1cccc(CCO)c1)c1cc2cc(Cl)ccc2[nH]1 | [O][=C][Branch1][#C][N][C][=C][C][=C][C][Branch1][Ring2][C][C][O][=C][Ring1][=Branch2][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2] | 5.01728 |
COc1cc(Nc2nc3c(cc2F)ncn3[C@@H](CO)c2ccc(F)cn2)n[nH]1 | [C][O][C][=C][C][Branch2][Ring2][C][N][C][=N][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][N][=C][N][Ring1][Branch2][C@@H1][Branch1][Ring1][C][O][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][=N][NH1][Ring2][Ring1][#Branch2] | 3.351307 |
CCOc1cc(Nc2nc3c(cc2F)ncn3[C@@H](CO)c2ccc(F)cn2)n[nH]1 | [C][C][O][C][=C][C][Branch2][Ring2][C][N][C][=N][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][N][=C][N][Ring1][Branch2][C@@H1][Branch1][Ring1][C][O][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][=N][NH1][Ring2][Ring1][#Branch2] | 3.440418 |
COc1ccc2nc(C)cc(OCC(=O)NCc3ccccc3)c2c1 | [C][O][C][=C][C][=C][N][=C][Branch1][C][C][C][=C][Branch1][P][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] | 4.79769 |
Cc1cc(OCC(=O)NCc2ccccc2)c2cc(Br)ccc2n1 | [C][C][=C][C][Branch1][P][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Branch1][C][Br][C][=C][C][Ring1][#Branch1][=N][Ring2][Ring1][#Branch1] | 3.956805 |
CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1ccc(C)cc1 | [C][C][=Branch1][C][=O][N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][Ring1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | 3.462606 |
COc1ccc(C2CC(c3ccc(Br)cc3)=NN2C(C)=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=N][N][Ring1][N][C][Branch1][C][C][=O][C][=C][Ring2][Ring1][Branch1] | 2.867899 |
CN(C)CCCN1c2ccccc2CCc2ccccc21 | [C][N][Branch1][C][C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C] | 5.01728 |
CNCCCN1c2ccccc2CCc2ccccc21 | [C][N][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C] | 5.01728 |
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-] | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1] | 5.01728 |
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][N][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2] | 4.330733 |
Cc1cccc2c(O)nc(-c3ccc(C(F)(F)F)cc3)nc12 | [C][C][=C][C][=C][C][=C][Branch1][C][O][N][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][=C][Ring2][Ring1][Branch1][Ring1][P] | 3.843958 |
COc1ccc(-c2nc(O)c3ccccc3n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][=N][C][Branch1][C][O][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][O][C][=C][Ring1][P] | 5.01728 |
C[C@@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@]2(N1)C(=O)Nc1ccc(Cl)cc12 | [C][C@@H1][C][C][=C][Branch2][Ring1][C][NH1][C][=C][C][Branch1][C][Cl][=C][Branch1][C][F][C][=C][Ring1][O][Ring1][Branch2][C@][Branch1][Ring2][N][Ring1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][N] | 2.109 |
C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc12 | [C][C@H1][C][C][=C][Branch2][Ring1][C][NH1][C][=C][C][Branch1][C][Cl][=C][Branch1][C][F][C][=C][Ring1][O][Ring1][Branch2][C@@][Branch1][Ring2][N][Ring1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][N] | 2.273156 |
Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C2CCN(CC(F)(F)F)CC2)cc1 | [C][C][=C][C][=C][Branch2][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][=N][N][Ring1][#C][C][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][O][C][=C][Ring2][Ring2][Ring2] | 1.386294 |
Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C2CCN(C)CC2)cc1 | [C][C][=C][C][=C][Branch2][Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][=N][N][Ring1][#C][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][S] | 1.386294 |
C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCO)(c2ccc(F)cc2)OC1=O | [C][C@@H1][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][Ring1][=C][N][C][C][C@][Branch1][Ring2][C][C][O][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][Ring1][S][=O] | 1.386294 |
C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@@](CCO)(c2ccc(F)cc2)OC1=O | [C][C@@H1][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][Ring1][=C][N][C][C][C@@][Branch1][Ring2][C][C][O][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][Ring1][S][=O] | 4.183118 |
COc1ccccc1CCNCc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][C][=C][C][=C][Branch2][Ring1][N][C][C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][NH1][C][=Branch1][C][=O][S][C][Ring1][O][=Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1] | 3.401197 |
O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3ccc(CNCCc4ccccc4F)cc3)c2s1 | [O][=C][NH1][C][=C][Branch1][C][O][C][=C][C][Branch2][Ring1][S][C@@H1][Branch1][C][O][C][N][C][C][C][=C][C][=C][Branch1][=C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring1][P][=C][Ring2][Ring1][=C][S][Ring2][Ring1][P] | 2.70805 |
Cc1cc(CCC[N+]23CCC(CC2)[C@@H](OC(=O)[C@](C)(c2ccccc2)N2CCCCC2)C3)ccn1 | [C][C][=C][C][Branch2][Ring2][P][C][C][C][N+1][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C@@H1][Branch2][Ring1][N][O][C][=Branch1][C][=O][C@][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][=Branch2][=C][C][=N][Ring2][Ring2][C] | 3.613078 |
C[C@@](C(=O)O[C@H]1C[N+]2(CCCc3ccncc3)CCC1CC2)(c1ccccc1)N1CCCCC1 | [C][C@@][Branch2][Ring1][#C][C][=Branch1][C][=O][O][C@H1][C][N+1][Branch1][N][C][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][C][Ring1][#C][C][C][Ring1][#C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1] | 4.418841 |
C[C@H](CO)n1ccc2c(NC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cccc2c1=O | [C][C@H1][Branch1][Ring1][C][O][N][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][=C][C][=C][Ring2][Ring1][Branch1][C][Ring2][Ring1][=Branch2][=O] | 3.401197 |
O=C(Cc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2c(=O)n(CCO)ccc12 | [O][=C][Branch2][Ring1][#Branch1][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][N][C][=C][C][=C][C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][=C][C][Ring1][=C][=Ring1][#Branch2] | 2.484907 |
COc1cc(NC(=O)c2ccccn2)ccc1Cl | [C][O][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][=C][Ring1][#C][Cl] | 5.01728 |
O=C(Nc1cccc(Cl)c1)c1ccccn1 | [O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] | 5.01728 |
C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1 | [C][#C][C][=C][C][=C][C][Branch2][Ring1][#C][N][C][=N][C][=N][C][=C][C][Branch1][=Branch1][O][C][C][O][C][=C][Branch1][=Branch1][O][C][C][O][C][C][=C][Ring2][Ring1][Ring2][Ring1][S][=C][Ring2][Ring1][O] | 2.376764 |
C=CC(=O)Nc1ccc2ncnc(Nc3cccc(C)c3)c2c1 | [C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][N][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Ring1][=C][=C][Ring2][Ring1][C] | 5.01728 |
CS(=O)(=O)Nc1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc(O)c3nc(O)sc23)cc1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][=Branch1][C][C][O][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][C][C][=C][C][=C][Branch1][C][O][C][N][=C][Branch1][C][O][S][C][Ring1][O][=Ring1][=Branch1][C][=C][Ring2][Ring1][#C] | 4.663439 |
O=S(=O)(CCCOCCc1ccccc1)CCNCCc1ccc(O)c2nc(O)sc12 | [O][=S][=Branch1][C][=O][Branch1][#C][C][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][C][C][=C][C][=C][Branch1][C][O][C][N][=C][Branch1][C][O][S][C][Ring1][O][=Ring1][=Branch1] | 4.521789 |
CCOc1ccc(NC(=O)CCc2c(C)nc3nc(C)nn3c2C)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][C][=N][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=Ring1][O][C][C][=C][Ring2][Ring1][#Branch1] | 1.642873 |
COc1ccc(NC(=O)CCc2c(C)nc3nc(C)nn3c2C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][C][=N][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=Ring1][O][C][C][=C][Ring2][Ring1][#Branch1] | 1.408545 |
O=C(c1ccccc1)N1CCN(Cc2ccccc2)CC1 | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N] | 5.01728 |
O=C(O)COc1ccc(C(F)(F)F)cc1CN1CCN(C(=O)c2ccccc2)CC1 | [O][=C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C] | 1.386294 |
COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(C)=O)c1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][=N][N][Ring1][#C][C][C][=C][C][=C][C][Branch1][Branch2][C][N][C][Branch1][C][C][=O][=C][Ring1][O] | 2.639057 |