smiles
stringlengths 19
139
| selfies
stringlengths 66
555
| target
float64 -2.88
2.31
|
|---|---|---|
CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1)C(=O)NC1CCCCC1 | [C][C][Branch2][Branch1][C][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | -0.980141 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(-n3nccn3)c2)CCCCC1 | [C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][N][N][=C][C][=N][Ring1][Branch1][=C][Ring1][O][C][C][C][C][C][Ring1][P] | -0.971863 |
CN1C(=O)CC(C)(C2CC2c2cccc(-c3ccsc3)c2)N=C1N | [C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=C][Ring1][O][N][=C][Ring2][Ring1][=Branch1][N] | -0.963366 |
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2nc3ccccc3c(=O)[nH]2)=N1 | [C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][#C][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O][=N][Ring2][Ring1][S] | -0.95153 |
Cc1cnc(C(=O)Nc2cccc(C3(C)N=C(N)CN(C)C3=O)c2)cn1 | [C][C][=C][N][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][Branch1][C][C][N][=C][Branch1][C][N][C][N][Branch1][C][C][C][Ring1][=Branch2][=O][=C][Ring1][S][C][=N][Ring2][Ring1][=Branch2] | -0.944716 |
COC(COc1ccccc1)CC(O)C(COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1 | [C][O][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][O][C][Branch1][P][C][O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch1] | -0.917167 |
CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4ccncc4)cc32)N=C1N | [C][N][C][=Branch1][C][=O][C][Branch2][Ring1][#C][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][N][Ring2][Ring1][C][N][=C][Ring2][Ring1][#Branch1][N] | -0.905537 |
Cc1cccc(Cc2cc(CC3CS(=O)(=O)CC([NH2+]Cc4cccc(C(C)C)c4)C3O)ccc2O)c1 | [C][C][=C][C][=C][C][Branch2][Branch1][Ring2][C][C][=C][C][Branch2][Ring2][=Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][C][Ring2][Ring1][Ring1][O][=C][C][=C][Ring2][Ring1][O][O][=C][Ring2][Ring2][Ring1] | -0.901912 |
CN1C(=O)CC(C)(C2CC2c2cccc(-c3cccs3)c2)N=C1N | [C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][O][N][=C][Ring2][Ring1][=Branch1][N] | -0.896663 |
CC1CC2(CC[NH+]1Cc1ccc3[nH]ccc3c1)CN(C)S(=O)(=O)N2c1cccc(F)c1 | [C][C][C][C][Branch2][Ring1][Ring2][C][C][NH1+1][Ring1][=Branch1][C][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring2][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | -0.896663 |
CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(NS(=O)(=O)Cc2ccccc2)c1)C(=O)NC1CCCCC1 | [C][C][Branch2][Branch1][Ring2][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][P][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | -0.863235 |
CCCCNC(=O)NCc1ccc(CN2C(=N)NC(C)(CC3CCCCC3)C2=O)cc1 | [C][C][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=N][N][C][Branch1][C][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][=C][=O][C][=C][Ring2][Ring1][=Branch1] | -0.832465 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CC[NH2+]CC1 | [C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][NH2+1][C][C][Ring1][S] | -0.812489 |
CC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc2ccccc12 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C@H1][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | -0.810422 |
CS(=O)(=O)N(c1ccccc1)c1ccnc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)c1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=N][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][Ring2][Ring1][S] | -0.803434 |
CN1C(=O)CC(C)(C2CC2c2cccc(CCc3ccccc3)c2)N=C1N | [C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch2][Ring1][#Branch2][C][C][C][Ring1][Ring1][C][=C][C][=C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][N][=C][Ring2][Ring1][=Branch2][N] | -0.760425 |
NC1=NC2(CCc3ccc(NC(=O)c4ccc(Cl)cn4)cc32)CS1 | [N][C][=N][C][Branch2][Ring1][S][C][C][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][=C][Ring1][S][Ring2][Ring1][Ring1][C][S][Ring2][Ring1][#Branch1] | -0.760425 |
CC(C)Oc1cccc(C[NH+]2CCC3(CC2C)CN(c2ccncc2)S(=O)(=O)N3c2cccc(F)c2)c1 | [C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch2][Ring2][=C][C][NH1+1][C][C][C][Branch1][=Branch1][C][C][Ring1][=Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][S][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring2][Ring1][P] | -0.760425 |
O=C(C1C[NH2+]CC12CCCc1ccccc12)N1CCC(c2ccccc2)CC1 | [O][=C][Branch2][Ring1][Branch1][C][C][NH2+1][C][C][Ring1][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] | -0.760425 |
CS(=O)(=O)c1ccc(-c2ccccc2C2C[NH2+]CC2C(=O)N2CCOCC2c2ccccc2)cc1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][NH2+1][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#C] | -0.760425 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C3COCCO3)c2)CC1 | [C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][C][O][C][C][O][Ring1][=Branch1][=C][Ring1][N][C][C][Ring1][#C] | -0.760425 |
CS(=O)(=O)N(c1ccccc1)c1cccc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)n1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=N][Ring2][Ring1][S] | -0.729089 |
COc1cccc(-c2cccc(C3(C)N=C(C)C(N)=N3)c2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][C][Branch1][C][C][N][=C][Branch1][C][C][C][Branch1][C][N][=N][Ring1][Branch2][=C][Ring1][=C][=C][Ring2][Ring1][Ring2] | -0.717315 |
Nc1cccc(Cn2c(-c3ccccc3)ccc2-c2ccc(C(=O)NC3CCC3)cc2)n1 | [N][C][=C][C][=C][C][Branch2][Ring2][Branch2][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][O][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring2][C][=C][Ring1][=N][=N][Ring2][Ring1][#C] | -0.707957 |
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2n[nH]c(=O)[nH]2)=N1 | [C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][Branch2][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][NH1][C][=Branch1][C][=O][NH1][Ring1][=Branch1][=N][Ring2][Ring1][O] | -0.705095 |
COc1ccc(C2(c3cccc(-c4cccnc4)c3)CC(OC)C(N)=N2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][C][C][Branch1][Ring1][O][C][C][Branch1][C][N][=N][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2] | -0.688384 |
COc1cccc(-c2cccc(C3(C)COCC(N)=N3)c2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=C][C][=C][C][Branch1][#C][C][Branch1][C][C][C][O][C][C][Branch1][C][N][=N][Ring1][Branch2][=C][Ring1][=C][=C][Ring2][Ring1][Ring2] | -0.688384 |
CC(C)Oc1cccc(C[NH+]2CCC3(CC2C)CN(c2cccnc2)S(=O)(=O)N3c2cccc(F)c2)c1 | [C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch2][Ring2][=C][C][NH1+1][C][C][C][Branch1][=Branch1][C][C][Ring1][=Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][S][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring2][Ring1][P] | -0.678135 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2csc(CC(C)(C)C)n2)CC1 | [C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][S][C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][#Branch2][C][C][Ring1][=N] | -0.672885 |
COc1cccc(-c2cccc(C3(C4CCOCC4)N=C(C)C(N)=N3)c2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][Ring2][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][N][=C][Branch1][C][C][C][Branch1][C][N][=N][Ring1][=N][=C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=Branch2] | -0.667549 |
CCCCNC(=O)NCc1ccc(CN2C(=N)NC(CCC3CCCCC3)(CC(C)C)C2=O)cc1 | [C][C][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring2][C][C][N][C][=Branch1][C][=N][N][C][Branch1][O][C][C][C][C][C][C][C][C][Ring1][=Branch1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][C][=O][C][=C][Ring2][Ring1][#Branch2] | -0.667549 |
CN1C(=O)CC(C)(C2CC2c2cccc(/C=C/c3ccccc3)c2)N=C1N | [C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch2][Ring1][#Branch2][C][C][C][Ring1][Ring1][C][=C][C][=C][C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][N][=C][Ring2][Ring1][=Branch2][N] | -0.656604 |
CCCCNC(=O)C(C)CC(O)C(Cc1ccccc1)NC(=O)C1CCCC(C2(NC(C)=O)CCCC2)C1 | [C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][Branch1][S][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][C][C][C][Ring1][=Branch2][C][Ring1][#C] | -0.633534 |
CN1C(=O)C(c2ccccc2)(c2ccncc2)N=C1N | [C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][C][N] | -0.631133 |
CC1=NC(Cc2ccccc2)(c2cccc(-c3cncnc3)c2)N=C1N | [C][C][=N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Ring2][Ring1][Branch2][N] | -0.62135 |
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2cscc2C2CC2)C(=O)[O-])=N1 | [C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][#Branch1][N][C][Branch1][=C][C][C][=C][S][C][=C][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][O-1][=N][Ring2][Ring1][#Branch2] | -0.599519 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(C(C)(C)C)ncn2)CCCCC1 | [C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][C][=N][Ring1][#Branch2][C][C][C][C][C][Ring1][S] | -0.599519 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(N3CC4CC3CO4)c2)CC1 | [C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][N][N][C][C][C][C][Ring1][Branch1][C][O][Ring1][Branch1][=C][Ring1][=N][C][C][Ring1][S] | -0.595508 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(-n3cccn3)c2)CCOC1 | [C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O][C][C][O][C][Ring1][S] | -0.595508 |
CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4ccccn4)cc32)N=C1N | [C][N][C][=Branch1][C][=O][C][Branch2][Ring1][#C][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][N][Ring2][Ring1][C][N][=C][Ring2][Ring1][#Branch1][N] | -0.590492 |
CC(C)Oc1cccc(C[NH+]2CCC3(CC2C)CN(c2nccs2)S(=O)(=O)N3c2cccc(F)c2)c1 | [C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch2][Ring2][=N][C][NH1+1][C][C][C][Branch1][=Branch1][C][C][Ring1][=Branch1][C][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][#C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring2][Ring1][S] | -0.567417 |
CCCCNC(=O)NCc1ccc(CN2C(=N)NC(CC3CCCCC3)(CC3CCCCC3)C2=O)cc1 | [C][C][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring2][Ring2][C][N][C][=Branch1][C][=N][N][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][Ring2][=O][C][=C][Ring2][Ring1][N] | -0.552399 |
CC(NC(=O)c1cc(-c2noc(C(C)([NH3+])Cc3ccccc3)n2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 | [C][C][Branch2][Branch1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][#Branch2][C][=N][O][C][Branch1][P][C][Branch1][C][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][#C][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | -0.54619 |
CC1(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)COC(N)=N1 | [C][C][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][Ring1][S][C][O][C][Branch1][C][N][=N][Ring2][Ring1][=Branch1] | -0.539859 |
COc1cccc(-c2cccc(C3(C)CCSC(N)=N3)c2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=C][C][=C][C][Branch1][#C][C][Branch1][C][C][C][C][S][C][Branch1][C][N][=N][Ring1][Branch2][=C][Ring1][=C][=C][Ring2][Ring1][Ring2] | -0.536647 |
COc1cccc(-c2cccc(C3(C)CSCC(N)=N3)c2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=C][C][=C][C][Branch1][#C][C][Branch1][C][C][C][S][C][C][Branch1][C][N][=N][Ring1][Branch2][=C][Ring1][=C][=C][Ring2][Ring1][Ring2] | -0.536647 |
CC1(C)Cc2ccc(-c3cncc(Cl)c3)cc2C2(CSC(N)=N2)C1 | [C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][N][C][=C][N][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring1][=N][C][Branch1][#Branch2][C][S][C][Branch1][C][N][=N][Ring1][=Branch1][C][Ring2][Ring1][#Branch1] | -0.535677 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(N3CC4CCC3C4)c2)CC1 | [C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][N][N][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1][=C][Ring1][=N][C][C][Ring1][S] | -0.520088 |
COC(COCC1CC1)CC(O)C(COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1 | [C][O][C][Branch1][=Branch2][C][O][C][C][C][C][Ring1][Ring1][C][C][Branch1][C][O][C][Branch1][P][C][O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch1] | -0.513218 |
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2cscc2-c2ccncc2)C(=O)[O-])=N1 | [C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][#Branch2][N][C][Branch1][P][C][C][=C][S][C][=C][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][=N][Ring2][Ring1][=N] | -0.511478 |
CC(NC(=O)c1cc(-c2nc(C(C)([NH3+])Cc3ccccc3)no2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 | [C][C][Branch2][Branch1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][#Branch2][C][=N][C][Branch1][P][C][Branch1][C][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][#C][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | -0.507969 |
COc1ccc(COCC(CC(O)C(COc2cc(F)cc(F)c2)NC(=O)c2cc(N(C)CC3CC3C)nc(N(C)S(C)(=O)=O)c2)OC)cc1 | [C][O][C][=C][C][=C][Branch2][=Branch1][O][C][O][C][C][Branch2][=Branch1][C][C][C][Branch1][C][O][C][Branch1][P][C][O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][N][N][Branch1][C][C][C][C][C][C][Ring1][Ring1][C][=N][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Ring1][O][C][C][=C][Ring2][Ring2][S] | -0.502632 |
CC(C)Oc1cccc(C[NH+]2CCC3(CC2C)CN(c2ncco2)S(=O)(=O)N3c2cccc(F)c2)c1 | [C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch2][Ring2][=N][C][NH1+1][C][C][C][Branch1][=Branch1][C][C][Ring1][=Branch1][C][C][N][Branch1][Branch2][C][=N][C][=C][O][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][#C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring2][Ring1][S] | -0.484179 |
CC1CC2(CC[NH+]1Cc1cccc(-c3ccccc3Cl)c1)CNS(=O)(=O)N2c1cccc(F)c1 | [C][C][C][C][Branch2][Ring1][#Branch2][C][C][NH1+1][Ring1][=Branch1][C][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring1][=N][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring2][Ring1][Branch2][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | -0.484179 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C3CCCCO3)c2)CC1 | [C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][N][C][C][Ring1][#C] | -0.484179 |
CCCCC1CCN(C(C)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2Cc3ccccc3C[NH2+]2)C1=O | [C][C][C][C][C][C][C][N][Branch2][Ring2][=C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][Ring1][#Branch2][C][Ring2][Ring1][S][=O] | -0.464607 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(-n3ccnc3)c2)CCCCC1 | [C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=C][Ring1][O][C][C][C][C][C][Ring1][P] | -0.464607 |
CC(C)Oc1cccc(C[NH+]2CCC3(CC2C)CN(c2ncccn2)S(=O)(=O)N3c2cccc(F)c2)c1 | [C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch2][Ring2][=C][C][NH1+1][C][C][C][Branch1][=Branch1][C][C][Ring1][=Branch1][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][S][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring2][Ring1][P] | -0.443771 |
CCc1cn2c3c(ccc(C(=O)NC(COc4cc(F)cc(F)c4)C(O)CC(COCc4ccc(OC)cc4)OC)c13)N(C)S(=O)(=O)CC2 | [C][C][C][=C][N][C][=C][Branch2][Branch1][#C][C][=C][C][Branch2][Branch1][C][C][=Branch1][C][=O][N][C][Branch1][P][C][O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][C][Branch1][S][C][O][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][=C][Ring2][Ring2][Branch2][Ring2][Ring2][Branch1][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring2][=N] | -0.443771 |
CC1=NC(c2cccc(-c3cccnc3)c2)(C2CCCCC2)N=C1N | [C][C][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][=C][Ring2][Ring1][#Branch1][N] | -0.421497 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(N3CCNC3=O)c2)CCCCC1 | [C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][N][C][Ring1][Branch1][=O][=C][Ring1][N][C][C][C][C][C][Ring2][Ring1][C] | -0.421497 |
COc1cccc(C(=O)Nc2cccc(C3(C4CCCCC4)N=C(N)N(C)C3=O)c2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][=N][=O][=C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][=N] | -0.412139 |
CC1(C)Cc2ccc(-c3cncnc3)cc2C2(COC(N)=N2)C1 | [C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][N][C][Branch1][#Branch2][C][O][C][Branch1][C][N][=N][Ring1][=Branch1][C][Ring2][Ring1][=Branch1] | -0.409277 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(N3CCOC3=O)c2)CCCCC1 | [C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][Ring1][Branch1][=O][=C][Ring1][N][C][C][C][C][C][Ring2][Ring1][C] | -0.397572 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(N3CCOCC3=O)c2)CCCCC1 | [C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][N][C][C][O][C][C][Ring1][=Branch1][=O][=C][Ring1][=N][C][C][C][C][C][Ring2][Ring1][Ring1] | -0.397572 |
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2cscc2-c2cc[nH]n2)C(=O)[O-])=N1 | [C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][=Branch2][N][C][Branch1][S][C][C][=C][S][C][=C][Ring1][Branch1][C][C][=C][NH1][N][=Ring1][Branch1][C][=Branch1][C][=O][O-1][=N][Ring2][Ring1][N] | -0.387482 |
CNC(=O)c1cc(C(=O)NC(COCc2cc(F)cc(F)c2)C(O)CC(C)C(=O)NC(C(=O)NCc2ccccc2)C(C)C)cc(N(C)S(C)(=O)=O)c1 | [C][N][C][=Branch1][C][=O][C][=C][C][Branch2][Branch1][#C][C][=Branch1][C][=O][N][C][Branch2][Ring1][C][C][O][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring2][P] | -0.387482 |
CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2Cc3ccccc3C[NH2+]2)c2cccnc21 | [C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][Ring1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring2][C] | -0.371731 |
Nc1cccc(Cn2c(-c3ccccc3)ccc2-c2ccc(C(=O)NC3CC3)cc2)n1 | [N][C][=C][C][=C][C][Branch2][Ring2][#Branch1][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][O][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][N][=N][Ring2][Ring1][=C] | -0.371731 |
CCc1n[nH]c2ccc(C[NH+]3CCC4(CC3C)CN(C)S(=O)(=O)N4c3cccc(F)c3)cc12 | [C][C][C][=N][NH1][C][=C][C][=C][Branch2][Ring2][#Branch1][C][NH1+1][C][C][C][Branch1][=Branch1][C][C][Ring1][=Branch1][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][#C][Ring2][Ring1][N] | -0.34364 |
CCCN(CCC)C(=O)c1cccc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2Cc3ccccc3C[NH2+]2)c1 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][Ring1][#Branch2][=C][Ring2][Ring1][#C] | -0.34364 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(-c3ccco3)c2)CCCCC1 | [C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][O][C][C][C][C][C][Ring1][P] | -0.34364 |
CN1C(=O)C(C2CCCCC2)(C2CCCCC2)N=C1N | [C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][=C][Ring2][Ring1][C][N] | -0.337716 |
NC1=NC(c2ccccc2)(C2CCCCC2)C(=O)N1CC1CCCO1 | [N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][C][C][C][C][C][C][O][Ring1][Branch1] | -0.325532 |
CN1C(=O)C(C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N=C1N | [C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][Ring1][S][N][=C][Ring2][Ring1][#Branch1][N] | -0.319263 |
CC1(c2cccc(-c3cncnc3)c2)N=C(N)CCS1 | [C][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][C][C][S][Ring2][Ring1][Ring1] | -0.31287 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(N3CCCNC3=O)c2)CCCCC1 | [C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][N][C][C][C][N][C][Ring1][=Branch1][=O][=C][Ring1][=N][C][C][C][C][C][Ring2][Ring1][Ring1] | -0.31287 |
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc(-n3cccn3)c2)CC1 | [C][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O][C][C][Ring1][=C] | -0.306347 |
Nc1cccc(Cn2c(-c3ccc(Nc4cncnc4)cc3)ccc2-c2ccccc2Cl)n1 | [N][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][N][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][N][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][=N][=C][C][=C][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring2][Ring1][S] | -0.306347 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C3CCCC3)c2)CCCCC1 | [C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][=C][Ring1][O][C][C][C][C][C][Ring1][P] | -0.292893 |
O=C(NC(Cc1ccccc1)C(O)C[NH2+]Cc1cccc(C(F)(F)F)c1)c1cccc(N2c3ccccc3OS2(=O)=O)c1 | [O][=C][Branch2][Ring2][#Branch1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][C][=C][C][Branch2][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][S][Ring1][=Branch2][=Branch1][C][=O][=O][=C][Ring1][P] | -0.282422 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2ccn(CC(C)(C)C)n2)CC1 | [C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][C][=C][N][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][N][=Ring1][#Branch2][C][C][Ring1][=N] | -0.26791 |
CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2cc(C(=O)OCc3ccccc3)ccc21 | [C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][S][Ring2][Ring2][=N] | -0.264177 |
CN1C(=O)C(c2cccc(NC(=O)c3cccn3C)c2)(C2CCCCC2)N=C1N | [C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Branch2][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][=C][Ring1][#C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][=C][Ring2][Ring1][O][N] | -0.264177 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCCN(C(=O)OCc2ccccc2)C1 | [C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch2] | -0.264177 |
Nc1cccc(Cn2c(-c3ccc(Oc4ccccc4)cc3)ccc2-c2ccccc2Cl)n1 | [N][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][N][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][=C][C][=C][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring2][Ring1][S] | -0.260402 |
CC(NC(=O)c1cc(-c2n[nH]c(C(C)([NH3+])Cc3ccccc3)n2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 | [C][C][Branch2][Branch1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][#Branch2][C][=N][NH1][C][Branch1][P][C][Branch1][C][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][#C][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | -0.249587 |
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2cscc2-c2ncco2)C(=O)[O-])=N1 | [C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][=Branch2][N][C][Branch1][S][C][C][=C][S][C][=C][Ring1][Branch1][C][=N][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][O-1][=N][Ring2][Ring1][N] | -0.248801 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(N3CCCC3=O)c2)CCCCC1 | [C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][N][C][C][C][C][C][Ring2][Ring1][C] | -0.248801 |
Nc1cccc(Cn2c(-c3ccc(Oc4ccccn4)cc3)ccc2-c2ccccc2Cl)n1 | [N][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][N][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=N][=C][C][=C][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring2][Ring1][S] | -0.24484 |
COc1cccc(-c2cccc(C3(C4CCN(C(C)=O)CC4)N=C(C)C(N)=N3)c2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][O][C][=C][C][=C][C][Branch2][Ring1][#C][C][Branch1][S][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][N][=C][Branch1][C][C][C][Branch1][C][N][=N][Ring1][S][=C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][N] | -0.240829 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C3CCCC3=O)c2)CCCCC1 | [C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][N][C][C][C][C][C][Ring2][Ring1][C] | -0.240829 |
COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)CS2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][P][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Branch1][C][N][C][S][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2] | -0.236768 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cncc(CC(C)(C)C)c2)CC1 | [C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Ring2][C][=C][N][=C][C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][O][C][C][Ring1][=C] | -0.232656 |
NC1=NC2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)CC2CS1 | [N][C][=N][C][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][Ring1][S][C][C][Ring2][Ring1][Ring1][C][S][Ring2][Ring1][#Branch1] | -0.22427 |
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc([C@H]3CCOC3)c2)CC1 | [C][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C@H1][C][C][O][C][Ring1][Branch1][=C][Ring1][O][C][C][Ring1][=C] | -0.22427 |
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2noc(=O)[nH]2)=N1 | [C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][Branch2][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][O][C][=Branch1][C][=O][NH1][Ring1][=Branch1][=N][Ring2][Ring1][O] | -0.219993 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(N3CCCOCC3=O)c2)CCCCC1 | [C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][Branch1][C][=C][C][=C][C][Branch1][O][N][C][C][C][O][C][C][Ring1][#Branch1][=O][=C][Ring1][=C][C][C][C][C][C][Ring2][Ring1][Ring2] | -0.219993 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(CC(C)(C)C)c[n+]([O-])c2)CC1 | [C][C][=Branch1][C][=O][N][C][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][O][C][NH2+1][C][Branch2][Ring1][#Branch1][C][=C][C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][=C][N+1][Branch1][C][O-1][=C][Ring1][N][C][C][Ring1][#C] | -0.206815 |
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2sccc2Br)C(=O)[O-])=N1 | [C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][Ring1][N][C][Branch1][#Branch2][C][C][S][C][=C][C][=Ring1][Branch1][Br][C][=Branch1][C][=O][O-1][=N][Ring2][Ring1][Branch2] | -0.202299 |
Subsets and Splits