smiles
stringlengths 19
139
| selfies
stringlengths 66
555
| target
int64 0
1
|
|---|---|---|
COC(COC(C)C)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][Branch1][C][C][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][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 |
C=CCOCC(CC(O)C(COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)OC | [C][=C][C][O][C][C][Branch2][=Branch1][=Branch2][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][O][C] | 0 |
COC(CO)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][Ring1][C][O][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 |
COCC(CC(O)C(COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)OC | [C][O][C][C][Branch2][=Branch1][=Branch2][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][O][C] | 0 |
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2ncc(C#N)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][=N][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][NH1][Ring1][=Branch2][=N][Ring2][Ring1][=C] | 0 |
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2ncc(Cl)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][N][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][Branch1][C][Cl][C][=Branch1][C][=O][NH1][Ring1][Branch2][=N][Ring2][Ring1][=N] | 0 |
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2ncc(I)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][N][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][Branch1][C][I][C][=Branch1][C][=O][NH1][Ring1][Branch2][=N][Ring2][Ring1][=N] | 0 |
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2nccc(=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][C][=C][C][=Branch1][C][=O][NH1][Ring1][#Branch1][=N][Ring2][Ring1][N] | 0 |
CC1(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N=C(N)CNC1=O | [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][Branch1][C][N][C][N][C][Ring2][Ring1][#Branch1][=O] | 0 |
CN1CC(N)=NC(C)(c2cccc(NC(=O)c3ccc(C#N)cn3)c2)C1=O | [C][N][C][C][Branch1][C][N][=N][C][Branch1][C][C][Branch2][Ring1][=N][C][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][=C][Ring1][P][C][Ring2][Ring1][=Branch2][=O] | 0 |
CN1CC(N)=NC(C)(c2cccc(NC(=O)c3ccc(C(F)(F)F)cn3)c2)C1=O | [C][N][C][C][Branch1][C][N][=N][C][Branch1][C][C][Branch2][Ring2][Ring2][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][=C][Ring2][Ring1][Ring1][C][Ring2][Ring1][O][=O] | 0 |
CN1CC(N)=N[C@@](C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)C1=O | [C][N][C][C][Branch1][C][N][=N][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][C][Ring2][Ring1][Branch2][=O] | 0 |
COc1ccc(COCC(CC(O)C(COc2cc(F)cc(F)c2)NC(=O)c2cc(C(=O)NC(C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)OC)cc1 | [C][O][C][=C][C][=C][Branch2][#Branch1][C][C][O][C][C][Branch2][=Branch1][=Branch2][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][O][C][C][=C][Ring2][Branch1][Ring2] | 0 |
COC(COCc1ccccc1)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][N][C][O][C][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 |
COC(COCc1ccc(F)cc1)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][#C][C][O][C][C][=C][C][=C][Branch1][C][F][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 |
COc1cccc(COCC(CC(O)C(COc2cc(F)cc(F)c2)NC(=O)c2cc(C(=O)NC(C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)OC)c1 | [C][O][C][=C][C][=C][C][Branch2][#Branch1][C][C][O][C][C][Branch2][=Branch1][=Branch2][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][O][C][=C][Ring2][Branch1][Ring2] | 0 |
CN1CC(C)(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)C1=O | [C][N][C][C][Branch1][C][C][Branch2][Ring1][N][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][C][=C][Ring1][S][F][N][=C][Branch1][C][N][C][Ring2][Ring1][=Branch2][=O] | 1 |
CN1CC(C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N=C(N)C1=O | [C][N][C][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][Branch1][C][N][C][Ring2][Ring1][Branch2][=O] | 0 |
CN1C[C@](C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N=C(N)C1=O | [C][N][C][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][Branch1][C][N][C][Ring2][Ring1][Branch2][=O] | 0 |
CN1C[C@](C)(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)C1=O | [C][N][C][C@][Branch1][C][C][Branch2][Ring1][N][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][C][=C][Ring1][S][F][N][=C][Branch1][C][N][C][Ring2][Ring1][=Branch2][=O] | 0 |
CC#Cc1cncc(-c2cccc(C3(c4cc(C)c(OC)c(C)c4)N=C(C)C(N)=N3)c2)c1 | [C][C][#C][C][=C][N][=C][C][Branch2][Ring2][#C][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][Branch2][Ring1][Ring1][C][=C][C][Branch1][C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][C][=C][Ring1][#Branch2][N][=C][Branch1][C][C][C][Branch1][C][N][=N][Ring1][P][=C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][=N] | 1 |
COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(C)C(N)=N2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring2][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][C][C][Branch1][C][N][=N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2] | 0 |
CC1=NC(c2ccc(F)cc2)(c2cccc(-c3cccnc3)c2)N=C1N | [C][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Ring2][Ring1][Branch2][N] | 0 |
CC1=NC(c2ccccc2)(c2cccc(-c3cccnc3)c2)N=C1N | [C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Ring2][Ring1][#Branch1][N] | 0 |
CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C#CC3CC3)c2)N=C1N | [C][N][C][=Branch1][C][=O][C@@][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][#C][C][C][C][Ring1][Ring1][=C][Ring1][O][N][=C][Ring2][Ring1][O][N] | 1 |
CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(C#CC3CC3)c2)N=C1N | [C][N][C][=Branch1][C][=O][C@@][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][Branch2][C][#C][C][C][C][Ring1][Ring1][=C][Ring1][N][N][=C][Ring2][Ring1][N][N] | 1 |
Cc1cc([C@]2(c3ccc(F)c(C#CC4CC4)c3)N=C(N)N(C)C2=O)ccc1OC(F)F | [C][C][=C][C][Branch2][Ring2][#Branch1][C@][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][Branch2][C][#C][C][C][C][Ring1][Ring1][=C][Ring1][N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O][=C][C][=C][Ring2][Ring1][#Branch2][O][C][Branch1][C][F][F] | 1 |
Cc1cc([C@]2(c3cccc(C#CC4CC4)c3)N=C(N)N(C)C2=O)ccc1OC(F)F | [C][C][=C][C][Branch2][Ring2][Ring2][C@][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][#C][C][C][C][Ring1][Ring1][=C][Ring1][O][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][C][=O][=C][C][=C][Ring2][Ring1][=Branch2][O][C][Branch1][C][F][F] | 1 |
CC1(c2cc(NC(=O)c3nn(C(F)F)cc3Cl)ccc2F)N=C(N)OCC1(F)F | [C][C][Branch2][Ring2][C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=N][N][Branch1][=Branch1][C][Branch1][C][F][F][C][=C][Ring1][Branch2][Cl][=C][C][=C][Ring2][Ring1][C][F][N][=C][Branch1][C][N][O][C][C][Ring2][Ring1][#Branch2][Branch1][C][F][F] | 1 |
CC1(c2cc(NC(=O)c3ccn(C(F)F)n3)ccc2F)N=C(N)OCC1(F)F | [C][C][Branch2][Ring1][S][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][=Branch1][C][Branch1][C][F][F][N][=Ring1][Branch2][=C][C][=C][Ring1][P][F][N][=C][Branch1][C][N][O][C][C][Ring2][Ring1][=Branch2][Branch1][C][F][F] | 1 |
Cn1cc(Cl)c(C(=O)Nc2ccc(F)c(C3(C)N=C(N)OCC3(F)F)c2)n1 | [C][N][C][=C][Branch1][C][Cl][C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Ring1][C][Branch1][C][C][N][=C][Branch1][C][N][O][C][C][Ring1][Branch2][Branch1][C][F][F][=C][Ring1][P][=N][Ring2][Ring1][#Branch2] | 0 |
Cn1ccc(C(=O)Nc2ccc(F)c(C3(C)N=C(N)OCC3(F)F)c2)n1 | [C][N][C][=C][C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Ring1][C][Branch1][C][C][N][=C][Branch1][C][N][O][C][C][Ring1][Branch2][Branch1][C][F][F][=C][Ring1][P][=N][Ring2][Ring1][=Branch2] | 0 |
COc1cncc(-c2cccc(C3(c4ccc(OC(F)F)cc4)N=C(N)N4CC(F)(F)CN=C43)c2)c1 | [C][O][C][=C][N][=C][C][Branch2][Branch1][=Branch1][C][=C][C][=C][C][Branch2][Ring2][#Branch2][C][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][=C][Branch1][C][N][N][C][C][Branch1][C][F][Branch1][C][F][C][N][=C][Ring1][Branch2][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][N][=C][Ring2][Ring2][C] | 1 |
NC1=NC(c2ccc(OC(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NCC(F)(F)CN12 | [N][C][=N][C][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][C][=N][C][C][Branch1][C][F][Branch1][C][F][C][N][Ring2][Ring2][C][Ring1][Branch2] | 1 |
COc1ccc(C2(c3ccc(F)c(-c4cccnc4)c3)N=C(N)N3CC(F)(F)CN=C32)cc1C | [C][O][C][=C][C][=C][Branch2][Ring2][S][C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][=N][N][=C][Branch1][C][N][N][C][C][Branch1][C][F][Branch1][C][F][C][N][=C][Ring1][Branch2][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][#C][C] | 1 |
COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N3CCCN=C32)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][N][=C][Branch1][C][N][N][C][C][C][N][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N] | 1 |
CC(Cc1cc2cc(-c3ncccc3Cl)ccc2nc1N)C(=O)NCCC(C)(C)C | [C][C][Branch2][Ring1][N][C][C][=C][C][=C][C][Branch1][#Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][Cl][=C][C][=C][Ring1][=N][N][=C][Ring1][P][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][C] | 1 |
Cc1cccnc1-c1ccc2nc(N)c(CC(C)C(=O)NCCC(C)(C)C)cc2c1 | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Branch1][C][N][C][Branch2][Ring1][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] | 1 |
COc1cccnc1-c1ccc2nc(N)c(CC(C)C(=O)NCCC(C)(C)C)cc2c1 | [C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Branch1][C][N][C][Branch2][Ring1][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] | 1 |
CC(Cc1cc2cc(-c3ncccc3C#N)ccc2nc1N)C(=O)NCCC(C)(C)C | [C][C][Branch2][Ring1][=C][C][C][=C][C][=C][C][Branch1][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N][=C][C][=C][Ring1][=C][N][=C][Ring2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][C] | 0 |
CCCN(CCC)C(=O)c1cc(Oc2ccccc2)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c1 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=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][Ring2][Ring2][#Branch1] | 1 |
CCCN(CCC)C(=O)c1cc(Oc2ccc(OC)cc2)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c1 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][=C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=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][Ring2][Ring2][=Branch2] | 1 |
CCCN(CCC)C(=O)c1cc(Oc2ccc(F)cc2)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c1 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=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][Ring2][Ring2][Branch2] | 1 |
CCCN(CCC)C(=O)c1cc(Oc2ccccc2OC)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c1 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=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][Ring2][Ring2][=Branch2] | 1 |
CC#CCOc1cnc(C(=O)Nc2ccc(F)c(C3(C)N=C(N)OCC3(F)F)c2)cn1 | [C][C][#C][C][O][C][=C][N][=C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Ring1][C][Branch1][C][C][N][=C][Branch1][C][N][O][C][C][Ring1][Branch2][Branch1][C][F][F][=C][Ring1][P][C][=N][Ring2][Ring1][#Branch2] | 1 |
C#CCOc1cnc(C(=O)Nc2ccc(F)c(C3(C)N=C(N)OCC3(F)F)c2)cn1 | [C][#C][C][O][C][=C][N][=C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Ring1][C][Branch1][C][C][N][=C][Branch1][C][N][O][C][C][Ring1][Branch2][Branch1][C][F][F][=C][Ring1][P][C][=N][Ring2][Ring1][#Branch2] | 1 |
CC1(c2cc(NC(=O)c3cnc(OCC(F)(F)F)cn3)ccc2F)N=C(N)OCC1(F)F | [C][C][Branch2][Ring2][#Branch1][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][N][=C][C][=C][Ring2][Ring1][Branch1][F][N][=C][Branch1][C][N][O][C][C][Ring2][Ring1][=N][Branch1][C][F][F] | 1 |
COc1cnc(C(=O)Nc2ccc(F)c(C3(C)N=C(N)OCC3(F)F)c2)cn1 | [C][O][C][=C][N][=C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Ring1][C][Branch1][C][C][N][=C][Branch1][C][N][O][C][C][Ring1][Branch2][Branch1][C][F][F][=C][Ring1][P][C][=N][Ring2][Ring1][#Branch2] | 1 |
CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]C4CCOCC4)cc13)N(CC)S(=O)(=O)CC2 | [C][C][C][=C][N][C][=C][Branch2][Ring2][=N][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][NH2+1][C][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=C][Ring2][Ring1][O][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring2][Ring2] | 1 |
CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C4CCOCC4)cc13)N(C)S(=O)(=O)CC2 | [C][C][C][=C][N][C][=C][Branch2][Ring2][=N][C][=C][Branch2][Ring1][S][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][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=C][Ring2][Ring1][O][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring2][Ring1] | 1 |
CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C4CCOCC4)cc13)N(C(C)C)S(=O)(=O)CC2 | [C][C][C][=C][N][C][=C][Branch2][Ring2][=N][C][=C][Branch2][Ring1][S][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][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=C][Ring2][Ring1][O][N][Branch1][=Branch1][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring2][Branch1] | 1 |
CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C4CCOCC4)cc13)N(CC(F)(F)F)S(=O)(=O)CC2 | [C][C][C][=C][N][C][=C][Branch2][Ring2][=N][C][=C][Branch2][Ring1][S][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][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=C][Ring2][Ring1][O][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring2][#Branch1] | 1 |
COC(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)NC(C(=O)NCc1ccccc1)C(C)C | [C][O][C][Branch2][=Branch1][=Branch2][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][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] | 1 |
COCCOC(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)NC(C(=O)NCc1ccccc1)C(C)C | [C][O][C][C][O][C][Branch2][=Branch1][=Branch2][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][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] | 1 |
CC(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)NC(C(=O)NCc1ccccc1)C(C)C | [C][C][Branch2][=Branch1][=Branch2][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][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] | 1 |
CC(NC(=O)c1cc(C(=O)NC(COc2cc(F)cc(F)c2)C(O)C[C@H](C)C(=O)NC(C(=O)NCc2ccccc2)C(C)C)cc(N(C)S(C)(=O)=O)c1)c1ccccc1 | [C][C][Branch2][#Branch1][N][N][C][=Branch1][C][=O][C][=C][C][Branch2][Branch1][=N][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@H1][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][S][C][=C][C][=C][C][=C][Ring1][=Branch1] | 1 |
N#Cc1ccc(COC(=O)[C@H]2C[C@]3(C[NH2+]2)C(=O)Nc2ccccc23)cc1Br | [N][#C][C][=C][C][=C][Branch2][Ring1][#C][C][O][C][=Branch1][C][=O][C@H1][C][C@][Branch1][Branch1][C][NH2+1][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][C][=C][Ring2][Ring1][Branch2][Br] | 0 |
N#Cc1ccc(COC(=O)[C@H]2C[C@]3(C[NH2+]2)C(=O)Nc2ccccc23)cc1 | [N][#C][C][=C][C][=C][Branch2][Ring1][#C][C][O][C][=Branch1][C][=O][C@H1][C][C@][Branch1][Branch1][C][NH2+1][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][C][=C][Ring2][Ring1][Branch2] | 0 |
O=C(OCc1ccccc1)[C@H]1C[C@]2(C[NH2+]1)C(=O)Nc1ccccc12 | [O][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C@][Branch1][Branch1][C][NH2+1][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N] | 0 |
O=C(OCc1ccc(Br)cc1)C1CC2(C[NH2+]1)C(=O)Nc1ccccc12 | [O][=C][Branch1][=C][O][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][C][Branch1][Branch1][C][NH2+1][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N] | 0 |
COc1ccc([C@@]2(c3cccc(-c4cccnc4F)c3)COC(N)=N2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][C][C@@][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][C][O][C][Branch1][C][N][=N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2] | 0 |
NC1=NC(c2ccc(OC(F)F)cc2)(c2cccc(-c3cccnc3F)c2)CO1 | [N][C][=N][C][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][C][O][Ring2][Ring1][N] | 0 |
COc1ccc(C2(c3cccc(-c4cccnc4)c3)COC(N)=N2)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][C][O][C][Branch1][C][N][=N][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2] | 0 |
COc1ccc(C2(c3cccc(-c4cnccc4F)c3)COC(N)=N2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][C][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][N][=C][C][=C][Ring1][=Branch1][F][=C][Ring1][=N][C][O][C][Branch1][C][N][=N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2] | 0 |
CN1C(=O)[C@@](c2ccncc2)(c2cccc(-c3cccnc3)c2)N=C1N | [C][N][C][=Branch1][C][=O][C@@][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][N][=C][Ring2][Ring1][Branch2][N] | 1 |
CCc1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cc(CC)n1 | [C][C][C][=C][C][Branch2][Ring2][=Branch1][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O][=C][C][Branch1][Ring1][C][C][=N][Ring2][Ring1][=N] | 1 |
CN1C(=O)C(c2ccncc2)(c2cccc(-c3cccnc3F)c2)N=C1N | [C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][N][=C][Ring2][Ring1][=Branch2][N] | 1 |
Cc1cc([C@]2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)ccn1 | [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][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O][=C][C][=N][Ring2][Ring1][#Branch2] | 1 |
CC(C)(C)c1cccc(C[NH2+][C@H]2CS(=O)(=O)C[C@@H](Cc3ccc4[nH]cc(CC(F)F)c4c3)[C@@H]2O)c1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring2][N][C][NH2+1][C@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Branch2][Ring1][#Branch1][C][C][=C][C][=C][NH1][C][=C][Branch1][#Branch1][C][C][Branch1][C][F][F][C][Ring1][=Branch2][=C][Ring1][=N][C@@H1][Ring2][Ring1][=Branch1][O][=C][Ring2][Ring1][#C] | 1 |
CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3ccc4[nH]cc(CC(F)(F)F)c4c3)C2O)c1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring2][#C][C][NH2+1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][#Branch2][C][C][=C][C][=C][NH1][C][=C][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][=C][Ring1][=C][C][Ring2][Ring1][#Branch1][O][=C][Ring2][Ring1][S] | 0 |
CCc1c[nH]c2ccc(CC3CS(=O)(=O)CC([NH2+]Cc4cccc(C(C)(C)C)c4)C3O)cc12 | [C][C][C][=C][NH1][C][=C][C][=C][Branch2][Ring2][=Branch2][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring2][O][C][=C][Ring2][Ring1][#C][Ring2][Ring1][N] | 0 |
CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3ccc4[nH]ccc4c3)C2O)c1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][NH2+1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][#C][C][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Ring2][Ring1][C][O][=C][Ring2][Ring1][O] | 0 |
CC(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2 | [C][C][Branch1][C][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@][Branch1][#Branch2][C][O][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][C][=C][Ring1][N][O][Ring2][Ring1][=Branch1] | 1 |
CCCc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2 | [C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][O][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][C][=C][Ring1][N][O][Ring2][Ring1][=Branch1] | 1 |
COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][O][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][C][=C][Ring1][N][O][Ring2][Ring1][=Branch1] | 0 |
COc1ccc2c(c1)[C@@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@][Branch1][#Branch2][C][O][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][C][=C][Ring1][N][O][Ring2][Ring1][=Branch1] | 0 |
NC1=NC2(c3cccc(-c4cc(F)cc(Cl)c4)c3)CCCCC2O1 | [N][C][=N][C][Branch2][Ring1][=Branch2][C][=C][C][=C][C][Branch1][#C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring1][=C][C][C][C][C][C][Ring2][Ring1][Ring2][O][Ring2][Ring1][#Branch1] | 0 |
N#Cc1cccc(-c2cccc(C34CCCCC3OC(N)=N4)c2)c1 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][C][C][C][C][C][C][Ring1][=Branch1][O][C][Branch1][C][N][=N][Ring1][#Branch2][=C][Ring1][S][=C][Ring2][Ring1][=Branch1] | 0 |
COc1cccc(-c2cccc(C34CCCCC3OC(N)=N4)c2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][C][C][C][C][C][C][Ring1][=Branch1][O][C][Branch1][C][N][=N][Ring1][#Branch2][=C][Ring1][S][=C][Ring2][Ring1][=Branch1] | 0 |
COc1ccc(C2(c3csc(N)n3)CCCC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][Branch1][O][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1][C][C][C][C][Ring1][O][C][=C][Ring1][P] | 0 |
Nc1nc(C2(c3ccc(Cl)cc3)CCCC2)cs1 | [N][C][=N][C][Branch2][Ring1][Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][N][=C][S][Ring1][P] | 0 |
Nc1nc(C2(c3ccccc3)CCCC2)cs1 | [N][C][=N][C][Branch2][Ring1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][O][=C][S][Ring1][S] | 0 |
Cn1c(N)nc(C2CC2c2ccc(-c3cccs3)cc2)cc1=O | [C][N][C][Branch1][C][N][=N][C][Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][O][=C][C][Ring2][Ring1][Branch1][=O] | 0 |
Cc1csc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)c1 | [C][C][=C][S][C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][C][=C][Ring2][Ring1][#Branch1] | 0 |
Cc1ccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)s1 | [C][C][=C][C][=C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][N][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][C][S][Ring2][Ring1][#Branch1] | 0 |
NC1=NC2(c3cccc(-c4cc(F)cc(Cl)c4)c3)CCOCC2O1 | [N][C][=N][C][Branch2][Ring1][=Branch2][C][=C][C][=C][C][Branch1][#C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring1][=C][C][C][O][C][C][Ring2][Ring1][Ring2][O][Ring2][Ring1][#Branch1] | 0 |
COc1cccc(-c2cccc(C34CCOCC3OC(N)=N4)c2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][C][C][C][O][C][C][Ring1][=Branch1][O][C][Branch1][C][N][=N][Ring1][#Branch2][=C][Ring1][S][=C][Ring2][Ring1][=Branch1] | 0 |
N#Cc1cccc(-c2cccc(C34CCOCC3OC(N)=N4)c2)c1 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][C][C][C][O][C][C][Ring1][=Branch1][O][C][Branch1][C][N][=N][Ring1][#Branch2][=C][Ring1][S][=C][Ring2][Ring1][=Branch1] | 0 |
NC1=[NH+][C@](c2ccccc2)(c2cccc(Cc3ccccc3)c2)C2=NCCCN21 | [N][C][=NH1+1][C@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][C][=N][C][C][C][N][Ring1][=Branch1][Ring2][Ring1][N] | 0 |
COc1ccc(Cc2cccc([C@@]3(c4ccccc4)[NH+]=C(N)N4CCCN=C43)c2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch2][C][C][=C][C][=C][C][Branch2][Ring1][O][C@@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1+1][=C][Branch1][C][N][N][C][C][C][N][=C][Ring1][=Branch1][Ring1][S][=C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][=N] | 0 |
NC1=[NH+]C(c2ccccc2)(c2cccc(Cc3ccc(F)cc3)c2)C2=NCCCN21 | [N][C][=NH1+1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch2][Ring1][#Branch1][C][=C][C][=C][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][=C][C][=N][C][C][C][N][Ring1][=Branch1][Ring2][Ring1][=N] | 0 |
NC1=NC2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)CCOCC2O1 | [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][O][C][C][Ring2][Ring1][=Branch1][O][Ring2][Ring1][=Branch2] | 0 |
NC1=NC2(c3cccc(NC(=O)c4ccc(F)cn4)c3)CCOCC2O1 | [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][F][C][=N][Ring1][#Branch1][=C][Ring1][S][C][C][O][C][C][Ring2][Ring1][=Branch1][O][Ring2][Ring1][=Branch2] | 0 |
NC1=NC2(c3cccc(NC(=O)c4ccccn4)c3)CCOCC2O1 | [N][C][=N][C][Branch2][Ring1][Branch2][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][#C][C][C][O][C][C][Ring2][Ring1][Branch1][O][Ring2][Ring1][Branch2] | 0 |
COc1ccc(C2NC(=O)c3cc(cc(N(C)S(C)(=O)=O)c3)C(=O)NC(C(O)CC(C(=O)NCC(C)C)C(C)C)COCc3cccc2c3)cc1 | [C][O][C][=C][C][=C][Branch2][=Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=Branch2][Ring1][Ring2][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][N][C][=Branch1][C][=O][N][C][Branch2][Ring1][=Branch2][C][Branch1][C][O][C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][O][C][C][=C][C][=C][C][Ring2][Ring2][#Branch2][=C][Ring1][=Branch1][C][=C][Ring2][Ring2][P] | 0 |
CC(C)CNC(=O)C(CC(O)C1COCc2cccc(c2)C(c2ccccc2)NC(=O)c2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N1)C(C)C | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch2][=Branch1][Branch1][C][C][Branch1][C][O][C][C][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=Branch2][Ring1][Ring2][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][N][C][=Branch1][C][=O][N][Ring2][Ring2][Ring1][C][Branch1][C][C][C] | 0 |
CNC(=O)C(CC(O)C1COCc2cccc(c2)C(c2ccccc2)NC(=O)c2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N1)C(C)C | [C][N][C][=Branch1][C][=O][C][Branch2][=Branch1][Branch1][C][C][Branch1][C][O][C][C][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=Branch2][Ring1][Ring2][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][N][C][=Branch1][C][=O][N][Ring2][Ring2][Ring1][C][Branch1][C][C][C] | 0 |
CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)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][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][=N][Ring2][Ring1][Branch2] | 0 |
Cc1ccc2c(c1)CC(C)(C)N=C2NC(Cc1ccccc1)C(=O)[O-] | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][N][=C][Ring1][=Branch2][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1] | 0 |
CC1(C)Cc2ccccc2C(NC(Cc2ccccc2)C(=O)[O-])=N1 | [C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Ring1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][=N][Ring2][Ring1][#Branch1] | 0 |