smiles
stringlengths 19
139
| selfies
stringlengths 66
555
| target
float64 -2.88
2.31
|
|---|---|---|
CC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccc(C(F)(F)F)cc1 | [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][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | -1.272508 |
COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3ccncc3Cl)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][C][=N][C][=C][Ring1][=Branch1][Cl][=C][C][=C][Ring1][=N][O][Ring2][Ring1][#Branch1] | -0.553933 |
COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3ccncc3)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][C][=N][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][N][O][Ring2][Ring1][=Branch1] | -0.752251 |
COc1ccc(C2(c3cccc(-c4cc(Cl)ccc4F)c3)COC(N)=N2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][Branch2][Ring1][#Branch1][C][=C][C][=C][C][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][F][=C][Ring1][=C][C][O][C][Branch1][C][N][=N][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2] | -0.528474 |
COc1ccc(C2(c3cccc(-c4cccc(Cl)c4)c3)COC(N)=N2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][=N][C][O][C][Branch1][C][N][=N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2] | -0.54619 |
COCCCC1NC(=O)c2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)NC(C(O)CC(C(=O)NCC(C)C)C(C)C)COCc2cccc1c2 | [C][O][C][C][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] | -0.520088 |
COCCOC1NC(=O)c2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)NC(C(O)CC(C(=O)NCC(C)C)C(C)C)COCc2cccc1c2 | [C][O][C][C][O][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] | -1.056243 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2ncc(C(C)(C)C)o2)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][=N][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][=Branch2][C][C][C][C][C][Ring1][#C] | -0.460546 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2nc(C(C)(C)C)co2)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][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][O][Ring1][=Branch2][C][C][C][C][C][Ring1][#C] | -1.90313 |
COC(CNc1ccccc1)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][N][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] | -0.443771 |
COC(CNc1ccc(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][N][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] | -0.443771 |
COc1ccc(C(Cc2cc([N+](=O)[O-])ccc2OC)c2csc(N)n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][P][C][Branch2][Ring1][Ring1][C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][O][C][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2] | -0.34364 |
COc1ccc(C(Cc2ccccc2)c2csc(N)n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | -1.431757 |
NC1=NC(c2ccccc2)(C2CCCCC2)C(=O)N1Cc1cc(F)cc(F)c1 | [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][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2] | -0.337716 |
NC1=NC(c2ccccc2)(C2CCCCC2)C(=O)N1Cc1ccccc1 | [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][C][=C][Ring1][=Branch1] | -0.382317 |
COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cccnc3F)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][C][=C][N][=C][Ring1][=Branch1][F][=C][C][=C][Ring1][=N][O][Ring2][Ring1][#Branch1] | -0.240829 |
COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3ccc(F)nc3)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][N][C][=C][C][=C][Branch1][C][F][N][=C][Ring1][#Branch1][=C][C][=C][Ring1][=N][O][Ring2][Ring1][#Branch1] | -0.278855 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C3CCCO3)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][C][C][=C][C][=C][C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][=C][Ring1][O][C][C][Ring1][=C] | -0.137008 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C3(C)CCCO3)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][O][C][Branch1][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][N][C][C][Ring1][#C] | -0.137008 |
CCCc1n[nH]c2ccc(CC3CS(=O)(=O)CC([NH2+]Cc4cccc(C(C)(C)C)c4)C3O)cc12 | [C][C][C][C][=N][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] | 0.175956 |
CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3ccc4[nH]ncc4c3)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][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Ring2][Ring1][C][O][=C][Ring2][Ring1][O] | -0.432826 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2ccn(CC(C)(C)C)n2)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][N][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][N][=Ring1][#Branch2][C][C][C][C][C][Ring1][S] | 0.190974 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2ccn(C(C)(C)C)n2)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][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][=Ring1][=Branch2][C][C][C][C][C][Ring1][#C] | -0.509728 |
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C(C)(C)c1cccc(C(C)(C)C)c1 | [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][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2] | 0.206726 |
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]Cc1cccc(C(C)(C)C)c1 | [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][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2] | -0.397572 |
NC1=[NH+]C(c2cccc(-c3cccnc3F)c2)(c2ccc3c(c2)OCO3)C2=NCCCN21 | [N][C][=NH1+1][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=N][C][C][C][N][Ring1][=Branch1][Ring2][Ring1][#C] | 0.278766 |
NC1=[NH+][C@@](c2cccc(-c3cccnc3F)c2)(c2ccc3c(c2)OC(F)(F)O3)C2=NCCCN21 | [N][C][=NH1+1][C@@][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][Branch2][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][O][Ring1][Branch2][C][=N][C][C][C][N][Ring1][=Branch1][Ring2][Ring1][P] | -0.21566 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(CC(C)(C)C)no2)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][C][Branch1][C][C][Branch1][C][C][C][=N][O][Ring1][#Branch2][C][C][C][C][C][Ring1][S] | 0.32419 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(C(C)(C)C)no2)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][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][O][Ring1][=Branch2][C][C][C][C][C][Ring1][#C] | -0.79535 |
NC1=[NH+]C(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NCCN21 | [N][C][=NH1+1][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][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][N][Ring1][Branch1][Ring2][Ring1][S] | 0.502544 |
CC1(C)CN2C(=N1)[C@@](c1ccc(OC(F)(F)F)cc1)(c1cccc(-c3cccnc3F)c1)[NH+]=C2N | [C][C][Branch1][C][C][C][N][C][=Branch1][Ring2][=N][Ring1][=Branch1][C@@][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][=C][Ring1][=N][NH1+1][=C][Ring2][Ring1][=C][N] | 0.223285 |
CC(C)(C)c1ccnc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)C2O)c1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=N][C][Branch2][Branch1][=N][C][NH2+1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring2][Branch2][C][C][=C][C][Branch1][C][F][=C][Branch1][C][N][C][Branch2][Ring1][Branch1][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][C][C][Ring2][Ring1][O][O][=C][Ring2][Ring2][Ring2] | 0.555012 |
CC(C)c1ccnc(C[NH2+]C2CS(=O)(=O)CC(Cc3ccc(O)c(Br)c3)C2O)c1 | [C][C][Branch1][C][C][C][=C][C][=N][C][Branch2][Ring2][Ring1][C][NH2+1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][Branch2][C][Ring1][P][O][=C][Ring2][Ring1][#Branch2] | -0.783773 |
CC#Cc1cncc(-c2cc(C3(C4CC4)N=C(C)C(N)=N3)ccc2O)c1 | [C][C][#C][C][=C][N][=C][C][Branch2][Ring1][P][C][=C][C][Branch2][Ring1][Branch1][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=C][Branch1][C][C][C][Branch1][C][N][=N][Ring1][#Branch2][=C][C][=C][Ring1][S][O][=C][Ring2][Ring1][#Branch1] | 0.590083 |
CC1=NC(c2cccc(-c3cncc(Cl)c3)c2)(C2CC2)N=C1N | [C][C][=N][C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][N][C][=C][N][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][=N][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=C][Ring2][Ring1][Branch1][N] | 0.065238 |
Cc1cc2cc(n1)OCCCCOc1cccc(c1)CC(C(O)C[NH2+]Cc1cccc(C(C)C)c1)NC2=O | [C][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][O][C][C][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][Branch2][Ring1][#Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][N][C][Ring2][Ring2][C][=O] | 0.71057 |
Cc1cc2cc(n1)OCCCCOc1cccc(c1)CC(C(O)C[NH2+]C(C)c1cccc(C(C)C)c1)NC2=O | [C][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][O][C][C][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][Branch2][Ring1][#Branch2][C][Branch1][C][O][C][NH2+1][C][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][N][C][Ring2][Ring2][Ring1][=O] | 0.490659 |
COc1c(C)cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cc1C#N | [C][O][C][=C][Branch1][C][C][C][=C][Branch2][Ring2][#Branch2][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][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=C][C][#N] | 0.712884 |
COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][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][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=N] | 0.333617 |
Cc1ccoc1C(=O)Nc1cccc(C2(C3CCCCC3)N=C(N)N(C)C2=O)c1 | [C][C][C][=C][O][C][=Ring1][Branch1][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] | 0.726321 |
CN1C(=O)C(c2cccc(NC(=O)c3ccco3)c2)(C2CCCCC2)N=C1N | [C][N][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch1][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][=C][Ring2][Ring1][#Branch2][N] | 0.430503 |
CC1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)COCC(N)=N1 | [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][C][O][C][C][Branch1][C][N][=N][Ring2][Ring1][Branch2] | 0.808612 |
CC1(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)COCC(N)=N1 | [C][C][Branch2][Ring1][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=C][C][=C][Ring1][P][F][C][O][C][C][Branch1][C][N][=N][Ring2][Ring1][=Branch2] | 0.688296 |
CN1C(=O)C2(CC(C)(C)Cc3ccc(-c4cccnc4F)cc32)N=C1N | [C][N][C][=Branch1][C][=O][C][Branch2][Ring1][S][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][C][=C][Ring1][=N][Ring2][Ring1][Ring1][N][=C][Ring2][Ring1][Branch2][N] | 0.819197 |
CN1C(=O)C2(CC(C)(C)Cc3ccc(-c4cncc(Cl)c4)cc32)N=C1N | [C][N][C][=Branch1][C][=O][C][Branch2][Ring2][C][C][C][Branch1][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][Ring2][Ring1][Ring1][N][=C][Ring2][Ring1][Branch2][N] | 0.819197 |
O=C(C1C[NH2+]CC12CCCc1nc(Cl)ccc12)N1CCC(c2ccccc2)CC1C1CCCCC1 | [O][=C][Branch2][Ring1][Branch2][C][C][NH2+1][C][C][Ring1][Branch1][C][C][C][C][=N][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][C][C][C][C][C][Ring1][=Branch1] | 0.830142 |
Cc1ccc2c(n1)CCCC21C[NH2+]CC1C(=O)N1CCC(c2ccccc2)CC1C1CCCCC1 | [C][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][C][NH2+1][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][C][C][C][C][C][Ring1][=Branch1] | 0.760336 |
COc1ccc(F)c(-c2cccc(C3(c4ccncc4)N=C(N)N4CC(F)(F)CN=C43)c2)c1 | [C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring2][=C][C][=C][C][=C][C][Branch2][Ring2][C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=C][Branch1][C][N][N][C][C][Branch1][C][F][Branch1][C][F][C][N][=C][Ring1][Branch2][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][#C] | 0.831925 |
COc1cccc(-c2cccc(C3(c4ccncc4)N=C(N)N4CCCN=C43)c2)c1F | [C][O][C][=C][C][=C][C][Branch2][Ring2][#Branch1][C][=C][C][=C][C][Branch2][Ring1][O][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=C][Branch1][C][N][N][C][C][C][N][=C][Ring1][=Branch1][Ring1][S][=C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][N][F] | 0.467672 |
CCOC[C@H]1CCCCN1C(=O)n1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c2cccnc21 | [C][C][O][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][Branch2][Ring2][O][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][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring2][Ring1] | 0.865397 |
COC[C@H]1CCCCN1C(=O)n1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c2cccnc21 | [C][O][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][Branch2][Ring2][O][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][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring2][Ring1] | 0.819197 |
CCc1c[nH]c2c(N3CCCC3=O)cc(C(=O)NC(Cc3ccccc3)C(O)C[NH2+]Cc3cccc(C(F)(F)F)c3)cc12 | [C][C][C][=C][NH1][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][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][C][=C][Ring2][Ring2][=Branch2][Ring2][Ring2][=Branch1] | 0.865397 |
CCc1cn(C)c2c(N3CCCC3=O)cc(C(=O)NC(Cc3ccccc3)C(O)C[NH2+]Cc3cccc(C(F)(F)F)c3)cc12 | [C][C][C][=C][N][Branch1][C][C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][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][C][=C][Ring2][Ring2][#Branch2][Ring2][Ring2][=Branch1] | 0.726321 |
NC1=NC(c2ccc(OC(F)F)cc2)(c2cccc(-c3cncnc3)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][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][C][=N][C][C][Branch1][C][F][Branch1][C][F][C][N][Ring2][Ring1][P][Ring1][Branch2] | 0.898829 |
COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N3CC(F)(F)CN=C32)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][=N][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][N][C][C][Branch1][C][F][Branch1][C][F][C][N][=C][Ring1][Branch2][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][=C] | 0.430503 |
CN1C(=O)C2(CC(C)(C)Sc3ccc(-c4cc(F)cc(Cl)c4)cc32)N=C1N | [C][N][C][=Branch1][C][=O][C][Branch2][Ring2][Branch1][C][C][Branch1][C][C][Branch1][C][C][S][C][=C][C][=C][Branch1][#C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][Ring1][=C][Ring2][Ring1][Ring2][N][=C][Ring2][Ring1][=Branch2][N] | 0.904978 |
CN1C(=O)C2(CC(C)(C)Sc3ccc(-c4cccc(C#N)c4)cc32)N=C1N | [C][N][C][=Branch1][C][=O][C][Branch2][Ring2][Ring1][C][C][Branch1][C][C][Branch1][C][C][S][C][=C][C][=C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=C][Ring1][=C][Ring2][Ring1][Ring2][N][=C][Ring2][Ring1][=Branch2][N] | 0.674257 |
CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C(C)(C)CCCC(C)C)cc13)N(C)S(=O)(=O)C2 | [C][C][C][=C][N][C][=C][Branch2][Branch1][Ring2][C][=C][Branch2][Ring2][#Branch1][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][Branch1][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][P][Ring2][Ring1][=C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring2][Ring2][Branch1] | 0.904978 |
CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C)cc13)N(C)S(=O)(=O)C2 | [C][C][C][=C][N][C][=C][Branch2][Ring2][=Branch1][C][=C][Branch2][Ring1][=Branch2][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][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring2][Ring1][=N] | 0.460951 |
CCn1ccc2c(N3CCCC3=O)cc(C(=O)NC(Cc3ccccc3)C(O)C[NH2+]Cc3cccc(C(F)(F)F)c3)cc21 | [C][C][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][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][C][=C][Ring2][Ring2][=Branch1][Ring2][Ring2][=Branch2] | 0.904978 |
CCn1ccc2c(N3CCCC3=O)cc(C(=O)NC(Cc3ccccc3)C(O)C[NH2+]C(C)(C)c3cccc(OC)c3)cc21 | [C][C][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][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][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][Ring2][Ring2][=Branch1][Ring2][Ring2][=Branch2] | -1.460688 |
CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C4CC4)cc13)N(C)S(=O)(=O)CC2 | [C][C][C][=C][N][C][=C][Branch2][Ring2][#Branch2][C][=C][Branch2][Ring1][=N][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][Ring1][Ring1][C][=C][Ring2][Ring1][O][Ring2][Ring1][Branch2][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring1][S] | 0.950099 |
CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C4CC4)cc13)N(CC)S(=O)(=O)CC2 | [C][C][C][=C][N][C][=C][Branch2][Ring2][#Branch2][C][=C][Branch2][Ring1][=N][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][Ring1][Ring1][C][=C][Ring2][Ring1][O][Ring2][Ring1][Branch2][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring1][P] | 0.950099 |
CN1C(=O)C2(CC(C)(C)Cc3ccc(-c4cccc(C#N)c4)cc32)N=C1N | [C][N][C][=Branch1][C][=O][C][Branch2][Ring2][Ring1][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=C][Ring1][=C][Ring2][Ring1][Ring2][N][=C][Ring2][Ring1][=Branch2][N] | 0.984114 |
CN1C(=O)C2(CC(C)(C)Cc3ccc(-c4cc(F)cc(Cl)c4)cc32)N=C1N | [C][N][C][=Branch1][C][=O][C][Branch2][Ring2][Branch1][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][#C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][Ring1][=C][Ring2][Ring1][Ring2][N][=C][Ring2][Ring1][=Branch2][N] | 0.891238 |
CC(C)c1cccc(C[NH2+]CC(O)C2COCCCCCNC(=O)c3cc(cc(N(C)S(C)(=O)=O)c3)C(=O)N2)c1 | [C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Branch1][=Branch1][C][NH2+1][C][C][Branch1][C][O][C][C][O][C][C][C][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][Ring2][Ring1][#Branch2][=C][Ring2][Ring2][Branch1] | 1.022139 |
CN(c1cc2cc(c1)C(=O)NC(C(O)C[NH2+]Cc1ccccc1)COCCCCCNC2=O)S(C)(=O)=O | [C][N][Branch2][Ring2][#C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][S][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][C][C][C][C][N][C][Ring2][Ring1][N][=O][S][Branch1][C][C][=Branch1][C][=O][=O] | -0.851277 |
CCn1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O | [C][C][N][C][=C][Branch2][Ring2][#Branch2][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][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][#Branch1][C][=C][Branch1][C][C][C][Ring2][Ring1][=C][=O] | 1.032389 |
Cc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cn(C)c1=O | [C][C][=C][C][Branch2][Ring2][#Branch2][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][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][#Branch1][=C][N][Branch1][C][C][C][Ring2][Ring1][=C][=O] | 0.591144 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCc2nc(N)ncc2C1 | [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][C][Branch1][C][N][=N][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Branch1] | 1.065249 |
CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCc2nc(C)ncc2C1 | [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][C][Branch1][C][C][=N][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Branch1] | 0.453932 |
CCCN(CCC)C(=O)c1cc(Sc2ccccc2)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][S][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] | 1.089174 |
CCCN(CCC)C(=O)c1cc(Sc2ccc(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][S][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] | 0.853212 |
CCCN(CCC)C(=O)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)cc(S(=O)(=O)c2ccccc2)c1 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=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][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring2][=Branch2] | 1.143106 |
CCCN(CCC)C(=O)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)cc(S(=O)(=O)c2ccc(OC)cc2)c1 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=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][C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=C][Ring2][Ring2][O] | 1.115015 |
COC[C@H]1CCCN1C(=O)n1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c2cccnc21 | [C][O][C][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][Branch2][Ring2][O][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][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring2][Ring1] | 1.173876 |
CCOC[C@H]1CCCN1C(=O)n1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c2cccnc21 | [C][C][O][C][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][Branch2][Ring2][O][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][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring2][Ring1] | 1.115015 |
COCc1cc2cc(n1)OCCCCOc1cccc(c1)CC(C(O)C[NH2+]C1(c3cccc(C(C)C)c3)CC1)NC2=O | [C][O][C][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][O][C][C][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][Branch2][Ring1][=N][C][Branch1][C][O][C][NH2+1][C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][C][C][Ring1][N][N][C][Ring2][Ring2][Ring2][=O] | 1.207891 |
Cc1cc2cc(n1)OCCCCOc1cccc(c1)CC(C(O)C[NH2+]C1(c3cccc(C(C)C)c3)CC1)NC2=O | [C][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][O][C][C][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][Branch2][Ring1][=N][C][Branch1][C][O][C][NH2+1][C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][C][C][Ring1][N][N][C][Ring2][Ring2][Ring2][=O] | 1.002567 |
COc1cccc(C[NH2+]C[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(/C(C)=N\OCc3ccccc3)cc(N(C)S(C)(=O)=O)c2)c1 | [C][O][C][=C][C][=C][C][Branch2][=Branch1][#Branch1][C][NH2+1][C][C@H1][Branch1][C][O][C@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][S][/C][Branch1][C][C][=N][\O][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][Ring2][Ring2][#C] | 1.207891 |
CCCN(CCC)C(=O)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)cc(/C(C)=N\OCc2ccccc2)c1 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=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][C][Branch1][S][/C][Branch1][C][C][=N][\O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring2][O] | 0.559795 |
CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C4CCCCC4)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][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][C][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] | 1.289026 |
CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C4CCCCC4)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][C][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] | 1.207891 |
CC(C)(C)Cc1cnc2c(c1)C([NH2+]CC(O)C(Cc1cccc(-c3nccs3)c1)NC(=O)C1CCCO1)CC1(CCC1)O2 | [C][C][Branch1][C][C][Branch1][C][C][C][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch2][Ring2][=Branch2][NH2+1][C][C][Branch1][C][O][C][Branch2][Ring1][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][=C][Ring1][O][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][Ring2][Ring2][Ring1] | 1.323042 |
CC(C)(C)Cc1cnc2c(c1)C([NH2+]CC(O)C(Cc1cccc(-c3nccs3)c1)NC(=O)[C@@H]1CCCO1)CC1(CCC1)O2 | [C][C][Branch1][C][C][Branch1][C][C][C][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch2][Ring2][=Branch2][NH2+1][C][C][Branch1][C][O][C][Branch2][Ring1][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][=C][Ring1][O][N][C][=Branch1][C][=O][C@@H1][C][C][C][O][Ring1][Branch1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][Ring2][Ring2][Ring1] | 1.200795 |
COc1cc(Cl)cc(C[NH+]2CCC(NC(=O)COc3ccc(S(N)(=O)=O)cc3C)CC2)c1OC(C)C | [C][O][C][=C][C][Branch1][C][Cl][=C][C][Branch2][Ring2][Branch2][C][NH1+1][C][C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][=C][O][C][Branch1][C][C][C] | -1.702406 |
COc1cc(Cl)cc(C[NH+]2CCC(NC(=O)COc3ccc(S(N)(=O)=O)cc3)CC2)c1OC(C)C | [C][O][C][=C][C][Branch1][C][Cl][=C][C][Branch2][Ring2][#Branch1][C][NH1+1][C][C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=N][O][C][Branch1][C][C][C] | -1.970925 |
COc1ccc(-c2nsc(C)c2C(=O)/N=C(/N)NCc2cc(C)c(NC(C)=O)c(Cl)c2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][N][C][=N][S][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][/N][=C][Branch1][C][/N][N][C][C][=C][C][Branch1][C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][C][Cl][=C][Ring1][N][C][=C][Ring2][Ring1][#C] | 0.950099 |
COc1ccc(-c2nsc(C)c2C(=O)/N=C(/N)NCc2cc(Cl)c(N)c(Cl)c2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=N][S][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][/N][=C][Branch1][C][/N][N][C][C][=C][C][Branch1][C][Cl][=C][Branch1][C][N][C][Branch1][C][Cl][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][N] | 0.726321 |
CCn1cc2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)(O)C[NH2+]C4CCOCC4)cc31)N(C)S(=O)(=O)CC2 | [C][C][N][C][=C][C][=C][Branch2][Ring2][S][C][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][Branch1][C][O][C][NH2+1][C][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][N][Ring2][Ring1][#C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring2][Ring2] | 1.089174 |
CCn1cc2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C4CCOCC4)cc31)N(C)S(=O)(=O)CC2 | [C][C][N][C][=C][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][O][Ring2][Ring1][=C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring2][Ring1] | 1.397654 |
CC#Cc1cncc(-c2cccc(C3(C4CC4)NC(=[NH2+])N(C)C3=O)c2)c1 | [C][C][#C][C][=C][N][=C][C][Branch2][Ring1][P][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][=Branch1][C][=NH2+1][N][Branch1][C][C][C][Ring1][#Branch2][=O][=C][Ring1][P][=C][Ring2][Ring1][#Branch1] | 1.372807 |
CN1C(=[NH2+])NC(c2cccc(-c3cncc(Cl)c3)c2)(C2CC2)C1=O | [C][N][C][=Branch1][C][=NH2+1][N][C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][N][C][=C][N][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][=N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring2][Ring1][=Branch1][=O] | 0.600846 |
Cn1c(N)nc([C@H]2C[C@H]2c2ccccc2)cc1=O | [C][N][C][Branch1][C][N][=N][C][Branch1][=C][C@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Ring1][S][=O] | -2.388137 |
Cn1c(N)nc(C2CC2c2cccc(Br)c2)cc1=O | [C][N][C][Branch1][C][N][=N][C][Branch1][P][C][C][C][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=C][C][Ring1][P][=O] | -2.577842 |
CN1C(=O)C[C@@](C)(CCc2ccccc2)N=C1N | [C][N][C][=Branch1][C][=O][C][C@@][Branch1][C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][S][N] | -1.514904 |
CN1C(=O)C[C@](C)(CCc2ccccc2)N=C1N | [C][N][C][=Branch1][C][=O][C][C@][Branch1][C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][S][N] | -2.023393 |
COc1cncc(-c2cccc(CNc3cccnc3N)c2)c1 | [C][O][C][=C][N][=C][C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][N][C][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][#C][=C][Ring2][Ring1][Branch1] | -1.503798 |
Nc1ncccc1NCc1cccc(-c2cccnc2)c1 | [N][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N] | -1.799616 |
CN1C(=O)[C@]2(CC(C)(C)Oc3ccc(Br)cc32)N=C1N | [C][N][C][=Branch1][C][=O][C@][Branch2][Ring1][#Branch1][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Ring1][=N][N][=C][Ring2][Ring1][C][N] | -1.477142 |