DockingScore float64 0 15.3 | smiles stringlengths 11 160 | scaffold_smiles stringlengths 5 104 | selfies stringlengths 45 479 | scaffold_selfies stringlengths 23 365 |
|---|---|---|---|---|
9.600989 | O=C1CN(CCc2ccccc2)[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 | O=C1CN(CCc2ccccc2)[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 | [O][=C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][N][Ring2][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | [O][=C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][N][Ring2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
7.946206 | C=CCN1C(=O)N[C@H](c2cccc(Cl)c2Cl)C(C(=O)Nc2cc(C)on2)=C1C | O=C1NC=C(C(=O)Nc2ccon2)[C@@H](c2ccccc2)N1 | [C][=C][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][=C][Ring2][Ring1][Branch2][C] | [O][=C][N][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][=C][O][N][=Ring1][Branch1][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring2] |
8.105339 | COCCCNC(=O)c1ccc(OC)c(N)c1 | c1ccccc1 | [C][O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][N][=C][Ring1][=Branch2] | [C][=C][C][=C][C][=C][Ring1][=Branch1] |
3.87179 | Cc1cccc(C)c1-n1nnnc1C1(N2CC[NH2+]CC2)C2CC3CC(C2)CC1C3 | c1ccc(-n2nnnc2C2(N3CC[NH2+]CC3)C3CC4CC(C3)CC2C4)cc1 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][N][=N][N][=C][Ring1][Branch1][C][Branch1][=Branch2][N][C][C][NH2+1][C][C][Ring1][=Branch1][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Ring1][#C][C][Ring1][#Branch1] | [C][=C][C][=C][Branch2][Ring2][Ring2][N][N][=N][N][=C][Ring1][Branch1][C][Branch1][=Branch2][N][C][C][NH2+1][C][C][Ring1][=Branch1][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Ring1][#C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][O] |
7.713602 | CN(C(=O)c1cc(F)c(F)cc1F)[C@@H](c1ccccn1)C1CC1 | O=C(N[C@@H](c1ccccn1)C1CC1)c1ccccc1 | [C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][F][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][C][Ring1][Ring1] | [O][=C][Branch2][Ring1][C][N][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
9.843212 | Cc1cc(O)cc(C)c1NC(=O)[C@@H]1CCCC[NH2+]1 | O=C(Nc1ccccc1)[C@@H]1CCCC[NH2+]1 | [C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][NH2+1][Ring1][=Branch1] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][C][C][C][NH2+1][Ring1][=Branch1] |
10.275506 | Fc1ccc(-c2c[nH+]c3n2C[C@]2(CC[N@@H+](Cc4ccccn4)C2)C3)cc1 | c1ccc(-c2c[nH+]c3n2C[C@]2(CC[N@@H+](Cc4ccccn4)C2)C3)cc1 | [F][C][=C][C][=C][Branch2][Ring1][P][C][=C][NH1+1][=C][N][Ring1][Branch1][C][C@][Branch2][Ring1][C][C][C][N@@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N][C][Ring1][S][C][=C][Ring2][Ring1][=Branch2] | [C][=C][C][=C][Branch2][Ring1][P][C][=C][NH1+1][=C][N][Ring1][Branch1][C][C@][Branch2][Ring1][C][C][C][N@@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N][C][Ring1][S][C][=C][Ring2][Ring1][=Branch2] |
10.918657 | O=C(N[C@H]1C[C@H](CO)[C@@H](O)C1)c1ccc(F)cc1Cl | O=C(NC1CCCC1)c1ccccc1 | [O][=C][Branch1][S][N][C@H1][C][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C][Ring1][Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl] | [O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
7.154612 | CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(Cl)cc2Cl)n2nnnc2N1 | O=C(Nc1ccccc1)C1=CNc2nnnn2[C@@H]1c1ccccc1 | [C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][N][=N][N][=C][Ring1][Branch1][N][Ring2][Ring1][#Branch2] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][C][=N][N][=N][N][Ring1][Branch1][C@@H1][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] |
9.842799 | C[C@@H](NC(=O)Cc1cccs1)[C@H](c1cccs1)[NH+]1CCN(c2ccccc2F)CC1 | O=C(Cc1cccs1)NC[C@H](c1cccs1)[NH+]1CCN(c2ccccc2)CC1 | [C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][C@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][NH1+1][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N] | [O][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][C][C@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][NH1+1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] |
10.951426 | CCOC(=O)CCN(C(=S)Nc1ccccc1)C1CCCCC1 | S=C(Nc1ccccc1)NC1CCCCC1 | [C][C][O][C][=Branch1][C][=O][C][C][N][Branch1][=C][C][=Branch1][C][=S][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1] | [S][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][=Branch1] |
6.991258 | CC(=O)O[C@H]1CC[C@]2(C)[C@@H](CC[C@H]3[C@H]2CC(=O)[C@@]2(C)[C@H](C(C)=O)[C@@H]([C@H]4CCCC4=O)C[C@@H]32)C1 | O=C1C[C@H]2C3CCCC[C@@H]3CC[C@@H]2[C@@H]2C[C@H]([C@H]3CCCC3=O)CC12 | [C][C][=Branch1][C][=O][O][C@H1][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring2][#Branch2][C][C][C@H1][C@H1][Ring1][#Branch1][C][C][=Branch1][C][=O][C@@][Branch1][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][C][=O][C@@H1][Branch1][=Branch2][C@H1][C][C][C][C][Ring1][Branch1][=O][C][C@@H1][Ring2][Ring1][Ring2][Ring1][#C... | [O][=C][C][C@H1][C][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][C@@H1][Ring1][#Branch2][C@@H1][C][C@H1][Branch1][=Branch2][C@H1][C][C][C][C][Ring1][Branch1][=O][C][C][Ring2][Ring1][#Branch1][Ring1][O] |
7.125352 | Cc1n[nH]c2nc(-c3ccc4c(c3)OCO4)cc(C(=O)[O-])c12 | c1cc2c(cc1-c1ccc3cn[nH]c3n1)OCO2 | [C][C][=N][NH1][C][=N][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Branch1][Ring2][Ring1][C] | [C][=C][C][=C][Branch2][Ring1][C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][NH1][C][Ring1][Branch1][=N][Ring1][=Branch2][O][C][O][Ring1][S] |
7.004484 | CN(C)c1ncc2c(n1)CC[C@@H](NC(=O)c1cc(=O)c3ccccc3o1)C2 | O=C(N[C@@H]1CCc2ncncc2C1)c1cc(=O)c2ccccc2o1 | [C][N][Branch1][C][C][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][C@@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][Ring2][Ring1][Branch1] | [O][=C][Branch1][S][N][C@@H1][C][C][C][=N][C][=N][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O] |
10.453053 | [NH3+][C@H]1CCCN(C(=O)c2csc(-c3ccc(C(F)(F)F)cc3)n2)CC1 | O=C(c1csc(-c2ccccc2)n1)N1CCCCCC1 | [NH3+1][C@H1][C][C][C][N][Branch2][Ring1][P][C][=Branch1][C][=O][C][=C][S][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=N][Ring1][#C][C][C][Ring2][Ring1][Branch2] | [O][=C][Branch2][Ring1][C][C][=C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][N][C][C][C][C][C][C][Ring1][#Branch1] |
6.662175 | CCSc1nc(NCC(C)C)c2cnn(CCNC(=O)c3ccco3)c2n1 | O=C(NCCn1ncc2cncnc21)c1ccco1 | [C][C][S][C][=N][C][Branch1][Branch2][N][C][C][Branch1][C][C][C][=C][C][=N][N][Branch1][#C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][#C][=N][Ring2][Ring1][Branch2] | [O][=C][Branch1][P][N][C][C][N][N][=C][C][=C][N][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][C][=C][O][Ring1][Branch1] |
9.781847 | Cc1ccc2nc(C[NH2+][C@@H](C)Cc3cccs3)[nH]c2c1C | c1csc(CC[NH2+]Cc2nc3ccccc3[nH]2)c1 | [C][C][=C][C][=C][N][=C][Branch1][#C][C][NH2+1][C@@H1][Branch1][C][C][C][C][=C][C][=C][S][Ring1][Branch1][NH1][C][Ring1][#C][=C][Ring2][Ring1][Ring1][C] | [C][=C][S][C][Branch2][Ring1][C][C][C][NH2+1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][Ring2][Ring1][C] |
9.33264 | Cc1ccccc1N1CCN(C(=O)c2nnn(-c3ccc(Cl)cc3)c2-c2cccnc2)CC1 | O=C(c1nnn(-c2ccccc2)c1-c1cccnc1)N1CCN(c2ccccc2)CC1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][P][C][=Branch1][C][=O][C][N][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring2][Ring1][#Branch2] | [O][=C][Branch2][Ring1][#Branch2][C][N][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] |
10.423161 | CC(C)c1cc2n(n1)C[C@](C)(C(=O)NC1CCCCC1)N(c1cccc(Cl)c1)C2=O | O=C(NC1CCCCC1)C1Cn2nccc2C(=O)N1c1ccccc1 | [C][C][Branch1][C][C][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C@][Branch1][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring2][Ring1][Branch2][=O] | [O][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] |
9.512579 | Fc1ccc(CNc2nc(-c3ccncc3)cc3ncccc23)cc1 | c1ccc(CNc2nc(-c3ccncc3)cc3ncccc23)cc1 | [F][C][=C][C][=C][Branch2][Ring1][O][C][N][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][=N][C][=C][C][=C][Ring1][S][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2] | [C][=C][C][=C][Branch2][Ring1][O][C][N][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][=N][C][=C][C][=C][Ring1][S][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2] |
8.345838 | CC(C)Sc1nc(NCCCO)c2sc3c(c2n1)COC(C)(C)C3 | c1ncc2sc3c(c2n1)COCC3 | [C][C][Branch1][C][C][S][C][=N][C][Branch1][=Branch1][N][C][C][C][O][=C][S][C][=C][Branch1][#Branch1][C][Ring1][Branch1][=N][Ring1][=C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch2] | [C][=N][C][=C][S][C][=C][Branch1][#Branch1][C][Ring1][Branch1][=N][Ring1][=Branch2][C][O][C][C][Ring1][Branch2] |
7.687573 | O=S(=O)(c1ccccc1C(F)(F)F)N1CC[NH+](Cc2ccccc2Br)CC1 | O=S(=O)(c1ccccc1)N1CC[NH+](Cc2ccccc2)CC1 | [O][=S][=Branch1][C][=O][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][C][C][NH1+1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][C][Ring1][=C] | [O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N] |
7.178813 | O=[N+]([O-])c1cc(Br)cnc1[C@@H]1CC[NH2+]C1 | c1ccc([C@@H]2CC[NH2+]C2)nc1 | [O][=N+1][Branch1][C][O-1][C][=C][C][Branch1][C][Br][=C][N][=C][Ring1][#Branch1][C@@H1][C][C][NH2+1][C][Ring1][Branch1] | [C][=C][C][=C][Branch1][Branch2][C@@H1][C][C][NH2+1][C][Ring1][Branch1][N][=C][Ring1][O] |
7.254028 | COCc1cc(=O)c([O-])c([C@@H](CC(=O)N2CCOCC2)c2cc3ccc(OC)cc3n(C)c2=O)o1 | O=C(C[C@H](c1cc(=O)cco1)c1cc2ccccc2[nH]c1=O)N1CCOCC1 | [C][O][C][C][=C][C][=Branch1][C][=O][C][Branch1][C][O-1][=C][Branch2][Ring2][#Branch1][C@@H1][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][Branch1][C][C][C][Ring1][=N][=O][O][Ring2][Ring1][S] | [O][=C][Branch2][Ring1][#C][C][C@H1][Branch1][N][C][=C][C][=Branch1][C][=O][C][=C][O][Ring1][#Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring1][#Branch2][=O][N][C][C][O][C][C][Ring1][=Branch1] |
11.149042 | Cc1ccc2nc(C[N@H+]3CCC[C@@H]3c3cc(C(C)C)on3)[nH]c2c1C | c1ccc2[nH]c(C[N@H+]3CCC[C@@H]3c3ccon3)nc2c1 | [C][C][=C][C][=C][N][=C][Branch2][Ring1][#Branch1][C][N@H1+1][C][C][C][C@@H1][Ring1][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][O][N][=Ring1][Branch2][NH1][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1][C] | [C][=C][C][=C][NH1][C][Branch1][S][C][N@H1+1][C][C][C][C@@H1][Ring1][Branch1][C][C][=C][O][N][=Ring1][Branch1][=N][C][Ring1][S][=C][Ring2][Ring1][Ring2] |
6.708033 | NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccs2)cc1 | O=C(NC(=S)Nc1ccccc1)c1cccs1 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][P] | [O][=C][Branch1][#C][N][C][=Branch1][C][=S][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1] |
7.753494 | Cc1nc(-c2ccccc2)ncc1C(=O)N1CCN(c2ccccc2F)CC1 | O=C(c1cnc(-c2ccccc2)nc1)N1CCN(c2ccccc2)CC1 | [C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][Ring1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N] | [O][=C][Branch2][Ring1][Ring1][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] |
10.332794 | [NH3+]C1CC[NH+](Cc2ccccc2-c2ccco2)CC1 | c1coc(-c2ccccc2C[NH+]2CCCCC2)c1 | [NH3+1][C][C][C][NH1+1][Branch1][P][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring2][Ring1][C] | [C][=C][O][C][Branch2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][C] |
10.652163 | COc1cccc(CNC(=O)CC[C@H]2CCCN(C(=O)CCc3scnc3C)C2)c1 | O=C(CC[C@H]1CCCN(C(=O)CCc2cncs2)C1)NCc1ccccc1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][P][C][N][C][=Branch1][C][=O][C][C][C@H1][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][S][C][=N][C][=Ring1][Branch1][C][C][Ring1][S][=C][Ring2][Ring1][N] | [O][=C][Branch2][Ring1][#Branch2][C][C][C@H1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][C][=C][N][=C][S][Ring1][Branch1][C][Ring1][#C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
10.245916 | Cc1cn[nH]c1C[C@H]1CCCN(C(=O)c2ccc(=O)n(C)c2)C1 | O=C(c1ccc(=O)[nH]c1)N1CCC[C@H](Cc2ccn[nH]2)C1 | [C][C][C][=N][NH1][C][=Ring1][Branch1][C][C@H1][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][Branch2][C][Ring1][S] | [O][=C][Branch1][N][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1][N][C][C][C][C@H1][Branch1][=Branch2][C][C][=C][C][=N][NH1][Ring1][Branch1][C][Ring1][N] |
8.643938 | O=C([O-])C12C[C@H]3C[C@@H](C1)CC(n1ncc(Nc4ccc(Br)cc4)c(Cl)c1=O)(C3)C2 | O=c1cc(Nc2ccccc2)cnn1C12CC3C[C@H](C1)C[C@@H](C3)C2 | [O][=C][Branch1][C][O-1][C][C][C@H1][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][C][C][Branch2][Ring1][O][N][N][=C][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=C][Branch1][C][Cl][C][Ring1][#C][=O][Branch1][Branch1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][#Branch2] | [O][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][=N][C][C][C][C][C@H1][Branch1][Ring2][C][Ring1][=Branch1][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][#Branch2] |
6.998877 | COc1cccc(-c2noc(CNC(=O)CCCN(c3cc(C)cc(C)c3)S(C)(=O)=O)n2)c1 | O=C(CCCNc1ccccc1)NCc1nc(-c2ccccc2)no1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][=C][C][=N][O][C][Branch2][Ring2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][#C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=N][Ring2][Ring1][=Branch2][=C][Ring2][Ring1][#C] | [O][=C][Branch1][=N][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O] |
7.908139 | O=C(CCCc1ccc(F)cc1)N1CCC2(CC1)OCCC[C@@H]2O | O=C(CCCc1ccccc1)N1CCC2(CCCCO2)CC1 | [O][=C][Branch1][#C][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][C][C@@H1][Ring1][Branch2][O] | [O][=C][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][Branch2][C][C][C][C][O][Ring1][=Branch1][C][C][Ring1][O] |
5.995197 | COc1ccc(Cl)cc1-n1cccc1C(=O)[O-] | c1ccc(-n2cccc2)cc1 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][O-1] | [C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][=C][Ring1][O] |
9.114818 | CC(C)CC[C@@]1(C2CCN(C(=O)[C@H]3CC(=O)c4ccccc43)CC2)NC(=O)N(CC[NH+](C)C)C1=O | O=C1NC(=O)C(C2CCN(C(=O)[C@H]3CC(=O)c4ccccc43)CC2)N1 | [C][C][Branch1][C][C][C][C][C@@][Branch2][Ring1][P][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C@H1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][Ring2][Ring1][C][N][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][NH1+1][Branch1][C][C][C][C][Ring2][Ring1][=N][=O] | [O][=C][N][C][=Branch1][C][=O][C][Branch2][Ring1][P][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C@H1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][Ring2][Ring1][C][N][Ring2][Ring1][Branch2] |
7.089119 | Ic1ccc(Oc2ccc3c(c2)OCCO3)nc1 | c1ccc(Oc2ccc3c(c2)OCCO3)nc1 | [I][C][=C][C][=C][Branch2][Ring1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][N][=C][Ring1][P] | [C][=C][C][=C][Branch2][Ring1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][N][=C][Ring1][P] |
6.81182 | Cc1ccc(-c2ncc(C(=O)[O-])c(NC(C)C)n2)cc1 | c1ccc(-c2ncccn2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | [C][=C][C][=C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][N] |
7.731832 | Cc1ccc(S(=O)(=O)N(C)[C@H](C)c2ccccn2)cc1N(C)C | O=S(=O)(NCc1ccccn1)c1ccccc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][N][Branch1][C][C][C] | [O][=S][=Branch1][C][=O][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
7.080927 | CC1=CC2(CCN(C(=O)C[NH+]3CCN(c4ncccn4)CC3)CC2)OCC1 | O=C(C[NH+]1CCN(c2ncccn2)CC1)N1CCC2(C=CCCO2)CC1 | [C][C][=C][C][Branch2][Ring2][Ring1][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][NH1+1][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][C][Ring2][Ring1][Branch1][O][C][C][Ring2][Ring1][#Branch2] | [O][=C][Branch2][Ring1][Ring2][C][NH1+1][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][N][C][C][C][Branch1][Branch2][C][=C][C][C][O][Ring1][=Branch1][C][C][Ring1][O] |
7.380253 | CSC[C@H](CCO)Nc1ncnc2c1c(Br)nn2C | c1ncc2cn[nH]c2n1 | [C][S][C][C@H1][Branch1][Ring2][C][C][O][N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][Br][=N][N][Ring1][=Branch1][C] | [C][=N][C][=C][C][=N][NH1][C][Ring1][Branch1][=N][Ring1][=Branch2] |
11.850766 | COc1ccccc1N1C(=O)[C@H]2C(C(C)=O)=NN(c3cccc(Cl)c3)[C@@H]2C1=O | O=C1[C@H]2C=NN(c3ccccc3)[C@@H]2C(=O)N1c1ccccc1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][C][Branch1][=Branch1][C][Branch1][C][C][=O][=N][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C@@H1][Ring1][#C][C][Ring2][Ring1][Ring1][=O] | [O][=C][C@H1][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][O][C][=Branch1][C][=O][N][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
9.025961 | CC[N@@H+]1CCNC(=O)[C@H]1CC(=O)NCc1ccc2c(c1)CCCO2 | O=C(C[C@H]1[NH2+]CCNC1=O)NCc1ccc2c(c1)CCCO2 | [C][C][N@@H1+1][C][C][N][C][=Branch1][C][=O][C@H1][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][O][Ring1][#Branch1] | [O][=C][Branch1][O][C][C@H1][NH2+1][C][C][N][C][Ring1][=Branch1][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][O][Ring1][#Branch1] |
11.626423 | O=C1c2cccn2[C@H]2C[N@H+](Cc3ccco3)C[C@@H]2N1Cc1ccccc1 | O=C1c2cccn2[C@H]2C[N@H+](Cc3ccco3)C[C@@H]2N1Cc1ccccc1 | [O][=C][C][=C][C][=C][N][Ring1][Branch1][C@H1][C][N@H1+1][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C@@H1][Ring1][O][N][Ring2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | [O][=C][C][=C][C][=C][N][Ring1][Branch1][C@H1][C][N@H1+1][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C@@H1][Ring1][O][N][Ring2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
9.036457 | C[C@H](CO)[NH2+][C@H]1CCc2c(F)ccc(Br)c21 | c1ccc2c(c1)CCC2 | [C][C@H1][Branch1][Ring1][C][O][NH2+1][C@H1][C][C][C][=C][Branch1][C][F][C][=C][C][Branch1][C][Br][=C][Ring1][Branch2][Ring1][O] | [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] |
9.716159 | CC[C@@H](NC(=O)CCCc1ccc(Cl)cc1)c1ccc(C)cn1 | O=C(CCCc1ccccc1)NCc1ccccn1 | [C][C][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][C][C][=N][Ring1][#Branch1] | [O][=C][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1] |
6.972393 | CCn1c([O-])cc(C)c(C(=O)c2ccccc2)c1=O | O=C(c1ccccc1)c1ccc[nH]c1=O | [C][C][N][C][Branch1][C][O-1][=C][C][Branch1][C][C][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][=O] | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O] |
10.17961 | Fc1ccc(CNc2nc3c(-c4ccccc4)nnn3c3ccccc23)cc1 | c1ccc(CNc2nc3c(-c4ccccc4)nnn3c3ccccc23)cc1 | [F][C][=C][C][=C][Branch2][Ring1][P][C][N][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][N][Ring1][O][C][=C][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1][C][=C][Ring2][Ring1][O] | [C][=C][C][=C][Branch2][Ring1][P][C][N][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][N][Ring1][O][C][=C][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1][C][=C][Ring2][Ring1][O] |
7.514153 | CN(c1nc2ccccc2n2c(-c3cccc([N+](=O)[O-])c3)nnc12)S(=O)(=O)c1ccccc1 | O=S(=O)(Nc1nc2ccccc2n2c(-c3ccccc3)nnc12)c1ccccc1 | [C][N][Branch2][Ring2][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][=N][N][=C][Ring2][Ring1][=Branch1][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | [O][=S][=Branch1][C][=O][Branch2][Ring1][S][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring2][Ring1][Ring1][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
8.480035 | C[C@H]1CCc2c(sc3c2c(=O)n(C)c2nncn32)C1 | O=c1[nH]c2nncn2c2sc3c(c12)CCCC3 | [C][C@H1][C][C][C][=C][Branch2][Ring1][#Branch1][S][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=N][N][=C][N][Ring1][O][Ring1][Branch1][C][Ring2][Ring1][C] | [O][=C][NH1][C][=N][N][=C][N][Ring1][Branch1][C][S][C][=C][Branch1][=Branch1][C][Ring1][N][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1] |
10.163959 | CN(C)c1cccc(C(=O)N[C@H]2CCC[C@H](OC(=O)Nc3ccc(F)cc3)C2)c1 | O=C(Nc1ccccc1)O[C@H]1CCC[C@H](NC(=O)c2ccccc2)C1 | [C][N][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C@H1][C][C][C][C@H1][Branch2][Ring1][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][P][=C][Ring2][Ring1][#Branch2] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][C][C][C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C] |
8.57305 | O=C([C@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1)N1CCCCC1 | O=C([C@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1)N1CCCCC1 | [O][=C][Branch2][Ring2][C][C@H1][C][C][C][N][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring1][N][C][C][C][C][C][Ring1][=Branch1] | [O][=C][Branch2][Ring2][C][C@H1][C][C][C][N][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring1][N][C][C][C][C][C][Ring1][=Branch1] |
9.421112 | O=C(c1cccs1)N1CC2(C[C@@H](OCC3CCOCC3)CS2)C1 | O=C(c1cccs1)N1CC2(C[C@@H](OCC3CCOCC3)CS2)C1 | [O][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][C][C][Branch2][Ring1][Ring1][C][C@@H1][Branch1][O][O][C][C][C][C][O][C][C][Ring1][=Branch1][C][S][Ring1][=N][C][Ring1][S] | [O][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][C][C][Branch2][Ring1][Ring1][C][C@@H1][Branch1][O][O][C][C][C][C][O][C][C][Ring1][=Branch1][C][S][Ring1][=N][C][Ring1][S] |
6.527053 | N#C[C@@]1(c2ccccc2)CC1(c1ccccc1)c1ccccc1 | c1ccc(C2CC2(c2ccccc2)c2ccccc2)cc1 | [N][#C][C@@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | [C][=C][C][=C][Branch2][Ring1][Branch2][C][C][C][Ring1][Ring1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] |
7.606663 | COc1ccc(Cl)cc1NC(=O)c1c(OC)cc(=O)n2c1CCCC2 | O=C(Nc1ccccc1)c1ccc(=O)n2c1CCCC2 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][Ring1][O][C][=C][C][=Branch1][C][=O][N][C][=Ring1][=Branch2][C][C][C][C][Ring1][=Branch1] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=Branch1][C][=O][N][C][=Ring1][#Branch1][C][C][C][C][Ring1][=Branch1] |
8.612826 | CC(=O)Nc1ccc(OC(=O)c2ccccc2Br)cc1 | O=C(Oc1ccccc1)c1ccccc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][=C][Ring1][S] | [O][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
7.042303 | COc1cc([O-])c2c(c1)C(=O)C1=C(C2=O)[C@H](C)O[C@H](C)[C@@H]1O | O=C1C2=C(COCC2)C(=O)c2ccccc21 | [C][O][C][=C][C][Branch1][C][O-1][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][Branch2][=O][C@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C@@H1][Ring1][#Branch2][O] | [O][=C][C][=C][Branch1][#Branch1][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C] |
13.230584 | O=C(Nc1ccc(F)cc1)N1CCC(O)(c2csc(C[N@@H+]3CC[C@@H](O)C3)n2)CC1 | O=C(Nc1ccccc1)N1CCC(c2csc(C[NH+]3CCCC3)n2)CC1 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][C][Branch1][C][O][Branch2][Ring1][Branch1][C][=C][S][C][Branch1][N][C][N@@H1+1][C][C][C@@H1][Branch1][C][O][C][Ring1][=Branch1][=N][Ring1][N][C][C][Ring2][Ring1][Ring1] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][C][C][=C][S][C][Branch1][=Branch2][C][NH1+1][C][C][C][C][Ring1][Branch1][=N][Ring1][O][C][C][Ring1][P] |
11.350336 | COCCCN1C(=O)/C(=C/c2c[nH]c3ccccc23)S/C1=[NH+]\c1ccccc1 | O=C1N/C(=[NH+]/c2ccccc2)S/C1=C\c1c[nH]c2ccccc12 | [C][O][C][C][C][N][C][=Branch1][C][=O][/C][=Branch1][#C][=C][/C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][S][/C][Ring1][S][=NH1+1][\C][=C][C][=C][C][=C][Ring1][=Branch1] | [O][=C][N][/C][=Branch1][#Branch2][=NH1+1][/C][=C][C][=C][C][=C][Ring1][=Branch1][S][/C][Ring1][N][=C][\C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] |
8.426014 | O=S(=O)(NCc1ccccc1)c1ccc(Cl)cc1 | O=S(=O)(NCc1ccccc1)c1ccccc1 | [O][=S][=Branch1][C][=O][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | [O][=S][=Branch1][C][=O][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
8.30695 | Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1 | O=S(=O)(Nc1cccnc1)c1ccccc1 | [N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][S] | [O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
10.487674 | CCCCC(=O)/[NH+]=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)c(Cl)c1 | [NH+]=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 | [C][C][C][C][C][=Branch1][C][=O][/NH1+1][=C][\S][C@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Ring1][#Branch1][N][Ring1][#Branch2][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][Cl][=C][Ring1][=Branch2] | [NH1+1][=C][S][C@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Ring1][#Branch1][N][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] |
7.469998 | CCc1c(C)nc2n(c1=O)C[C@H](C(=O)N1CCN(C(=O)c3ccco3)CC1)CS2 | O=C(c1ccco1)N1CCN(C(=O)[C@@H]2CSc3nccc(=O)n3C2)CC1 | [C][C][C][=C][Branch1][C][C][N][=C][N][Branch1][Branch1][C][Ring1][#Branch1][=O][C][C@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N][C][S][Ring2][Ring1][#Branch1] | [O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][S][C][=N][C][=C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][Ring1][O][C][C][Ring2][Ring1][Ring1] |
10.904442 | O=C(N[C@H]1CCN(c2nccn3cnnc23)C1)c1cc2ccccc2[nH]1 | O=C(N[C@H]1CCN(c2nccn3cnnc23)C1)c1cc2ccccc2[nH]1 | [O][=C][Branch2][Ring1][Branch2][N][C@H1][C][C][N][Branch1][=C][C][=N][C][=C][N][C][=N][N][=C][Ring1][=Branch2][Ring1][Branch1][C][Ring1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | [O][=C][Branch2][Ring1][Branch2][N][C@H1][C][C][N][Branch1][=C][C][=N][C][=C][N][C][=N][N][=C][Ring1][=Branch2][Ring1][Branch1][C][Ring1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] |
6.562935 | CC1=NOC(=O)/C1=C\c1ccc([N+](=O)[O-])cc1 | O=C1ON=C/C1=C/c1ccccc1 | [C][C][=N][O][C][=Branch1][C][=O][/C][Ring1][=Branch1][=C][\C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2] | [O][=C][O][N][=C][/C][Ring1][Branch1][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1] |
7.56369 | Cc1c(NC(=O)NCc2ccccc2)cccc1NC(=O)c1ccccc1 | O=C(NCc1ccccc1)Nc1cccc(NC(=O)c2ccccc2)c1 | [C][C][=C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C] |
6.233736 | Cc1cc(N)ccc1N1CCCS1(=O)=O | O=S1(=O)CCCN1c1ccccc1 | [C][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O] | [O][=S][=Branch1][C][=O][C][C][C][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
8.00872 | CCN(Cc1ccc2c(c1)OCCO2)C(=O)c1cc(C)on1 | O=C(NCc1ccc2c(c1)OCCO2)c1ccon1 | [C][C][N][Branch2][Ring1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1] | [O][=C][Branch2][Ring1][Ring1][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][C][=C][O][N][=Ring1][Branch1] |
6.501163 | CCOc1ncccc1C(=O)N1CCOC[C@H]1C#N | O=C(c1cccnc1)N1CCOCC1 | [C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][C@H1][Ring1][=Branch1][C][#N] | [O][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1] |
6.949725 | CCN(C(=O)c1sc(C(C)C)nc1C)[C@H]1COC[C@H]1O | O=C(N[C@@H]1CCOC1)c1cncs1 | [C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][S][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][C][=Ring1][Branch2][C][C@H1][C][O][C][C@H1][Ring1][Branch1][O] | [O][=C][Branch1][=Branch2][N][C@@H1][C][C][O][C][Ring1][Branch1][C][=C][N][=C][S][Ring1][Branch1] |
8.711526 | COc1ccc(CNC(=O)CSc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2)cc1OC | O=C(CSc1nccc(-c2ccccc2)n1)NCc1ccccc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch2][C][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][P][C][=C][Ring2][Ring1][=N][O][C] | [O][=C][Branch2][Ring1][Branch1][C][S][C][=N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
7.039025 | CN1C(=O)N(c2ccccc2)[C@H](n2cncn2)C1(C)C | O=C1NC[C@@H](n2cncn2)N1c1ccccc1 | [C][N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][Ring1][P][Branch1][C][C][C] | [O][=C][N][C][C@@H1][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][N][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] |
9.418833 | CC[C@H]1CCc2c(sc(NC(=O)C[NH+]3C[C@@H](C)O[C@H](C)C3)c2C#N)C1 | O=C(C[NH+]1CCOCC1)Nc1cc2c(s1)CCCC2 | [C][C][C@H1][C][C][C][=C][Branch2][Ring1][#C][S][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][NH1+1][C][C@@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2][=C][Ring1][P][C][#N][C][Ring2][Ring1][#Branch1] | [O][=C][Branch1][#Branch2][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1] |
12.264455 | Cc1nc2cc(C(=O)N[C@@H]3CCC[N@@H+](Cc4ccc(F)cc4)C3)ccc2[nH]1 | O=C(N[C@@H]1CCC[N@@H+](Cc2ccccc2)C1)c1ccc2[nH]cnc2c1 | [C][C][=N][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@@H1][C][C][C][N@@H1+1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=C][=C][C][=C][Ring2][Ring1][#Branch1][NH1][Ring2][Ring1][#Branch2] | [O][=C][Branch2][Ring1][Branch1][N][C@@H1][C][C][C][N@@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][C][=C][C][=C][NH1][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2] |
6.557258 | C/C(=N\c1ccc(S(N)(=O)=O)cc1)c1c(-c2ccccc2)nn(-c2nc3ccccc3s2)c1[O-] | C(=Nc1ccccc1)c1cn(-c2nc3ccccc3s2)nc1-c1ccccc1 | [C][/C][=Branch2][Ring1][Ring2][=N][\C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=Ring2][Ring1][Ring2][O-1] | [C][=Branch1][#Branch2][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][N][=C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
8.957641 | CN1C[C@@H](C(=O)Nc2ccc3c(c2)CCO3)CC1=O | O=C1C[C@H](C(=O)Nc2ccc3c(c2)CCO3)CN1 | [C][N][C][C@@H1][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][C][C][Ring1][P][=O] | [O][=C][C][C@H1][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][C][N][Ring1][P] |
5.381728 | Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4ccc5c(c4)OCO5)cc3O)oc2c1 | O=C(NC(=S)Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc2c(c1)OCO2 | [C][C][=C][C][=C][N][=C][Branch2][Ring2][#Branch1][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1][O][O][C][Ring2][Ring1][O][=C][Ring2][Ring1][#C] | [O][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=S][N][C][=C][C][=C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][Ring1][#C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] |
10.170924 | Cc1cc(C[C@H](C)NC(=O)c2c[nH]nc2C2CCCCC2)[nH]n1 | O=C(NCCc1ccn[nH]1)c1c[nH]nc1C1CCCCC1 | [C][C][C][=C][Branch2][Ring1][#Branch2][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][NH1][N][=Ring2][Ring1][=Branch1] | [O][=C][Branch1][O][N][C][C][C][=C][C][=N][NH1][Ring1][Branch1][C][=C][NH1][N][=C][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1] |
9.825886 | Cn1c(SCC(=O)Nc2ccc(F)cc2F)nc2c([nH]c3ccccc32)c1=O | O=C(CSc1nc2c([nH]c3ccccc32)c(=O)[nH]1)Nc1ccccc1 | [C][N][C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=N][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring2][Ring1][#Branch2][=O] | [O][=C][Branch2][Ring1][O][C][S][C][=N][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=Branch1][C][=O][NH1][Ring1][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
7.104932 | CSc1nc(NCCO)c2sc3nc(C(C)C)c4c(c3c2n1)CCC4 | c1ncc2sc3ncc4c(c3c2n1)CCC4 | [C][S][C][=N][C][Branch1][Branch1][N][C][C][O][=C][S][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][C][=Branch1][O][=C][Ring1][=Branch2][C][Ring1][N][=N][Ring2][Ring1][Ring2][C][C][C][Ring1][Branch2] | [C][=N][C][=C][S][C][=N][C][=C][C][=Branch1][#Branch2][=C][Ring1][=Branch1][C][Ring1][=Branch2][=N][Ring1][=N][C][C][C][Ring1][Branch2] |
6.2391 | C/C(=C\c1c(C)c([N+](=O)[O-])c(C)c(C)c1[N+](=O)[O-])C(=O)[O-] | c1ccccc1 | [C][/C][=Branch2][Ring1][#C][=C][\C][=C][Branch1][C][C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][N][N+1][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1] | [C][=C][C][=C][C][=C][Ring1][=Branch1] |
8.690969 | Cc1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 | O=S(=O)(Nc1ccccc1)c1ccccc1 | [C][C][=C][C][=C][Branch2][Ring1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | [O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
8.349863 | O=C1/C(=C/c2ccccc2[N+](=O)[O-])SC(=S)N1[C@H]1CCS(=O)(=O)C1 | O=C1/C(=C/c2ccccc2)SC(=S)N1[C@H]1CCS(=O)(=O)C1 | [O][=C][/C][=Branch1][#C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][S][C][=Branch1][C][=S][N][Ring1][S][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] | [O][=C][/C][=Branch1][#Branch2][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Branch1][C][=S][N][Ring1][=N][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] |
6.886486 | COc1ccc([C@@H]2CCCN2S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 | O=S(=O)(c1ccccc1)N1CCC[C@H]1c1ccccc1 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C@@H1][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][#Branch1] | [O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
6.465278 | CCn1c(SCC(=O)c2cn(C)c3ccccc23)nnc1-c1ccc2c(c1)OCCCO2 | O=C(CSc1nnc(-c2ccc3c(c2)OCCCO3)[nH]1)c1c[nH]c2ccccc12 | [C][C][N][C][Branch2][Ring1][#Branch1][S][C][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=N][N][=C][Ring2][Ring1][Ring1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2] | [O][=C][Branch2][Ring1][=C][C][S][C][=N][N][=C][Branch2][Ring1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][NH1][Ring1][S][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] |
9.740343 | CCCCCCCCNC(=O)c1nnc2n(c1=O)CCN2c1ccccc1 | O=c1cnnc2n1CCN2c1ccccc1 | [C][C][C][C][C][C][C][C][N][C][=Branch1][C][=O][C][=N][N][=C][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C][C][N][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | [O][=C][C][=N][N][=C][N][Ring1][=Branch1][C][C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
11.359155 | Oc1cccc(Nc2nc(NCc3ccco3)c3ccccc3n2)c1 | c1ccc(Nc2nc(NCc3ccco3)c3ccccc3n2)cc1 | [O][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=N][C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][P][=C][Ring2][Ring1][Branch2] | [C][=C][C][=C][Branch2][Ring1][O][N][C][=N][C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][P][C][=C][Ring2][Ring1][Branch2] |
7.572747 | O=C(Cn1nc(-c2ccc(Br)cc2)ccc1=O)N1CCC(Cc2ccccc2)CC1 | O=C(Cn1nc(-c2ccccc2)ccc1=O)N1CCC(Cc2ccccc2)CC1 | [O][=C][Branch2][Ring1][Branch2][C][N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][C][Ring1][=N][=O][N][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N] | [O][=C][Branch2][Ring1][Branch1][C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Ring1][N][=O][N][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N] |
8.666749 | [NH2+]=C1/C(=C/c2ccc(O)cc2)C(=O)[NH+]=C2SC(C(F)(F)F)=NN12 | [NH2+]=C1/C(=C/c2ccccc2)C(=O)[NH+]=C2SC=NN12 | [NH2+1][=C][/C][=Branch1][=N][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][NH1+1][=C][S][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Ring2][Ring1][=Branch1][Ring1][=Branch2] | [NH2+1][=C][/C][=Branch1][#Branch2][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1+1][=C][S][C][=N][N][Ring1][P][Ring1][Branch1] |
9.70586 | OCC1(CCCc2ccccc2)CC[NH+](Cc2cccnc2)CC1 | c1ccc(CCCC2CC[NH+](Cc3cccnc3)CC2)cc1 | [O][C][C][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch1] | [C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][C][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1] |
8.348662 | CC(C)[C@H]1CC[C@](C)(C(=O)OCc2ccc3c(c2)OCO3)C1 | O=C(OCc1ccc2c(c1)OCO2)C1CCCC1 | [C][C][Branch1][C][C][C@H1][C][C][C@][Branch1][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring2][Ring1][Ring1] | [O][=C][Branch2][Ring1][C][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1] |
8.713549 | CN(C)C(=O)N1CCC(C(=O)Nc2ccc(C#N)cc2)CC1 | O=C(Nc1ccccc1)C1CCNCC1 | [C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][Ring1][P] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][C][C][Ring1][=Branch1] |
9.230515 | COC(=O)CNC(=O)c1cc(-c2ccc(OC)c(OC)c2)nc2ccccc12 | c1ccc(-c2ccc3ccccc3n2)cc1 | [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][=N][C][=C][C][=C][C][=C][Ring2][Ring1][Ring2][Ring1][=Branch1] | [C][=C][C][=C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][Ring1][S] |
6.506353 | CCOC(=O)c1sc(Br)nc1Br | c1cscn1 | [C][C][O][C][=Branch1][C][=O][C][S][C][Branch1][C][Br][=N][C][=Ring1][=Branch1][Br] | [C][=C][S][C][=N][Ring1][Branch1] |
11.051488 | O=c1[nH]c2ccccc2nc1[C@H](Sc1nc2ccccc2[nH]1)c1ccccc1 | O=c1[nH]c2ccccc2nc1[C@H](Sc1nc2ccccc2[nH]1)c1ccccc1 | [O][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][C@H1][Branch1][#C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | [O][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][C@H1][Branch1][#C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] |
6.467008 | CCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1O[C@H](C)C(=O)NCCCC(=O)[O-] | O=c1c(-c2nccs2)coc2ccccc12 | [C][C][C][=C][C][C][=Branch1][C][=O][C][Branch1][O][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][=C][O][C][=Ring1][=N][C][=C][Ring1][P][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][=Branch1][C][=O][O-1] | [O][=C][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][=C][O][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1] |
9.232356 | CC(C)c1nccc(C(=O)NCCCn2ncc3ccccc32)n1 | O=C(NCCCn1ncc2ccccc21)c1ccncn1 | [C][C][Branch1][C][C][C][=N][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=N][Ring2][Ring1][Branch1] | [O][=C][Branch2][Ring1][C][N][C][C][C][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][C][=N][C][=N][Ring1][=Branch1] |
11.902737 | C[C@@H](C(=O)N(CCO)Cc1ncc[nH]1)[N@H+](C)C1CCCCC1 | O=C(C[NH2+]C1CCCCC1)NCc1ncc[nH]1 | [C][C@@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][=N][C][=C][NH1][Ring1][Branch1][N@H1+1][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1] | [O][=C][Branch1][O][C][NH2+1][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][=N][C][=C][NH1][Ring1][Branch1] |
7.01335 | CCOc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(OC)ccc3OC)CC2=O)cc1 | O=C(COC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1)Nc1ccccc1 | [C][C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][N][C][C@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C][C][C][Ring2][Ring1][=Branch1][=O][C][=C][Ring2][Ring1][=N] | [O][=C][Branch2][Ring1][O][C][O][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
10.7296 | CCNC(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1 | c1ccc(-c2nc3ccccc3[nH]2)cc1 | [C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][Ring1][#C] | [C][=C][C][=C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][Ring1][#C] |
6.489915 | CCOC(=O)C1=C([NH3+])OC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@]12C(=O)N(C)c1ccccc12 | O=C1C[C@@H](c2ccccc2)CC2=C1[C@@]1(C=CO2)C(=O)Nc2ccccc21 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][NH3+1][O][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C@@H1][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring1][#C][C@][Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | [O][=C][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring1][N][C@@][Branch1][=Branch1][C][=C][O][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N] |
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