DockingScore float64 0 15.3 | smiles stringlengths 11 160 | scaffold_smiles stringlengths 5 104 | selfies stringlengths 45 479 | scaffold_selfies stringlengths 23 365 |
|---|---|---|---|---|
8.639935 | CCOC(=O)c1sc(NC(=O)C=C(C)C)c(C(=O)OCC)c1C | c1ccsc1 | [C][C][O][C][=Branch1][C][=O][C][S][C][Branch1][N][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C][=Ring1][P][C] | [C][C][=C][S][C][=Ring1][Branch1] |
7.272536 | CS(=O)(=O)N1CCN(C(=O)c2ccc(-n3ccnc3)nn2)CC1 | O=C(c1ccc(-n2ccnc2)nn1)N1CCNCC1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][N][=N][Ring1][O][C][C][Ring2][Ring1][Ring1] | [O][=C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][N][=N][Ring1][O][N][C][C][N][C][C][Ring1][=Branch1] |
6.517349 | O=C([C@@H]1COc2ccccc2O1)N1CCN(S(=O)(=O)c2cccc3nonc23)CC1 | O=C([C@@H]1COc2ccccc2O1)N1CCN(S(=O)(=O)c2cccc3nonc23)CC1 | [O][=C][Branch1][#C][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][N][C][C][N][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=N][O][N][=C][Ring1][=Branch2][Ring1][Branch1][C][C][Ring2][Ring1][C] | [O][=C][Branch1][#C][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][N][C][C][N][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=N][O][N][=C][Ring1][=Branch2][Ring1][Branch1][C][C][Ring2][Ring1][C] |
9.590801 | [NH3+]CC(=O)N1C[C@H](c2cccc(F)c2F)[C@@H]2[C@@H]1C1CC[NH+]2CC1 | c1ccc([C@H]2CN[C@H]3C4CC[NH+](CC4)[C@H]23)cc1 | [NH3+1][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][=N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][C@@H1][C@@H1][Ring1][=N][C][C][C][NH1+1][Ring1][=Branch1][C][C][Ring1][=Branch1] | [C][=C][C][=C][Branch2][Ring1][Ring2][C@H1][C][N][C@H1][C][C][C][NH1+1][Branch1][Branch1][C][C][Ring1][=Branch1][C@H1][Ring1][O][Ring1][Branch2][C][=C][Ring1][P] |
9.320737 | O=C(CSc1nc2ccccc2c(=O)n1Cc1ccccc1)Nc1ccccc1[N+](=O)[O-] | O=C(CSc1nc2ccccc2c(=O)n1Cc1ccccc1)Nc1ccccc1 | [O][=C][Branch2][Ring1][=N][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1] | [O][=C][Branch2][Ring1][=N][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
10.447349 | O=C(OCc1ccc2nn[nH]c2c1)c1ccc(C(F)(F)F)cc1 | O=C(OCc1ccc2nn[nH]c2c1)c1ccccc1 | [O][=C][Branch1][S][O][C][C][=C][C][=C][N][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | [O][=C][Branch1][S][O][C][C][=C][C][=C][N][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] |
6.170406 | CC[C@H]1CCCCN1S(=O)(=O)c1c(C)n(C)c(=O)n(C)c1=O | O=c1[nH]cc(S(=O)(=O)N2CCCCC2)c(=O)[nH]1 | [C][C][C@H1][C][C][C][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch2][=O] | [O][=C][NH1][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][S] |
9.85042 | C[C@H](NC(=O)c1cc(O)nc2ccccc12)[C@@H]1C[C@H]2CC[C@@H]1C2 | O=C(NC[C@@H]1C[C@H]2CC[C@@H]1C2)c1ccnc2ccccc12 | [C][C@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C@@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][Ring1][Branch1] | [O][=C][Branch1][=C][N][C][C@@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][Ring1][Branch1][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] |
10.832666 | CCCc1n[nH]c(SCC[C@@H]2CCC[N@@H+]2C)n1 | c1n[nH]c(SCC[C@@H]2CCC[NH2+]2)n1 | [C][C][C][C][=N][NH1][C][Branch1][N][S][C][C][C@@H1][C][C][C][N@@H1+1][Ring1][Branch1][C][=N][Ring1][=C] | [C][=N][NH1][C][Branch1][O][S][C][C][C@@H1][C][C][C][NH2+1][Ring1][Branch1][=N][Ring1][=N] |
10.172104 | O=C(Nc1ccc(F)cc1)Nc1ccc(F)cc1F | O=C(Nc1ccccc1)Nc1ccccc1 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
10.45765 | Cc1ccc(C(=O)NC[C@@H](C)c2ccccc2)c(C)c1 | O=C(NCCc1ccccc1)c1ccccc1 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Ring1] | [O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
10.960812 | CC[C@H](C)NC(=O)[C@H](C)NC(=O)Nc1cccc2ccccc12 | c1ccc2ccccc2c1 | [C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | [C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] |
10.635811 | CCOC(C)(C)CNC(=O)NC[C@@H]1CCCS1 | C1CCSC1 | [C][C][O][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][S][Ring1][Branch1] | [C][C][C][S][C][Ring1][Branch1] |
7.210027 | O=C(CSc1nc2ccccc2o1)N1CCN(C(=O)C2CC2)CC1 | O=C(CSc1nc2ccccc2o1)N1CCN(C(=O)C2CC2)CC1 | [O][=C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][N][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][O] | [O][=C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][N][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][O] |
10.35596 | COc1ccc(NC(=O)[C@@H](NC(=O)[C@@H]2Cc3ccccc3C[NH2+]2)c2ccccc2)cc1 | O=C(N[C@H](C(=O)Nc1ccccc1)c1ccccc1)[C@@H]1Cc2ccccc2C[NH2+]1 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=N] | [O][=C][Branch2][Ring1][#Branch2][N][C@H1][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][Ring1][#Branch2] |
7.415096 | C=CCOc1ccc(-c2nc(-c3ccncc3)no2)cc1 | c1ccc(-c2nc(-c3ccncc3)no2)cc1 | [C][=C][C][O][C][=C][C][=C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][=C][Ring1][P] | [C][=C][C][=C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][=C][Ring1][P] |
10.830944 | Cc1cc(NCC[N@@H+]2CCCC[C@H]2CO)nc2cc(Cl)ccc12 | c1ccc2nc(NCC[NH+]3CCCCC3)ccc2c1 | [C][C][=C][C][Branch1][=C][N][C][C][N@@H1+1][C][C][C][C][C@H1][Ring1][=Branch1][C][O][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][#Branch1] | [C][=C][C][=C][N][=C][Branch1][N][N][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][=C][C][Ring1][#C][=C][Ring2][Ring1][Ring1] |
7.988578 | O=C([O-])Cc1ccc(-n2nnc3c(O)nnc(O)c32)cc1 | c1ccc(-n2nnc3cnncc32)cc1 | [O][=C][Branch1][C][O-1][C][C][=C][C][=C][Branch2][Ring1][Ring2][N][N][=N][C][=C][Branch1][C][O][N][=N][C][Branch1][C][O][=C][Ring1][Branch2][Ring1][O][C][=C][Ring1][P] | [C][=C][C][=C][Branch1][=C][N][N][=N][C][=C][N][=N][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring1][#C] |
11.167906 | CSCC[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)NCc1ccccn1 | O=C(CNC(=O)c1ccccc1)NCc1ccccn1 | [C][S][C][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | [O][=C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1] |
10.802319 | COc1ccc(-c2noc([C@H]3CCCN3C(=O)Nc3cccc(Br)c3)n2)cc1 | O=C(Nc1ccccc1)N1CCC[C@@H]1c1nc(-c2ccccc2)no1 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][=N][O][C][Branch2][Ring1][Branch2][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=N][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C@@H1][Ring1][Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O] |
9.146702 | N#Cc1ccc(N2CCC(c3nc(-c4ccccn4)no3)CC2)cc1C(F)(F)F | c1ccc(N2CCC(c3nc(-c4ccccn4)no3)CC2)cc1 | [N][#C][C][=C][C][=C][Branch2][Ring1][=N][N][C][C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][O][C][C][Ring1][P][C][=C][Ring2][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F] | [C][=C][C][=C][Branch2][Ring1][=N][N][C][C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][O][C][C][Ring1][P][C][=C][Ring2][Ring1][#Branch1] |
9.214046 | CS(=O)(=O)c1cccc(C(=O)N2CCC[C@H](c3nnc4ccccn34)C2)c1 | O=C(c1ccccc1)N1CCC[C@H](c2nnc3ccccn23)C1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][=C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][Ring1][#C][=C][Ring2][Ring1][#Branch1] | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C@H1][Branch1][=C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][Ring1][#C] |
10.889273 | COCC1(CNC(=O)c2ccc(C[NH+]3CCCCC3)cc2)CCCC1 | O=C(NCC1CCCC1)c1ccc(C[NH+]2CCCCC2)cc1 | [C][O][C][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=N][C][C][C][C][Ring2][Ring1][=Branch1] | [O][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=N] |
6.798051 | CN(C)C(=O)COc1ccc(S(=O)(=O)Nc2nccs2)cc1F | O=S(=O)(Nc1nccs1)c1ccccc1 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][#C][F] | [O][=S][=Branch1][C][=O][Branch1][=Branch2][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
9.509418 | COc1ccc(OC)c(N2C[C@@H](C(=O)N3C[C@@H](C)C[C@H](C)C3)CC2=O)c1 | O=C([C@H]1CC(=O)N(c2ccccc2)C1)N1CCCCC1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][=C][N][C][C@@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][C@H1][Branch1][C][C][C][Ring1][Branch2][C][C][Ring1][#C][=O][=C][Ring2][Ring1][Branch2] | [O][=C][Branch2][Ring1][Branch1][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][Ring1][=Branch1] |
10.70248 | CCc1n[nH]cc1C(=O)NCC[C@@H]1CN(c2cnn(C)c(=O)c2)CCO1 | O=C(NCC[C@@H]1CN(c2cn[nH]c(=O)c2)CCO1)c1cn[nH]c1 | [C][C][C][=N][NH1][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C@@H1][C][N][Branch1][#C][C][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2][C][C][O][Ring1][=C] | [O][=C][Branch2][Ring1][=Branch2][N][C][C][C@@H1][C][N][Branch1][N][C][C][=N][NH1][C][=Branch1][C][=O][C][=Ring1][#Branch1][C][C][O][Ring1][=N][C][C][=N][NH1][C][=Ring1][Branch1] |
7.103813 | CC(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 | O=C(Nc1ccccc1)c1ccccc1 | [C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][C] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
5.979383 | COc1ccc(NC(=O)c2cnc(N3CC[NH+](C4CCCCC4)CC3)nc2N)cc1 | O=C(Nc1ccccc1)c1cnc(N2CC[NH+](C3CCCCC3)CC2)nc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Ring1][Ring1][N][C][C][NH1+1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][N][N][=C][Ring2][Ring1][C][N][C][=C][Ring2][Ring1][N] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][Branch2][Ring1][Ring1][N][C][C][NH1+1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][N][N][=C][Ring2][Ring1][C] |
6.660162 | CCOC(=O)[N-]C(=O)CN(C=O)c1ncc([N+](=O)[O-])s1 | c1cscn1 | [C][C][O][C][=Branch1][C][=O][N-1][C][=Branch1][C][=O][C][N][Branch1][Ring1][C][=O][C][=N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][S][Ring1][Branch2] | [C][=C][S][C][=N][Ring1][Branch1] |
7.28609 | CN(Cc1ccccc1)C(=O)COC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 | O=C(COC(=O)c1cccc(S(=O)(=O)Nc2ccccc2)c1)NCc1ccccc1 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][P] | [O][=C][Branch2][Ring1][P][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
6.775297 | Cc1ncc(C[NH+](C)C)c([C@H]2CCCN2C(=O)c2cnn(C)c2)n1 | O=C(c1cn[nH]c1)N1CCC[C@@H]1c1ccncn1 | [C][C][=N][C][=C][Branch1][#Branch1][C][NH1+1][Branch1][C][C][C][C][Branch2][Ring1][=Branch1][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=N][Ring2][Ring1][#Branch1] | [O][=C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][N][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=N][C][=N][Ring1][=Branch1] |
6.469565 | CCCCCOc1ccc(-c2nc3s/c(=C/c4ccc(OCCC)cc4)c(=O)n3n2)cc1 | O=c1/c(=C\c2ccccc2)sc2nc(-c3ccccc3)nn12 | [C][C][C][C][C][O][C][=C][C][=C][Branch2][Ring2][C][C][N][=C][S][/C][=Branch1][S][=C][/C][=C][C][=C][Branch1][Branch1][O][C][C][C][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][Ring1][P][N][=Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2] | [O][=C][/C][=Branch1][#Branch2][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring2][Ring1][Branch1][Ring1][O] |
11.001711 | CCc1[nH+]ccn1CCC(=O)N1CC[C@@H](c2[nH]ncc2C)C1 | O=C(CCn1cc[nH+]c1)N1CC[C@@H](c2ccn[nH]2)C1 | [C][C][C][=NH1+1][C][=C][N][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][=Branch2][C][NH1][N][=C][C][=Ring1][Branch1][C][C][Ring1][O] | [O][=C][Branch1][#Branch2][C][C][N][C][=C][NH1+1][=C][Ring1][Branch1][N][C][C][C@@H1][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][C][Ring1][#Branch2] |
5.66229 | COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)c1 | O=C(Nc1ccccc1)C1CCN(S(=O)(=O)c2ccccc2)CC1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring2][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=C] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C] |
7.030659 | CCOc1cc(C[NH+]2CCN(C(=O)c3ccco3)CC2)ccc1OC | O=C(c1ccco1)N1CC[NH+](Cc2ccccc2)CC1 | [C][C][O][C][=C][C][Branch2][Ring1][#Branch1][C][NH1+1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N][=C][C][=C][Ring2][Ring1][Ring2][O][C] | [O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N] |
6.953291 | CCn1cc(C[N@H+]2CCc3c(C(=O)OC)c(OCCCc4cnn(C)c4)cc(=O)n3CC2)c(C)n1 | O=c1cc(OCCCc2cn[nH]c2)cc2n1CC[N@@H+](Cc1cn[nH]c1)CC2 | [C][C][N][C][=C][Branch2][Ring2][=C][C][N@H1+1][C][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Branch1][#C][O][C][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=C][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1][C][C][Ring2][Ring1][#Branch2][C][Branch1][C][C][=N][Ring2][Ring1][P] | [O][=C][C][=C][Branch1][N][O][C][C][C][C][C][=N][NH1][C][=Ring1][Branch1][C][=C][N][Ring1][#C][C][C][N@@H1+1][Branch1][=Branch2][C][C][C][=N][NH1][C][=Ring1][Branch1][C][C][Ring1][=N] |
10.648253 | Cn1cnc2cc(C(=O)N3C[C@H](C(=O)NCCc4ccccc4)Oc4ccccc43)ccc21 | O=C(NCCc1ccccc1)[C@H]1CN(C(=O)c2ccc3[nH]cnc3c2)c2ccccc2O1 | [C][N][C][=N][C][=C][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1][=C][C][=C][Ring2][Ring1][=N][Ring2][Ring1][S] | [O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][Branch1] |
10.25321 | CC[C@H](C(=O)NC(C)(C)C)[NH+]1CCC([NH+]2CCSCC2)CC1 | C1CC([NH+]2CCSCC2)CC[NH2+]1 | [C][C][C@H1][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][NH1+1][C][C][C][Branch1][=Branch2][NH1+1][C][C][S][C][C][Ring1][=Branch1][C][C][Ring1][N] | [C][C][C][Branch1][=Branch2][NH1+1][C][C][S][C][C][Ring1][=Branch1][C][C][NH2+1][Ring1][N] |
8.588779 | Nc1nc2cc(OCc3ccccc3)ccc2o1 | c1ccc(COc2ccc3ocnc3c2)cc1 | [N][C][=N][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][=C][O][Ring1][P] | [C][=C][C][=C][Branch1][S][C][O][C][=C][C][=C][O][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][Ring1][P] |
6.692047 | CN1C(=O)C2(CCN(C(=O)C3(c4ccccc4F)CCOCC3)CC2)C[C@H]1Cc1ccccc1 | O=C1N[C@H](Cc2ccccc2)CC12CCN(C(=O)C1(c3ccccc3)CCOCC1)CC2 | [C][N][C][=Branch1][C][=O][C][Branch2][Ring2][Ring1][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][O][C][C][Ring1][=N][C][C][Ring2][Ring1][Branch1][C][C@H1][Ring2][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | [O][=C][N][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][C][C][Ring1][N][C][C][Ring2][Ring1][Ring2] |
11.248404 | O=C(Cc1ccc(O)c(F)c1)N1CCC[C@H](c2nc3ccccc3[nH]2)C1 | O=C(Cc1ccccc1)N1CCC[C@H](c2nc3ccccc3[nH]2)C1 | [O][=C][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][F][=C][Ring1][Branch2][N][C][C][C][C@H1][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Ring1][#C] | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C@H1][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Ring1][#C] |
9.523737 | O=C(c1cn(CC(=O)N2CCC([C@@H](O)CO)CC2)c2ccccc12)C1CC1 | O=C(c1cn(CC(=O)N2CCCCC2)c2ccccc12)C1CC1 | [O][=C][Branch2][Ring2][#Branch1][C][=C][N][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch1][C@@H1][Branch1][C][O][C][O][C][C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][=Branch1][C][C][C][Ring1][Ring1] | [O][=C][Branch2][Ring1][=C][C][=C][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] |
9.036624 | C[C@H](C(=O)N[C@](C)(CO)C1CCCCC1)[NH+]1CCSCC1 | O=C(C[NH+]1CCSCC1)NCC1CCCCC1 | [C][C@H1][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@][Branch1][C][C][Branch1][Ring1][C][O][C][C][C][C][C][C][Ring1][=Branch1][NH1+1][C][C][S][C][C][Ring1][=Branch1] | [O][=C][Branch1][#Branch2][C][NH1+1][C][C][S][C][C][Ring1][=Branch1][N][C][C][C][C][C][C][C][Ring1][=Branch1] |
7.056353 | CCCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)c2cc(C)ccc2O3)cc1 | O=C1Nc2ccccc2Oc2ccc(NS(=O)(=O)c3ccccc3)cc21 | [C][C][C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][Ring1][#C][C][=C][Ring2][Ring1][N] | [O][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S][Ring2][Ring1][=Branch2] |
8.691882 | CCCCCCOc1ccc(N2C(=O)C[C@H]([NH+]3CCN(c4ccccc4F)CC3)C2=O)cc1 | O=C1C[C@H]([NH+]2CCN(c3ccccc3)CC2)C(=O)N1c1ccccc1 | [C][C][C][C][C][C][O][C][=C][C][=C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][C@H1][Branch2][Ring1][Ring2][NH1+1][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N][C][Ring2][Ring1][Ring1][=O][C][=C][Ring2][Ring1][#Branch2] | [O][=C][C][C@H1][Branch2][Ring1][Ring1][NH1+1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=Branch1][C][=O][N][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
7.789893 | O=C([O-])C1=NN(c2ccc(Oc3ccccc3)cc2)[C@@H](c2ccccc2)C1 | C1=NN(c2ccc(Oc3ccccc3)cc2)[C@@H](c2ccccc2)C1 | [O][=C][Branch1][C][O-1][C][=N][N][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch2] | [C][=N][N][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch2] |
7.978391 | Cc1cc(C)c(C(=O)N2CC(=O)Nc3ccccc32)cc1C | O=C1CN(C(=O)c2ccccc2)c2ccccc2N1 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2][C] | [O][=C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][C] |
6.449199 | FC(F)(F)c1ccc(-c2nn[n-]n2)cc1 | c1ccc(-c2nn[n-]n2)cc1 | [F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][Branch1][Branch2][C][N][=N][N-1][N][=Ring1][Branch1][C][=C][Ring1][O] | [C][=C][C][=C][Branch1][Branch2][C][N][=N][N-1][N][=Ring1][Branch1][C][=C][Ring1][O] |
7.301776 | CCOc1cc2c(cc1C[NH+]1CCC(c3cncc(Nc4ncccn4)n3)CC1)O[C@H](C)C2 | c1cnc(Nc2cncc(C3CC[NH+](Cc4ccc5c(c4)OCC5)CC3)n2)nc1 | [C][C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][=C][Ring1][=Branch1][C][NH1+1][C][C][C][Branch2][Ring1][Ring2][C][=C][N][=C][C][Branch1][#Branch2][N][C][=N][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][=N][C][C][Ring2][Ring1][Ring1][O][C@H1][Branch1][C][C][C][Ring2][Ring1][N] | [C][=C][N][=C][Branch2][Ring2][Branch2][N][C][=C][N][=C][C][Branch2][Ring1][O][C][C][C][NH1+1][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][Ring1][=Branch1][C][C][Ring1][S][=N][Ring2][Ring1][=Branch1][N][=C][Ring2][Ring1][=N] |
10.147841 | C=C(C)C[NH+]1CCN(c2cc(CCC)nc3c(-c4ccccc4)cnn23)CC1 | c1ccc(-c2cnn3c(N4CC[NH2+]CC4)ccnc23)cc1 | [C][=C][Branch1][C][C][C][NH1+1][C][C][N][Branch2][Ring1][=C][C][=C][C][Branch1][Ring2][C][C][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Ring2][Ring1][C][Ring1][O][C][C][Ring2][Ring1][Branch2] | [C][=C][C][=C][Branch2][Ring1][Branch2][C][C][=N][N][C][Branch1][=Branch2][N][C][C][NH2+1][C][C][Ring1][=Branch1][=C][C][=N][C][=Ring1][#C][Ring1][N][C][=C][Ring2][Ring1][Branch1] |
10.772021 | O[C@@H]1C[N@@H+](CC2CC2)CC[C@H]1c1ccc2ccccc2c1 | c1ccc2cc(C3CC[NH+](CC4CC4)CC3)ccc2c1 | [O][C@@H1][C][N@@H1+1][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][C@H1][Ring1][#Branch2][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | [C][=C][C][=C][C][=C][Branch1][P][C][C][C][NH1+1][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][Ring1][#Branch2][C][=C][C][Ring1][S][=C][Ring2][Ring1][Ring2] |
8.881846 | COCc1c(C(=O)OCC(=O)NCC2([NH+]3CCOCC3)CCCCC2)oc2ccccc12 | O=C(COC(=O)c1cc2ccccc2o1)NCC1([NH+]2CCOCC2)CCCCC1 | [C][O][C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][C][C][C][C][Ring1][N][O][C][=C][C][=C][C][=C][Ring2][Ring1][=N][Ring1][=Branch1] | [O][=C][Branch2][Ring1][Ring2][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][N][C][C][Branch1][=Branch2][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][C][C][C][C][Ring1][N] |
5.540715 | O=C([O-])c1ccc(C(=O)[O-])c(N2C(=O)CCC2=O)c1 | O=C1CCC(=O)N1c1ccccc1 | [O][=C][Branch1][C][O-1][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][N][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][=C][Ring1][S] | [O][=C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
8.965866 | CCc1c(C)sc(NC(=O)Cc2ccccc2)c1C#N | O=C(Cc1ccccc1)Nc1cccs1 | [C][C][C][=C][Branch1][C][C][S][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S][C][#N] | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][S][Ring1][Branch1] |
6.767209 | COc1ccc(NC(=O)Cn2c(=O)c3c(C(=O)N4CCCCC4)cc(C)nc3n(C)c2=O)cc1Cl | O=C(Cn1c(=O)[nH]c2nccc(C(=O)N3CCCCC3)c2c1=O)Nc1ccccc1 | [C][O][C][=C][C][=C][Branch2][Ring2][=C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Branch1][C][C][N][=C][Ring1][#C][N][Branch1][C][C][C][Ring2][Ring1][Branch1][=O][C][=C][Ring2][Ring1][S][Cl] | [O][=C][Branch2][Ring2][Ring1][C][N][C][=Branch1][C][=O][NH1][C][=N][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][=C][C][Ring2][Ring1][Ring1][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
10.844033 | CNC(=O)[C@H]1C[C@H]2CN(C(=O)NCc3ccccc3)C[C@H]2[N@@H+]1C | O=C(NCc1ccccc1)N1C[C@@H]2CC[NH2+][C@@H]2C1 | [C][N][C][=Branch1][C][=O][C@H1][C][C@H1][C][N][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][#C][N@@H1+1][Ring2][Ring1][C][C] | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@@H1][C][C][NH2+1][C@@H1][Ring1][Branch1][C][Ring1][Branch2] |
6.832716 | O=C([O-])C[C@@H]1C(=O)N2CCSC2=C1C(=O)C1CC1 | O=C(C1=C2SCCN2C(=O)C1)C1CC1 | [O][=C][Branch1][C][O-1][C][C@@H1][C][=Branch1][C][=O][N][C][C][S][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1] | [O][=C][Branch1][S][C][=C][S][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Ring1][=Branch2][C][C][C][Ring1][Ring1] |
6.723571 | NS(=O)(=O)c1ccc(OC(F)(F)F)cc1F | c1ccccc1 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][F] | [C][=C][C][=C][C][=C][Ring1][=Branch1] |
10.582561 | CC(C)c1ccc(CN(C(=O)COc2ccccc2)[C@@H]2CCS(=O)(=O)C2)cc1 | O=C(COc1ccccc1)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][S][C][N][Branch1][#C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch2] | [O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] |
9.952579 | O=[N+]([O-])c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1cccc(F)c1)N2 | C1=C[C@@H]2c3ccccc3N[C@@H](c3ccccc3)[C@@H]2C1 | [O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@H1][C][=C][C][C@H1][Ring1][Branch1][C@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][Ring1][P] | [C][=C][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][S][C][Ring2][Ring1][Ring1] |
9.100473 | Cc1nc(C[NH+]2CCC3(CC2)OCCC[C@@H]3O)cs1 | c1nc(C[NH+]2CCC3(CCCCO3)CC2)cs1 | [C][C][=N][C][Branch2][Ring1][Ring2][C][NH1+1][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][C][C@@H1][Ring1][Branch2][O][=C][S][Ring2][Ring1][C] | [C][=N][C][Branch2][Ring1][Ring1][C][NH1+1][C][C][C][Branch1][Branch2][C][C][C][C][O][Ring1][=Branch1][C][C][Ring1][O][=C][S][Ring1][P] |
6.317375 | COc1cc(C)c(NC(C)=O)cc1C(C)C | c1ccccc1 | [C][O][C][=C][C][Branch1][C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][O][C][Branch1][C][C][C] | [C][=C][C][=C][C][=C][Ring1][=Branch1] |
6.506695 | Cc1nn(-c2ccc(Br)cn2)nc1C(=O)[O-] | c1ccc(-n2nccn2)nc1 | [C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][N][=C][Ring1][N][C][=Branch1][C][=O][O-1] | [C][=C][C][=C][Branch1][Branch2][N][N][=C][C][=N][Ring1][Branch1][N][=C][Ring1][O] |
6.53335 | CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(F)cc1 | O=S(=O)(Nc1ccccc1)c1ccccc1 | [C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | [O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
10.239944 | COC(=O)c1ccc2c(c1)nc(-c1cccc(C(=O)N3CCCC3)c1)n2C | O=C(c1cccc(-c2nc3ccccc3[nH]2)c1)N1CCCC1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=N][N][Ring2][Ring1][Ring1][C] | [O][=C][Branch2][Ring1][Branch2][C][=C][C][=C][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][Ring1][#C][N][C][C][C][C][Ring1][Branch1] |
7.873108 | C[C@@H](OC(=O)C1CCN(C(=O)C(C)(C)C)CC1)C(=O)c1ccc2c(c1)CCC2 | O=C(COC(=O)C1CCNCC1)c1ccc2c(c1)CCC2 | [C][C@@H1][Branch2][Ring1][N][O][C][=Branch1][C][=O][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | [O][=C][Branch1][#C][C][O][C][=Branch1][C][=O][C][C][C][N][C][C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] |
10.296327 | CCC(CC)[NH2+][C@H](CC)COC(=O)c1ccc(N)cc1 | c1ccccc1 | [C][C][C][Branch1][Ring1][C][C][NH2+1][C@H1][Branch1][Ring1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1] | [C][=C][C][=C][C][=C][Ring1][=Branch1] |
9.100407 | CCOCCCNC(=O)c1cc(C)nc2ccc(C)cc12 | c1ccc2ncccc2c1 | [C][C][O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][N][Ring1][#Branch1] | [C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] |
6.507933 | Cc1ccc(C(=O)Nc2ccc(Cl)cn2)cc1S(=O)(=O)N1CCOCC1 | O=C(Nc1ccccn1)c1cccc(S(=O)(=O)N2CCOCC2)c1 | [C][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][=C][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][#C] |
6.255263 | CCCSc1nnc(NC(=O)[C@@H](CC)N(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)s1 | O=C(CNc1ccccc1)Nc1nncs1 | [C][C][C][S][C][=N][N][=C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][Ring1][C][C][N][Branch1][P][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][C][S][Branch1][C][C][=Branch1][C][=O][=O][S][Ring2][Ring1][#Branch2] | [O][=C][Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=C][S][Ring1][Branch1] |
7.516281 | COc1cc(-c2csc(N)n2)ccc1O | c1ccc(-c2cscn2)cc1 | [C][O][C][=C][C][Branch1][O][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1][=C][C][=C][Ring1][N][O] | [C][=C][C][=C][Branch1][Branch2][C][=C][S][C][=N][Ring1][Branch1][C][=C][Ring1][O] |
9.929046 | Cc1ccc(N2C[C@@H](C(=O)NCc3ccccc3)CC2=O)cc1C | O=C(NCc1ccccc1)[C@H]1CC(=O)N(c2ccccc2)C1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][C@@H1][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][=O][C][=C][Ring2][Ring1][=Branch1][C] | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N] |
7.889942 | O=C(Nc1ccccc1C(=O)[O-])c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl | O=C(Nc1ccccc1)c1cccc(S(=O)(=O)N2CCOCC2)c1 | [O][=C][Branch1][#C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Branch1][C][Cl][C][=C][Ring1][S][Cl] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][#C] |
9.197707 | O=C([O-])[C@@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)Nc1ccccc1 | O=C(Nc1ccccc1)[C@H]1CC2c3ccccc3C1c1ccccc12 | [O][=C][Branch1][C][O-1][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C@H1][Ring1][S][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C] |
10.259587 | CCN1CC[NH+](CC(=O)NC23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)CC1 | O=C(C[NH+]1CCNCC1)NC12CC3C[C@H](C1)C[C@@H](C3)C2 | [C][C][N][C][C][NH1+1][Branch2][Ring1][=C][C][C][=Branch1][C][=O][N][C][C][C@@H1][C][C@@H1][Branch1][=C][C][C][Branch1][C][O][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][#Branch2][C][Ring1][O][C][C][Ring2][Ring1][Branch1] | [O][=C][Branch1][#Branch2][C][NH1+1][C][C][N][C][C][Ring1][=Branch1][N][C][C][C][C][C@H1][Branch1][Ring2][C][Ring1][=Branch1][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][#Branch2] |
6.942835 | COc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2N)cc(OC)c1 | O=C(CSc1nc2ccccc2c(=O)[nH]1)Nc1ccccc1 | [C][O][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][N][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch2] | [O][=C][Branch2][Ring1][Ring2][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
10.740039 | CCc1cc(C(=O)N[C@H]2CCOC[C@@H]2OCc2cscn2)cc(=O)[nH]1 | O=C(N[C@H]1CCOC[C@@H]1OCc1cscn1)c1cc[nH]c(=O)c1 | [C][C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][C][C][O][C][C@@H1][Ring1][=Branch1][O][C][C][=C][S][C][=N][Ring1][Branch1][=C][C][=Branch1][C][=O][NH1][Ring2][Ring1][#Branch1] | [O][=C][Branch2][Ring1][Ring1][N][C@H1][C][C][O][C][C@@H1][Ring1][=Branch1][O][C][C][=C][S][C][=N][Ring1][Branch1][C][C][=C][NH1][C][=Branch1][C][=O][C][=Ring1][#Branch1] |
10.761001 | O=C(c1cccs1)[C@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@@H+]12 | O=C(c1cccs1)[C@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@@H+]12 | [O][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C@H1][C@@H1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][Ring1][=N][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N@@H1+1][Ring2][Ring1][Branch2][Ring1][#Branch2] | [O][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C@H1][C@@H1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][Ring1][=N][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N@@H1+1][Ring2][Ring1][Branch2][Ring1][#Branch2] |
8.60521 | CCNC(=O)N1CC[NH+](C2C[C@H](C)O[C@@H](C)C2)CC1 | C1C[NH+](C2CCOCC2)CCN1 | [C][C][N][C][=Branch1][C][=O][N][C][C][NH1+1][Branch1][#C][C][C][C@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][C][Ring1][Branch2][C][C][Ring1][=C] | [C][C][NH1+1][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][C][N][Ring1][N] |
8.129603 | C=CCc1ccc2ccc(/C=C/c3ccc([N+](=O)[O-])cc3)nc2c1OC(C)=O | C(=C/c1ccc2ccccc2n1)\c1ccccc1 | [C][=C][C][C][=C][C][=C][C][=C][C][Branch2][Ring1][C][/C][=C][/C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][=N][C][Ring1][P][=C][Ring2][Ring1][Branch1][O][C][Branch1][C][C][=O] | [C][=Branch1][S][=C][/C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][\C][=C][C][=C][C][=C][Ring1][=Branch1] |
6.416599 | Cc1cc(NC(=O)c2ccco2)sc1C(=O)N1CCN(c2ncccn2)CC1 | O=C(Nc1ccc(C(=O)N2CCN(c3ncccn3)CC2)s1)c1ccco1 | [C][C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][S][C][=Ring1][=N][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | [O][=C][Branch2][Ring2][Ring1][N][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][S][Ring2][Ring1][Ring1][C][=C][C][=C][O][Ring1][Branch1] |
10.127316 | Cc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(C)[nH]2)c1 | S=C1N[C@H](c2ccccn2)[C@@H](c2ccc[nH]2)N1c1ccccc1 | [C][C][=C][C][=C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=S][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C@H1][Ring1][N][C][=C][C][=C][Branch1][C][C][NH1][Ring1][=Branch1][=C][Ring2][Ring1][Branch2] | [S][=C][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C@@H1][Branch1][Branch2][C][=C][C][=C][NH1][Ring1][Branch1][N][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1] |
7.137453 | Cc1cc(C(=O)N2CCCC[C@H]2CCC(=O)[O-])c2c(C)nn(C)c2n1 | O=C(c1ccnc2[nH]ncc12)N1CCCCC1 | [C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O-1][=C][C][Branch1][C][C][=N][N][Branch1][C][C][C][Ring1][#Branch1][=N][Ring2][Ring1][Branch2] | [O][=C][Branch1][=C][C][=C][C][=N][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1][N][C][C][C][C][C][Ring1][=Branch1] |
9.703124 | O=C(Nc1cccc(C(F)(F)F)c1)C1CC[NH2+]CC1 | O=C(Nc1ccccc1)C1CC[NH2+]CC1 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][C][NH2+1][C][C][Ring1][=Branch1] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][NH2+1][C][C][Ring1][=Branch1] |
6.852159 | COc1cccc(C(=O)Nc2ccc(Nc3ccc(-n4nc(C)cc4C)nn3)cc2)c1 | O=C(Nc1ccc(Nc2ccc(-n3cccn3)nn2)cc1)c1ccccc1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][=N][Ring1][=N][C][=C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][=N] | [O][=C][Branch2][Ring1][S][N][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][N][=N][Ring1][O][C][=C][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
10.042994 | Cc1cc(C)n(-c2nc(NCC[NH+](C)C)c3c4c(sc3n2)CCCC4)n1 | c1cnn(-c2ncc3c4c(sc3n2)CCCC4)c1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][S][C][=N][C][Branch1][=Branch2][N][C][C][NH1+1][Branch1][C][C][C][=C][C][=C][Branch1][Branch2][S][C][Ring1][Branch1][=N][Ring1][#C][C][C][C][C][Ring1][=Branch2][N][=Ring2][Ring1][=Branch2] | [C][C][=N][N][Branch2][Ring1][=Branch1][C][=N][C][=C][C][=C][Branch1][Branch2][S][C][Ring1][Branch1][=N][Ring1][=Branch2][C][C][C][C][Ring1][=Branch2][C][=Ring2][Ring1][C] |
7.25907 | COc1ccc(-c2cc(-c3cnn(C)c3)c(C#N)c(N)n2)c(OC)c1OC | c1ccc(-c2cc(-c3cn[nH]c3)ccn2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][=C][C][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=C][Branch1][Ring1][C][#N][C][Branch1][C][N][=N][Ring1][#C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch1][O][C] | [C][=C][C][=C][Branch2][Ring1][C][C][=C][C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][=C][C][=N][Ring1][O][C][=C][Ring1][P] |
10.896477 | Cc1nc[nH]c1C(=O)Nc1ccccc1C[NH+]1CCCCC1 | O=C(Nc1ccccc1C[NH+]1CCCCC1)c1cnc[nH]1 | [C][C][N][=C][NH1][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH1+1][C][C][C][C][C][Ring1][=Branch1] | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][=C][N][=C][NH1][Ring1][Branch1] |
7.477073 | CCOC(=O)c1ccc2[nH]c(C)nc2c1 | c1ccc2[nH]cnc2c1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][Branch1][C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2] | [C][=C][C][=C][NH1][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2] |
7.7757 | C[C@H]1CCCCN1C(=O)CSc1nc(-c2ccc(C(C)(C)C)cc2)nc2cc(=O)[nH]n12 | O=C(CSc1nc(-c2ccccc2)nc2cc(=O)[nH]n12)N1CCCCC1 | [C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][S][C][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][=N][C][=C][C][=Branch1][C][=O][NH1][N][Ring2][Ring1][Ring2][Ring1][=Branch1] | [O][=C][Branch2][Ring1][=N][C][S][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=Branch1][C][=O][NH1][N][Ring1][S][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1] |
6.722839 | CN(C)C(=O)N1CCC(C(=O)N2CCC[C@]2(C)C(=O)[O-])CC1 | O=C(C1CCNCC1)N1CCCC1 | [C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C@][Ring1][Branch1][Branch1][C][C][C][=Branch1][C][=O][O-1][C][C][Ring1][P] | [O][=C][Branch1][=Branch2][C][C][C][N][C][C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1] |
8.412243 | COc1cccc(NC2=CC(=O)N(CCO)C2=O)c1 | O=C1C=C(Nc2ccccc2)C(=O)N1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][C][N][C][=C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][Ring1][=Branch2][=O][=C][Ring1][P] | [O][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][=N] |
9.051547 | Cc1cc(C(=O)N2CCC[C@H](CCc3ccc(F)c(F)c3)C2)c(=O)n(C)c1C | O=C(c1ccc[nH]c1=O)N1CCC[C@H](CCc2ccccc2)C1 | [C][C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][P][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][S][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring2][Ring1][#Branch2][C] | [O][=C][Branch1][#Branch2][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O][N][C][C][C][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C] |
6.485633 | CC1=CCC2C[C@H]1[C@@H](C(C)C)OC2(C)C | C1=C[C@@H]2COCC(C1)C2 | [C][C][=C][C][C][C][C@H1][Ring1][=Branch1][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][O][C][Ring1][=Branch2][Branch1][C][C][C] | [C][=C][C@@H1][C][O][C][C][Branch1][Ring2][C][Ring1][Branch2][C][Ring1][#Branch1] |
10.763592 | Cc1cccn2cc(C(=O)N3CCC[C@@]3(C)C(=O)NC3CCCC3)[nH+]c12 | O=C(NC1CCCC1)C1CCCN1C(=O)c1cn2ccccc2[nH+]1 | [C][C][=C][C][=C][N][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][C@@][Ring1][Branch1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][NH1+1][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][Branch1] | [O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][Ring1][=Branch2] |
10.040012 | O=C(c1cccc(O)c1)N1CC2(C[C@@H](OCc3ccncc3)CS2)C1 | O=C(c1ccccc1)N1CC2(C[C@@H](OCc3ccncc3)CS2)C1 | [O][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][N][C][C][Branch2][Ring1][Ring1][C][C@@H1][Branch1][O][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][S][Ring1][=N][C][Ring1][S] | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Branch2][Ring1][Ring1][C][C@@H1][Branch1][O][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][S][Ring1][=N][C][Ring1][S] |
7.65738 | Cc1cccc(CS(=O)(=O)N2CCC(C(=O)NC3CCCCC3)CC2)c1 | O=C(NC1CCCCC1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 | [C][C][=C][C][=C][C][Branch2][Ring1][S][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][#C][=C][Ring2][Ring1][=Branch2] | [O][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][N][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S] |
7.903643 | Cc1ccccc1-n1cccc1/C=C1/C(=O)NN(c2ccccc2)C1=O | O=C1NN(c2ccccc2)C(=O)/C1=C\c1cccn1-c1ccccc1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Ring1][Branch1][/C][=C][/C][=Branch1][C][=O][N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O] | [O][=C][N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][/C][Ring1][N][=C][\C][=C][C][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
8.803616 | Cc1ocnc1C(=O)N1CCC[C@@H](c2[nH+]ccn2Cc2ccccc2)C1 | O=C(c1cocn1)N1CCC[C@@H](c2[nH+]ccn2Cc2ccccc2)C1 | [C][C][O][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][P][C][=NH1+1][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C] | [O][=C][Branch1][Branch2][C][=C][O][C][=N][Ring1][Branch1][N][C][C][C][C@@H1][Branch1][P][C][=NH1+1][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C] |
7.744094 | Cc1ccc(Br)cc1S(=O)(=O)Nc1ccc(N2CCCC2=O)c(Cl)c1 | O=C1CCCN1c1ccc(NS(=O)(=O)c2ccccc2)cc1 | [C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][Branch1][C][Cl][=C][Ring1][=N] | [O][=C][C][C][C][N][Ring1][Branch1][C][=C][C][=C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S] |
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