DockingScore float64 0 15.3 | smiles stringlengths 11 160 | scaffold_smiles stringlengths 5 104 | selfies stringlengths 45 479 | scaffold_selfies stringlengths 23 365 |
|---|---|---|---|---|
10.645976 | CC1=C[C@@H](C[NH3+])[C@H](C(C)C)C[C@H]1Cc1nc2ccncc2[nH]1 | C1=C[C@H](Cc2nc3ccncc3[nH]2)CCC1 | [C][C][=C][C@@H1][Branch1][Ring1][C][NH3+1][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][C@H1][Ring1][O][C][C][=N][C][=C][C][=N][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | [C][=C][C@H1][Branch1][#C][C][C][=N][C][=C][C][=N][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][C][Ring1][S] |
7.545462 | Cc1ccc(-c2cc(N)c(=O)n(CC(=O)N(C)C)n2)s1 | O=c1ccc(-c2cccs2)n[nH]1 | [C][C][=C][C][=C][Branch2][Ring1][O][C][C][=C][Branch1][C][N][C][=Branch1][C][=O][N][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][N][=Ring1][=C][S][Ring2][Ring1][Ring1] | [O][=C][C][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][NH1][Ring1][O] |
10.29003 | NC(=O)C1CC[NH+](CCCCNc2nc(C[NH+]3CCCCC3)nc3sc4c(c23)CCCC4)CC1 | C1CC[NH+](CCCCNc2nc(C[NH+]3CCCCC3)nc3sc4c(c23)CCCC4)CC1 | [N][C][=Branch1][C][=O][C][C][C][NH1+1][Branch2][Ring2][=Branch1][C][C][C][C][N][C][=N][C][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][=N][C][S][C][=C][Branch1][=Branch1][C][Ring1][S][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring2][Ring1][#C] | [C][C][C][NH1+1][Branch2][Ring2][=Branch1][C][C][C][C][N][C][=N][C][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][=N][C][S][C][=C][Branch1][=Branch1][C][Ring1][S][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring2][Ring1][#C] |
7.408037 | Cc1cc(C)c2c(C)c(C(=O)Nc3ccc4c(c3)NC(=O)[C@H](C)O4)oc2c1 | O=C1COc2ccc(NC(=O)c3cc4ccccc4o3)cc2N1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][Ring1][=Branch2][O][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][#Branch2] | [O][=C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][Ring2][Ring1][C][N][Ring2][Ring1][=Branch1] |
8.187082 | CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(OC)cc1 | O=C(CSCc1ccccc1)NCc1ccccc1 | [C][C][C@H1][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][S][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | [O][=C][Branch1][N][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
10.384588 | CCCC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2cccn2C)SC1=S | O=C1NC(=S)S/C1=C\c1ccc[nH]1 | [C][C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][/C][=Branch1][#Branch2][=C][/C][=C][C][=C][N][Ring1][Branch1][C][S][C][Ring1][=N][=S] | [O][=C][N][C][=Branch1][C][=S][S][/C][Ring1][=Branch1][=C][\C][=C][C][=C][NH1][Ring1][Branch1] |
11.011877 | CNC(=O)[C@]1(C)C[N@H+](Cc2c[nH]cn2)CCO1 | c1nc(C[NH+]2CCOCC2)c[nH]1 | [C][N][C][=Branch1][C][=O][C@][Branch1][C][C][C][N@H1+1][Branch1][=Branch2][C][C][=C][NH1][C][=N][Ring1][Branch1][C][C][O][Ring1][=N] | [C][=N][C][Branch1][#Branch2][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][=C][NH1][Ring1][N] |
7.65815 | CCCCc1nnc(NC(=O)CCC)s1 | c1nncs1 | [C][C][C][C][C][=N][N][=C][Branch1][=Branch2][N][C][=Branch1][C][=O][C][C][C][S][Ring1][O] | [C][=N][N][=C][S][Ring1][Branch1] |
6.891083 | C[C@@H]1C(=O)NCCN1C(=O)COC(F)F | O=C1CNCCN1 | [C][C@@H1][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][O][C][Branch1][C][F][F] | [O][=C][C][N][C][C][N][Ring1][=Branch1] |
10.056806 | COC(=O)c1ccc(CS(=O)(=O)N[C@@H](CC(C)C)c2ccccc2)cc1 | O=S(=O)(Cc1ccccc1)NCc1ccccc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | [O][=S][=Branch1][C][=O][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
10.960511 | Cc1c(CNC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cnn1C | O=C(NCc1cn[nH]c1)c1cn(-c2ccccc2)nc1-c1ccccc1 | [C][C][=C][Branch2][Ring1][S][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Ring2][Ring1][#Branch2][C] | [O][=C][Branch1][#Branch2][N][C][C][C][=N][NH1][C][=Ring1][Branch1][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
10.568427 | CN1CC[NH+](CC2(CNC(=O)[C@H](c3ccc(F)cc3)[NH+](C)C)CC2)CC1 | O=C(Cc1ccccc1)NCC1(C[NH+]2CCNCC2)CC1 | [C][N][C][C][NH1+1][Branch2][Ring2][Ring2][C][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH1+1][Branch1][C][C][C][C][C][Ring2][Ring1][C][C][C][Ring2][Ring1][=Branch2] | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Branch1][#Branch2][C][NH1+1][C][C][N][C][C][Ring1][=Branch1][C][C][Ring1][#Branch2] |
9.366581 | C[C@H](NC(=O)c1ccccc1NC(=O)Cn1cnc2ccc([N+](=O)[O-])cc2c1=O)c1ccccc1 | O=C(Cn1cnc2ccccc2c1=O)Nc1ccccc1C(=O)NCc1ccccc1 | [C][C@H1][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Ring1][=N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | [O][=C][Branch1][P][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
11.166081 | Cc1cccc([C@@H](C(=O)NCc2ccc(-n3cncn3)cc2)[NH+](C)C)c1 | O=C(Cc1ccccc1)NCc1ccc(-n2cncn2)cc1 | [C][C][=C][C][=C][C][Branch2][Ring1][P][C@@H1][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O][NH1+1][Branch1][C][C][C][=C][Ring2][Ring1][=Branch2] | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O] |
10.615346 | SC1=[NH+][C@@H](c2ccccc2)C=C(c2ccccc2)N1 | C1=[NH+][C@@H](c2ccccc2)C=C(c2ccccc2)N1 | [S][C][=NH1+1][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][C] | [C][=NH1+1][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][C] |
8.099589 | COc1ccc(O[C@@H]2CCN(C(=O)Nc3cccs3)C2)nn1 | O=C(Nc1cccs1)N1CC[C@@H](Oc2cccnn2)C1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C@@H1][C][C][N][Branch1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][=N][N][=N][Ring2][Ring1][Ring2] | [O][=C][Branch1][=Branch2][N][C][=C][C][=C][S][Ring1][Branch1][N][C][C][C@@H1][Branch1][#Branch2][O][C][=C][C][=C][N][=N][Ring1][=Branch1][C][Ring1][N] |
9.17062 | Cc1cncc(C(=O)N[C@H]2CC(C)(C)Oc3cc(F)ccc32)c1 | O=C(N[C@H]1CCOc2ccccc21)c1cccnc1 | [C][C][=C][N][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@H1][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][=N][=C][Ring2][Ring1][=Branch1] | [O][=C][Branch1][S][N][C@H1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1] |
10.534823 | O=C(Cc1c[nH]c2ccc(Cl)cc12)NCCn1cccc1 | O=C(Cc1c[nH]c2ccccc12)NCCn1cccc1 | [O][=C][Branch2][Ring1][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch2][Ring1][#Branch1][N][C][C][N][C][=C][C][=C][Ring1][Branch1] | [O][=C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][N][C][=C][C][=C][Ring1][Branch1] |
7.211507 | CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cc(C)ccc2OC)cc1 | O=C(COc1ccccc1)Nc1ccccc1 | [C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][C][=C][Ring2][Ring1][Ring2] | [O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
6.59589 | Cc1cc(C)nc(-n2nc(-c3ccco3)cc2[O-])n1 | c1cnc(-n2ccc(-c3ccco3)n2)nc1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][C][N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][#Branch2][O-1][=N][Ring2][Ring1][C] | [C][=C][N][=C][Branch1][P][N][C][=C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][#Branch2][N][=C][Ring1][S] |
6.782215 | C=C1C(=O)[C@@]23[C@@H](OC)C[C@H]4[C@@]5(C)CCC[C@@]4(COC5)[C@@H]2[C@@H](OC(C)=O)C[C@@H]1[C@H]3OC(C)=O | C=C1C(=O)[C@@]23CC[C@H]4C5CCC[C@@]4(COC5)[C@@H]2CC[C@@H]1C3 | [C][=C][C][=Branch1][C][=O][C@@][C@@H1][Branch1][Ring1][O][C][C][C@H1][C@@][Branch1][C][C][C][C][C][C@@][Ring1][#Branch1][Branch1][=Branch1][C][O][C][Ring1][=Branch2][C@@H1][Ring1][S][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C@@H1][Ring2][Ring1][#Branch2][C@H1][Ring2][Ring1][Branch2][O][C][Branch1][C][C][=... | [C][=C][C][=Branch1][C][=O][C@@][C][C][C@H1][C][C][C][C][C@@][Ring1][=Branch1][Branch1][=Branch1][C][O][C][Ring1][Branch2][C@@H1][Ring1][=N][C][C][C@@H1][Ring2][Ring1][Ring1][C][Ring1][P] |
8.885061 | O=C(Cn1cccn1)N1CC[C@H]2[C@@H](CCC(=O)N2CCc2cccs2)C1 | O=C(Cn1cccn1)N1CC[C@H]2[C@@H](CCC(=O)N2CCc2cccs2)C1 | [O][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][N][C][C][C@H1][C@@H1][Branch2][Ring1][Ring1][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][C][=C][C][=C][S][Ring1][Branch1][C][Ring2][Ring1][C] | [O][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][N][C][C][C@H1][C@@H1][Branch2][Ring1][Ring1][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][C][=C][C][=C][S][Ring1][Branch1][C][Ring2][Ring1][C] |
8.274161 | Cc1c(/N=C/c2cc([N+](=O)[O-])ccc2N2CCC(C(N)=O)CC2)c(=O)n(-c2ccccc2)n1C | O=c1c(/N=C/c2ccccc2N2CCCCC2)c[nH]n1-c1ccccc1 | [C][C][=C][Branch2][Ring1][P][/N][=C][/C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][S][C] | [O][=C][C][Branch2][Ring1][Ring1][/N][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1][=C][NH1][N][Ring2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
7.355062 | Cc1noc([C@H]2CCC(=O)c3cccn32)n1 | O=C1CC[C@H](c2ncno2)n2cccc21 | [C][C][=N][O][C][Branch1][P][C@H1][C][C][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][Ring1][#Branch2][=N][Ring1][#C] | [O][=C][C][C][C@H1][Branch1][Branch2][C][=N][C][=N][O][Ring1][Branch1][N][C][=C][C][=C][Ring1][Branch1][Ring1][=C] |
8.363693 | Cc1cc(N2CCC(NC(=O)COCc3ccccc3)CC2)n[nH]1 | O=C(COCc1ccccc1)NC1CCN(c2cc[nH]n2)CC1 | [C][C][=C][C][Branch2][Ring1][N][N][C][C][C][Branch1][P][N][C][=Branch1][C][=O][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C][=N][NH1][Ring2][Ring1][#Branch1] | [O][=C][Branch1][N][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][N][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][C][C][Ring1][O] |
5.770225 | NS(=O)(=O)c1ccc(/N=C\c2ccc(/C=N\c3ccc(S(N)(=O)=O)cc3)cc2)cc1 | C(=N\c1ccccc1)\c1ccc(/C=N\c2ccccc2)cc1 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Ring1][/N][=C][\C][=C][C][=C][Branch2][Ring1][Branch1][/C][=N][\C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][#Branch2] | [C][=Branch1][#Branch2][=N][\C][=C][C][=C][C][=C][Ring1][=Branch1][\C][=C][C][=C][Branch1][O][/C][=N][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C] |
7.894956 | CC(C)(C)c1ccc(OCC(=O)Nc2nn3c(-c4ccccc4)nnc3s2)cc1 | O=C(COc1ccccc1)Nc1nn2c(-c3ccccc3)nnc2s1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=C][O][C][C][=Branch1][C][=O][N][C][=N][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][O][S][Ring1][=C][C][=C][Ring2][Ring1][=Branch2] | [O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][O][S][Ring1][=C] |
10.555183 | C[C@@H](Oc1ccccc1)C(=O)Nc1ccccc1NC(=O)c1ccco1 | O=C(COc1ccccc1)Nc1ccccc1NC(=O)c1ccco1 | [C][C@@H1][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | [O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] |
5.985654 | CC(C)(C)c1cc(OC(=O)c2ccc(C(=O)Oc3cc(C(C)(C)C)n[nH]3)cc2)[nH]n1 | O=C(Oc1ccn[nH]1)c1ccc(C(=O)Oc2ccn[nH]2)cc1 | [C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Branch2][Ring2][Branch2][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][NH1][Ring1][=Branch2][C][=C][Ring2][Ring1][C][NH1][N][=Ring2][Ring1][#Branch2] | [O][=C][Branch1][=Branch2][O][C][=C][C][=N][NH1][Ring1][Branch1][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][O][C][=C][C][=N][NH1][Ring1][Branch1][C][=C][Ring1][=C] |
8.972978 | Cc1cc2c(cc1/C=C1\SC(=O)N(C)C1=O)[C@H](C)CC(C)(C)N2C | O=C1NC(=O)/C(=C/c2ccc3c(c2)CCCN3)S1 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][Ring1][=Branch1][/C][=C][\S][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][=O][C@H1][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][N][Ring2][Ring1][Ring2][C] | [O][=C][N][C][=Branch1][C][=O][/C][=Branch2][Ring1][C][=C][/C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1][S][Ring1][P] |
6.898141 | C[NH+](C)Cc1c([O-])nc2ccccn2c1=O | O=c1ccnc2ccccn12 | [C][NH1+1][Branch1][C][C][C][C][=C][Branch1][C][O-1][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][Ring1][O][=O] | [O][=C][C][=C][N][=C][C][=C][C][=C][N][Ring1][#Branch2][Ring1][=Branch1] |
9.673208 | O=C1N/C(=[NH+]/c2ccc(O)cc2)S[C@@H]1Cc1ccccc1Cl | O=C1N/C(=[NH+]/c2ccccc2)S[C@@H]1Cc1ccccc1 | [O][=C][N][/C][=Branch1][=N][=NH1+1][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][S][C@@H1][Ring1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | [O][=C][N][/C][=Branch1][#Branch2][=NH1+1][/C][=C][C][=C][C][=C][Ring1][=Branch1][S][C@@H1][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
8.92846 | CCn1c(NC(=O)c2cncc(Br)c2)nc2ccccc21 | O=C(Nc1nc2ccccc2[nH]1)c1cccnc1 | [C][C][N][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | [O][=C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1] |
6.271456 | O=C([O-])CCC(=O)C1=CC=C[C@@H](O)[C@H]1C(=O)[O-] | C1=CCCC=C1 | [O][=C][Branch1][C][O-1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C@@H1][Branch1][C][O][C@H1][Ring1][#Branch1][C][=Branch1][C][=O][O-1] | [C][=C][C][C][C][=C][Ring1][=Branch1] |
7.514511 | CCOc1cc([C@@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2CCCOC(C)C)ccc1O | O=C1N[C@H](c2ccccc2)c2c(-c3ccccc3)n[nH]c21 | [C][C][O][C][=C][C][Branch2][Ring2][#Branch1][C@@H1][C][C][Branch1][=N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][=N][NH1][C][=Ring1][=N][C][=Branch1][C][=O][N][Ring1][P][C][C][C][O][C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][=C][O] | [O][=C][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][C][=Ring1][O][Ring2][Ring1][Ring2] |
9.071697 | CC(C)[C@H]([NH3+])CCN(C)C(=O)Cc1cccs1 | c1ccsc1 | [C][C][Branch1][C][C][C@H1][Branch1][C][NH3+1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1] | [C][C][=C][S][C][=Ring1][Branch1] |
8.428825 | CNC(=O)c1cccc(NC(=O)c2ccc3c(c2)C[C@H](C)N3S(C)(=O)=O)c1 | O=C(Nc1ccccc1)c1ccc2c(c1)CCN2 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C@H1][Branch1][C][C][N][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch1] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1] |
8.795844 | Cc1ccc(NC(=O)Nc2nc(C)c(C(=O)NCCc3c[nH]c4ccccc34)s2)cc1 | O=C(Nc1ccccc1)Nc1ncc(C(=O)NCCc2c[nH]c3ccccc23)s1 | [C][C][=C][C][=C][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][S][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][=C] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][S][Ring2][Ring1][Ring1] |
8.338366 | COc1ccc(C[N@H+]2CCC[C@H](c3noc4nc(C)cc(C(F)(F)F)c34)C2)c(OC)c1 | c1ccc(C[N@H+]2CCC[C@H](c3noc4ncccc34)C2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch2][C][N@H1+1][C][C][C][C@H1][Branch2][Ring1][O][C][=N][O][C][=N][C][Branch1][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C][Ring1][O][C][Ring2][Ring1][Ring2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=N] | [C][=C][C][=C][Branch2][Ring1][=Branch2][C][N@H1+1][C][C][C][C@H1][Branch1][=C][C][=N][O][C][=N][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Ring1][#C][C][=C][Ring2][Ring1][=Branch1] |
7.753178 | CC(C)n1nnc(CC(=O)Nc2ccc(-c3ccc(F)cc3)cc2)n1 | O=C(Cc1nn[nH]n1)Nc1ccc(-c2ccccc2)cc1 | [C][C][Branch1][C][C][N][N][=N][C][Branch2][Ring1][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][=N][=N][Ring2][Ring1][=Branch1] | [O][=C][Branch1][=Branch2][C][C][N][=N][NH1][N][=Ring1][Branch1][N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N] |
10.431987 | O=C([C@@H](O)c1cccc(Cl)c1)N1C[C@H]2CC(O)C[C@H]2C1 | O=C(Cc1ccccc1)N1C[C@H]2CCC[C@H]2C1 | [O][=C][Branch1][S][C@@H1][Branch1][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][C@H1][C][C][Branch1][C][O][C][C@H1][Ring1][=Branch1][C][Ring1][=Branch2] | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@H1][C][C][C][C@H1][Ring1][Branch1][C][Ring1][Branch2] |
10.16002 | COc1cccc(C2=NN(C(=O)CN(C)C(=O)C3CCC3)[C@@H](c3ccccc3Cl)C2)c1 | O=C(NCC(=O)N1N=C(c2ccccc2)C[C@@H]1c1ccccc1)C1CCC1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][#Branch2][C][=N][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C@@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][=N] | [O][=C][Branch2][Ring1][S][N][C][C][=Branch1][C][=O][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][Ring2] |
12.164261 | Cc1cc2nc([C@H]3CCC[N@@H+](Cc4cc(C)c(O)c(C)c4)C3)cc(N)n2n1 | c1ccc(C[N@@H+]2CCC[C@H](c3ccn4nccc4n3)C2)cc1 | [C][C][C][=C][N][=C][Branch2][Ring1][=C][C@H1][C][C][C][N@@H1+1][Branch2][Ring1][Ring1][C][C][=C][C][Branch1][C][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][=Branch2][C][Ring1][S][C][=C][Branch1][C][N][N][Ring2][Ring1][#Branch1][N][=Ring2][Ring1][#Branch2] | [C][=C][C][=C][Branch2][Ring1][=Branch2][C][N@@H1+1][C][C][C][C@H1][Branch1][=C][C][C][=C][N][N][=C][C][=C][Ring1][Branch1][N][=Ring1][=Branch2][C][Ring1][#C][C][=C][Ring2][Ring1][=Branch1] |
8.282876 | CC(C)n1nccc1C[NH+]1CCC2(CC1)OCCC[C@@H]2O | c1cc(C[NH+]2CCC3(CCCCO3)CC2)[nH]n1 | [C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][C][NH1+1][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][C][C@@H1][Ring1][Branch2][O] | [C][C][=C][Branch2][Ring1][Ring1][C][NH1+1][C][C][C][Branch1][Branch2][C][C][C][C][O][Ring1][=Branch1][C][C][Ring1][O][NH1][N][=Ring1][P] |
10.582617 | Cc1ccc(NC(=O)C[N@@H+]2CCC[C@H]2c2ccccc2)cc1Cl | O=C(C[N@@H+]1CCC[C@H]1c1ccccc1)Nc1ccccc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N@@H1+1][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1][Cl] | [O][=C][Branch1][P][C][N@@H1+1][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
8.016239 | O=C(Cc1ccc(Cl)cc1)NCCNC(=O)c1cccnc1 | O=C(Cc1ccccc1)NCCNC(=O)c1cccnc1 | [O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1] | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1] |
8.410628 | CN1C(=O)c2ccc(C(=O)OCc3ccc(C#N)cc3)cc2C1=O | O=C(OCc1ccccc1)c1ccc2c(c1)C(=O)NC2=O | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][=O] | [O][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O] |
6.463148 | CC1=C(c2ccccc2)[C@]2(C)[C@H]1[C@H]1C=C[C@@H]2n2c(=O)n([C@@H]3C[C@@H]4CC[C@@]3(C)C4(C)C)c(=O)n21 | O=c1n([C@@H]2C[C@@H]3CCC2C3)c(=O)n2n1[C@@H]1C=C[C@H]2C2C(c3ccccc3)=C[C@@H]21 | [C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Branch1][C][C][C@H1][Ring1][O][C@H1][C][=C][C@@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C@@H1][C][C@@H1][C][C][C@@][Ring1][=Branch1][Branch1][C][C][C][Ring1][=Branch1][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring1][P][... | [O][=C][N][Branch1][N][C@@H1][C][C@@H1][C][C][C][Ring1][=Branch1][C][Ring1][Branch1][C][=Branch1][C][=O][N][N][Ring1][=N][C@@H1][C][=C][C@H1][Ring1][=Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C@@H1][Ring1][#Branch2][Ring1][=C] |
9.324674 | O=C1CCSC[C@H](C(=O)N2CCN(c3cccc(Cl)c3Cl)CC2)N1 | O=C1CCSC[C@H](C(=O)N2CCN(c3ccccc3)CC2)N1 | [O][=C][C][C][S][C][C@H1][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][C][Ring1][=C][N][Ring2][Ring1][#Branch1] | [O][=C][C][C][S][C][C@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][N][Ring2][Ring1][Branch1] |
11.061709 | c1ccn2c([C@H]3CCC[N@@H+](Cc4ccc(-c5cc[nH]n5)s4)C3)nnc2c1 | c1ccn2c([C@H]3CCC[N@@H+](Cc4ccc(-c5cc[nH]n5)s4)C3)nnc2c1 | [C][C][=C][N][C][Branch2][Ring1][=N][C@H1][C][C][C][N@@H1+1][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][S][Ring1][#Branch2][C][Ring1][P][=N][N][=C][Ring2][Ring1][=Branch1][C][=Ring2][Ring1][#Branch2] | [C][C][=C][N][C][Branch2][Ring1][=N][C@H1][C][C][C][N@@H1+1][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][S][Ring1][#Branch2][C][Ring1][P][=N][N][=C][Ring2][Ring1][=Branch1][C][=Ring2][Ring1][#Branch2] |
7.27764 | Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)N3CCOCC3)c2)cc1 | O=C(c1cccc(NS(=O)(=O)c2ccccc2)c1)N1CCOCC1 | [C][C][=C][C][=C][Branch2][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=C][C][=C][Ring2][Ring1][=Branch2] | [O][=C][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S][N][C][C][O][C][C][Ring1][=Branch1] |
9.942521 | Cc1ccsc1C(=O)N1C[C@H](C(=O)NCC2CC2)C2(CCOCC2)C1 | O=C(NCC1CC1)[C@H]1CN(C(=O)c2cccs2)CC12CCOCC2 | [C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][Ring1][P] | [O][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Ring1][C@H1][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][N][C][C][O][C][C][Ring1][=Branch1] |
10.016935 | O=C(C[C@H]1CCc2ccccc21)N1C[C@H]2C[NH2+]C[C@@H]2C1 | O=C(C[C@H]1CCc2ccccc21)N1C[C@H]2C[NH2+]C[C@@H]2C1 | [O][=C][Branch1][#C][C][C@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][C@H1][C][NH2+1][C][C@@H1][Ring1][Branch1][C][Ring1][Branch2] | [O][=C][Branch1][#C][C][C@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][C@H1][C][NH2+1][C][C@@H1][Ring1][Branch1][C][Ring1][Branch2] |
11.302778 | C[C@H](CCO)Nc1ccc(-c2nc(-c3cccc(Cl)c3)no2)cn1 | c1ccc(-c2noc(-c3cccnc3)n2)cc1 | [C][C@H1][Branch1][Ring2][C][C][O][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][O][Ring1][N][C][=N][Ring2][Ring1][C] | [C][=C][C][=C][Branch2][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][O][C][=C][Ring1][P] |
6.623223 | CCC(CC)[C@H]1CC(=O)NCc2nc3ccccn3c21 | O=C1CCc2c(nc3ccccn23)CN1 | [C][C][C][Branch1][Ring1][C][C][C@H1][C][C][=Branch1][C][=O][N][C][C][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][=Ring1][=Branch2][Ring1][#C] | [O][=C][C][C][C][=C][Branch1][N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][N][Ring1][=C] |
10.334723 | COC(=O)c1cc(-c2cccc(C(=O)NCCN3CCCC3=O)c2)cn1C | O=C(NCCN1CCCC1=O)c1cccc(-c2cc[nH]c2)c1 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][#Branch2][C][=C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][P][=C][N][Ring2][Ring1][=Branch1][C] | [O][=C][Branch1][N][N][C][C][N][C][C][C][C][Ring1][Branch1][=O][C][=C][C][=C][C][Branch1][Branch2][C][C][=C][NH1][C][=Ring1][Branch1][=C][Ring1][O] |
9.727025 | COc1ccccc1-c1cccc(C[C@]2(C(=O)NCCN3CCc4ccccc43)CCCO2)c1 | O=C(NCCN1CCc2ccccc21)[C@@]1(Cc2cccc(-c3ccccc3)c2)CCCO1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch2][Ring1][P][C][C@][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][C][O][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch2] | [O][=C][Branch1][P][N][C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C@@][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][C][C][C][O][Ring2][Ring1][C] |
7.424918 | CSc1nc(-n2nc(C)cc2C)c2c3c(sc2n1)COC(C)(C)C3 | c1cnn(-c2ncnc3sc4c(c23)CCOC4)c1 | [C][S][C][=N][C][Branch1][N][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch2][S][C][Ring1][Branch1][=N][Ring1][S][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][O] | [C][C][=N][N][Branch2][Ring1][=Branch1][C][=N][C][=N][C][S][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C][O][C][Ring1][#Branch1][C][=Ring2][Ring1][C] |
9.453009 | Cc1nc(C(=O)Nc2nc[nH]n2)c(-c2ccccc2Cl)s1 | O=C(Nc1nc[nH]n1)c1ncsc1-c1ccccc1 | [C][C][=N][C][Branch1][=N][C][=Branch1][C][=O][N][C][N][=C][NH1][N][=Ring1][Branch1][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][S][Ring2][Ring1][Ring2] | [O][=C][Branch1][=Branch2][N][C][N][=C][NH1][N][=Ring1][Branch1][C][N][=C][S][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
11.059675 | CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)[NH+]3CCN(Cc4ccccc4)CC3)cc2c1 | O=c1[nH]c2ccccc2cc1[C@H](c1nnnn1C1CCCC1)[NH+]1CCN(Cc2ccccc2)CC1 | [C][C][C][=C][C][=C][NH1][C][=Branch1][C][=O][C][Branch2][Ring2][Branch1][C@H1][Branch1][#C][C][=N][N][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][NH1+1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][=C][C][Ring2][Ring1][#C][=C][Ring2][Ring2][Ring1] | [O][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C@H1][Branch1][#C][C][=N][N][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][NH1+1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N] |
9.748201 | O=C(NC1CC1)c1cccc(OC[C@H]2CCC[NH2+]C2)c1 | O=C(NC1CC1)c1cccc(OC[C@H]2CCC[NH2+]C2)c1 | [O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][=C][C][=C][C][Branch1][O][O][C][C@H1][C][C][C][NH2+1][C][Ring1][=Branch1][=C][Ring1][=C] | [O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][=C][C][=C][C][Branch1][O][O][C][C@H1][C][C][C][NH2+1][C][Ring1][=Branch1][=C][Ring1][=C] |
9.738217 | COc1ccc(CNC(=O)[C@@H]2[C@@H]3C=C[C@@]4(CN(Cc5ccc6c(c5)OCO6)C(=O)[C@H]24)O3)cc1 | O=C(NCc1ccccc1)[C@@H]1[C@@H]2C=C[C@@]3(CN(Cc4ccc5c(c4)OCO5)C(=O)[C@H]13)O2 | [C][O][C][=C][C][=C][Branch2][Ring2][P][C][N][C][=Branch1][C][=O][C@@H1][C@@H1][C][=C][C@@][Branch2][Ring1][#C][C][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][Ring2][Ring1][Ring2][Ring1][S][O][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#C] | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C@@H1][C][=C][C@@][Branch2][Ring1][#C][C][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][Ring2][Ring1][Ring2][Ring1][S][O][Ring2][Ring1][Ring2] |
7.634725 | C[C@@H]1CN(c2ccc(CNC(=O)c3ccc(CS(N)(=O)=O)cc3)cn2)CCO1 | O=C(NCc1ccc(N2CCOCC2)nc1)c1ccccc1 | [C][C@@H1][C][N][Branch2][Ring2][=Branch1][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][C][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][O][C][=N][Ring2][Ring1][Branch1][C][C][O][Ring2][Ring1][O] | [O][=C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
8.178648 | CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)ccc1OC(C)C | O=C1NN(c2ccccc2)C(=O)/C1=C\c1ccccc1 | [C][C][O][C][=C][C][Branch2][Ring1][#Branch1][/C][=C][/C][=Branch1][C][=O][N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O][=C][C][=C][Ring2][Ring1][Ring2][O][C][Branch1][C][C][C] | [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][C][=C][Ring1][=Branch1] |
6.451303 | C[C@H]1C=C[C@H](C)[NH+]1[C@@H]1C(=O)[C@]2(C)CC[C@H]1C2(C)C | O=C1C2CC[C@@H](C2)[C@@H]1[NH+]1CC=CC1 | [C][C@H1][C][=C][C@H1][Branch1][C][C][NH1+1][Ring1][=Branch1][C@@H1][C][=Branch1][C][=O][C@][Branch1][C][C][C][C][C@H1][Ring1][Branch2][C][Ring1][=Branch1][Branch1][C][C][C] | [O][=C][C][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C@@H1][Ring1][#Branch1][NH1+1][C][C][=C][C][Ring1][Branch1] |
5.429954 | COc1ccccc1N(CC(=O)[O-])S(=O)(=O)c1cccs1 | O=S(=O)(Nc1ccccc1)c1cccs1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | [O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1] |
9.612922 | O=C(CCCc1nc(-c2ccco2)no1)N1CC[C@@H](c2ccc(F)cc2)C1 | O=C(CCCc1nc(-c2ccco2)no1)N1CC[C@@H](c2ccccc2)C1 | [O][=C][Branch2][Ring1][Ring2][C][C][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][O][Ring1][#Branch2][N][C][C][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][N] | [O][=C][Branch2][Ring1][Ring2][C][C][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][O][Ring1][#Branch2][N][C][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O] |
11.346698 | O/C(=N/c1[nH]c(C(F)(F)F)c[nH+]1)c1[nH]nnc1-c1ccccc1 | C(=Nc1[nH]cc[nH+]1)c1[nH]nnc1-c1ccccc1 | [O][/C][=Branch2][Ring1][Ring1][=N][/C][NH1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][NH1+1][=Ring1][=Branch2][C][NH1][N][=N][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | [C][=Branch1][=Branch2][=N][C][NH1][C][=C][NH1+1][=Ring1][Branch1][C][NH1][N][=N][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
10.181547 | CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc([N+](=O)[O-])cc2Cl)CC1 | O=C(Nc1ccccc1N1CCNCC1)c1ccccc1 | [C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][P][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][Cl][C][C][Ring2][Ring1][#Branch2] | [O][=C][Branch2][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
10.810389 | Cc1nc2c(c(N3CC[NH+](Cc4csc(C)n4)CC3)n1)CC[NH2+]CC2 | c1nc2c(c(N3CC[NH+](Cc4cscn4)CC3)n1)CC[NH2+]CC2 | [C][C][=N][C][=C][Branch2][Ring1][=C][C][Branch2][Ring1][=Branch1][N][C][C][NH1+1][Branch1][N][C][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][C][C][Ring1][=N][=N][Ring2][Ring1][Ring1][C][C][NH2+1][C][C][Ring2][Ring1][=Branch1] | [C][=N][C][=C][Branch2][Ring1][O][C][Branch2][Ring1][Ring1][N][C][C][NH1+1][Branch1][=Branch2][C][C][=C][S][C][=N][Ring1][Branch1][C][C][Ring1][N][=N][Ring2][Ring1][C][C][C][NH2+1][C][C][Ring2][Ring1][Branch1] |
7.09866 | CC(C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1)c1ccc2c(c1)OCCO2 | O=C(NCc1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)c2ccccc2)CC1 | [C][C][Branch1][C][C][C@H1][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][C][Ring1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][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][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C] |
7.645823 | COc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1 | O=C(c1cn(Cc2ccccc2)nc1-c1ccccc1)N1CC[NH+](Cc2ccccc2)CC1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][=Branch1][C][=O][N][C][C][NH1+1][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][Ring1][#C] | [O][=C][Branch2][Ring1][O][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N][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] |
6.133399 | COC(=O)c1cc(N)c(C)c([N+](=O)[O-])c1 | c1ccccc1 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][Branch1][C][C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][O] | [C][=C][C][=C][C][=C][Ring1][=Branch1] |
6.267481 | CON(C)C(=O)c1cncc(Cl)c1 | c1ccncc1 | [C][O][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | [C][=C][C][=N][C][=C][Ring1][=Branch1] |
7.380597 | Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCC(=O)Nc2cc(Cl)ccc2Cl)cc1 | O=C(CNC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1)Nc1ccccc1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][Branch1] | [O][=C][Branch2][Ring1][P][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
7.776606 | O=C(Nc1nccs1)c1ccn(Cn2nnc(-c3ccccc3)n2)n1 | O=C(Nc1nccs1)c1ccn(Cn2nnc(-c3ccccc3)n2)n1 | [O][=C][Branch1][=Branch2][N][C][=N][C][=C][S][Ring1][Branch1][C][C][=C][N][Branch2][Ring1][Ring1][C][N][N][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][N][=Ring1][P] | [O][=C][Branch1][=Branch2][N][C][=N][C][=C][S][Ring1][Branch1][C][C][=C][N][Branch2][Ring1][Ring1][C][N][N][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][N][=Ring1][P] |
7.799126 | COc1ccc(Br)c(C(=O)Nc2cnn(C3CCOCC3)c2)c1 | O=C(Nc1cnn(C2CCOCC2)c1)c1ccccc1 | [C][O][C][=C][C][=C][Branch1][C][Br][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][=Ring1][O][=C][Ring2][Ring1][Branch1] | [O][=C][Branch2][Ring1][Ring1][N][C][C][=N][N][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][=Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
7.396991 | Cc1noc(C)c1-c1nccc([C@H]2CCCN2C(=O)CCCn2cccn2)n1 | O=C(CCCn1cccn1)N1CCC[C@@H]1c1ccnc(-c2cnoc2)n1 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][Branch2][Ring1][=Branch1][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][N][C][=C][C][=N][Ring1][Branch1][=N][Ring2][Ring1][Branch1] | [O][=C][Branch1][O][C][C][C][N][C][=C][C][=N][Ring1][Branch1][N][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=N][C][Branch1][Branch2][C][C][=N][O][C][=Ring1][Branch1][=N][Ring1][O] |
7.932541 | COC[C@H](C)n1c(C)cc(C(=O)Cn2cnc3ccc([N+](=O)[O-])cc3c2=O)c1C | O=C(Cn1cnc2ccccc2c1=O)c1cc[nH]c1 | [C][O][C][C@H1][Branch1][C][C][N][C][Branch1][C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][C][N][C][=N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Ring1][=N][=O][=C][Ring2][Ring1][#Branch1][C] | [O][=C][Branch1][P][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][C][=C][NH1][C][=Ring1][Branch1] |
6.597226 | C[C@@H](Cn1cccn1)C(=O)N1CCc2c(c(C(=O)[O-])nn2Cc2ccncc2)C1 | O=C(CCn1cccn1)N1CCc2c(cnn2Cc2ccncc2)C1 | [C][C@@H1][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=C][Branch2][Ring1][=Branch1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=N][N][Ring1][Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1] | [O][=C][Branch1][#Branch2][C][C][N][C][=C][C][=N][Ring1][Branch1][N][C][C][C][=C][Branch1][#C][C][=N][N][Ring1][Branch1][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][S] |
9.13149 | C[C@H](NC(=O)c1c[nH]nc1-c1ccc(F)cc1)[C@H]1CCOC1 | O=C(NC[C@H]1CCOC1)c1c[nH]nc1-c1ccccc1 | [C][C@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@H1][C][C][O][C][Ring1][Branch1] | [O][=C][Branch1][#Branch2][N][C][C@H1][C][C][O][C][Ring1][Branch1][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
10.125477 | CN1CC[N@@H+](Cc2ccccc2OC[C@H](O)C[NH+]2CCSCC2)CC1=O | O=C1C[N@H+](Cc2ccccc2OCCC[NH+]2CCSCC2)CCN1 | [C][N][C][C][N@@H1+1][Branch2][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C@H1][Branch1][C][O][C][NH1+1][C][C][S][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch2][=O] | [O][=C][C][N@H1+1][Branch2][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][NH1+1][C][C][S][C][C][Ring1][=Branch1][C][C][N][Ring2][Ring1][#Branch1] |
8.189131 | Cc1ccc(Cl)cc1-n1ncc2c(N3CCC[C@@H](C)C3)ncnc21 | c1ccc(-n2ncc3c(N4CCCCC4)ncnc32)cc1 | [C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][N][=C][C][=C][Branch1][N][N][C][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch1][N][=C][N][=C][Ring1][=N][Ring1][S] | [C][=C][C][=C][Branch2][Ring1][Branch2][N][N][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][N][=C][N][=C][Ring1][N][Ring1][#C][C][=C][Ring2][Ring1][Branch1] |
9.700476 | COC(=O)C1(C[NH2+]Cc2cc3ccccc3o2)CCOCC1 | c1ccc2oc(C[NH2+]CC3CCOCC3)cc2c1 | [C][O][C][=Branch1][C][=O][C][Branch1][P][C][NH2+1][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][O][C][C][Ring2][Ring1][C] | [C][=C][C][=C][O][C][Branch1][N][C][NH2+1][C][C][C][C][O][C][C][Ring1][=Branch1][=C][C][Ring1][=C][=C][Ring2][Ring1][C] |
11.826527 | Cc1ccccc1C[NH2+][C@H]1C[C@@H]2C(=O)N[C@H](CC(C)C)C(=O)N2C1 | O=C1NCC(=O)N2C[C@@H]([NH2+]Cc3ccccc3)C[C@H]12 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][C@H1][C][C@@H1][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring1][N][C][Ring1][#C] | [O][=C][N][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][O][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring2][Ring1][C][Ring1][=N] |
9.57288 | Cc1c(C(=O)N(Cc2ccc(F)cc2)[C@H]2CCS(=O)(=O)C2)oc2ccccc12 | O=C(c1cc2ccccc2o1)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 | [C][C][=C][Branch2][Ring1][P][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][O][C][=C][C][=C][C][=C][Ring2][Ring1][O][Ring1][=Branch1] | [O][=C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][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] |
6.336231 | CCOC(=O)C1(C(=O)OCC)[C@@H](C(C)C)[C@@]1(CC)C(=O)c1ccccc1 | O=C(c1ccccc1)C1CC1 | [C][C][O][C][=Branch1][C][=O][C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C@@][Ring1][O][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1] |
8.941829 | CC[NH+](CC)CCNc1cc(C)nc2c(C)c(-c3ccc(OC)c(OC)c3)nn12 | c1ccc(-c2cc3ncccn3n2)cc1 | [C][C][NH1+1][Branch1][Ring1][C][C][C][C][N][C][=C][C][Branch1][C][C][=N][C][=C][Branch1][C][C][C][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][=N][N][Ring2][Ring1][Branch1][Ring1][S] | [C][=C][C][=C][Branch1][=C][C][C][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][C][=C][Ring1][#C] |
9.641132 | Cc1oc(-c2ccc(OC(F)(F)F)cc2)cc1/C(N)=[NH+]\O | c1ccc(-c2ccco2)cc1 | [C][C][O][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][=C][C][=Ring1][S][/C][Branch1][C][N][=NH1+1][\O] | [C][=C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][O] |
5.173035 | CC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc1 | O=C(NC(=S)Nc1ccc(N2CCNCC2)cc1)c1ccccc1 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][C][=C][Ring1][S][C][=C][Ring2][Ring1][N] | [O][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=S][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
8.574183 | Cn1ncc(I)c1C(=O)Nc1ccn(Cc2ccccc2)n1 | O=C(Nc1ccn(Cc2ccccc2)n1)c1ccn[nH]1 | [C][N][N][=C][C][Branch1][C][I][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][N] | [O][=C][Branch2][Ring1][Ring2][N][C][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][N][C][=C][C][=N][NH1][Ring1][Branch1] |
7.398272 | Cc1cnc2c(c1SCC(=O)Nc1cccc(C(F)(F)F)c1)c(=O)n(C)c(=O)n2C | O=C(CSc1ccnc2[nH]c(=O)[nH]c(=O)c12)Nc1ccccc1 | [C][C][=C][N][=C][C][=Branch2][Ring1][=N][=C][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch2][C] | [O][=C][Branch2][Ring1][#Branch1][C][S][C][=C][C][=N][C][NH1][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][Ring1][N][=Ring1][Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
7.486984 | O=C1CCCc2nc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)nc(Nc3ccccc3)c21 | O=C1CCCc2nc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)nc(Nc3ccccc3)c21 | [O][=C][C][C][C][C][=N][C][Branch2][Ring1][O][N][C][C][NH1+1][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][Ring1][S][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=N][Ring2][Ring1][P] | [O][=C][C][C][C][C][=N][C][Branch2][Ring1][O][N][C][C][NH1+1][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][Ring1][S][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=N][Ring2][Ring1][P] |
10.271152 | Cc1c([C@@H]2[C@@H](c3ccccn3)[NH+]=C3S[C@@H](C)CN32)c(C)n(C(C)C)c1C | c1ccc([C@H]2[NH+]=C3SCCN3[C@@H]2c2cc[nH]c2)nc1 | [C][C][C][Branch2][Ring1][#Branch2][C@@H1][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][NH1+1][=C][S][C@@H1][Branch1][C][C][C][N][Ring1][=Branch1][Ring1][#C][=C][Branch1][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring2][Ring1][Branch2][C] | [C][=C][C][=C][Branch2][Ring1][Ring2][C@H1][NH1+1][=C][S][C][C][N][Ring1][Branch1][C@@H1][Ring1][Branch2][C][C][=C][NH1][C][=Ring1][Branch1][N][=C][Ring2][Ring1][Ring1] |
5.891043 | CCCCn1c(=O)[nH]c2nc3cc(NC(=O)C(F)(F)F)c(C)cc3nc2c1=O | O=c1[nH]c(=O)c2nc3ccccc3nc2[nH]1 | [C][C][C][C][N][C][=Branch1][C][=O][NH1][C][=N][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][C][C][C][=C][Ring1][=C][N][=C][Ring2][Ring1][C][C][Ring2][Ring1][#Branch1][=O] | [O][=C][NH1][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][NH1][Ring1][#C] |
8.51998 | O=C(NCCn1ncc2c(NCc3ccco3)ncnc21)c1cc(-c2ccccc2)on1 | O=C(NCCn1ncc2c(NCc3ccco3)ncnc21)c1cc(-c2ccccc2)on1 | [O][=C][Branch2][Ring1][N][N][C][C][N][N][=C][C][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][N][=C][N][=C][Ring1][=N][Ring1][S][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][O] | [O][=C][Branch2][Ring1][N][N][C][C][N][N][=C][C][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][N][=C][N][=C][Ring1][=N][Ring1][S][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][O] |
8.490353 | CCC(CC)[C@@H]1C[C@H](NC(=O)c2sc(C)nc2C)CCO1 | O=C(NC1CCOCC1)c1cncs1 | [C][C][C][Branch1][Ring1][C][C][C@@H1][C][C@H1][Branch1][P][N][C][=Branch1][C][=O][C][S][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C][C][C][O][Ring1][S] | [O][=C][Branch1][#Branch2][N][C][C][C][O][C][C][Ring1][=Branch1][C][=C][N][=C][S][Ring1][Branch1] |
8.273699 | CC1(C)CC(NC(=O)C(=O)NC2CCCC2)CC(C)(C)[NH2+]1 | O=C(NC1CCCC1)C(=O)NC1CC[NH2+]CC1 | [C][C][Branch1][C][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][C][Branch1][C][C][Branch1][C][C][NH2+1][Ring2][Ring1][Ring2] | [O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][NH2+1][C][C][Ring1][=Branch1] |
8.820009 | C=C(Br)C[N@H+]1CCC[C@@H](C(=O)Nc2ncccc2C)C1 | O=C(Nc1ccccn1)[C@@H]1CCC[NH2+]C1 | [C][=C][Branch1][C][Br][C][N@H1+1][C][C][C][C@@H1][Branch1][#C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C@@H1][C][C][C][NH2+1][C][Ring1][=Branch1] |
8.611175 | Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(F)cc3F)ccc2C)cc1C | O=C(Nc1ccccc1)c1cccc(S(=O)(=O)Nc2ccccc2)c1 | [C][C][=C][C][=C][Branch2][Ring2][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][C][=C][Ring1][P][C][C][=C][Ring2][Ring1][N][C] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][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] |
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