Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | [O-][N+](=O)c2cc(ccc2NC(CCN(C)C)CSc1ccccc1)S(=O)(=O)Nc3ccc(cc3)N7CCN(c6cccc(c5c(c4ccc(Cl)cc4)n(c(c5C(=O)O)C)C)c6)CC7 |
InChI | InChI | 1.03 | InChI=1S/C47H50ClN7O6S2/c1-32-44(47(56)57)45(46(52(32)4)33-13-15-35(48)16-14-33)34-9-8-10-39(29-34)54-27-25-53(26-28-54)38-19-17-36(18-20-38)50-63(60,61)41-21-22-42(43(30-41)55(58)59)49-37(23-24-51(2)3)31-62-40-11-6-5-7-12-40/h5-22,29-30,37,49-50H,23-28,31H2,1-4H3,(H,56,57)/t37-/m1/s1 |
InChIKey | InChI | 1.03 | IUXZRSUDCUOHPK-DIPNUNPCSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CN(C)CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)Nc3ccc(cc3)N4CCN(CC4)c5cccc(c5)c6c(n(C)c(C)c6C(O)=O)c7ccc(Cl)cc7 |
SMILES | CACTVS | 3.370 | CN(C)CC[CH](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)Nc3ccc(cc3)N4CCN(CC4)c5cccc(c5)c6c(n(C)c(C)c6C(O)=O)c7ccc(Cl)cc7 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | Cc1c(c(c(n1C)c2ccc(cc2)Cl)c3cccc(c3)N4CCN(CC4)c5ccc(cc5)NS(=O)(=O)c6ccc(c(c6)[N+](=O)[O-])N[C@H](CCN(C)C)CSc7ccccc7)C(=O)O |
SMILES | OpenEye OEToolkits | 1.7.2 | Cc1c(c(c(n1C)c2ccc(cc2)Cl)c3cccc(c3)N4CCN(CC4)c5ccc(cc5)NS(=O)(=O)c6ccc(c(c6)[N+](=O)[O-])NC(CCN(C)C)CSc7ccccc7)C(=O)O |