Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | [O-][N+](=O)c1ccc(cc1)C(C)NC(=O)CN1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21 |
InChI | InChI | 1.06 | InChI=1S/C29H26ClN5O4/c1-18(19-7-10-23(11-8-19)35(38)39)32-28(36)17-34-15-21-6-9-22(30)12-25(21)26(16-34)29(37)33-27-14-31-13-20-4-2-3-5-24(20)27/h2-14,18,26H,15-17H2,1H3,(H,32,36)(H,33,37)/t18-,26+/m0/s1 |
InChIKey | InChI | 1.06 | NSMAAPODQLIULZ-HFJWLAOPSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](NC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1)c5ccc(cc5)[N+]([O-])=O |
SMILES | CACTVS | 3.385 | C[CH](NC(=O)CN1C[CH](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1)c5ccc(cc5)[N+]([O-])=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](c1ccc(cc1)[N+](=O)[O-])NC(=O)CN2Cc3ccc(cc3[C@@H](C2)C(=O)Nc4cncc5c4cccc5)Cl |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1ccc(cc1)[N+](=O)[O-])NC(=O)CN2Cc3ccc(cc3C(C2)C(=O)Nc4cncc5c4cccc5)Cl |