Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | [O-][N+](=O)c1ccc(cc1)N2CC(N(CC2)S(=O)(=O)c3ccc(cc3)C(C)(C)C)C |
SMILES_CANONICAL | CACTVS | 3.341 | C[C@@H]1CN(CCN1[S](=O)(=O)c2ccc(cc2)C(C)(C)C)c3ccc(cc3)[N+]([O-])=O |
SMILES | CACTVS | 3.341 | C[CH]1CN(CCN1[S](=O)(=O)c2ccc(cc2)C(C)(C)C)c3ccc(cc3)[N+]([O-])=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@H]1C[N@](CC[N@]1S(=O)(=O)c2ccc(cc2)C(C)(C)C)c3ccc(cc3)[N+](=O)[O-] |
SMILES | OpenEye OEToolkits | 1.5.0 | CC1CN(CCN1S(=O)(=O)c2ccc(cc2)C(C)(C)C)c3ccc(cc3)[N+](=O)[O-] |
InChI | InChI | 1.03 | InChI=1S/C21H27N3O4S/c1-16-15-22(18-7-9-19(10-8-18)24(25)26)13-14-23(16)29(27,28)20-11-5-17(6-12-20)21(2,3)4/h5-12,16H,13-15H2,1-4H3/t16-/m1/s1 |
InChIKey | InChI | 1.03 | SOFGQQQVQZQJFS-MRXNPFEDSA-N |