Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c1(nc(c(c(c1C(=O)OCCOC)c2cc(ccc2)[N+]([O-])=O)C(=O)OC[C@H]=Cc3ccccc3)C)C |
InChI | InChI | 1.03 | InChI=1S/C27H26N2O7/c1-18-23(26(30)35-14-8-11-20-9-5-4-6-10-20)25(21-12-7-13-22(17-21)29(32)33)24(19(2)28-18)27(31)36-16-15-34-3/h4-13,17H,14-16H2,1-3H3/b11-8+ |
InChIKey | InChI | 1.03 | HUTPFIMQINDZDT-DHZHZOJOSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COCCOC(=O)c1c(C)nc(C)c(C(=O)OC/C=C/c2ccccc2)c1c3cccc(c3)[N+]([O-])=O |
SMILES | CACTVS | 3.385 | COCCOC(=O)c1c(C)nc(C)c(C(=O)OCC=Cc2ccccc2)c1c3cccc(c3)[N+]([O-])=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1c(c(c(c(n1)C)C(=O)OC/C=C/c2ccccc2)c3cccc(c3)[N+](=O)[O-])C(=O)OCCOC |
SMILES | OpenEye OEToolkits | 2.0.6 | Cc1c(c(c(c(n1)C)C(=O)OCC=Cc2ccccc2)c3cccc(c3)[N+](=O)[O-])C(=O)OCCOC |