Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | Clc3ccc(Oc2ccc(OCC1N(CCCC([O-])=O)CCC1)cc2)cc3 |
SMILES_CANONICAL | CACTVS | 3.341 | [O-]C(=O)CCCN1CCC[C@H]1COc2ccc(Oc3ccc(Cl)cc3)cc2 |
SMILES | CACTVS | 3.341 | [O-]C(=O)CCCN1CCC[CH]1COc2ccc(Oc3ccc(Cl)cc3)cc2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1OC[C@@H]2CCC[N@@]2CCCC(=O)[O-])Oc3ccc(cc3)Cl |
SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1OCC2CCCN2CCCC(=O)[O-])Oc3ccc(cc3)Cl |
InChI | InChI | 1.03 | InChI=1S/C21H24ClNO4/c22-16-5-7-19(8-6-16)27-20-11-9-18(10-12-20)26-15-17-3-1-13-23(17)14-2-4-21(24)25/h5-12,17H,1-4,13-15H2,(H,24,25)/p-1/t17-/m0/s1 |
InChIKey | InChI | 1.03 | PVCTYSQBVIGZRU-KRWDZBQOSA-M |