Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | Clc4ccccc4C=2Oc1c(c(O)cc(O)c1C(=O)C=2)C3CCN(C)CC3O |
SMILES_CANONICAL | CACTVS | 3.341 | CN1CC[C@@H]([C@H](O)C1)c2c(O)cc(O)c3C(=O)C=C(Oc23)c4ccccc4Cl |
SMILES | CACTVS | 3.341 | CN1CC[CH]([CH](O)C1)c2c(O)cc(O)c3C(=O)C=C(Oc23)c4ccccc4Cl |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[N@]1CC[C@@H]([C@@H](C1)O)c2c(cc(c3c2OC(=CC3=O)c4ccccc4Cl)O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | CN1CCC(C(C1)O)c2c(cc(c3c2OC(=CC3=O)c4ccccc4Cl)O)O |
InChI | InChI | 1.03 | InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/m0/s1 |
InChIKey | InChI | 1.03 | BIIVYFLTOXDAOV-YVEFUNNKSA-N |