Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | Clc2ccc(c(F)c2Oc1ccccc1)C([NH2+]C(C)CC(=O)N)CC |
InChI | InChI | 1.03 | InChI=1S/C19H22ClFN2O2/c1-3-16(23-12(2)11-17(22)24)14-9-10-15(20)19(18(14)21)25-13-7-5-4-6-8-13/h4-10,12,16,23H,3,11H2,1-2H3,(H2,22,24)/p+1/t12-,16+/m0/s1 |
InChIKey | InChI | 1.03 | DXPCUPMRYIXTFI-BLLLJJGKSA-O |
SMILES_CANONICAL | CACTVS | 3.385 | CC[C@@H]([NH2+][C@@H](C)CC(N)=O)c1ccc(Cl)c(Oc2ccccc2)c1F |
SMILES | CACTVS | 3.385 | CC[CH]([NH2+][CH](C)CC(N)=O)c1ccc(Cl)c(Oc2ccccc2)c1F |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC[C@H](c1ccc(c(c1F)Oc2ccccc2)Cl)[NH2+][C@@H](C)CC(=O)N |
SMILES | OpenEye OEToolkits | 1.9.2 | CCC(c1ccc(c(c1F)Oc2ccccc2)Cl)[NH2+]C(C)CC(=O)N |