Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | Clc2ccc(c(F)c2Oc1ccccc1)C([NH2+]C(C)CC(=O)NCC[NH3+])CC |
InChI | InChI | 1.03 | InChI=1S/C21H27ClFN3O2/c1-3-18(26-14(2)13-19(27)25-12-11-24)16-9-10-17(22)21(20(16)23)28-15-7-5-4-6-8-15/h4-10,14,18,26H,3,11-13,24H2,1-2H3,(H,25,27)/p+2/t14-,18+/m0/s1 |
InChIKey | InChI | 1.03 | MPOXTYMLTZWDMB-KBXCAEBGSA-P |
SMILES_CANONICAL | CACTVS | 3.370 | CC[C@@H]([NH2+][C@@H](C)CC(=O)NCC[NH3+])c1ccc(Cl)c(Oc2ccccc2)c1F |
SMILES | CACTVS | 3.370 | CC[CH]([NH2+][CH](C)CC(=O)NCC[NH3+])c1ccc(Cl)c(Oc2ccccc2)c1F |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@H](c1ccc(c(c1F)Oc2ccccc2)Cl)[NH2+][C@@H](C)CC(=O)NCC[NH3+] |
SMILES | OpenEye OEToolkits | 1.7.6 | CCC(c1ccc(c(c1F)Oc2ccccc2)Cl)[NH2+]C(C)CC(=O)NCC[NH3+] |