Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c54c(cc(C(N2CC(c1c3c(ccc12)ncc3)CCl)=O)n4)cc(cc5)OC |
InChI | InChI | 1.03 | InChI=1S/C21H18ClN3O2/c1-27-14-2-3-16-12(8-14)9-18(24-16)21(26)25-11-13(10-22)20-15-6-7-23-17(15)4-5-19(20)25/h2-9,13,23-24H,10-11H2,1H3/t13-/m1/s1 |
InChIKey | InChI | 1.03 | ZHFAARVXMYJTEZ-CYBMUJFWSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc2[nH]c(cc2c1)C(=O)N3C[C@@H](CCl)c4c3ccc5[nH]ccc45 |
SMILES | CACTVS | 3.385 | COc1ccc2[nH]c(cc2c1)C(=O)N3C[CH](CCl)c4c3ccc5[nH]ccc45 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1ccc2c(c1)cc([nH]2)C(=O)N3C[C@H](c4c3ccc5c4cc[nH]5)CCl |
SMILES | OpenEye OEToolkits | 2.0.7 | COc1ccc2c(c1)cc([nH]2)C(=O)N3CC(c4c3ccc5c4cc[nH]5)CCl |