Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(O)C(OC(C)(C)C)c1c(c2ccccc2nc1C)c3ccc(Cl)cc3 |
InChI | InChI | 1.03 | InChI=1S/C22H22ClNO3/c1-13-18(20(21(25)26)27-22(2,3)4)19(14-9-11-15(23)12-10-14)16-7-5-6-8-17(16)24-13/h5-12,20H,1-4H3,(H,25,26)/t20-/m0/s1 |
InChIKey | InChI | 1.03 | BCLKGXWEVQRUHG-FQEVSTJZSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1nc2ccccc2c(c3ccc(Cl)cc3)c1[C@H](OC(C)(C)C)C(O)=O |
SMILES | CACTVS | 3.385 | Cc1nc2ccccc2c(c3ccc(Cl)cc3)c1[CH](OC(C)(C)C)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1c(c(c2ccccc2n1)c3ccc(cc3)Cl)[C@@H](C(=O)O)OC(C)(C)C |
SMILES | OpenEye OEToolkits | 1.7.6 | Cc1c(c(c2ccccc2n1)c3ccc(cc3)Cl)C(C(=O)O)OC(C)(C)C |