Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c2c3c(c1cccc(C(C)C)c1)c(c(C(C)C)nc3ccc2Cl)C(=O)O |
InChI | InChI | 1.03 | InChI=1S/C22H22ClNO2/c1-12(2)14-6-5-7-15(10-14)19-17-11-16(23)8-9-18(17)24-21(13(3)4)20(19)22(25)26/h5-13H,1-4H3,(H,25,26) |
InChIKey | InChI | 1.03 | XQQNZRIFDBMKDY-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)c1cccc(c1)c2c3cc(Cl)ccc3nc(C(C)C)c2C(O)=O |
SMILES | CACTVS | 3.385 | CC(C)c1cccc(c1)c2c3cc(Cl)ccc3nc(C(C)C)c2C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | CC(C)c1cccc(c1)c2c3cc(ccc3nc(c2C(=O)O)C(C)C)Cl |
SMILES | OpenEye OEToolkits | 2.0.4 | CC(C)c1cccc(c1)c2c3cc(ccc3nc(c2C(=O)O)C(C)C)Cl |