Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | Cc1ccc(c2cc3ncn(Cc4ccncc4)c3c(c2)C(=O)O)c(Cl)c1 |
InChI | InChI | 1.06 | InChI=1S/C21H16ClN3O2/c1-13-2-3-16(18(22)8-13)15-9-17(21(26)27)20-19(10-15)24-12-25(20)11-14-4-6-23-7-5-14/h2-10,12H,11H2,1H3,(H,26,27) |
InChIKey | InChI | 1.06 | BLIMBRVIWSATHU-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccc(c(Cl)c1)c2cc3ncn(Cc4ccncc4)c3c(c2)C(O)=O |
SMILES | CACTVS | 3.385 | Cc1ccc(c(Cl)c1)c2cc3ncn(Cc4ccncc4)c3c(c2)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccc(c(c1)Cl)c2cc(c3c(c2)ncn3Cc4ccncc4)C(=O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccc(c(c1)Cl)c2cc(c3c(c2)ncn3Cc4ccncc4)C(=O)O |