種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Clc1cccc(OCC2=CC(=O)n3nc(nc3N2)c2ccccc2)c1C |
InChI | InChI | 1.06 | InChI=1S/C19H15ClN4O2/c1-12-15(20)8-5-9-16(12)26-11-14-10-17(25)24-19(21-14)22-18(23-24)13-6-3-2-4-7-13/h2-10H,11H2,1H3,(H,21,22,23) |
InChIKey | InChI | 1.06 | DHVPJCVPOZYDTH-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1c(Cl)cccc1OCC2=CC(=O)n3nc(nc3N2)c4ccccc4 |
SMILES | CACTVS | 3.385 | Cc1c(Cl)cccc1OCC2=CC(=O)n3nc(nc3N2)c4ccccc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(cccc1Cl)OCC2=CC(=O)n3c(nc(n3)c4ccccc4)N2 |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(cccc1Cl)OCC2=CC(=O)n3c(nc(n3)c4ccccc4)N2 |