種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Fc1ccccc1NCC1=CC(=O)n2nc(nc2N1)NCc1ccccc1Cl |
InChI | InChI | 1.06 | InChI=1S/C19H16ClFN6O/c20-14-6-2-1-5-12(14)10-23-18-25-19-24-13(9-17(28)27(19)26-18)11-22-16-8-4-3-7-15(16)21/h1-9,22H,10-11H2,(H2,23,24,25,26) |
InChIKey | InChI | 1.06 | WBXJTDUOPQEFCN-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Fc1ccccc1NCC2=CC(=O)n3nc(NCc4ccccc4Cl)nc3N2 |
SMILES | CACTVS | 3.385 | Fc1ccccc1NCC2=CC(=O)n3nc(NCc4ccccc4Cl)nc3N2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)CNc2nc3n(n2)C(=O)C=C(N3)CNc4ccccc4F)Cl |
SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)CNc2nc3n(n2)C(=O)C=C(N3)CNc4ccccc4F)Cl |