種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C(c1ccccc1)(C)NC(n2c(nc(N)n2)Nc3ccc(cc3)Cl)=O |
InChI | InChI | 1.03 | InChI=1S/C17H17ClN6O/c1-11(12-5-3-2-4-6-12)20-17(25)24-16(22-15(19)23-24)21-14-9-7-13(18)8-10-14/h2-11H,1H3,(H,20,25)(H3,19,21,22,23)/t11-/m0/s1 |
InChIKey | InChI | 1.03 | ZLOKMYYNNUNJBU-NSHDSACASA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](NC(=O)n1nc(N)nc1Nc2ccc(Cl)cc2)c3ccccc3 |
SMILES | CACTVS | 3.385 | C[CH](NC(=O)n1nc(N)nc1Nc2ccc(Cl)cc2)c3ccccc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@@H](c1ccccc1)NC(=O)n2c(nc(n2)N)Nc3ccc(cc3)Cl |
SMILES | OpenEye OEToolkits | 1.9.2 | CC(c1ccccc1)NC(=O)n2c(nc(n2)N)Nc3ccc(cc3)Cl |