種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Clc1ccc(cc1)C(NC2=Nc3c(C(=O)N2)cnn3C4CCCC4)C |
InChI | InChI | 1.03 | InChI=1S/C18H20ClN5O/c1-11(12-6-8-13(19)9-7-12)21-18-22-16-15(17(25)23-18)10-20-24(16)14-4-2-3-5-14/h6-11,14H,2-5H2,1H3,(H2,21,22,23,25)/t11-/m0/s1 |
InChIKey | InChI | 1.03 | FIUCLBJMUGCQTF-NSHDSACASA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](NC1=Nc2n(ncc2C(=O)N1)C3CCCC3)c4ccc(Cl)cc4 |
SMILES | CACTVS | 3.385 | C[CH](NC1=Nc2n(ncc2C(=O)N1)C3CCCC3)c4ccc(Cl)cc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@@H](c1ccc(cc1)Cl)NC2=Nc3c(cnn3C4CCCC4)C(=O)N2 |
SMILES | OpenEye OEToolkits | 1.9.2 | CC(c1ccc(cc1)Cl)NC2=Nc3c(cnn3C4CCCC4)C(=O)N2 |