種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | ClC1=CC(=NC(=O)N1)N1CC(Cn2cnnc2)C2(CCC2)C1 |
InChI | InChI | 1.06 | InChI=1S/C14H17ClN6O/c15-11-4-12(19-13(22)18-11)21-6-10(5-20-8-16-17-9-20)14(7-21)2-1-3-14/h4,8-10H,1-3,5-7H2,(H,18,19,22)/t10-/m0/s1 |
InChIKey | InChI | 1.06 | OWOXMTWYTINFNT-JTQLQIEISA-N |
SMILES_CANONICAL | CACTVS | 3.385 | ClC1=CC(=NC(=O)N1)N2C[C@H](Cn3cnnc3)C4(CCC4)C2 |
SMILES | CACTVS | 3.385 | ClC1=CC(=NC(=O)N1)N2C[CH](Cn3cnnc3)C4(CCC4)C2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1nncn1C[C@H]2CN(CC23CCC3)C4=NC(=O)NC(=C4)Cl |
SMILES | OpenEye OEToolkits | 2.0.7 | c1nncn1CC2CN(CC23CCC3)C4=NC(=O)NC(=C4)Cl |