種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | Clc4ccc3c(n(c2C(=O)NC1(CCNCC1)C(C#N)c23)C)c4 |
SMILES_CANONICAL | CACTVS | 3.341 | Cn1c2cc(Cl)ccc2c3[C@@H](C#N)C4(CCNCC4)NC(=O)c13 |
SMILES | CACTVS | 3.341 | Cn1c2cc(Cl)ccc2c3[CH](C#N)C4(CCNCC4)NC(=O)c13 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cn1c2cc(ccc2c3c1C(=O)NC4([C@@H]3C#N)CCNCC4)Cl |
SMILES | OpenEye OEToolkits | 1.5.0 | Cn1c2cc(ccc2c3c1C(=O)NC4(C3C#N)CCNCC4)Cl |
InChI | InChI | 1.03 | InChI=1S/C17H17ClN4O/c1-22-13-8-10(18)2-3-11(13)14-12(9-19)17(4-6-20-7-5-17)21-16(23)15(14)22/h2-3,8,12,20H,4-7H2,1H3,(H,21,23)/t12-/m1/s1 |
InChIKey | InChI | 1.03 | LPFQFJAOMCGYCP-GFCCVEGCSA-N |