種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C(N)CN(C)Cc2cncc2c1cccc(c1)NC([C@H]=C)=O |
InChI | InChI | 1.03 | InChI=1S/C17H22N4O/c1-3-17(22)20-15-6-4-5-13(9-15)16-11-19-10-14(16)12-21(2)8-7-18/h3-6,9-11,19H,1,7-8,12,18H2,2H3,(H,20,22) |
InChIKey | InChI | 1.03 | HVDMIAFOVVMNJF-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CN(CCN)Cc1c[nH]cc1c2cccc(NC(=O)C=C)c2 |
SMILES | CACTVS | 3.385 | CN(CCN)Cc1c[nH]cc1c2cccc(NC(=O)C=C)c2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN(CCN)Cc1c[nH]cc1c2cccc(c2)NC(=O)C=C |
SMILES | OpenEye OEToolkits | 2.0.7 | CN(CCN)Cc1c[nH]cc1c2cccc(c2)NC(=O)C=C |