種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(Cn1nnc2ccccc21)N(Cc1ccn[NH]1)c1ccc(cc1)N(C)C |
InChI | InChI | 1.06 | InChI=1S/C20H21N7O/c1-25(2)16-7-9-17(10-8-16)26(13-15-11-12-21-22-15)20(28)14-27-19-6-4-3-5-18(19)23-24-27/h3-12H,13-14H2,1-2H3,(H,21,22) |
InChIKey | InChI | 1.06 | NAUKDTRKBNSCDS-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CN(C)c1ccc(cc1)N(Cc2[nH]ncc2)C(=O)Cn3nnc4ccccc34 |
SMILES | CACTVS | 3.385 | CN(C)c1ccc(cc1)N(Cc2[nH]ncc2)C(=O)Cn3nnc4ccccc34 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN(C)c1ccc(cc1)N(Cc2ccn[nH]2)C(=O)Cn3c4ccccc4nn3 |
SMILES | OpenEye OEToolkits | 2.0.7 | CN(C)c1ccc(cc1)N(Cc2ccn[nH]2)C(=O)Cn3c4ccccc4nn3 |