種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C(NCc1ccccc1)c2c(c3c(nc2)n(nc3)CC)NC4CCOCC4 |
SMILES_CANONICAL | CACTVS | 3.341 | CCn1ncc2c(NC3CCOCC3)c(cnc12)C(=O)NCc4ccccc4 |
SMILES | CACTVS | 3.341 | CCn1ncc2c(NC3CCOCC3)c(cnc12)C(=O)NCc4ccccc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCn1c2c(cn1)c(c(cn2)C(=O)NCc3ccccc3)NC4CCOCC4 |
SMILES | OpenEye OEToolkits | 1.5.0 | CCn1c2c(cn1)c(c(cn2)C(=O)NCc3ccccc3)NC4CCOCC4 |
InChI | InChI | 1.03 | InChI=1S/C21H25N5O2/c1-2-26-20-17(14-24-26)19(25-16-8-10-28-11-9-16)18(13-22-20)21(27)23-12-15-6-4-3-5-7-15/h3-7,13-14,16H,2,8-12H2,1H3,(H,22,25)(H,23,27) |
InChIKey | InChI | 1.03 | QZGJNFBMYYEFGM-UHFFFAOYSA-N |