種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C(Nc3cc2nc1cc(ccc1cc2cc3)NC(=O)CCN4CCCCCC4)CCN5CCCCCC5 |
SMILES_CANONICAL | CACTVS | 3.341 | O=C(CCN1CCCCCC1)Nc2ccc3cc4ccc(NC(=O)CCN5CCCCCC5)cc4nc3c2 |
SMILES | CACTVS | 3.341 | O=C(CCN1CCCCCC1)Nc2ccc3cc4ccc(NC(=O)CCN5CCCCCC5)cc4nc3c2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(cc2c1cc3ccc(cc3n2)NC(=O)CCN4CCCCCC4)NC(=O)CCN5CCCCCC5 |
SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(cc2c1cc3ccc(cc3n2)NC(=O)CCN4CCCCCC4)NC(=O)CCN5CCCCCC5 |
InChI | InChI | 1.03 | InChI=1S/C31H41N5O2/c37-30(13-19-35-15-5-1-2-6-16-35)32-26-11-9-24-21-25-10-12-27(23-29(25)34-28(24)22-26)33-31(38)14-20-36-17-7-3-4-8-18-36/h9-12,21-23H,1-8,13-20H2,(H,32,37)(H,33,38) |
InChIKey | InChI | 1.03 | MSWYQCALXGGGBX-UHFFFAOYSA-N |