種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | N(c1ccccc1)C23C(=C(/C(=C/CCC)CCC)CC3CCC2)c4ccccc4 |
SMILES_CANONICAL | CACTVS | 3.370 | CCC\C=C(/CCC)C1=C(c2ccccc2)[C@@]3(CCC[C@@H]3C1)Nc4ccccc4 |
SMILES | CACTVS | 3.370 | CCCC=C(CCC)C1=C(c2ccccc2)[C]3(CCC[CH]3C1)Nc4ccccc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CCC/C=C(\CCC)/C1=C([C@@]2(CCC[C@@H]2C1)Nc3ccccc3)c4ccccc4 |
SMILES | OpenEye OEToolkits | 1.7.0 | CCCC=C(CCC)C1=C(C2(CCCC2C1)Nc3ccccc3)c4ccccc4 |
InChI | InChI | 1.03 | InChI=1S/C28H35N/c1-3-5-14-22(13-4-2)26-21-24-17-12-20-28(24,29-25-18-10-7-11-19-25)27(26)23-15-8-6-9-16-23/h6-11,14-16,18-19,24,29H,3-5,12-13,17,20-21H2,1-2H3/b22-14+/t24-,28+/m1/s1 |
InChIKey | InChI | 1.03 | WRZLRWJDJPFDGG-KTNSFKJWSA-N |