種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | OC(CCc1cc(ccc1)N(CC)c3nc2ccccc2cc3)=O |
InChI | InChI | 1.03 | InChI=1S/C20H20N2O2/c1-2-22(17-8-5-6-15(14-17)10-13-20(23)24)19-12-11-16-7-3-4-9-18(16)21-19/h3-9,11-12,14H,2,10,13H2,1H3,(H,23,24) |
InChIKey | InChI | 1.03 | CGGUWDMVJGUARS-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCN(c1cccc(CCC(O)=O)c1)c2ccc3ccccc3n2 |
SMILES | CACTVS | 3.385 | CCN(c1cccc(CCC(O)=O)c1)c2ccc3ccccc3n2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | CCN(c1cccc(c1)CCC(=O)O)c2ccc3ccccc3n2 |
SMILES | OpenEye OEToolkits | 2.0.4 | CCN(c1cccc(c1)CCC(=O)O)c2ccc3ccccc3n2 |