種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C5C(c2c1ccccc1nc2)=C(c4c3ccccc3n(c4)CCCN(C)C)C(=O)N5 |
SMILES_CANONICAL | CACTVS | 3.341 | CN(C)CCCn1cc(c2ccccc12)C3=C(C(=O)NC3=O)c4c[nH]c5ccccc45 |
SMILES | CACTVS | 3.341 | CN(C)CCCn1cc(c2ccccc12)C3=C(C(=O)NC3=O)c4c[nH]c5ccccc45 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CN(C)CCCn1cc(c2c1cccc2)C3=C(C(=O)NC3=O)c4c[nH]c5c4cccc5 |
SMILES | OpenEye OEToolkits | 1.5.0 | CN(C)CCCn1cc(c2c1cccc2)C3=C(C(=O)NC3=O)c4c[nH]c5c4cccc5 |
InChI | InChI | 1.03 | InChI=1S/C25H24N4O2/c1-28(2)12-7-13-29-15-19(17-9-4-6-11-21(17)29)23-22(24(30)27-25(23)31)18-14-26-20-10-5-3-8-16(18)20/h3-6,8-11,14-15,26H,7,12-13H2,1-2H3,(H,27,30,31) |
InChIKey | InChI | 1.03 | QMGUOJYZJKLOLH-UHFFFAOYSA-N |