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(=O)N5 |
SMILES_CANONICAL | CACTVS | 3.341 | NCCCn1cc(c2ccccc12)C3=C(C(=O)NC3=O)c4c[nH]c5ccccc45 |
SMILES | CACTVS | 3.341 | NCCCn1cc(c2ccccc12)C3=C(C(=O)NC3=O)c4c[nH]c5ccccc45 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)c(c[nH]2)C3=C(C(=O)NC3=O)c4cn(c5c4cccc5)CCCN |
SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)c(c[nH]2)C3=C(C(=O)NC3=O)c4cn(c5c4cccc5)CCCN |
InChI | InChI | 1.03 | InChI=1S/C23H20N4O2/c24-10-5-11-27-13-17(15-7-2-4-9-19(15)27)21-20(22(28)26-23(21)29)16-12-25-18-8-3-1-6-14(16)18/h1-4,6-9,12-13,25H,5,10-11,24H2,(H,26,28,29) |
InChIKey | InChI | 1.03 | APYXQTXFRIDSGE-UHFFFAOYSA-N |