種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.06 | InChI=1S/C22H23N5O/c1-5-20(28)24-16-7-9-17(10-8-16)27-15(4)22(14(3)26-27)21-13(2)6-11-19-18(21)12-23-25-19/h6-12H,5H2,1-4H3,(H,23,25)(H,24,28) |
InChIKey | InChI | 1.06 | QQALNIZCKVOIBC-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)Nc1ccc(cc1)n2nc(C)c(c2C)c3c(C)ccc4n[nH]cc34 |
SMILES | CACTVS | 3.385 | CCC(=O)Nc1ccc(cc1)n2nc(C)c(c2C)c3c(C)ccc4n[nH]cc34 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(=O)Nc1ccc(cc1)n2c(c(c(n2)C)c3c(ccc4c3c[nH]n4)C)C |
SMILES | OpenEye OEToolkits | 2.0.7 | CCC(=O)Nc1ccc(cc1)n2c(c(c(n2)C)c3c(ccc4c3c[nH]n4)C)C |