種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(Nc1cc(c(OC)cc1)Nc2ncc(Cl)c(n2)c4c3ccccc3nc4)CC |
InChI | InChI | 1.03 | InChI=1S/C22H20ClN5O2/c1-3-20(29)26-13-8-9-19(30-2)18(10-13)27-22-25-12-16(23)21(28-22)15-11-24-17-7-5-4-6-14(15)17/h4-12,24H,3H2,1-2H3,(H,26,29)(H,25,27,28) |
InChIKey | InChI | 1.03 | WBICYBFULYQLHC-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)Nc1ccc(OC)c(Nc2ncc(Cl)c(n2)c3c[nH]c4ccccc34)c1 |
SMILES | CACTVS | 3.385 | CCC(=O)Nc1ccc(OC)c(Nc2ncc(Cl)c(n2)c3c[nH]c4ccccc34)c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCC(=O)Nc1ccc(c(c1)Nc2ncc(c(n2)c3c[nH]c4c3cccc4)Cl)OC |
SMILES | OpenEye OEToolkits | 1.7.6 | CCC(=O)Nc1ccc(c(c1)Nc2ncc(c(n2)c3c[nH]c4c3cccc4)Cl)OC |