種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C(Nc1cc(nn1)C(C)(C)C)Nc2cc(c(Cl)cc2)COc3cccnc3 |
SMILES_CANONICAL | CACTVS | 3.341 | CC(C)(C)c1cc([nH]n1)NC(=O)Nc2ccc(Cl)c(COc3cccnc3)c2 |
SMILES | CACTVS | 3.341 | CC(C)(C)c1cc([nH]n1)NC(=O)Nc2ccc(Cl)c(COc3cccnc3)c2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)(C)c1cc([nH]n1)NC(=O)Nc2ccc(c(c2)COc3cccnc3)Cl |
SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)(C)c1cc([nH]n1)NC(=O)Nc2ccc(c(c2)COc3cccnc3)Cl |
InChI | InChI | 1.03 | InChI=1S/C20H22ClN5O2/c1-20(2,3)17-10-18(26-25-17)24-19(27)23-14-6-7-16(21)13(9-14)12-28-15-5-4-8-22-11-15/h4-11H,12H2,1-3H3,(H3,23,24,25,26,27) |
InChIKey | InChI | 1.03 | NTMADESEDXKNFZ-UHFFFAOYSA-N |