種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | n1nccc1c3cc4C(Nc2c(cccc2)Cl)CC(C)N(C(C)=O)c4cc3 |
InChI | InChI | 1.03 | InChI=1S/C21H21ClN4O/c1-13-11-20(24-19-6-4-3-5-17(19)22)16-12-15(18-9-10-23-25-18)7-8-21(16)26(13)14(2)27/h3-10,12-13,20,24H,11H2,1-2H3,(H,23,25)/t13-,20+/m0/s1 |
InChIKey | InChI | 1.03 | XRGFSBWBLFRFEN-RNODOKPDSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1C[C@@H](Nc2ccccc2Cl)c3cc(ccc3N1C(C)=O)c4cc[nH]n4 |
SMILES | CACTVS | 3.385 | C[CH]1C[CH](Nc2ccccc2Cl)c3cc(ccc3N1C(C)=O)c4cc[nH]n4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@H]1C[C@H](c2cc(ccc2N1C(=O)C)c3cc[nH]n3)Nc4ccccc4Cl |
SMILES | OpenEye OEToolkits | 2.0.6 | CC1CC(c2cc(ccc2N1C(=O)C)c3cc[nH]n3)Nc4ccccc4Cl |