種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c4cc(c(c3noc(c3C(c1cn(c2c1cccc2[C@H]=CC(O)=O)C)=O)C(C)C)c(c4)Cl)Cl |
InChI | InChI | 1.03 | InChI=1S/C25H20Cl2N2O4/c1-13(2)25-21(22(28-33-25)20-17(26)8-5-9-18(20)27)24(32)16-12-29(3)23-14(10-11-19(30)31)6-4-7-15(16)23/h4-13H,1-3H3,(H,30,31)/b11-10+ |
InChIKey | InChI | 1.03 | UIMYWZDHAJEOJS-ZHACJKMWSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)c1onc(c2c(Cl)cccc2Cl)c1C(=O)c3cn(C)c4c(cccc34)/C=C/C(O)=O |
SMILES | CACTVS | 3.385 | CC(C)c1onc(c2c(Cl)cccc2Cl)c1C(=O)c3cn(C)c4c(cccc34)C=CC(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)C(=O)c3cn(c4c3cccc4/C=C/C(=O)O)C |
SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)C(=O)c3cn(c4c3cccc4C=CC(=O)O)C |