種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | CC(c1cccc(\C(=C)C)c1)(C)NC(=O)Nc2cc(OC(=O)O)c(cc2)Cl |
InChI | InChI | 1.03 | InChI=1S/C20H21ClN2O4/c1-12(2)13-6-5-7-14(10-13)20(3,4)23-18(24)22-15-8-9-16(21)17(11-15)27-19(25)26/h5-11H,1H2,2-4H3,(H,25,26)(H2,22,23,24) |
InChIKey | InChI | 1.03 | DQRVHKKBVNLGIY-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Cl)c(OC(O)=O)c2 |
SMILES | CACTVS | 3.385 | CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Cl)c(OC(O)=O)c2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(c(c2)OC(=O)O)Cl |
SMILES | OpenEye OEToolkits | 2.0.6 | CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(c(c2)OC(=O)O)Cl |