種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | N#CC4=C(O)c1c(sc(Cl)c1c3ccc(c2ccccc2O)cc3)NC4=O |
InChI | InChI | 1.03 | InChI=1S/C20H11ClN2O3S/c21-18-15(16-17(25)13(9-22)19(26)23-20(16)27-18)11-7-5-10(6-8-11)12-3-1-2-4-14(12)24/h1-8,24H,(H2,23,25,26) |
InChIKey | InChI | 1.03 | JGMADXMPAZATOC-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Oc1ccccc1c2ccc(cc2)c3c(Cl)sc4NC(=O)C(=C(O)c34)C#N |
SMILES | CACTVS | 3.385 | Oc1ccccc1c2ccc(cc2)c3c(Cl)sc4NC(=O)C(=C(O)c34)C#N |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(c(c1)c2ccc(cc2)c3c4c(sc3Cl)NC(=O)C(=C4O)C#N)O |
SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(c(c1)c2ccc(cc2)c3c4c(sc3Cl)NC(=O)C(=C4O)C#N)O |