種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Clc1cccc(c1Cl)NC(=O)/N=C3/N(NC(c2sccc2)=C3)c4cc(ccc4)CC(=O)N |
SMILES_CANONICAL | CACTVS | 3.370 | NC(=O)Cc1cccc(c1)N2NC(=CC2=NC(=O)Nc3cccc(Cl)c3Cl)c4sccc4 |
SMILES | CACTVS | 3.370 | NC(=O)Cc1cccc(c1)N2NC(=CC2=NC(=O)Nc3cccc(Cl)c3Cl)c4sccc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1cc(cc(c1)N2/C(=N/C(=O)Nc3cccc(c3Cl)Cl)/C=C(N2)c4cccs4)CC(=O)N |
SMILES | OpenEye OEToolkits | 1.7.0 | c1cc(cc(c1)N2C(=NC(=O)Nc3cccc(c3Cl)Cl)C=C(N2)c4cccs4)CC(=O)N |
InChI | InChI | 1.03 | InChI=1S/C22H17Cl2N5O2S/c23-15-6-2-7-16(21(15)24)26-22(31)27-20-12-17(18-8-3-9-32-18)28-29(20)14-5-1-4-13(10-14)11-19(25)30/h1-10,12,28H,11H2,(H2,25,30)(H,26,31)/b27-20+ |
InChIKey | InChI | 1.03 | YEVPKQHEAVIPSH-NHFJDJAPSA-N |