種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Clc4ccc3c(Sc1nnc(s1)NC(=O)c2sccc2)ccnc3c4 |
SMILES_CANONICAL | CACTVS | 3.370 | Clc1ccc2c(Sc3sc(NC(=O)c4sccc4)nn3)ccnc2c1 |
SMILES | CACTVS | 3.370 | Clc1ccc2c(Sc3sc(NC(=O)c4sccc4)nn3)ccnc2c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1cc(sc1)C(=O)Nc2nnc(s2)Sc3ccnc4c3ccc(c4)Cl |
SMILES | OpenEye OEToolkits | 1.7.0 | c1cc(sc1)C(=O)Nc2nnc(s2)Sc3ccnc4c3ccc(c4)Cl |
InChI | InChI | 1.03 | InChI=1S/C16H9ClN4OS3/c17-9-3-4-10-11(8-9)18-6-5-12(10)24-16-21-20-15(25-16)19-14(22)13-2-1-7-23-13/h1-8H,(H,19,20,22) |
InChIKey | InChI | 1.03 | KWDHWMGDHBBJIA-UHFFFAOYSA-N |