種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | OC(=O)Cn1cc(CNC(=O)CSCc2ccc(cc2)C(C)(C)C)nn1 |
InChI | InChI | 1.06 | InChI=1S/C18H24N4O3S/c1-18(2,3)14-6-4-13(5-7-14)11-26-12-16(23)19-8-15-9-22(21-20-15)10-17(24)25/h4-7,9H,8,10-12H2,1-3H3,(H,19,23)(H,24,25) |
InChIKey | InChI | 1.06 | HCTZVVOCYIXIAH-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)c1ccc(CSCC(=O)NCc2cn(CC(O)=O)nn2)cc1 |
SMILES | CACTVS | 3.385 | CC(C)(C)c1ccc(CSCC(=O)NCc2cn(CC(O)=O)nn2)cc1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C)c1ccc(cc1)CSCC(=O)NCc2cn(nn2)CC(=O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)c1ccc(cc1)CSCC(=O)NCc2cn(nn2)CC(=O)O |