種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | CC(C)(C)c1nn(c(c1)NC(CSc3nnnn3c2ccc(cc2)O)=O)c4ccccc4 |
InChI | InChI | 1.03 | InChI=1S/C22H23N7O2S/c1-22(2,3)18-13-19(28(25-18)15-7-5-4-6-8-15)23-20(31)14-32-21-24-26-27-29(21)16-9-11-17(30)12-10-16/h4-13,30H,14H2,1-3H3,(H,23,31) |
InChIKey | InChI | 1.03 | MLPOPBODRFYIRV-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)c1cc(NC(=O)CSc2nnnn2c3ccc(O)cc3)n(n1)c4ccccc4 |
SMILES | CACTVS | 3.385 | CC(C)(C)c1cc(NC(=O)CSc2nnnn2c3ccc(O)cc3)n(n1)c4ccccc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C)c1cc(n(n1)c2ccccc2)NC(=O)CSc3nnnn3c4ccc(cc4)O |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)c1cc(n(n1)c2ccccc2)NC(=O)CSc3nnnn3c4ccc(cc4)O |