種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c31nc5c(c(c1c(n(c2ccccc2)n3)O)c4cccs4)C(CC(C)(C5)C)=O |
InChI | InChI | 1.03 | InChI=1S/C22H19N3O2S/c1-22(2)11-14-17(15(26)12-22)18(16-9-6-10-28-16)19-20(23-14)24-25(21(19)27)13-7-4-3-5-8-13/h3-10,27H,11-12H2,1-2H3 |
InChIKey | InChI | 1.03 | UAVKPYTVCWRHPL-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC1(C)CC(=O)c2c(C1)nc3nn(c(O)c3c2c4sccc4)c5ccccc5 |
SMILES | CACTVS | 3.385 | CC1(C)CC(=O)c2c(C1)nc3nn(c(O)c3c2c4sccc4)c5ccccc5 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1(Cc2c(c(c3c(n2)nn(c3O)c4ccccc4)c5cccs5)C(=O)C1)C |
SMILES | OpenEye OEToolkits | 2.0.7 | CC1(Cc2c(c(c3c(n2)nn(c3O)c4ccccc4)c5cccs5)C(=O)C1)C |