種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C(CSc2nc1N(C(=O)N(C)C(c1n2)=S)C)(N3CCOCC3)=O |
InChI | InChI | 1.03 | InChI=1S/C13H17N5O3S2/c1-16-10-9(11(22)17(2)13(16)20)14-12(15-10)23-7-8(19)18-3-5-21-6-4-18/h3-7H2,1-2H3,(H,14,15) |
InChIKey | InChI | 1.03 | KRPVEFPMIUNCJW-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CN1C(=O)N(C)c2nc([nH]c2C1=S)SCC(=O)N3CCOCC3 |
SMILES | CACTVS | 3.385 | CN1C(=O)N(C)c2nc([nH]c2C1=S)SCC(=O)N3CCOCC3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1c2c([nH]c(n2)SCC(=O)N3CCOCC3)C(=S)N(C1=O)C |
SMILES | OpenEye OEToolkits | 2.0.7 | CN1c2c([nH]c(n2)SCC(=O)N3CCOCC3)C(=S)N(C1=O)C |