種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C(N3CCC(c1onc(n1)c2sccc2)CC3)Cc4sccc4 |
SMILES_CANONICAL | CACTVS | 3.341 | O=C(Cc1sccc1)N2CCC(CC2)c3onc(n3)c4sccc4 |
SMILES | CACTVS | 3.341 | O=C(Cc1sccc1)N2CCC(CC2)c3onc(n3)c4sccc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(sc1)CC(=O)N2CCC(CC2)c3nc(no3)c4cccs4 |
SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(sc1)CC(=O)N2CCC(CC2)c3nc(no3)c4cccs4 |
InChI | InChI | 1.03 | InChI=1S/C17H17N3O2S2/c21-15(11-13-3-1-9-23-13)20-7-5-12(6-8-20)17-18-16(19-22-17)14-4-2-10-24-14/h1-4,9-10,12H,5-8,11H2 |
InChIKey | InChI | 1.03 | SJEVDMFUHCVNPM-UHFFFAOYSA-N |