種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C1c2cc3nc(nc3cc2N=CN1)NCc4sccc4 |
SMILES_CANONICAL | CACTVS | 3.341 | O=C1NC=Nc2cc3nc(NCc4sccc4)[nH]c3cc12 |
SMILES | CACTVS | 3.341 | O=C1NC=Nc2cc3nc(NCc4sccc4)[nH]c3cc12 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(sc1)CNc2[nH]c3cc4c(cc3n2)N=CNC4=O |
SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(sc1)CNc2[nH]c3cc4c(cc3n2)N=CNC4=O |
InChI | InChI | 1.03 | InChI=1S/C14H11N5OS/c20-13-9-4-11-12(5-10(9)16-7-17-13)19-14(18-11)15-6-8-2-1-3-21-8/h1-5,7H,6H2,(H2,15,18,19)(H,16,17,20) |
InChIKey | InChI | 1.03 | FVWYYSMTACIDCC-UHFFFAOYSA-N |