種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C1c2cc3nc(nc3cc2N=C(N)N1)NCc4sccc4 |
SMILES_CANONICAL | CACTVS | 3.341 | NC1=Nc2cc3nc(NCc4sccc4)[nH]c3cc2C(=O)N1 |
SMILES | CACTVS | 3.341 | NC1=Nc2cc3nc(NCc4sccc4)[nH]c3cc2C(=O)N1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(sc1)CNc2[nH]c3cc4c(cc3n2)N=C(NC4=O)N |
SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(sc1)CNc2[nH]c3cc4c(cc3n2)N=C(NC4=O)N |
InChI | InChI | 1.03 | InChI=1S/C14H12N6OS/c15-13-17-9-5-11-10(4-8(9)12(21)20-13)18-14(19-11)16-6-7-2-1-3-22-7/h1-5H,6H2,(H2,16,18,19)(H3,15,17,20,21) |
InChIKey | InChI | 1.03 | IQKMJWDYMFWZRF-UHFFFAOYSA-N |