種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | s1cccc1C(=[N@H])Nc2ccc(cc2)CCNCc3cc(ccc3)NC(=[N@H])c4sccc4 |
InChI | InChI | 1.03 | InChI=1S/C25H25N5S2/c26-24(22-6-2-14-31-22)29-20-10-8-18(9-11-20)12-13-28-17-19-4-1-5-21(16-19)30-25(27)23-7-3-15-32-23/h1-11,14-16,28H,12-13,17H2,(H2,26,29)(H2,27,30) |
InChIKey | InChI | 1.03 | RWYJTZOFPFOVAE-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | N=C(Nc1ccc(CCNCc2cccc(NC(=N)c3sccc3)c2)cc1)c4sccc4 |
SMILES | CACTVS | 3.370 | N=C(Nc1ccc(CCNCc2cccc(NC(=N)c3sccc3)c2)cc1)c4sccc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | [H]/N=C(/c1cccs1)\Nc2ccc(cc2)CCNCc3cccc(c3)N/C(=N/[H])/c4cccs4 |
SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(cc(c1)NC(=N)c2cccs2)CNCCc3ccc(cc3)NC(=N)c4cccs4 |