| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | s1cccc1C(=[N@H])Nc2cccc(c2)COCC5NCC(OCc3cc(ccc3)NC(=[N@H])c4sccc4)C5 |
| InChI | InChI | 1.03 | InChI=1S/C29H31N5O2S2/c30-28(26-9-3-11-37-26)33-22-7-1-5-20(13-22)17-35-19-24-15-25(16-32-24)36-18-21-6-2-8-23(14-21)34-29(31)27-10-4-12-38-27/h1-14,24-25,32H,15-19H2,(H2,30,33)(H2,31,34)/t24-,25-/m0/s1 |
| InChIKey | InChI | 1.03 | GPVRORSBZUBDJB-DQEYMECFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N=C(Nc1cccc(COC[C@@H]2C[C@@H](CN2)OCc3cccc(NC(=N)c4sccc4)c3)c1)c5sccc5 |
| SMILES | CACTVS | 3.385 | N=C(Nc1cccc(COC[CH]2C[CH](CN2)OCc3cccc(NC(=N)c4sccc4)c3)c1)c5sccc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | [H]/N=C(/c1cccs1)\Nc2cccc(c2)COC[C@@H]3C[C@@H](CN3)OCc4cccc(c4)N/C(=N\[H])/c5cccs5 |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(cc(c1)NC(=N)c2cccs2)COCC3CC(CN3)OCc4cccc(c4)NC(=N)c5cccs5 |
