種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | N(/c4ccc(OCC3NCC(Oc2cccc(NC(=[N@H])c1sccc1)c2)C3)cc4)=C(\N)c5sccc5 |
InChI | InChI | 1.03 | InChI=1S/C27H27N5O2S2/c28-26(24-6-2-12-35-24)31-18-8-10-21(11-9-18)33-17-20-15-23(16-30-20)34-22-5-1-4-19(14-22)32-27(29)25-7-3-13-36-25/h1-14,20,23,30H,15-17H2,(H2,28,31)(H2,29,32)/t20-,23+/m0/s1 |
InChIKey | InChI | 1.03 | MVLJJSCAHWVTFO-NZQKXSOJSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | NC(=Nc1ccc(OC[C@@H]2C[C@H](CN2)Oc3cccc(NC(=N)c4sccc4)c3)cc1)c5sccc5 |
SMILES | CACTVS | 3.385 | NC(=Nc1ccc(OC[CH]2C[CH](CN2)Oc3cccc(NC(=N)c4sccc4)c3)cc1)c5sccc5 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | [H]/N=C(/c1cccs1)\Nc2cccc(c2)O[C@@H]3C[C@H](NC3)COc4ccc(cc4)N=C(c5cccs5)N |
SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(cc(c1)OC2CC(NC2)COc3ccc(cc3)N=C(c4cccs4)N)NC(=N)c5cccs5 |