種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | n4n3ncc(c1nc(ncc1)Nc2ccc(OCC(O)CN(C)C)cc2)c3ccc4N5CCOCC5 |
SMILES_CANONICAL | CACTVS | 3.341 | CN(C)C[C@H](O)COc1ccc(Nc2nccc(n2)c3cnn4nc(ccc34)N5CCOCC5)cc1 |
SMILES | CACTVS | 3.341 | CN(C)C[CH](O)COc1ccc(Nc2nccc(n2)c3cnn4nc(ccc34)N5CCOCC5)cc1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CN(C)C[C@@H](COc1ccc(cc1)Nc2nccc(n2)c3cnn4c3ccc(n4)N5CCOCC5)O |
SMILES | OpenEye OEToolkits | 1.5.0 | CN(C)CC(COc1ccc(cc1)Nc2nccc(n2)c3cnn4c3ccc(n4)N5CCOCC5)O |
InChI | InChI | 1.03 | InChI=1S/C25H30N8O3/c1-31(2)16-19(34)17-36-20-5-3-18(4-6-20)28-25-26-10-9-22(29-25)21-15-27-33-23(21)7-8-24(30-33)32-11-13-35-14-12-32/h3-10,15,19,34H,11-14,16-17H2,1-2H3,(H,26,28,29)/t19-/m0/s1 |
InChIKey | InChI | 1.03 | GBRORGYPYNNDGL-IBGZPJMESA-N |