種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C(Nc2ccc(Nc1cc[n+](cc1)C)cc2)c3ccc(cc3N)Nc5c4c(ccc(c4)N)[n+](cc5)C |
SMILES_CANONICAL | CACTVS | 3.341 | C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5ccc(N)cc45)cc3N)cc2)cc1 |
SMILES | CACTVS | 3.341 | C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5ccc(N)cc45)cc3N)cc2)cc1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[n+]1ccc(cc1)Nc2ccc(cc2)NC(=O)c3ccc(cc3N)Nc4cc[n+](c5c4cc(cc5)N)C |
SMILES | OpenEye OEToolkits | 1.5.0 | C[n+]1ccc(cc1)Nc2ccc(cc2)NC(=O)c3ccc(cc3N)Nc4cc[n+](c5c4cc(cc5)N)C |
InChI | InChI | 1.03 | InChI=1S/C29H27N7O/c1-35-14-11-22(12-15-35)32-20-4-6-21(7-5-20)34-29(37)24-9-8-23(18-26(24)31)33-27-13-16-36(2)28-10-3-19(30)17-25(27)28/h3-18H,30H2,1-2H3,(H3,31,34,37)/p+2 |
InChIKey | InChI | 1.03 | DOZAHXWWOPAJKW-UHFFFAOYSA-P |