種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C(NCc1ccccc1)C(c2cc(OC)c(OC)cc2)Nc3ccc(C(=[N@H])N)cc3 |
SMILES_CANONICAL | CACTVS | 3.341 | COc1ccc(cc1OC)[C@@H](Nc2ccc(cc2)C(N)=N)C(=O)NCc3ccccc3 |
SMILES | CACTVS | 3.341 | COc1ccc(cc1OC)[CH](Nc2ccc(cc2)C(N)=N)C(=O)NCc3ccccc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | COc1ccc(cc1OC)[C@H](C(=O)NCc2ccccc2)Nc3ccc(cc3)C(=N)N |
SMILES | OpenEye OEToolkits | 1.5.0 | COc1ccc(cc1OC)C(C(=O)NCc2ccccc2)Nc3ccc(cc3)C(=N)N |
InChI | InChI | 1.03 | InChI=1S/C24H26N4O3/c1-30-20-13-10-18(14-21(20)31-2)22(24(29)27-15-16-6-4-3-5-7-16)28-19-11-8-17(9-12-19)23(25)26/h3-14,22,28H,15H2,1-2H3,(H3,25,26)(H,27,29)/t22-/m1/s1 |
InChIKey | InChI | 1.03 | BMQMRSICTKGCCO-JOCHJYFZSA-N |