種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C22H24N4O5/c1-26(2,3)16-8-6-15(7-9-16)25-20(13-23-29)24-17(22(25)28)10-14-11-18(30-4)21(27)19(12-14)31-5/h6-13H,1-5H3,(H-,23,24,27,28,29)/p+1 |
InChIKey | InChI | 1.03 | GYWNIEJGWAVLAZ-UHFFFAOYSA-O |
SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(cc(OC)c1O)\C=C\2N=C(\C=N/O)N(C\2=O)c3ccc(cc3)[N+](C)(C)C |
SMILES | CACTVS | 3.385 | COc1cc(cc(OC)c1O)C=C2N=C(C=NO)N(C2=O)c3ccc(cc3)[N+](C)(C)C |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[N+](C)(C)c1ccc(cc1)N2C(=N/C(=C\c3cc(c(c(c3)OC)O)OC)/C2=O)/C=N\O |
SMILES | OpenEye OEToolkits | 2.0.7 | C[N+](C)(C)c1ccc(cc1)N2C(=NC(=Cc3cc(c(c(c3)OC)O)OC)C2=O)C=NO |