種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C22H25N3O4/c1-14-23-18(11-15-12-19(28-5)21(26)20(13-15)29-6)22(27)24(14)16-7-9-17(10-8-16)25(2,3)4/h7-13H,1-6H3/p+1 |
InChIKey | InChI | 1.03 | SMSBZPALSUJZFM-UHFFFAOYSA-O |
SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(cc(OC)c1O)/C=C/2N=C(C)N(C/2=O)c3ccc(cc3)[N+](C)(C)C |
SMILES | CACTVS | 3.385 | COc1cc(cc(OC)c1O)C=C2N=C(C)N(C2=O)c3ccc(cc3)[N+](C)(C)C |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1=N/C(=C\c2cc(c(c(c2)OC)O)OC)/C(=O)N1c3ccc(cc3)[N+](C)(C)C |
SMILES | OpenEye OEToolkits | 2.0.7 | CC1=NC(=Cc2cc(c(c(c2)OC)O)OC)C(=O)N1c3ccc(cc3)[N+](C)(C)C |