種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C27H34N2O4/c1-27(2)25(28-29(26(27)30)21-12-7-5-6-8-13-21)19-15-16-23(32-4)24(17-19)33-18-20-11-9-10-14-22(20)31-3/h9-11,14-17,21H,5-8,12-13,18H2,1-4H3 |
InChIKey | InChI | 1.03 | KQFIOHKLWWEPIB-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1ccccc1COc2cc(ccc2OC)C3=NN(C4CCCCCC4)C(=O)C3(C)C |
SMILES | CACTVS | 3.385 | COc1ccccc1COc2cc(ccc2OC)C3=NN(C4CCCCCC4)C(=O)C3(C)C |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC1(C(=NN(C1=O)C2CCCCCC2)c3ccc(c(c3)OCc4ccccc4OC)OC)C |
SMILES | OpenEye OEToolkits | 2.0.6 | CC1(C(=NN(C1=O)C2CCCCCC2)c3ccc(c(c3)OCc4ccccc4OC)OC)C |