種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=P(O)(O)OCC[N+](C)(C)CC(=O)c1ccc(cc1)c2ccc(cc2)C3(O)OCC[N+](C)(C)C3 |
SMILES_CANONICAL | CACTVS | 3.341 | C[N+](C)(CCO[P](O)(O)=O)CC(=O)c1ccc(cc1)c2ccc(cc2)[C@@]3(O)C[N+](C)(C)CCO3 |
SMILES | CACTVS | 3.341 | C[N+](C)(CCO[P](O)(O)=O)CC(=O)c1ccc(cc1)c2ccc(cc2)[C]3(O)C[N+](C)(C)CCO3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[N+]1(CCO[C@](C1)(c2ccc(cc2)c3ccc(cc3)C(=O)C[N+](C)(C)CCOP(=O)(O)O)O)C |
SMILES | OpenEye OEToolkits | 1.5.0 | C[N+]1(CCOC(C1)(c2ccc(cc2)c3ccc(cc3)C(=O)C[N+](C)(C)CCOP(=O)(O)O)O)C |
InChI | InChI | 1.03 | InChI=1S/C24H33N2O7P/c1-25(2,14-16-33-34(29,30)31)17-23(27)21-7-5-19(6-8-21)20-9-11-22(12-10-20)24(28)18-26(3,4)13-15-32-24/h5-12,28H,13-18H2,1-4H3/p+2/t24-/m1/s1 |
InChIKey | InChI | 1.03 | MERLSFHNUMSODQ-XMMPIXPASA-P |