Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C2c1c(c(NCCOCCO)ccc1NCCOCCO)C(=O)c3c2c(O)ccc3O |
InChI | InChI | 1.03 | InChI=1S/C22H26N2O8/c25-7-11-31-9-5-23-13-1-2-14(24-6-10-32-12-8-26)18-17(13)21(29)19-15(27)3-4-16(28)20(19)22(18)30/h1-4,23-28H,5-12H2 |
InChIKey | InChI | 1.03 | PMHSWCVRSMQFMZ-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OCCOCCNc1ccc(NCCOCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12 |
SMILES | CACTVS | 3.385 | OCCOCCNc1ccc(NCCOCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(c2c(c1NCCOCCO)C(=O)c3c(ccc(c3C2=O)O)O)NCCOCCO |
SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(c2c(c1NCCOCCO)C(=O)c3c(ccc(c3C2=O)O)O)NCCOCCO |