|
PDBeChem : Molecule Descriptors
Molecule : 9WZ
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C14H20O8/c15-4-3-8-1-2-10(9(18)5-8)21-14(7-17)13(20)12(19)11(6-16)22-14/h1-2,5,11-13,15-20H,3-4,6-7H2/t11-,12-,13+,14-/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
CNXXGYXVIZNKJW-YIYPIFLZSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
OCCc1ccc(O[C]2(CO)O[CH](CO)[CH](O)[CH]2O)c(O)c1 |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1cc(c(cc1CCO)O)OC2(C(C(C(O2)CO)O)O)CO |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
OCCc1ccc(O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)c(O)c1 |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1cc(c(cc1CCO)O)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO |
|