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PDBeChem : Molecule Descriptors
Molecule : A1H10
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.06 |
InChI=1S/C6H10O10S/c7-1-2(8)4(16-17(12,13)14)6(11)15-3(1)5(9)10/h1-4,6-8,11H,(H,9,10)(H,12,13,14)/t1-,2-,3-,4+,6+/m0/s1 |
2 |
InChIKey
|
InChI |
1.06 |
COJBCAMFZDFGFK-AZLKCVHYSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
O[CH]1O[CH]([CH](O)[CH](O)[CH]1O[S](O)(=O)=O)C(O)=O |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
C1(C(C(OC(C1OS(=O)(=O)O)O)C(=O)O)O)O |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[S](O)(=O)=O)C(O)=O |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
[C@@H]1([C@@H]([C@H](O[C@H]([C@@H]1OS(=O)(=O)O)O)C(=O)O)O)O |
|