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PDBeChem : Molecule Descriptors
Molecule : HSQ
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6+,7+,8+/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
OVRNDRQMDRJTHS-SLBCVNJHSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=C(NC1C(O)C(O)C(OC1O)CO)C |
4 |
SMILES
|
CACTVS |
3.370 |
CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.0 |
CC(=O)NC1C(C(C(OC1O)CO)O)O |
6 |
Canonical SMILES
|
CACTVS |
3.370 |
CC(=O)N[C@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.0 |
CC(=O)N[C@@H]1[C@H]([C@@H]([C@@H](O[C@H]1O)CO)O)O |
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