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PDBeChem : Molecule Descriptors
Molecule : 1KH
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C5H13AsO8/c7-2(1-6(12,13)14)3(8)4(9)5(10)11/h2-5,7-11H,1H2,(H2,12,13,14)/t2-,3+,4-/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
MSQKZAOQSOMILW-FLRLBIABSA-N |
3 |
SMILES
|
CACTVS |
3.370 |
OC(O)[CH](O)[CH](O)[CH](O)C[As](O)(O)=O |
4 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
C(C(C(C(C(O)O)O)O)O)[As](=O)(O)O |
5 |
Canonical SMILES
|
CACTVS |
3.370 |
OC(O)[C@H](O)[C@@H](O)[C@H](O)C[As](O)(O)=O |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
C([C@H]([C@@H]([C@H](C(O)O)O)O)O)[As](=O)(O)O |
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