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PDBeChem : Molecule Descriptors
Molecule : QSH
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12) |
2 |
InChIKey
|
InChI |
1.03 |
PHWAJJWKNLWZGJ-UHFFFAOYSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
OC(=O)c1cc(Br)c(O)c(Br)c1 |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1c(cc(c(c1Br)O)Br)C(=O)O |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
OC(=O)c1cc(Br)c(O)c(Br)c1 |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1c(cc(c(c1Br)O)Br)C(=O)O |
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