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PDBeChem : Molecule Descriptors
Molecule : EHV
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C11H11BrO4/c1-6-3-2-4-7(12)10(6)8(13)5-9(14)11(15)16/h2-4,9,14H,5H2,1H3,(H,15,16)/t9-/m0/s1 |
2 |
InChIKey
|
InChI |
1.03 |
IVYZFNJLGIAMIT-VIFPVBQESA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
Cc1cccc(c1C(CC(C(O)=O)O)=O)Br |
4 |
SMILES
|
CACTVS |
3.385 |
Cc1cccc(Br)c1C(=O)C[CH](O)C(O)=O |
5 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
Cc1cccc(c1C(=O)CC(C(=O)O)O)Br |
6 |
Canonical SMILES
|
CACTVS |
3.385 |
Cc1cccc(Br)c1C(=O)C[C@H](O)C(O)=O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
Cc1cccc(c1C(=O)C[C@@H](C(=O)O)O)Br |
|