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PDBeChem : Molecule Descriptors
Molecule : J1W
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C16H31BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15H,2-14H2,1H3,(H,18,19)/t15-/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
DPRAYRYQQAXQPE-OAHLLOKOSA-N |
3 |
SMILES
|
CACTVS |
3.385 |
CCCCCCCCCCCCCC[CH](Br)C(O)=O |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
CCCCCCCCCCCCCCC(C(=O)O)Br |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
CCCCCCCCCCCCCC[C@@H](Br)C(O)=O |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
CCCCCCCCCCCCCC[C@H](C(=O)O)Br |
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