54213831
  -OEChem-04182421412D

 80 79  0     1  0  0  0  0  0999 V2000
   22.7846   -1.2500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   24.5167   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6506    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1996    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 29  1  0  0  0  0
  2 80  1  0  0  0  0
  3 29  2  0  0  0  0
  4  5  1  0  0  0  0
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 17 19  1  0  0  0  0
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 22 67  1  0  0  0  0
 23 25  1  0  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
 24 26  1  0  0  0  0
 24 70  1  0  0  0  0
 24 71  1  0  0  0  0
 25 27  1  0  0  0  0
 25 72  1  0  0  0  0
 25 73  1  0  0  0  0
 26 28  1  0  0  0  0
 26 74  1  0  0  0  0
 26 75  1  0  0  0  0
 27 29  1  0  0  0  0
 27 76  1  0  0  0  0
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 28 78  1  0  0  0  0
 28 79  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54213831

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
333

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
24

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgBACAAByACAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAACAgABIAAAAAQAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-bromohexacosanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-bromohexacosanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-bromohexacosanoic acid

> <PUBCHEM_IUPAC_NAME>
2-bromohexacosanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-bromanylhexacosanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-bromocerotic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H51BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(27)26(28)29/h25H,2-24H2,1H3,(H,28,29)

> <PUBCHEM_IUPAC_INCHIKEY>
PXTFGEUDXAYROX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
13.2

> <PUBCHEM_EXACT_MASS>
474.30724

> <PUBCHEM_MOLECULAR_FORMULA>
C26H51BrO2

> <PUBCHEM_MOLECULAR_WEIGHT>
475.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)Br

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
474.30724

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
27  1  3

$$$$