11510624
  -OEChem-04242407352D

 74 73  0     1  0  0  0  0  0999 V2000
   21.0526   -1.2500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   22.7846   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9186    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1210    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7287    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1899   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8530    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0560    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9220   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7190   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   21.5895   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   23.3215    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 27  1  0  0  0  0
  2 74  1  0  0  0  0
  3 27  2  0  0  0  0
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  4  6  1  0  0  0  0
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  8 37  1  0  0  0  0
  9 11  1  0  0  0  0
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  9 39  1  0  0  0  0
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 19 59  1  0  0  0  0
 20 22  1  0  0  0  0
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 21 23  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 22 24  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 23 25  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 24 26  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 25 27  1  0  0  0  0
 25 70  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11510624

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
307

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
22

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgBACAAByACAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAACAgABIAAAAAQAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-bromotetracosanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-bromotetracosanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-bromotetracosanoic acid

> <PUBCHEM_IUPAC_NAME>
2-bromotetracosanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-bromanyltetracosanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-bromolignoceric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H47BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(25)24(26)27/h23H,2-22H2,1H3,(H,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
OVIGYEPMNNLMSC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
12.2

> <PUBCHEM_EXACT_MASS>
446.27594

> <PUBCHEM_MOLECULAR_FORMULA>
C24H47BrO2

> <PUBCHEM_MOLECULAR_WEIGHT>
447.5

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
446.27594

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
25  1  3

$$$$