53445758
  -OEChem-04242407452D

 56 55  0     0  0  0  0  0  0999 V2000
   14.6244   -1.6830    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   13.6244    0.0490    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   14.4904    0.5490    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   15.4904   -1.1830    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   15.3564    1.0490    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   16.3564   -0.6830    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    0.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    1.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -1.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -1.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -0.3420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -0.3420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588   -0.3420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617   -0.3420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -1.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -1.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278   -1.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248   -1.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.3420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.3420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908   -0.3420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938   -0.3420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -1.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -1.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598   -1.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569   -1.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.3420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.3420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.3420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.3420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.2801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.3539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254    0.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  3 22  1  0  0  0  0
  4 22  1  0  0  0  0
  5 24  1  0  0  0  0
  6 24  1  0  0  0  0
  7 26  1  0  0  0  0
  7 56  1  0  0  0  0
  8 26  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 23  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 26  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53445758

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
399

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAHAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgBACAABiACAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAACAgABIAAAAAQAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,2,3,3,4,4-hexabromooctadecanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2,2,3,3,4,4-hexabromooctadecanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,2,3,3,4,4-hexabromooctadecanoic acid

> <PUBCHEM_IUPAC_NAME>
2,2,3,3,4,4-hexabromooctadecanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,2,3,3,4,4-hexakis(bromanyl)octadecanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2,3,3,4,4-hexabromostearic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H30Br6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(19,20)18(23,24)17(21,22)15(25)26/h2-14H2,1H3,(H,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
RDFHTDPFPHPIHW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
11.5

> <PUBCHEM_EXACT_MASS>
757.72846

> <PUBCHEM_MOLECULAR_FORMULA>
C18H30Br6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
757.9

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
751.73461

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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

$$$$