53405410
  -OEChem-05082400362D

 56 55  0     1  0  0  0  0  0999 V2000
    5.1350    1.5000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    0.8660    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -0.8660    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   18.9914   -0.5000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   18.6254    0.8660    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   17.6254   -0.8660    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.2594    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4617    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6647    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5307   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3278   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1938    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3967    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2628   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0598   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9258    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1288    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9948   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7919   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6579    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8608    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 24  1  0  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 25  1  0  0  0  0
  6 25  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 21  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 22  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 23  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 24  1  0  0  0  0
 22 53  1  0  0  0  0
 23 25  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53405410

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
371

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAHAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgBACAAByACAgAAACAAAAgAIAACQCAAAAAAAAAAAAAEAACAgABIAAAAAQAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,2,3,18,18,18-hexabromooctadecanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2,2,3,18,18,18-hexabromooctadecanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,2,3,18,18,18-hexabromooctadecanoic acid

> <PUBCHEM_IUPAC_NAME>
2,2,3,18,18,18-hexabromooctadecanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,2,3,18,18,18-hexakis(bromanyl)octadecanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2,3,18,18,18-hexabromostearic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H30Br6O2/c19-15(18(23,24)16(25)26)13-11-9-7-5-3-1-2-4-6-8-10-12-14-17(20,21)22/h15H,1-14H2,(H,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
MPRURHOULUSKKD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
11.3

> <PUBCHEM_EXACT_MASS>
757.72846

> <PUBCHEM_MOLECULAR_FORMULA>
C18H30Br6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
757.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(CCCCCCCC(Br)(Br)Br)CCCCCCC(C(C(=O)O)(Br)Br)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CCCCCCCC(Br)(Br)Br)CCCCCCC(C(C(=O)O)(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>
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>
22  1  3

$$$$