54323630
  -OEChem-04262414342D

 56 55  0     0  0  0  0  0  0999 V2000
    4.6350    1.4330    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -0.2990    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    0.9330    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -0.7990    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326    0.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297    0.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957    1.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987    1.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637    1.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666    1.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6647    0.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4617    0.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    0.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    0.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3278    1.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5307    1.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3967    0.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1938    0.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    1.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    1.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0598    1.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2628    1.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    0.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    0.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1288    0.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9258    0.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    1.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    1.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7919    1.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9948    1.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8608    0.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6579    0.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4354    0.5301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6623    1.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8154    1.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  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
  5 56  1  0  0  0  0
  6 24  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 18  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 19  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 20  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 21  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 22  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
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54323630

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
333

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAHAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgBACAABiACAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAACAgABIAAAAAQAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,2,3,3-tetrabromooctadecanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2,2,3,3-tetrabromooctadecanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,2,3,3-tetrabromooctadecanoic acid

> <PUBCHEM_IUPAC_NAME>
2,2,3,3-tetrabromooctadecanoic acid

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2,3,3-tetrabromostearic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H32Br4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19,20)18(21,22)16(23)24/h2-15H2,1H3,(H,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
STJMRLAKXVWPFQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
10.5

> <PUBCHEM_EXACT_MASS>
599.90948

> <PUBCHEM_MOLECULAR_FORMULA>
C18H32Br4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
600.1

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
595.91358

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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

$$$$