5281125
  -OEChem-11021115572D

 54 53  0     0  0  0  0  0  0999 V2000
    2.5369   -4.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1191    0.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7206    0.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4092    0.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8078    0.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5432   -1.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9417   -0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9851    2.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5866    1.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531   -0.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546   -1.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2753    1.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6738    2.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6772   -2.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0757   -2.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8512    3.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4526    3.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871   -2.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885   -2.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1413    3.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5398    3.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -3.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -3.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -4.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -4.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5492    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3092    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -3.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -3.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -4.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -4.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 54  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 16  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 17  2  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 18  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 19  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 20  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281125

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
234

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAQAAEgAAIAAOIyIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-octadec-6-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-6-octadecenoic acid

> <PUBCHEM_IUPAC_NAME>
(Z)-octadec-6-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-octadec-6-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
petroselinic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12-

> <PUBCHEM_IUPAC_INCHIKEY>
CNVZJPUDSLNTQU-SEYXRHQNSA-N

> <PUBCHEM_XLOGP3_AA>
7.3

> <PUBCHEM_EXACT_MASS>
282.25588

> <PUBCHEM_MOLECULAR_FORMULA>
C18H34O2

> <PUBCHEM_MOLECULAR_WEIGHT>
282.46136

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCC=CCCCCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCC/C=C\CCCCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
282.25588

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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

$$$$