56639008
  -OEChem-04192400272D

 54 53  0     0  0  0  0  0  0999 V2000
    2.5369    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.4400    0.0000 C   2  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0598    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2628    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3967   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1938   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1288   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9258   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3278    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5307    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7919    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9948    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6647   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4617   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8608   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6579   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4354   -0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6623    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8154    0.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1300    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  7  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 11  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  9  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 12  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 13  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 14  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 15  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  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 18  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 19  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 17  2  3  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 20  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
M  ISO  1  16  14
M  END
> <PUBCHEM_COMPOUND_CID>
56639008

> <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>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAQAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1014C)octadec-9-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
9-octadecenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(10<SUP>14</SUP>C)octadec-9-enoic acid

> <PUBCHEM_IUPAC_NAME>
(1014C)octadec-9-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1014C)octadec-9-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1014C)octadec-9-enoic 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/h9-10H,2-8,11-17H2,1H3,(H,19,20)/i9+2

> <PUBCHEM_IUPAC_INCHIKEY>
ZQPPMHVWECSIRJ-FOQJRBATSA-N

> <PUBCHEM_XLOGP3>
6.5

> <PUBCHEM_EXACT_MASS>
284.25912231

> <PUBCHEM_MOLECULAR_FORMULA>
C18H34O2

> <PUBCHEM_MOLECULAR_WEIGHT>
284.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC=CCCCCCCCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC[14CH]=CCCCCCCCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.25912231

> <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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  17  1

$$$$