46195908
  -OEChem-04182421592D

 54 53  0     0  0  0  0  0  0999 V2000
    2.5369   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.7500    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.2500    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
   13.7953    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7500    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.7500    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
   13.7953    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.2500    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2500    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
   14.6613    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.7500    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1413    0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5398    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8512    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4526    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9091   -1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891   -2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7172    2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3187    1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2753   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6738   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751   -1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551   -2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0073    1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4058    2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9851   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5866   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450   -2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250   -1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5832    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1847    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790   -2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590   -1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9713    3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1982    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3513    4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5600    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  7  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 11  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 14  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 12  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 13  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 17  2  0  0  0  0
 15 45  1  0  0  0  0
 16 19  1  0  0  0  0
 16 46  1  0  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  7   7  13  11  13  14  13  15  13  17  13  18  13  20  13
M  END
> <PUBCHEM_COMPOUND_CID>
46195908

> <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>
(Z)-(1,2,3,7,8,9,10-13C7)octadec-9-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-9-octadecenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-(1,2,3,7,8,9,10-<SUP>13</SUP>C<SUB>7</SUB>)octadec-9-enoic acid

> <PUBCHEM_IUPAC_NAME>
(Z)-(1,2,3,7,8,9,10-13C7)octadec-9-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-(1,2,3,7,8,9,10-13C7)octadec-9-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-(1,2,3,7,8,9,10-13C7)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)/b10-9-/i9+1,10+1,11+1,12+1,16+1,17+1,18+1

> <PUBCHEM_IUPAC_INCHIKEY>
ZQPPMHVWECSIRJ-ZNACGWQSSA-N

> <PUBCHEM_XLOGP3>
6.5

> <PUBCHEM_EXACT_MASS>
289.27936417

> <PUBCHEM_MOLECULAR_FORMULA>
C18H34O2

> <PUBCHEM_MOLECULAR_WEIGHT>
289.41

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC/[13CH]=[13CH]\[13CH2][13CH2]CCC[13CH2][13CH2][13C](=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
289.27936417

> <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>
7

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$