16213466
  -OEChem-04262408412D

 54 53  0     0  0  0  0  0  0999 V2000
    2.5369    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.2500    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.7500    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.2500    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.7500    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.2500    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.7500    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.2500    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.7500    0.0000 C   1  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
   11.1972    2.7500    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.7500    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2500    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -3.2500    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
   11.1972    3.7500    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
   10.3312    4.2500    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7500    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -4.2500    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
   11.8172   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5772   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8172    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5772    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8172   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5772   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431    2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231    3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8172    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5772    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9091    2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891    3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8172   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5772   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8172    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5772    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751    3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551    4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8172   -3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5772   -3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8172   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5772   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4400    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  8  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  7  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 10  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  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  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  8   3  13   4  13   5  13   6  13   7  13   8  13   9  13  10  13
M  ISO  8  11  13  12  13  13  13  14  13  15  13  16  13  17  13  18  13
M  ISO  2  19  13  20  13
M  END
> <PUBCHEM_COMPOUND_CID>
16213466

> <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)-(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18-13C18)octadec-9-enoic acid

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18-<SUP>13</SUP>C<SUB>18</SUB>)octadec-9-enoic acid

> <PUBCHEM_IUPAC_NAME>
(Z)-(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18-13C18)octadec-9-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18-13C18)octadec-9-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18-13C18)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-/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1,13+1,14+1,15+1,16+1,17+1,18+1

> <PUBCHEM_IUPAC_INCHIKEY>
ZQPPMHVWECSIRJ-IGBBIXMTSA-N

> <PUBCHEM_XLOGP3>
6.5

> <PUBCHEM_EXACT_MASS>
300.31626736

> <PUBCHEM_MOLECULAR_FORMULA>
C18H34O2

> <PUBCHEM_MOLECULAR_WEIGHT>
300.33

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
[13CH3][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2]/[13CH]=[13CH]\[13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13C](=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
300.31626736

> <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>
18

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$