12311292
  -OEChem-05072412532D

 52 51  0     0  0  0  0  0  0999 V2000
    2.5369    1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.4400    0.0000 C   2  0  0  0  0  0  0  0  0  0  0  0
   12.9292    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    2.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    2.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    2.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    2.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637    2.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666    2.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    2.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    2.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2719   -0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8733    0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0507   -0.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4492   -1.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1847    0.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5832   -0.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1379   -1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7394   -0.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6647    0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4617    0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3322    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9073   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -3.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1473   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 52  1  0  0  0  0
  2 18  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 12  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 18  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  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 14  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  2  0  0  0  0
 12 39  1  0  0  0  0
 13 17  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 20  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 15 44  1  0  0  0  0
 16 19  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 19  2  0  0  0  0
 17 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
M  ISO  1  18  14
M  END
> <PUBCHEM_COMPOUND_CID>
12311292

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
267

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAQAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(9E,12Z)-(114C)octadeca-9,12-dienoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(9E,12Z)-(114C)octadeca-9,12-dienoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(9<I>E</I>,12<I>Z</I>)-(1<SUP>14</SUP>C)octadeca-9,12-dienoic acid

> <PUBCHEM_IUPAC_NAME>
(9E,12Z)-(114C)octadeca-9,12-dienoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(9E,12Z)-(114C)octadeca-9,12-dienoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(9E,12Z)-(114C)octadeca-9,12-dienoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9+/i18+2

> <PUBCHEM_IUPAC_INCHIKEY>
OYHQOLUKZRVURQ-MDYNIRPXSA-N

> <PUBCHEM_XLOGP3>
6.8

> <PUBCHEM_EXACT_MASS>
282.24347225

> <PUBCHEM_MOLECULAR_FORMULA>
C18H32O2

> <PUBCHEM_MOLECULAR_WEIGHT>
282.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\C/C=C/CCCCCCC[14C](=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
282.24347225

> <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>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$