70557978
  -OEChem-04242423552D

 41 41  0     1  0  0  0  0  0999 V2000
    6.8671   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130    4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930    5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 37  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  3  0  0  0
  7 25  1  0  0  0  0
  9 14  1  0  0  0  0
  9 26  1  0  0  0  0
 10 15  2  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 17  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  2  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70557978

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
298

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQCAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAFRCAYAAkwAEIiAeIyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(9Z)-2-phenylundeca-5,9-dienoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(9Z)-2-phenylundeca-5,9-dienoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(9<I>Z</I>)-2-phenylundeca-5,9-dienoic acid

> <PUBCHEM_IUPAC_NAME>
(9Z)-2-phenylundeca-5,9-dienoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(9Z)-2-phenylundeca-5,9-dienoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(9Z)-2-phenylundeca-5,9-dienoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H22O2/c1-2-3-4-5-6-7-11-14-16(17(18)19)15-12-9-8-10-13-15/h2-3,6-10,12-13,16H,4-5,11,14H2,1H3,(H,18,19)/b3-2-,7-6?

> <PUBCHEM_IUPAC_INCHIKEY>
VLMYAWUXTJUOAM-FKIGLYRESA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
258.161979940

> <PUBCHEM_MOLECULAR_FORMULA>
C17H22O2

> <PUBCHEM_MOLECULAR_WEIGHT>
258.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC=CCCC=CCCC(C1=CC=CC=C1)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C=C\CCC=CCCC(C1=CC=CC=C1)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
258.161979940

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  8
14  16  8
15  16  8
3  4  3
6  10  8
6  9  8
7  11  1
9  14  8

$$$$