70484900
  -OEChem-05092408122D

 61 61  0     1  0  0  0  0  0999 V2000
    8.9282    7.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    7.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.1900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -3.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -3.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -3.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -3.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -1.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -2.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -5.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -4.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -2.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -4.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -5.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -6.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -6.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -6.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -6.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    4.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -7.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -8.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -7.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    5.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    5.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    6.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    5.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    7.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 61  1  0  0  0  0
  2 25  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  6  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5  7  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6  8  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  9  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 10  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 12  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 14  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 16  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 20  1  0  0  0  0
 13 46  1  0  0  0  0
 14 19  2  3  0  0  0
 14 47  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 25  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 23  1  0  0  0  0
 21 57  1  0  0  0  0
 22 24  2  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70484900

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
353

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQCAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAERCAYAAkgAAIiAeIyOCOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(4-tridec-1-enylphenyl)butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-(4-tridec-1-enylphenyl)butanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(4-tridec-1-enylphenyl)butanoic acid

> <PUBCHEM_IUPAC_NAME>
3-(4-tridec-1-enylphenyl)butanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-tridec-1-enylphenyl)butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(4-tridec-1-enylphenyl)butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-21-15-17-22(18-16-21)20(2)19-23(24)25/h13-18,20H,3-12,19H2,1-2H3,(H,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
WIHFQXJVCBPPQE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
8.3

> <PUBCHEM_EXACT_MASS>
344.271530387

> <PUBCHEM_MOLECULAR_FORMULA>
C23H36O2

> <PUBCHEM_MOLECULAR_WEIGHT>
344.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCC=CC1=CC=C(C=C1)C(C)CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCC=CC1=CC=C(C=C1)C(C)CC(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.271530387

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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>
13  20  3
14  19  1
15  21  8
15  22  8
18  23  8
18  24  8
21  23  8
22  24  8

$$$$