70579934
  -OEChem-05092411472D

 39 39  0     0  0  0  0  0  0999 V2000
    2.8660    1.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9401    2.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2973    3.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9249    2.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9729    1.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1471    1.8226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.2895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.5778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.5778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.2929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7723    3.5014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8988    3.5778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8224    2.7043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -0.6398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.4129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    0.4341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3234    2.0355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1370    3.0931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5835    1.0555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7609    1.7458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.9129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.9129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.7071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 39  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  2  0  0  0  0
  9 14  1  0  0  0  0
  9 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 24  1  0  0  0  0
 12 18  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70579934

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
378

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADACAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAMgIJDKAFRCAcAAkwAEImQeIyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-methyl-3-(2-methylallyl)-2-phenyl-hexa-2,5-dienoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
5-methyl-3-(2-methylprop-2-enyl)-2-phenylhexa-2,5-dienoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-methyl-3-(2-methylprop-2-enyl)-2-phenylhexa-2,5-dienoic acid

> <PUBCHEM_IUPAC_NAME>
5-methyl-3-(2-methylprop-2-enyl)-2-phenylhexa-2,5-dienoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methyl-3-(2-methylprop-2-enyl)-2-phenyl-hexa-2,5-dienoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-methyl-3-(2-methylallyl)-2-phenyl-hexa-2,5-dienoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H20O2/c1-12(2)10-15(11-13(3)4)16(17(18)19)14-8-6-5-7-9-14/h5-9H,1,3,10-11H2,2,4H3,(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
LSINIZWYXSHDPO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
256.146329876

> <PUBCHEM_MOLECULAR_FORMULA>
C17H20O2

> <PUBCHEM_MOLECULAR_WEIGHT>
256.34

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
256.146329876

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  17  8
12  18  8
17  19  8
18  19  8
7  11  8
7  12  8

$$$$