5472440
  -OEChem-09272320512D

 46 46  0     0  0  0  0  0  0999 V2000
    6.3301   -3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703   -2.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503   -1.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1742   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4142   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 32  1  0  0  0  0
  2 22  1  0  0  0  0
  2 46  1  0  0  0  0
  3 22  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  2  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  2  0  0  0  0
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 13 15  2  0  0  0  0
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 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 16 31  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  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
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5472440

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
421

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyDoAAAgCIAiDSCAACAAAgIAAIiAAECMgIJiKCERKAcAAkwBEImYeAwOAOIAACAAAIAABAAAQAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]prop-2-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-2-propenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]prop-2-enoic acid

> <PUBCHEM_IUPAC_NAME>
(E)-3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]prop-2-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-[3,5-bis(3-methylbut-2-enyl)-4-oxidanyl-phenyl]prop-2-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]acrylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H24O3/c1-13(2)5-8-16-11-15(7-10-18(20)21)12-17(19(16)22)9-6-14(3)4/h5-7,10-12,22H,8-9H2,1-4H3,(H,20,21)/b10-7+

> <PUBCHEM_IUPAC_INCHIKEY>
KABCFARPAMSXCC-JXMROGBWSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
300.17254462

> <PUBCHEM_MOLECULAR_FORMULA>
C19H24O3

> <PUBCHEM_MOLECULAR_WEIGHT>
300.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)C=CC(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)/C=C/C(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
300.17254462

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
4  6  8
4  9  8
5  10  8
5  6  8
9  11  8

$$$$