9819225
  -OEChem-05042205162D

 47 48  0     0  0  0  0  0  0999 V2000
    7.1962   -1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8100    0.0000 C   0  0  0  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    1.1900    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
    8.9282   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.3100    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
    4.5981    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -0.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403   -0.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1742   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4142   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703   -2.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503   -1.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -1.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -2.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2  7  1  0  0  0  0
  2 32  1  0  0  0  0
  3 15  1  0  0  0  0
  3 44  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 12  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  2  0  0  0  0
 12 29  1  0  0  0  0
 13 16  2  0  0  0  0
 13 30  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  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 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  2  0  0  0  0
 22 43  1  0  0  0  0
 23 25  2  0  0  0  0
 23 45  1  0  0  0  0
 24 25  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9819225

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
486

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAIyDoAABgCIAiDSCAACCAAkIAAIiAEGCMgMJzaGNRqAcWAl4BUIuQeI7PzO4AADCAAYAADAAAYQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-styryl]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-phenylethenyl]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(<I>E</I>)-2-phenylethenyl]benzoic acid

> <PUBCHEM_IUPAC_NAME>
2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-phenylethenyl]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methoxy-3-(3-methylbut-2-enyl)-2-oxidanyl-6-[(E)-2-phenylethenyl]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-styryl]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22O4/c1-14(2)9-12-17-18(25-3)13-16(19(20(17)22)21(23)24)11-10-15-7-5-4-6-8-15/h4-11,13,22H,12H2,1-3H3,(H,23,24)/b11-10+

> <PUBCHEM_IUPAC_INCHIKEY>
XPDYDSQPCFQSLH-ZHACJKMWSA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
338.15180918

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22O4

> <PUBCHEM_MOLECULAR_WEIGHT>
338.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCC1=C(C=C(C(=C1O)C(=O)O)C=CC2=CC=CC=C2)OC)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC1=C(C=C(C(=C1O)C(=O)O)/C=C/C2=CC=CC=C2)OC)C

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
338.15180918

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
19  21  8
19  22  8
21  23  8
22  24  8
23  25  8
24  25  8
5  7  8
5  8  8
7  10  8
8  11  8
9  10  8
9  11  8

$$$$
