70539950
  -OEChem-04242404502D

 42 43  0     1  0  0  0  0  0999 V2000
   10.2942    2.4145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2942    2.4145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.4515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.9515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.0485    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7942    1.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -2.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.6685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -0.2615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.3585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.0715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9142    2.4145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6042    2.9515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.2615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.1685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.3585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -1.6415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8554   -3.2615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -3.2615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.2615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 31  1  0  0  0  0
  2  9  1  0  0  0  0
  2 32  1  0  0  0  0
  3 13  1  0  0  0  0
  3 21  1  0  0  0  0
  4 11  2  0  0  0  0
  5 20  1  0  0  0  0
  5 23  1  0  0  0  0
  6 21  2  0  0  0  0
  7 23  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 28  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 17 34  1  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  2  0  0  0  0
 22 37  1  0  0  0  0
 23 25  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 26  2  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70539950

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
663

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAGgAACAAADQSAmAAwDoAABgCIAqDSCAACCAAkIAAIiAEGCMgMJjaENRqCeyCk4BEIuYeIzODOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-(6,6-dihydroxy-4-prop-2-enoyloxy-cyclohexa-2,4-diene-1-carbonyl)phenyl] prop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-propenoic acid [4-[[6,6-dihydroxy-4-(1-oxoprop-2-enoxy)-1-cyclohexa-2,4-dienyl]-oxomethyl]phenyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-(6,6-dihydroxy-4-prop-2-enoyloxycyclohexa-2,4-diene-1-carbonyl)phenyl] prop-2-enoate

> <PUBCHEM_IUPAC_NAME>
[4-(6,6-dihydroxy-4-prop-2-enoyloxycyclohexa-2,4-diene-1-carbonyl)phenyl] prop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-[6,6-bis(oxidanyl)-4-prop-2-enoyloxy-cyclohexa-2,4-dien-1-yl]carbonylphenyl] prop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acrylic acid [4-(4-acryloyloxy-6,6-dihydroxy-cyclohexa-2,4-diene-1-carbonyl)phenyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H16O7/c1-3-16(20)25-13-7-5-12(6-8-13)18(22)15-10-9-14(11-19(15,23)24)26-17(21)4-2/h3-11,15,23-24H,1-2H2

> <PUBCHEM_IUPAC_INCHIKEY>
KXNPZNKIPFOQEL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
356.08960285

> <PUBCHEM_MOLECULAR_FORMULA>
C19H16O7

> <PUBCHEM_MOLECULAR_WEIGHT>
356.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)OC1=CC=C(C=C1)C(=O)C2C=CC(=CC2(O)O)OC(=O)C=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)OC1=CC=C(C=C1)C(=O)C2C=CC(=CC2(O)O)OC(=O)C=C

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
356.08960285

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
15  16  8
15  17  8
16  18  8
17  19  8
18  20  8
19  20  8
8  11  3

$$$$