69996936
  -OEChem-05211305462D

 29 29  0     0  0  0  0  0  0999 V2000
    4.2690    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 27  1  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69996936

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
225

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyDoAABgCIAiDSCAACCAAgIAAIiAEGCIgMJzKGMRqCeiClwBUIuAeA4CwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3-hydroxy-4-methyl-phenyl) pent-4-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-pentenoic acid (3-hydroxy-4-methylphenyl) ester

> <PUBCHEM_IUPAC_NAME>
(3-hydroxy-4-methylphenyl) pent-4-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4-methyl-3-oxidanyl-phenyl) pent-4-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
pent-4-enoic acid (3-hydroxy-4-methyl-phenyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H14O3/c1-3-4-5-12(14)15-10-7-6-9(2)11(13)8-10/h3,6-8,13H,1,4-5H2,2H3

> <PUBCHEM_IUPAC_INCHIKEY>
JAKXKESENDBVOA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
206.094294

> <PUBCHEM_MOLECULAR_FORMULA>
C12H14O3

> <PUBCHEM_MOLECULAR_WEIGHT>
206.23776

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)OC(=O)CCC=C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)OC(=O)CCC=C)O

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
206.094294

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
5  10  8
5  8  8
7  11  8
7  9  8
8  9  8

$$$$