637540
  -OEChem-01030815422D

 20 20  0     0  0  0  0  0  0999 V2000
    2.5369   -0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 19  1  0  0  0  0
  2 12  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
637540

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
186

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAwDoAAAgCIAiDSCAACAAAgIAAIiAAGCMgIJiKCERKAcAAkwBEImYeAwCAOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3-(2-hydroxyphenyl)prop-2-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(2-hydroxyphenyl)prop-2-enoic acid

> <PUBCHEM_IUPAC_NAME>
(E)-3-(2-hydroxyphenyl)prop-2-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-(2-hydroxyphenyl)prop-2-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(2-hydroxyphenyl)acrylic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+/f/h11H

> <PUBCHEM_CACTVS_XLOGP>
1.5

> <PUBCHEM_EXACT_MASS>
164.047344

> <PUBCHEM_MOLECULAR_FORMULA>
C9H8O3

> <PUBCHEM_MOLECULAR_WEIGHT>
164.15802

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

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

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
164.047344

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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_SUBSTANCE_ID>
24856991

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
Sigma-Aldrich

> <PUBCHEM_EXT_DATASOURCE_REGID>
28170_FLUKA

> <PUBCHEM_SUBSTANCE_SYNONYM>
28170_FLUKA
o-Coumaric acid
trans-2-Hydroxycinnamic acid

> <PUBCHEM_XREF_EXT_ID>
28170_FLUKA

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.sigmaaldrich.com

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.sigmaaldrich.com/catalog/search/ProductDetail/FLUKA/28170

> <PUBCHEM_CID_ASSOCIATIONS>
637540  1

> <PUBCHEM_BONDANNOTATIONS>
4  5  8
4  6  8
5  7  8
6  9  8
7  10  8
9  10  8

$$$$