641301
  -OEChem-05260914132D

 19 19  0     0  0  0  0  0  0999 V2000
    2.8660   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  2  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
641301

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
144

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIwBoAAAgCIAihSgAACAAAgIAAIiAAGCMgIJiKCERKAcAAkwBEImYeAwAAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3-(4-hydroxyphenyl)prop-2-enal

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(4-hydroxyphenyl)-2-propenal

> <PUBCHEM_IUPAC_NAME>
(E)-3-(4-hydroxyphenyl)prop-2-enal

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-(4-hydroxyphenyl)prop-2-enal

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(4-hydroxyphenyl)acrolein

> <PUBCHEM_NIST_INCHI>
InChI=1S/C9H8O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-7,11H/b2-1+

> <PUBCHEM_NIST_INCHIKEY>
CJXMVKYNVIGQBS-OWOJBTEDSA-N

> <PUBCHEM_XLOGP3>
1.8

> <PUBCHEM_EXACT_MASS>
148.05243

> <PUBCHEM_MOLECULAR_FORMULA>
C9H8O2

> <PUBCHEM_MOLECULAR_WEIGHT>
148.15862

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C=CC=O)O

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
148.05243

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
2

> <PUBCHEM_SUBSTANCE_ID>
7931

> <PUBCHEM_SUBSTANCE_VERSION>
6

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C05608

> <PUBCHEM_SUBSTANCE_COMMENT>
3DMET: B00806
Is a reactant or product of enzyme EC 1.1.1.195
Is a reactant or product of enzyme EC 1.2.1.44

> <PUBCHEM_SUBSTANCE_SYNONYM>
4-Hydroxycinnamyl aldehyde
C05608
p-Coumaraldehyde

> <PUBCHEM_XREF_EXT_ID>
C05608

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C05608

> <PUBCHEM_CID_ASSOCIATIONS>
641301  1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  4  8
3  5  8
4  6  8
5  7  8
6  8  8
7  8  8

$$$$