322
  -OEChem-02210610412D

 20 20  0     0  0  0  0  0  0999 V2000
    1.4631   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6550    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
    2.8660   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8450    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
    3.7321    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
322

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAwcMAAAAAAAAAAAAAAAAAAAAAAADAAAAAAAAABAAAAGgAAAAAIAACABAwADjAAmAACAIDSIAKIAAIACAAgIAAGAIgIJgjICBIRgiIkAHCAmQgRwKDAgIcAACAOAAAAAAAAQAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(4-hydroxyphenyl)prop-2-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-(4-hydroxyphenyl)prop-2-enoic acid

> <PUBCHEM_IUPAC_NAME>
3-(4-hydroxyphenyl)prop-2-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-hydroxyphenyl)prop-2-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(4-hydroxyphenyl)acrylic acid

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

> <PUBCHEM_CACTVS_XLOGP>
1.724

> <PUBCHEM_OPENEYE_MF>
C9H8O3

> <PUBCHEM_OPENEYE_MW>
164.158

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

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

> <PUBCHEM_CACTVS_TPSA>
57.53

> <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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_SUBSTANCE_ID>
166410

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
007400080

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-Propenoic acid, 3-(4-hydroxyphenyl)-
3-(4-Hydroxyphenyl)-2-propenoic acid
4-10-00-01005 (Beilstein Handbook Reference)
4-Coumaric acid
4-Hydroxycinnamic acid
7400-08-0
BRN 2207383
Cinnamic acid, p-hydroxy-
EINECS 231-000-0
Hydroxycinnamic acid
NSC 59260
P-COUMARIC ACID
beta-(4-Hydroxyphenyl)acrylic acid
p-Cumaric acid
p-Hydroxycinnamic acid
p-Hydroxyphenylacrylic acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
7400-08-0

> <PUBCHEM_XREF_EXT_ID>
007400080

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=007400080

> <PUBCHEM_CID_ASSOCIATIONS>
322  1

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  13  8
11  14  8
12  14  8
15  16  1
9  11  8
9  13  8

$$$$