HC4
  Mrv0541 02231217232D          

 12 12  0  0  0  0            999 V2000
    1.5326    1.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5326    2.3443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2471    1.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8181    1.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8181    0.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1037   -0.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1037   -0.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6108   -1.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3253   -0.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3253   -0.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6108    0.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0398   -1.3682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04066

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)\C=C\C1=CC=C(O)C=C1

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

> <INCHI_KEY>
InChIKey=NGSWKAQJJWESNS-ZZXKWVIFSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.431899091719323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
164.047344122

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H8O3

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
1.832520938333333

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MASS>
164.158

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.514998441470318

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.002242567462163

> <JCHEM_PKA_STRONGEST_BASIC>
-5.954717586543567

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
45.040800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
para-coumaric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04066

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Para-Coumaric Acid

$$$$