Mrv1909 02282018322D          

 12 12  0  0  0  0            999 V2000
   -0.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 10  7  2  0  0  0  0
  9  7  1  0  0  0  0
  8 12  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>
NGSWKAQJJWESNS-ZZXKWVIFSA-N

> <FORMULA>
C9H8O3

> <MOLECULAR_WEIGHT>
164.158

> <EXACT_MASS>
164.047344122

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0024001069783985

> <JCHEM_AVERAGE_POLARIZABILITY>
16.431899091719323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.514997819158058

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.810198948389013

> <JCHEM_PKA_STRONGEST_BASIC>
-5.954717586543568

> <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>
4'-phosphopantetheine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04066

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01706

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
p-Coumaric acid

> <SYNONYMS>
(2E)-3-(4-hydroxyphenyl)acrylic acid; (E)-3-(4-hydroxyphenyl)-2-propenoic acid; (E)-p-coumaric acid; (E)-p-hydroxycinnamic acid; 4-coumaric acid; 4-Hydroxycinnamic acid; 4'-hydroxycinnamic acid; naringeninic acid; p-Coumaric acid; para-Coumaric Acid; trans-4-coumaric acid; trans-4-hydroxycinnamic acid; trans-p-coumaric acid; trans-p-coumarinic acid; trans-p-Hydroxycinnamate; trans-p-hydroxycinnamic acid

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