637542
  -OEChem-02282013323D

 20 20  0     0  0  0  0  0  0999 V2000
    4.4366    0.3797   -0.0759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2176    1.1412   -0.2835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9236   -1.0626    0.2280 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3430   -0.2893    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431    1.0061    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186   -1.3600   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2189    1.2308    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5944   -1.1352   -0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0945    0.1602   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0915   -0.5239    0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0440    0.4110   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4721    0.0420   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2012    1.8672    0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8474   -2.3766   -0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967    2.2441    0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2716   -1.9731   -0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3902   -1.5472    0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8139    1.4413   -0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6043    1.3318    0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1792    0.9496   -0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  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  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  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  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
 10 11  2  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
> <DATABASE_ID>
DB04066

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NGSWKAQJJWESNS-ZZXKWVIFSA-N/SDF?record_type=3d

> <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

$$$$