10726
  -OEChem-03172413543D

 22 22  0     1  0  0  0  0  0999 V2000
    1.0189    2.6563   -0.4073 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2480   -0.8684   -0.1018 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4166   -1.9362    0.6967 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1103    0.2175   -0.4227 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3567    0.0511   -0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6660    1.5302    0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1349   -0.5808   -1.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9505    0.5276    0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9118   -0.9733    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5067   -0.7362   -0.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3223    0.3720    1.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1005   -0.2599    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906    0.2459   -1.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7358    1.6281   -0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5747    1.5864    1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6855   -0.9592   -2.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3818    1.0019    1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1125   -1.2291   -1.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7843    0.7374    2.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1683   -0.3825    0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513    2.6032   -1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7397   -1.6414    0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  2  0  0  0  0
  8 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03253

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCC(C(O)=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)

> <INCHI_KEY>
JACRWUWPXAESPB-UHFFFAOYSA-N

> <FORMULA>
C9H10O3

> <MOLECULAR_WEIGHT>
166.176

> <EXACT_MASS>
166.062994182

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.001790159018782318

> <JCHEM_AVERAGE_POLARIZABILITY>
16.698543887976157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-2-phenylpropanoic acid

> <JCHEM_LOGP>
0.873209227

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.432730979925347

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.321238885385676

> <JCHEM_PKA_STRONGEST_BASIC>
-2.734883125699896

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
43.71480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(+-)-tropic acid

> <JCHEM_VEBER_RULE>
0

$$$$