OAC
  Mrv0541 02231215382D          

 14 14  0  0  0  0            999 V2000
    1.3377    2.0397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    1.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6232    0.8022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6232   -0.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0912    1.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0912   -0.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0912   -1.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8057   -1.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202   -1.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202   -0.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8057   -0.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8057    0.8022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522    0.8022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    0.5102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  6  0  0  0
  3 14  1  6  0  0  0
  4  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
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01662

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C)(CC1=CC=CC=C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O3/c1-7(10(12)13)6-8-4-2-3-5-9(8)11/h2-5,7,11H,6H2,1H3,(H,12,13)/t7-/m1/s1

> <INCHI_KEY>
HGNFDPZASRDVLL-SSDOTTSWSA-N

> <FORMULA>
C10H12O3

> <MOLECULAR_WEIGHT>
180.2005

> <EXACT_MASS>
180.07864425

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0023355243237346

> <JCHEM_AVERAGE_POLARIZABILITY>
18.387857850418364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-3-(2-hydroxyphenyl)-2-methylpropanoic acid

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
2.294983727

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.371101422120667

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.27991666222989

> <JCHEM_PKA_STRONGEST_BASIC>
-6.002813088763231

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
48.52200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01662

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02407

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Trans-O-Hydroxy-Alpha-Methyl Cinnamate

$$$$