388
  Mrv1909 10231917592D          

 12 12  0  0  1  0            999 V2000
    2.3648    1.0807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6503   -1.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7939    1.9057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794    0.6683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7939    1.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794   -0.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3648   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7939   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3648   -1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7939   -1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794   -1.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5083    0.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  1  0  0  0
  2  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
  3  5  1  0  0  0  0
  5 12  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02847

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@@H](C(O)=O)C1=CC(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/t7-/m1/s1

> <INCHI_KEY>
OLSDAJRAVOVKLG-SSDOTTSWSA-N

> <FORMULA>
C8H8O4

> <MOLECULAR_WEIGHT>
168.148

> <EXACT_MASS>
168.042258738

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.60216269354557

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-hydroxy-2-(3-hydroxyphenyl)acetic acid

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
0.5922703229999999

> <ALOGPS_LOGS>
-1.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.370825435875659

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.303530000093164

> <JCHEM_PKA_STRONGEST_BASIC>
-4.132531240571597

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
40.6847

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxymandelic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02847

> <NAME>
m-hydroxymandelic acid

> <UNII>
E5T9SF3EZ8

$$$$