3XH
  Mrv0541 02241213102D          

 14 14  0  0  0  0            999 V2000
   -3.0387    0.6085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3242    0.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3242   -0.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6097    0.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8953    0.1960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1808    0.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1808    1.4335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5337    0.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2482    0.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9626    0.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9626   -0.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2482   -1.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2482   -1.8665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5337   -0.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 14  8  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07069

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CNC(=O)C1=CC(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)

> <INCHI_KEY>
InChIKey=XDOFWFNMYJRHEW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.466765939710772

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
195.053157781

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H9NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(3-hydroxyphenyl)formamido]acetic acid

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
0.2219801626666666

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MASS>
195.1721

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.826079128366644

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2466686569179415

> <JCHEM_PKA_STRONGEST_BASIC>
-1.618556950053763

> <JCHEM_POLAR_SURFACE_AREA>
86.63000000000001

> <JCHEM_REFRACTIVITY>
48.098600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3-hydroxyphenyl)formamido]acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07069

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Hydroxyhippuric acid

$$$$