450268
  -OEChem-02112016163D

 23 23  0     0  0  0  0  0  0999 V2000
    3.9596   -1.6644    0.4002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7844   -1.1654   -1.3601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8666   -0.4851    1.4774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8422   -0.3414    0.3709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4835    0.7927   -0.3334 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8618    0.1429   -0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5090   -0.1343   -0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7643   -0.9067   -0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2740    1.4587   -0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898    0.6461   -0.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788   -0.6405    0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885    1.7250    0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4910    0.6753    0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6425   -0.1028    0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4559   -1.9377   -0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6136    2.3072   -0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2307    1.5790    0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0021    0.1091   -1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3098    1.6522   -0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9119    2.7498    0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5127    0.8963    0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8211   -1.2988    0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3792   -0.9695    2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 22  1  0  0  0  0
  2  7  2  0  0  0  0
  3 14  1  0  0  0  0
  3 23  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07069

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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>
XDOFWFNMYJRHEW-UHFFFAOYSA-N

> <FORMULA>
C9H9NO4

> <MOLECULAR_WEIGHT>
195.1721

> <EXACT_MASS>
195.053157781

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.03649145685937511

> <JCHEM_AVERAGE_POLARIZABILITY>
18.512117298476493

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.826079128411925

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2466748656262534

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4147203141199358

> <JCHEM_POLAR_SURFACE_AREA>
86.63

> <JCHEM_REFRACTIVITY>
48.09860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxyhippuric acid

> <JCHEM_VEBER_RULE>
0

$$$$