151012
  -OEChem-03292111593D

 23 23  0     0  0  0  0  0  0999 V2000
   -1.0101    1.6678    0.8158 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7845   -0.4834   -0.5410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9456   -0.2150   -1.5420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9196   -0.1530   -0.4254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4776   -0.5917    0.5860 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7866    0.2526    0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6142    0.5100    0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5784    1.2561   -0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3386   -0.9981    0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8980   -0.4952    0.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218    1.0087   -0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6821   -1.2454    0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737   -0.2421   -0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7004   -0.2713   -0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1664    2.2358   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671   -1.7971    1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1310   -1.5072    0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0869    0.3347    1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2124   -1.4399    1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5276    1.7983   -0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1087   -2.2194    0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1791    0.3194   -0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4904   -0.0692   -2.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 13  1  0  0  0  0
  2 22  1  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
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03317

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

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

> <INCHI_KEY>
ZMHLUFWWWPBTIU-UHFFFAOYSA-N

> <FORMULA>
C9H9NO4

> <MOLECULAR_WEIGHT>
195.174

> <EXACT_MASS>
195.053157774

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.06270435081148158

> <JCHEM_AVERAGE_POLARIZABILITY>
18.559008537446914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(4-hydroxyphenyl)formamido]acetic acid

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
0.2219801626666666

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.479619853992792

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.238573183597331

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1703331113622057

> <JCHEM_POLAR_SURFACE_AREA>
86.63000000000001

> <JCHEM_REFRACTIVITY>
48.098600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
p-hydroxyhippuric acid

> <JCHEM_VEBER_RULE>
0

$$$$