66644
  -OEChem-10051720223D

 18 18  0     0  0  0  0  0  0999 V2000
   -0.4938   -2.2426   -0.2231 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8340   -1.2052    0.5890 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5935    0.6481   -0.2503 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2119    0.8767   -0.3256 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0501    0.0968    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9425   -0.9610   -0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5296    1.4014    0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3142   -0.7140   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9013    1.6482    0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7936    0.5906   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -0.1389    0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1329    2.2476    0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0210   -1.5282   -0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2755    2.6633    0.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8617    0.7828   -0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224    1.7162   -0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2554   -2.8366   -0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7908    1.0720    0.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03819

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ONC(=O)C1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10)

> <INCHI_KEY>
HBROZNQEVUILML-UHFFFAOYSA-N

> <FORMULA>
C7H7NO3

> <MOLECULAR_WEIGHT>
153.1354

> <EXACT_MASS>
153.042593095

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.10546513793930842

> <JCHEM_AVERAGE_POLARIZABILITY>
14.170155922576608

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N,2-dihydroxybenzamide

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
1.1671390613333332

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.304628232642653

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.956133981181085

> <JCHEM_PKA_STRONGEST_BASIC>
-5.524843530561272

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
38.881899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$