10313
  -OEChem-10051719443D

 17 17  0     0  0  0  0  0  0999 V2000
    1.8282    1.4130   -0.4289 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5320   -0.5705    0.2020 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442   -0.7633    0.2620 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0938    0.1224   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9391    1.2081    0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6298   -1.1520   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3205    1.0194    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0112   -1.3408   -0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565   -0.2550    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3464    0.3188   -0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5407    2.2081    0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0052   -2.0176   -0.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9788    1.8645    0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4294   -2.3321   -0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9321   -0.4018    0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8320   -1.6395    0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130   -0.9078   -0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01924

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO2/c9-7(8-10)6-4-2-1-3-5-6/h1-5,10H,(H,8,9)

> <INCHI_KEY>
VDEUYMSGMPQMIK-UHFFFAOYSA-N

> <FORMULA>
C7H7NO2

> <MOLECULAR_WEIGHT>
137.136

> <EXACT_MASS>
137.047678473

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.008808162510650641

> <JCHEM_AVERAGE_POLARIZABILITY>
13.330714380305057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-hydroxybenzamide

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
0.820704383

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.594586916584486

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.051272398186851

> <JCHEM_PKA_STRONGEST_BASIC>
-5.400718079937228

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
36.900999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$