5147
  -OEChem-10051721273D

 17 17  0     0  0  0  0  0  0999 V2000
    0.2433   -2.1843    0.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3944   -0.8112   -0.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3552    1.4816    0.0034 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2743    0.2144    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4215   -0.9945    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    1.4214   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8164   -0.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196    1.4196   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5154    0.2106   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7304    0.2389    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0421    2.3985   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3716   -1.9307   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3653    2.3588   -0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6015    0.2093   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8977    2.3835    0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3697    1.5240   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4042   -2.9102    0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  2  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08797

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)

> <INCHI_KEY>
SKZKKFZAGNVIMN-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>
-0.05793587006626877

> <JCHEM_AVERAGE_POLARIZABILITY>
13.224969535328583

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxybenzamide

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
1.1703207886666664

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.448510775136608

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.211132879966321

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9718542422260034

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
37.1173

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$