82315
  -OEChem-10051721163D

 20 21  0     0  0  0  0  0  0999 V2000
    4.1689   -0.0266    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3646    0.0286   -0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4621   -0.7256    0.0016 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0182    0.0149   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7276    1.2158    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7035   -1.2001   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1717    1.1377   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1924   -1.0660    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1224    1.2018    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0984   -1.2142   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079   -0.0131    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4562    0.6467    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507    2.1900    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2079   -2.1650   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8189    2.1586   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8548   -2.0928    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6642    2.1439    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6276   -2.1633   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3769    1.2118    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4931    0.8904    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 20  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  2  0  0  0  0
  6 14  1  0  0  0  0
  7 12  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08214

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC=C(C=C1)N1C=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H8N2O/c12-9-3-1-8(2-4-9)11-6-5-10-7-11/h1-7,12H

> <INCHI_KEY>
CYKCUAPYWQDIKR-UHFFFAOYSA-N

> <FORMULA>
C9H8N2O

> <MOLECULAR_WEIGHT>
160.1726

> <EXACT_MASS>
160.063662888

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.10212074591461674

> <JCHEM_AVERAGE_POLARIZABILITY>
16.407035930360067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(1H-imidazol-1-yl)phenol

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
1.4328449856666667

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.690219549458892

> <JCHEM_PKA_STRONGEST_BASIC>
6.056861590939196

> <JCHEM_POLAR_SURFACE_AREA>
38.05

> <JCHEM_REFRACTIVITY>
55.9873

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$