MSR
  Mrv0541 02241213562D          

 12 13  0  0  0  0            999 V2000
    0.1926   -0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1926    0.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071    1.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071    1.8979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6215    0.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6215   -0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071   -0.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071   -1.4021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5745   -1.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196   -2.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946   -2.6716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2396   -1.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08214

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB08214

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(1H-IMIDAZOL-1-YL)PHENOL

$$$$