Mrv1909 07191918052D          

 13 13  0  0  0  0            999 V2000
   -0.6051    0.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7767    1.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5143    0.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0505   -1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4343   -0.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8468    0.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2593   -0.5429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794    0.2416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8468    1.5515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5613    1.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2850   -1.9640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1323    1.9640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5613    1.9640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  1  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  2  1  0  0  0  0
 11  4  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02624

> <DATABASE_NAME>
drugbank

> <SMILES>
OCCN1C(CO)=NC=C1N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H9N3O4/c10-2-1-8-5(4-11)7-3-6(8)9(12)13/h3,10-11H,1-2,4H2

> <INCHI_KEY>
AEHPOYAOLCAMIU-UHFFFAOYSA-N

> <FORMULA>
C6H9N3O4

> <MOLECULAR_WEIGHT>
187.155

> <EXACT_MASS>
187.059305782

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.757557283278125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-(hydroxymethyl)-5-nitro-1H-imidazol-1-yl]ethan-1-ol

> <ALOGPS_LOGP>
-0.97

> <JCHEM_LOGP>
-1.2765582706666667

> <ALOGPS_LOGS>
-1.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.433039424979654

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.77478807482718

> <JCHEM_PKA_STRONGEST_BASIC>
1.2692304554307712

> <JCHEM_POLAR_SURFACE_AREA>
104.1

> <JCHEM_REFRACTIVITY>
42.92269999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxymetronidazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02624

> <NAME>
2-hydroxymetronidazole

> <UNII>
7RUI9488IL

$$$$