Mrv1652310201622412D          

 14 14  0  0  0  0            999 V2000
   -0.6865   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -2.0248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859   -2.0248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   -1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7791   -1.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1916   -1.7472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396   -2.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8111   -3.1673    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5957   -3.4222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1980   -3.7193    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4569   -1.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  4 14  1  0  0  0  0
M  CHG  2  11   1  13  -1
M  END
> <DATABASE_ID>
DB11716

> <DATABASE_NAME>
drugbank

> <SMILES>
COCC(O)CN1C=CN=C1[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H11N3O4/c1-14-5-6(11)4-9-3-2-8-7(9)10(12)13/h2-3,6,11H,4-5H2,1H3

> <INCHI_KEY>
OBBCSXFCDPPXOL-UHFFFAOYSA-N

> <FORMULA>
C7H11N3O4

> <MOLECULAR_WEIGHT>
201.182

> <EXACT_MASS>
201.074955846

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
18.582247803003632

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methoxy-3-(2-nitro-1H-imidazol-1-yl)propan-2-ol

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
0.025375602666666733

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.967097806402617

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9396810797417094

> <JCHEM_POLAR_SURFACE_AREA>
90.42

> <JCHEM_REFRACTIVITY>
46.7093

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
misonidazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11716

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Misonidazole

> <SYNONYMS>
Misonidazole

$$$$