Mrv1652306231722402D          

 18 19  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.7445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231   -2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362   -3.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208   -3.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0339   -3.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8186   -3.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9901   -2.4922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3770   -1.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924   -2.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5485   -1.1332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8810   -2.7050    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0525   -1.8980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4941   -3.2570    0.0000 O   0  5  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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  CHG  2  16   1  18  -1
M  END
> <DATABASE_ID>
DB13350

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C(\C=C\C2=CC=NC(N)=N2)=NC=C1[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H10N6O2/c1-15-8(13-6-9(15)16(17)18)3-2-7-4-5-12-10(11)14-7/h2-6H,1H3,(H2,11,12,14)/b3-2+

> <INCHI_KEY>
LHIALLMPKJMSIQ-NSCUHMNNSA-N

> <FORMULA>
C10H10N6O2

> <MOLECULAR_WEIGHT>
246.23

> <EXACT_MASS>
246.086523586

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
23.999180393108823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(E)-2-(1-methyl-5-nitro-1H-imidazol-2-yl)ethenyl]pyrimidin-2-amine

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
0.8329345776666666

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.588569642046068

> <JCHEM_PKA_STRONGEST_BASIC>
4.060163271322206

> <JCHEM_POLAR_SURFACE_AREA>
112.76000000000002

> <JCHEM_REFRACTIVITY>
65.2038

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
azanidazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13350

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Azanidazole

> <SYNONYMS>
Azanidazole

$$$$