Mrv1533004261507012D          

 18 19  0  0  0  0            999 V2000
    1.5356    8.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    7.2402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    8.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    8.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    4.7652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    4.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    3.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    3.4956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    4.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743    4.5352    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.3874    3.9832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9458    5.3422    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1067    5.5902    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
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  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
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  CHG  2  15   1  17  -1
M  END
> <DATABASE_ID>
DB12485

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(CN1C=CN=C1[N+]([O-])=O)CN1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N4O3/c16-10(8-13-5-2-1-3-6-13)9-14-7-4-12-11(14)15(17)18/h4,7,10,16H,1-3,5-6,8-9H2

> <INCHI_KEY>
WVWOOAYQYLJEFD-UHFFFAOYSA-N

> <FORMULA>
C11H18N4O3

> <MOLECULAR_WEIGHT>
254.29

> <EXACT_MASS>
254.137890456

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
25.315420872049348

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
0.9413617650000006

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.385208013427256

> <JCHEM_PKA_STRONGEST_BASIC>
8.762944567125505

> <JCHEM_POLAR_SURFACE_AREA>
84.43

> <JCHEM_REFRACTIVITY>
65.82690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pimonidazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12485

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Pimonidazole

> <SYNONYMS>
Pimonidazole

$$$$