50981
  -OEChem-10051722473D

 36 37  0     1  0  0  0  0  0999 V2000
   -0.6917   -2.5977    1.0104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2900    2.0037    1.3195 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4756    2.5968   -0.7903 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2653   -0.6774   -0.1332 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0681   -0.5414   -0.4730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8415    0.6673    0.0220 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7370    1.7993    0.1549 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2703    0.4149    0.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328   -1.1099   -0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531    1.6216    0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4601    0.0470   -1.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4749    1.2342   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4740   -1.8049    0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062   -1.4254    0.5834 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6672   -0.9048   -0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5319    0.6740   -0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1196   -1.3843   -0.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2141   -0.6130   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6973    0.0815    1.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2615    0.7827    1.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6041   -1.9055   -1.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1311   -1.5204    0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5376    2.0467   -0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0815    2.4037    1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4861   -0.2887   -1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0437    0.3606   -1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9828    2.0860   -0.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0433    0.9719    0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8942   -2.2136    1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066   -2.6289   -0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -0.7060    1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6721   -1.6795   -1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1619   -0.0253   -1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2777   -2.9013    1.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0185   -2.4186   -0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2513   -0.9145   -0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 34  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 16  2  0  0  0  0
  6 18  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  CHG  2   2  -1   7   1
M  END
> <DATABASE_ID>
DB12485

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WVWOOAYQYLJEFD-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$