26105
  -OEChem-10051722333D

 25 25  0     1  0  0  0  0  0999 V2000
    1.1824   -2.0905    1.0078 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1317    0.7071   -0.2636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2124    2.5645    0.0090 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1889    1.9240    0.5858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8683   -0.6625   -0.4307 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9377   -0.1479    0.1244 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3599    1.6502    0.1962 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5627   -0.5141   -0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4138   -0.7559    0.5530 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8992   -0.6042    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7174    0.3161   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5628   -1.8213   -0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8481   -1.4799   -0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5055    0.9144   -0.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8004   -1.2650   -1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7295    0.4637   -1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1260   -0.0733    1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2128   -1.3529   -0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4902   -0.7697    1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1152   -2.7570   -0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7210   -2.2246    1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7133   -2.1254   -0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260    1.9317   -0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    0.2113   -1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1126    0.8070    0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 21  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 11  2  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <DATABASE_ID>
DB11716

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$