95508
  -OEChem-05011813063D

 11 10  0     1  0  0  0  0  0999 V2000
    0.5435    1.9732    0.0512 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.5416   -0.5428    0.1306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9596   -0.4738    0.9050 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4371   -0.0817   -1.1956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1602   -0.1745    0.0084 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.2535    0.0911    0.4326 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2183   -0.7915   -0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3314   -0.0287    1.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9952   -1.8534   -0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020   -0.5966   -1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5650   -0.7559    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <DATABASE_ID>
DBMET02073

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]C(Br)(CO)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H4BrNO3/c3-2(1-5)4(6)7/h2,5H,1H2

> <INCHI_KEY>
OGGHUMVMTWCANK-UHFFFAOYSA-N

> <FORMULA>
C2H4BrNO3

> <MOLECULAR_WEIGHT>
169.962

> <EXACT_MASS>
168.937456

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
10.486601888126224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-bromo-2-nitroethan-1-ol

> <ALOGPS_LOGP>
0.20

> <JCHEM_LOGP>
0.0448507706666665

> <ALOGPS_LOGS>
-1.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.91816873543858

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.597221097858791

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6176740820011597

> <JCHEM_POLAR_SURFACE_AREA>
63.37

> <JCHEM_REFRACTIVITY>
25.2598

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-bromo-2-nitroethanol

> <JCHEM_VEBER_RULE>
0

$$$$