2450
  -OEChem-01171812123D

 15 14  0     0  0  0  0  0  0999 V2000
    0.4050    1.3855    1.6974 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1533   -2.2559   -0.3107 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5172    0.4205   -0.4290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1309   -0.3082    0.3605 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4506    1.1254   -1.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2449    0.3338   -0.2208 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.2008    0.1156    0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3744   -1.3157    0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758    0.4991   -0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2994   -1.5592    1.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933   -1.4735    1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786   -0.1691   -1.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0232    1.5226   -1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859   -2.2108   -0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917    1.0129    0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  CHG  2   4  -1   6   1
M  END
> <DATABASE_ID>
DB13960

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H6BrNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2

> <INCHI_KEY>
LVDKZNITIUWNER-UHFFFAOYSA-N

> <FORMULA>
C3H6BrNO4

> <MOLECULAR_WEIGHT>
199.988

> <EXACT_MASS>
198.948020332

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
13.172889510746417

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-bromo-2-nitropropane-1,3-diol

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
-0.18574076399999992

> <ALOGPS_LOGS>
-1.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.265651402507846

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.552130642868114

> <JCHEM_PKA_STRONGEST_BASIC>
-3.737827536706061

> <JCHEM_POLAR_SURFACE_AREA>
83.6

> <JCHEM_REFRACTIVITY>
31.6597

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bronopol

> <JCHEM_VEBER_RULE>
0

$$$$