15950826
  -OEChem-10051722393D

 20 20  0     0  0  0  0  0  0999 V2000
   -3.4458   -1.6298   -0.6699 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.6988    1.6402    0.3262 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3328   -1.4757    1.7545 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6781    0.5100   -1.5637 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4788   -2.2175   -0.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8584    1.1908    1.1912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9687    0.5538    0.0533 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2184    0.7885   -0.4422 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2958   -1.3112    0.5204 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0134    0.0485    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1251    0.8694    0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1234    0.0744   -1.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3190    0.7132    0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1260    0.2454   -0.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0402    0.5065    1.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2936    1.9514    0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0401    0.8079   -1.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4343   -0.8856   -1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6093    0.3635   -1.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0901    0.7576   -1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 13  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  CHG  4   2  -1   3  -1   8   1   9   1
M  END
> <DATABASE_ID>
DB12060

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[O-][N+](=O)C1(CN(C1)C(=O)CBr)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H6BrN3O5/c6-1-4(10)7-2-5(3-7,8(11)12)9(13)14/h1-3H2

> <INCHI_KEY>
JODKFOVZURLVTG-UHFFFAOYSA-N

> <FORMULA>
C5H6BrN3O5

> <MOLECULAR_WEIGHT>
268.023

> <EXACT_MASS>
266.949083

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
18.328707271059745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-bromo-1-(3,3-dinitroazetidin-1-yl)ethan-1-one

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
0.24318237233333323

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.043844020894548

> <JCHEM_POLAR_SURFACE_AREA>
106.59

> <JCHEM_REFRACTIVITY>
44.10100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-bromo-1-(3,3-dinitroazetidin-1-yl)ethanone

> <JCHEM_VEBER_RULE>
0

$$$$