Mrv1909 02122004372D          

 14 14  0  0  0  0            999 V2000
   -1.0718    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.4438    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.8563    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0718    1.0313    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0718    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.6187    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  5  9  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  3 12  1  0  0  0  0
M  CHG  4   9   1  11  -1  12   1  14  -1
M  END
> <DATABASE_ID>
DB02105

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC(=CC(=C1O)[N+]([O-])=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H4N2O6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,9-10H

> <INCHI_KEY>
VDCDWNDTNSWDFJ-UHFFFAOYSA-N

> <FORMULA>
C6H4N2O6

> <MOLECULAR_WEIGHT>
200.1058

> <EXACT_MASS>
200.00693587

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9971690861767296

> <JCHEM_AVERAGE_POLARIZABILITY>
15.476787618356692

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-dinitrobenzene-1,2-diol

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
1.2460835513333333

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.326598664632167

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.885000549553116

> <JCHEM_PKA_STRONGEST_BASIC>
-6.573706272814434

> <JCHEM_POLAR_SURFACE_AREA>
126.74000000000001

> <JCHEM_REFRACTIVITY>
42.66080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-D-glucose 6-phosphate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02105

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01233

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,5-Dinitrocatechol

$$$$