Mrv1909 02132017502D          

 12 12  0  0  0  0            999 V2000
   -0.7146    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    1.4439    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.8564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8564    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7146   -1.0313    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4291   -0.6188    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7146   -1.8564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  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  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  CHG  4   7   1   9  -1  10   1  11  -1
M  END
> <DATABASE_ID>
DB02680

> <DATABASE_NAME>
drugbank

> <SMILES>
[O-][N+](=O)C1=CC(=CC=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H4N2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H

> <INCHI_KEY>
WDCYWAQPCXBPJA-UHFFFAOYSA-N

> <FORMULA>
C6H4N2O4

> <MOLECULAR_WEIGHT>
168.107

> <EXACT_MASS>
168.017106626

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
13.680953059098147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-dinitrobenzene

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
1.8532141946666667

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
86.28

> <JCHEM_REFRACTIVITY>
38.699000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-3-phenyllactic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02680

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02350

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,3-Dinitrobenzene

> <SYNONYMS>
1,3-dinitro-benzene; 2,4-Dinitrobenzene; m-Dinitrobenzene; m-DNB; meta-Dinitrobenzene

$$$$