7452
  -OEChem-02132012503D

 16 16  0     0  0  0  0  0  0999 V2000
   -3.5133    0.0446   -0.0004 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5130    0.0451   -0.0012 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4161   -1.8568   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166   -1.8568    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4382   -0.6023   -0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4382   -0.6023   -0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2082    0.1075    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078    0.1070    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -0.5903    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2078    1.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    1.5020    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    2.1997    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -1.6778    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1293    2.0792   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1295    2.0785    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    3.2859   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  CHG  4   1  -1   2  -1   5   1   6   1
M  END
> <DATABASE_ID>
DB02680

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$