7492
  -OEChem-05072416112D

 16 16  0     0  0  0  0  0  0999 V2000
    3.7320    2.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8100    0.0000 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 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  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
> <PUBCHEM_COMPOUND_CID>
7492

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
165

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAAEAAAACAiBEAAwwIAQQACBACRCQwCCAAAgAgAoiAAAZIoIICKAkZGAIABggAAIyAcQAAAAAACAAAAAAAAAAQAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,4-dinitrobenzene

> <PUBCHEM_IUPAC_CAS_NAME>
1,4-dinitrobenzene

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,4-dinitrobenzene

> <PUBCHEM_IUPAC_NAME>
1,4-dinitrobenzene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,4-dinitrobenzene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,4-dinitrobenzene

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

> <PUBCHEM_IUPAC_INCHIKEY>
FYFDQJRXFWGIBS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.5

> <PUBCHEM_EXACT_MASS>
168.01710661

> <PUBCHEM_MOLECULAR_FORMULA>
C6H4N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
168.11

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

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

> <PUBCHEM_CACTVS_TPSA>
91.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
168.01710661

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
7  11  8
7  9  8
8  10  8
8  12  8
9  10  8

$$$$