7321
  -OEChem-04262421432D

 18 18  0     0  0  0  0  0  0999 V2000
    5.1350    2.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4030    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.7500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5369    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  CHG  4   1  -1   3  -1   5   1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
7321

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
221

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAAUAAAACAiBEAAwwIBQQACBACRCQwCCAAAgAgAoiAAAdIoIYCKA0dGAIABgkIAIyAcQAAAAAACAAAQAACAAAQAACAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,4-dinitroaniline

> <PUBCHEM_IUPAC_CAS_NAME>
2,4-dinitroaniline

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,4-dinitroaniline

> <PUBCHEM_IUPAC_NAME>
2,4-dinitroaniline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,4-dinitroaniline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2,4-dinitrophenyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2

> <PUBCHEM_IUPAC_INCHIKEY>
LXQOQPGNCGEELI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1

> <PUBCHEM_EXACT_MASS>
183.02800565

> <PUBCHEM_MOLECULAR_FORMULA>
C6H5N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
183.12

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

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

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
183.02800565

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
10  11  8
10  13  8
12  13  8
8  11  8
8  9  8
9  12  8

$$$$