58489272
  -OEChem-04162410332D

 20 20  0     0  0  0  0  0  0999 V2000
    2.0000    0.1900    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6900    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6900    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  CHG  3   1  -1   3   1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
58489272

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
155

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAAUAAAADAiBGAAywIBQQACBAiRCQwCCAAAgAgAoiAAAdIoIYCKAkZGAIABgkIAIyAcQgAAOCAAAQAAAACAQAACAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4-methyl-2-nitro-phenyl)ammonium

> <PUBCHEM_IUPAC_CAS_NAME>
(4-methyl-2-nitrophenyl)ammonium

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4-methyl-2-nitrophenyl)azanium

> <PUBCHEM_IUPAC_NAME>
(4-methyl-2-nitrophenyl)azanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4-methyl-2-nitro-phenyl)azanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-methyl-2-nitro-phenyl)ammonium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H8N2O2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
DLURHXYXQYMPLT-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3>
2

> <PUBCHEM_EXACT_MASS>
153.066402534

> <PUBCHEM_MOLECULAR_FORMULA>
C7H9N2O2+

> <PUBCHEM_MOLECULAR_WEIGHT>
153.16

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)[NH3+])[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)[NH3+])[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
73.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
153.066402534

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
5  6  8
5  9  8
6  8  8
7  10  8
7  8  8
9  10  8

$$$$