18117
  -OEChem-11232513052D

 24 23  0     0  0  0  0  0  0999 V2000
    0.5369    3.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1350    4.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4030    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8671    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.0010    1.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4335    7.0369    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4030    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705    7.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966    6.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1235    7.5739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7435    6.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
M  CHG  6   1  -1   2  -1   4  -1   6   1   7   1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
18117

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
245

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAUAAAADAyBmAAyxoAQQACBAiRCQwCCAAAgIgAgiAAFbIoKJiKA0dOAMABkwFEIyAewwCAOAEAAQAQIEAAAgACACBAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ammonium 2-methyl-4,6-dinitro-phenolate

> <PUBCHEM_IUPAC_CAS_NAME>
ammonium 2-methyl-4,6-dinitrophenolate

> <PUBCHEM_IUPAC_NAME_MARKUP>
azanium 2-methyl-4,6-dinitrophenolate

> <PUBCHEM_IUPAC_NAME>
azanium 2-methyl-4,6-dinitrophenolate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
azanium 2-methyl-4,6-dinitro-phenolate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ammonium 2-methyl-4,6-dinitro-phenolate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H6N2O5.H3N/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14;/h2-3,10H,1H3;1H3

> <PUBCHEM_IUPAC_INCHIKEY>
QOHVLZBCVSJGFV-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
215.05422040

> <PUBCHEM_MOLECULAR_FORMULA>
C7H9N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
215.16

> <PUBCHEM_SMILES>
CC1=CC(=CC(=C1[O-])[N+](=O)[O-])[N+](=O)[O-].[NH4+]

> <PUBCHEM_CONNECTIVITY_SMILES>
CC1=CC(=CC(=C1[O-])[N+](=O)[O-])[N+](=O)[O-].[NH4+]

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
215.05422040

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  14  8
11  13  8
11  14  8
9  12  8
9  13  8

$$$$
