46158
  -OEChem-04262408302D

 27 26  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
    2.0005    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
    1.4030    2.5000    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
    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
    2.8665    7.5369    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
    1.4636    6.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    7.5739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3105    6.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1765    7.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4035    7.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5566    8.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  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 12  1  0  0  0  0
  8 16  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 11  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  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>
46158

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
247

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAUAAAADAyBmAQyxoBQQACBAiRCQwCCAAAgIgAgiIAFbIoKJiKA0dOAMABkwFEIyAewwCAOAEAAQAQIEAAAgACACBAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methylammonium;2-methyl-4,6-dinitro-phenolate

> <PUBCHEM_IUPAC_CAS_NAME>
methylammonium;2-methyl-4,6-dinitrophenolate

> <PUBCHEM_IUPAC_NAME_MARKUP>
methylazanium;2-methyl-4,6-dinitrophenolate

> <PUBCHEM_IUPAC_NAME>
methylazanium;2-methyl-4,6-dinitrophenolate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methylazanium;2-methyl-4,6-dinitro-phenolate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
methylammonium;2-methyl-4,6-dinitro-phenolate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H6N2O5.CH5N/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14;1-2/h2-3,10H,1H3;2H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
TXDNNUKYTGLQBE-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
229.06987046

> <PUBCHEM_MOLECULAR_FORMULA>
C8H11N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
229.19

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

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

> <PUBCHEM_CACTVS_TPSA>
142

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
229.06987046

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

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

$$$$