51656408
  -OEChem-05102421592D

 20 20  0     0  0  0  0  0  0999 V2000
    2.5369   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.9050    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1350    2.4050    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4030    2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0950    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.9050    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0950    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -1.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 20  1  0  0  0  0
  2 10  1  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  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  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
M  CHG  5   2  -1   3  -1   5  -1   7   1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
51656408

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
259

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAECAAADAyhmAIwxoAQQgCBAiRCQwCCAAAgIgAgiAAFbIoKNyKA0dOAcABlwFEI2AewwCAOAEAAQAQIEAAAgACACBAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(hydroxymethyl)-4,6-dinitro-phenolate

> <PUBCHEM_IUPAC_CAS_NAME>
2-(hydroxymethyl)-4,6-dinitrophenolate

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(hydroxymethyl)-4,6-dinitrophenolate

> <PUBCHEM_IUPAC_NAME>
2-(hydroxymethyl)-4,6-dinitrophenolate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(hydroxymethyl)-4,6-dinitro-phenolate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylol-4,6-dinitro-phenolate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H6N2O6/c10-3-4-1-5(8(12)13)2-6(7(4)11)9(14)15/h1-2,10-11H,3H2/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
FAGQEAMUOCVOIY-UHFFFAOYSA-M

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
213.01476088

> <PUBCHEM_MOLECULAR_FORMULA>
C7H5N2O6-

> <PUBCHEM_MOLECULAR_WEIGHT>
213.12

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(C=C(C(=C1CO)[O-])[N+](=O)[O-])[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C=C(C(=C1CO)[O-])[N+](=O)[O-])[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
135

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
213.01476088

> <PUBCHEM_TOTAL_CHARGE>
-1

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$