61172
  -OEChem-05042421242D

  9  8  0     0  0  0  0  0  0999 V2000
    2.0000    0.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  CHG  4   1  -1   2  -1   5   1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
61172

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
74.8

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQADOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAFAAEAAAAAAAAAAQBAAAQQAABAAAAAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
dinitromethane

> <PUBCHEM_IUPAC_CAS_NAME>
dinitromethane

> <PUBCHEM_IUPAC_NAME_MARKUP>
dinitromethane

> <PUBCHEM_IUPAC_NAME>
dinitromethane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
dinitromethane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
dinitromethane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/CH2N2O4/c4-2(5)1-3(6)7/h1H2

> <PUBCHEM_IUPAC_INCHIKEY>
WINNISSSXBRWMA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.1

> <PUBCHEM_EXACT_MASS>
106.00145655

> <PUBCHEM_MOLECULAR_FORMULA>
CH2N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
106.04

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

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

> <PUBCHEM_CACTVS_TPSA>
91.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
106.00145655

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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

$$$$