22933
  -OEChem-11232513082D

 17 16  0     1  0  0  0  0  0999 V2000
    6.3301    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 N   0  3  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
    5.4641   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  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
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  CHG  4   3  -1   5  -1   7   1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
22933

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
147

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBDOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAEAAAACBSggAICAAAAQAABAAAAAQAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1-methyl-2-nitrooxy-ethyl) nitrate

> <PUBCHEM_IUPAC_CAS_NAME>
nitric acid 1-nitrooxypropan-2-yl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-nitrooxypropan-2-yl nitrate

> <PUBCHEM_IUPAC_NAME>
1-nitrooxypropan-2-yl nitrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-nitrooxypropan-2-yl nitrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
nitric acid (1-methyl-2-nitrooxy-ethyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H6N2O6/c1-3(11-5(8)9)2-10-4(6)7/h3H,2H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
PSXCGTLGGVDWFU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
166.02258592

> <PUBCHEM_MOLECULAR_FORMULA>
C3H6N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
166.09

> <PUBCHEM_SMILES>
CC(CO[N+](=O)[O-])O[N+](=O)[O-]

> <PUBCHEM_CONNECTIVITY_SMILES>
CC(CO[N+](=O)[O-])O[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
166.02258592

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
9  11  3

$$$$
