40818
 OpenBabel05082101102D

 14 13  0  0  0  0  0  0  0  0999 V2000
    3.7320    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    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
    8.0622   -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    1.2500    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
    7.1962    0.2500    0.0000 N   0  3  0  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    0.2500    0.0000 C   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
    4.9966   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.7249    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  8  1  0  0  0  0
  5  7  2  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
M  CHG  4   3  -1   4  -1   7   1   8   1
M  END
>  <PUBCHEM_COMPOUND_CID>
40818

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
107

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBDOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAEAAAAAACggAIAAAAAQAABAAAAAQAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-nitrooxyethyl nitrate

>  <PUBCHEM_IUPAC_CAS_NAME>
nitric acid 2-nitrooxyethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-nitrooxyethyl nitrate

>  <PUBCHEM_IUPAC_NAME>
2-nitrooxyethyl nitrate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-nitrooxyethyl nitrate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
nitric acid 2-nitrooxyethyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C2H4N2O6/c5-3(6)9-1-2-10-4(7)8/h1-2H2

>  <PUBCHEM_IUPAC_INCHIKEY>
UQXKXGWGFRWILX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.8

>  <PUBCHEM_EXACT_MASS>
152.006936

>  <PUBCHEM_MOLECULAR_FORMULA>
C2H4N2O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
152.06

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

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

>  <PUBCHEM_CACTVS_TPSA>
110

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.006936

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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

$$$$
