4510
 OpenBabel05082101102D

 20 19  0  0  0  0  0  0  0  0999 V2000
    6.3301    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    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
    8.0622    1.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    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
    5.4641    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4 10  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 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
M  CHG  6   4  -1   6  -1   7  -1  10   1  11   1  12   1
M  END
>  <PUBCHEM_COMPOUND_CID>
4510

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
219

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBDPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAEAAAACBSggAIAAAAAQAABAAAAAQAAAAAAAAAAAAAAAAABAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3-dinitrooxypropyl nitrate

>  <PUBCHEM_IUPAC_CAS_NAME>
nitric acid 1,3-dinitrooxypropan-2-yl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1,3-dinitrooxypropan-2-yl nitrate

>  <PUBCHEM_IUPAC_NAME>
1,3-dinitrooxypropan-2-yl nitrate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-dinitrooxypropan-2-yl nitrate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
nitric acid 2,3-dinitrooxypropyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2

>  <PUBCHEM_IUPAC_INCHIKEY>
SNIOPGDIGTZGOP-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.6

>  <PUBCHEM_EXACT_MASS>
227.002579

>  <PUBCHEM_MOLECULAR_FORMULA>
C3H5N3O9

>  <PUBCHEM_MOLECULAR_WEIGHT>
227.09

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

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

>  <PUBCHEM_CACTVS_TPSA>
165

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
227.002579

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <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

$$$$
