6518
  -OEChem-04252420452D

 29 28  0     0  0  0  0  0  0999 V2000
    5.4641   -1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.4641    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4641    3.4641    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.9641   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9641    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641   -2.5981    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.9641    2.5981    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4390   -1.2646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4390   -0.4675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4892    1.2646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4892    0.4675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 18  1  0  0  0  0
  2 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 15  1  0  0  0  0
  3 20  1  0  0  0  0
  4 16  1  0  0  0  0
  4 21  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  1  0  0  0  0
M  CHG  8   5  -1   6  -1   7  -1   8  -1  13   1  14   1  15   1  16   1
M  END
> <PUBCHEM_COMPOUND_CID>
6518

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
311

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjvAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAEAAAADgCggAIAAAAAQAABAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[3-nitrooxy-2,2-bis(nitrooxymethyl)propyl] nitrate

> <PUBCHEM_IUPAC_CAS_NAME>
nitric acid [3-nitrooxy-2,2-bis(nitrooxymethyl)propyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[3-nitrooxy-2,2-bis(nitrooxymethyl)propyl] nitrate

> <PUBCHEM_IUPAC_NAME>
[3-nitrooxy-2,2-bis(nitrooxymethyl)propyl] nitrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[3-nitrooxy-2,2-bis(nitrooxymethyl)propyl] nitrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
nitric acid [3-nitrooxy-2,2-bis(nitrooxymethyl)propyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H8N4O12/c10-6(11)18-1-5(2-19-7(12)13,3-20-8(14)15)4-21-9(16)17/h1-4H2

> <PUBCHEM_IUPAC_INCHIKEY>
TZRXHJWUDPFEEY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
316.01387170

> <PUBCHEM_MOLECULAR_FORMULA>
C5H8N4O12

> <PUBCHEM_MOLECULAR_WEIGHT>
316.14

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

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

> <PUBCHEM_CACTVS_TPSA>
220

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
316.01387170

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$