6883
 OpenBabel05082101102D

 24 25  0  0  1  0  0  0  0  0999 V2000
    3.9563    0.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8536   -0.8012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473   -1.7566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1642    1.7588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3601   -2.9155    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4534    2.9155    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.8106    1.2207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -1.9645    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.1427    1.9650    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.9074   -0.4965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9074    0.5035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9563   -0.8055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8536    0.8083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3685    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4372    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9084   -1.3465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9084    1.3535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439   -0.9025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4661    0.9045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9078    0.4184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9078   -0.4113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8980   -0.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8980    0.4183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  1  0  0  0
 12 14  1  0  0  0  0
 12 18  1  1  0  0  0
 13  3  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  6  0  0  0
 14  4  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  1  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  CHG  4   5  -1   7  -1   9   1  10   1
M  END
>  <PUBCHEM_COMPOUND_CID>
6883

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
268

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjPAAAAAAAAAAAAAAAAAAAASJAAAAAAAAAAAASAAAAAAAAGgAEAAAACBSggAIAAAAARAABAAAAAQAAAAAAAAAAAAAAAAABAAIAAAACAAAFAAACAAHAYAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,3aS,6R,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate

>  <PUBCHEM_IUPAC_CAS_NAME>
nitric acid [(3S,3aS,6R,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[(3<I>S</I>,3<I>a</I><I>S</I>,6<I>R</I>,6<I>a</I><I>S</I>)-3-nitrooxy-2,3,3<I>a</I>,5,6,6<I>a</I>-hexahydrofuro[3,2-b]furan-6-yl] nitrate

>  <PUBCHEM_IUPAC_NAME>
[(3S,3aS,6R,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,3aS,6R,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
nitric acid [(3S,3aS,6R,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H8N2O8/c9-7(10)15-3-1-13-6-4(16-8(11)12)2-14-5(3)6/h3-6H,1-2H2/t3-,4+,5-,6-/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
MOYKHGMNXAOIAT-JGWLITMVSA-N

>  <PUBCHEM_XLOGP3>
1.3

>  <PUBCHEM_EXACT_MASS>
236.028065

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H8N2O8

>  <PUBCHEM_MOLECULAR_WEIGHT>
236.14

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C2C(O1)C(CO2)O[N+](=O)[O-])O[N+](=O)[O-]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H]([C@@H]2[C@H](O1)[C@H](CO2)O[N+](=O)[O-])O[N+](=O)[O-]

>  <PUBCHEM_CACTVS_TPSA>
129

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
236.028065

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <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

>  <PUBCHEM_BONDANNOTATIONS>
11  17  5
12  18  5
13  3  5
14  4  6

$$$$
