27661
 OpenBabel05082101102D

 22 23  0  0  1  0  0  0  0  0999 V2000
    3.9563   -1.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8536    0.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    1.2421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1642   -2.2732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3601    2.4011    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    1.4500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.9074   -0.0180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9074   -1.0180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9563    0.2910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8536   -1.3227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3685   -0.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4372   -0.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9084    0.8320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9084   -1.8680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439    0.3880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4661   -1.4189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9078   -0.1031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9078   -0.9328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8980   -0.9327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8980   -0.1032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7709   -2.4011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  6  0  0  0
  9 11  1  0  0  0  0
  9 15  1  6  0  0  0
 10  3  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  6  0  0  0
 11  4  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  1  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  CHG  2   5  -1   7   1
M  END
>  <PUBCHEM_COMPOUND_CID>
27661

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
216

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOAAAAAAAAAAAAAAAAAAAASJAAAAAAAAAAAASAAAAAAAAGgAECAAACBSggAIAAAAARgABAAAAAQAAAAAAAAAAAAAAAAABEAIAAAACQAAFAAADAAHAYAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

>  <PUBCHEM_IUPAC_CAS_NAME>
nitric acid [(3S,3aR,6R,6aS)-3-hydroxy-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>R</I>,6<I>R</I>,6<I>a</I><I>S</I>)-3-hydroxy-2,3,3<I>a</I>,5,6,6<I>a</I>-hexahydrofuro[3,2-b]furan-6-yl] nitrate

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H9NO6/c8-3-1-11-6-4(13-7(9)10)2-12-5(3)6/h3-6,8H,1-2H2/t3-,4+,5+,6+/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
YWXYYJSYQOXTPL-SLPGGIOYSA-N

>  <PUBCHEM_XLOGP3>
-0.4

>  <PUBCHEM_EXACT_MASS>
191.042987

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H9NO6

>  <PUBCHEM_MOLECULAR_WEIGHT>
191.14

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

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

>  <PUBCHEM_CACTVS_TPSA>
93.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
191.042987

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
10  3  5
11  4  6
8  14  6
9  15  6

$$$$
