11732527
  -OEChem-05132423362D

 30 34  0     0  0  0  0  0  0999 V2000
    3.2247   -2.5176    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071    1.8285    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1213   -2.5176    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.2070    0.0555    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0873   -2.2587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2070   -0.9446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5150    1.9612    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.4190    2.5176    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5730   -1.3106    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.1730    1.0215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3410    2.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0730   -0.4445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659   -1.5517    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.9659    0.8626    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.3801   -1.5516    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0730   -0.4445    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.1730    1.0215    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1602    1.5516    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0730   -0.4445    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6730   -0.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730    0.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6730   -0.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0730   -0.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6730    0.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0730    0.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0730   -0.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0730    0.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5114    0.9939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8 18  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 19  2  0  0  0  0
 13 20  2  0  0  0  0
 14 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  1  0  0  0  0
 24 28  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  CHG  8   1  -1   3  -1   4  -1   5  -1   9  -1  10  -1  11  -1  15   1
M  CHG  6  16   1  17   1  18   1  19   1  20   1  21   1
M  END
> <PUBCHEM_COMPOUND_CID>
11732527

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
940

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBzvAAAAAAAAAAAAAAAAABgwAAAAAAAAAAAAAAAAAAAAAAAHAAEAAAADYiBAAAAAAAQQAABAAAAAwAAAAAAAAAgAAAAAAAAQAIAwAAAAAAAAAAAAAEQgIAOgAAAAAAAAACQAQCACCQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,2,3,4,5,6,7-heptanitrocubane

> <PUBCHEM_IUPAC_CAS_NAME>
1,2,3,4,5,6,7-heptanitrocubane

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,2,3,4,5,6,7-heptanitrocubane

> <PUBCHEM_IUPAC_NAME>
1,2,3,4,5,6,7-heptanitrocubane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,2,3,4,5,6,7-heptanitrocubane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,2,3,4,5,6,7-heptanitrocubane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8HN7O14/c16-9(17)2-1-3(10(18)19)5(2,12(22)23)8(15(28)29)6(2,13(24)25)4(1,11(20)21)7(3,8)14(26)27/h1H

> <PUBCHEM_IUPAC_INCHIKEY>
GUPWSTKEIMSQHI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-3

> <PUBCHEM_EXACT_MASS>
418.95814773

> <PUBCHEM_MOLECULAR_FORMULA>
C8HN7O14

> <PUBCHEM_MOLECULAR_WEIGHT>
419.13

> <PUBCHEM_OPENEYE_CAN_SMILES>
C12C3(C4(C1(C5(C2(C3(C45[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C12C3(C4(C1(C5(C2(C3(C45[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
321

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.95814773

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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

$$$$