9237
  -OEChem-04182409572D

 20 21  0     0  0  0  0  0  0999 V2000
    3.9735    0.1047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7147   -0.8613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6030    1.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7369    0.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725   -0.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3420   -1.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1137   -1.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057    0.0752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4142   -0.7168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1940    0.6539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4322    1.4932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1847    1.6678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3397    2.0146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7636   -1.6766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5765   -2.0272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7076   -1.5479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9187   -1.9586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5674    0.1844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -0.5819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9237

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
61.5

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjAAAAAAAAAAAAAAAAAAAAAAAAAAAsWLAAAAAAAAAAAAAAHAAAAAAAAADBAAQAAAMAAAAAAAAAAAAAAAAAAAAAAAAIAAAAQAAAAAAQAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,4-diazabicyclo[2.2.2]octane

> <PUBCHEM_IUPAC_CAS_NAME>
1,4-diazabicyclo[2.2.2]octane

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,4-diazabicyclo[2.2.2]octane

> <PUBCHEM_IUPAC_NAME>
1,4-diazabicyclo[2.2.2]octane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,4-diazabicyclo[2.2.2]octane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,4-diazabicyclo[2.2.2]octane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H12N2/c1-2-8-5-3-7(1)4-6-8/h1-6H2

> <PUBCHEM_IUPAC_INCHIKEY>
IMNIMPAHZVJRPE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.2

> <PUBCHEM_EXACT_MASS>
112.100048391

> <PUBCHEM_MOLECULAR_FORMULA>
C6H12N2

> <PUBCHEM_MOLECULAR_WEIGHT>
112.17

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN2CCN1CC2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN2CCN1CC2

> <PUBCHEM_CACTVS_TPSA>
6.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
112.100048391

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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

$$$$