9237
  -OEChem-05251312462D

 20 21  0     0  0  0  0  0  0999 V2000
    4.2320   -0.6573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4909    0.3086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2543    1.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0640   -1.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3228   -0.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1203    1.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7020    1.8718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8571    2.2186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7294   -0.2335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4523   -1.0818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9141   -0.6366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5349    0.1324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8520   -1.9987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6553   -1.6025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -1.9673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100   -2.1942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9495    1.6972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7114    0.8578    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  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  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>
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>
112.100048

> <PUBCHEM_MOLECULAR_FORMULA>
C6H12N2

> <PUBCHEM_MOLECULAR_WEIGHT>
112.17288

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN2CCN1CC2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN2CCN1CC2

> <PUBCHEM_CACTVS_TPSA>
6.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
112.100048

> <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

$$$$