549337
  -OEChem-05072406372D

 17 18  0     1  0  0  0  0  0999 V2000
    2.0000   -1.0109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7139   -0.2982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7139    0.7018    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6650    1.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7056    0.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6650   -0.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2528    0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7056   -0.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6182    1.3144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2019    1.3209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4128    1.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7074    1.3260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856    0.7068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4128   -1.1736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2019   -0.9172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7135   -0.2130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7135    0.6167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
549337

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
133

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiIAAAAAAAAAAAAAAAAABYAWAAAAAAAAAABYAAAAAAAAAAHgAAAAAACCjBgAQAAAMAAAAIAAEQEAAAAAAAAAAAAAEIAAAAABoAgAAEAAAABgCAAAEYCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-azabicyclo[3.2.0]heptan-7-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-azabicyclo[3.2.0]heptan-7-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-azabicyclo[3.2.0]heptan-7-one

> <PUBCHEM_IUPAC_NAME>
1-azabicyclo[3.2.0]heptan-7-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-azabicyclo[3.2.0]heptan-7-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-azabicyclo[3.2.0]heptan-7-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H9NO/c8-6-4-5-2-1-3-7(5)6/h5H,1-4H2

> <PUBCHEM_IUPAC_INCHIKEY>
INAHHIFQCVEWPW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0

> <PUBCHEM_EXACT_MASS>
111.068413911

> <PUBCHEM_MOLECULAR_FORMULA>
C6H9NO

> <PUBCHEM_MOLECULAR_WEIGHT>
111.14

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC2CC(=O)N2C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC2CC(=O)N2C1

> <PUBCHEM_CACTVS_TPSA>
20.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
111.068413911

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3  4  3

$$$$