12665
  -OEChem-11232504102D

 16 16  0     0  0  0  0  0  0999 V2000
    2.0000   -0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  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
M  END
> <PUBCHEM_COMPOUND_CID>
12665

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
80.1

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiIAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHgAQAAAACADBgAQAAALAAAAIAAEQEAAAAAAAAAAAAIEIAAAAABIAgAAEAAAAFgCAAAAYAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
piperidin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-piperidinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
piperidin-2-one

> <PUBCHEM_IUPAC_NAME>
piperidin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
piperidin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-piperidone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H9NO/c7-5-3-1-2-4-6-5/h1-4H2,(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
XUWHAWMETYGRKB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-0.5

> <PUBCHEM_EXACT_MASS>
99.068413911

> <PUBCHEM_MOLECULAR_FORMULA>
C5H9NO

> <PUBCHEM_MOLECULAR_WEIGHT>
99.13

> <PUBCHEM_SMILES>
C1CCNC(=O)C1

> <PUBCHEM_CONNECTIVITY_SMILES>
C1CCNC(=O)C1

> <PUBCHEM_CACTVS_TPSA>
29.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
99.068413911

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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

$$$$
