132317227
  -OEChem-06192423272D

 27 27  0     0  0  0  0  0  0999 V2000
    5.5981    1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    2.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    1.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -0.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    0.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -0.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -0.9630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -0.7360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317227

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
258

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHgAQAAAADIjBgAQCAAPAAACIACFSEACAAAAAAAAIAICIAEAAQAAAACAUAAAAFgCAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5,5-dimethyl-4-prop-2-enoyl-piperazin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
5,5-dimethyl-4-(1-oxoprop-2-enyl)-2-piperazinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
5,5-dimethyl-4-prop-2-enoylpiperazin-2-one

> <PUBCHEM_IUPAC_NAME>
5,5-dimethyl-4-prop-2-enoylpiperazin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5,5-dimethyl-4-prop-2-enoyl-piperazin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-acryloyl-5,5-dimethyl-piperazin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H14N2O2/c1-4-8(13)11-5-7(12)10-6-9(11,2)3/h4H,1,5-6H2,2-3H3,(H,10,12)

> <PUBCHEM_IUPAC_INCHIKEY>
CPKNHPKNNWFDHU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.1

> <PUBCHEM_EXACT_MASS>
182.105527694

> <PUBCHEM_MOLECULAR_FORMULA>
C9H14N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
182.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CNC(=O)CN1C(=O)C=C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CNC(=O)CN1C(=O)C=C)C

> <PUBCHEM_CACTVS_TPSA>
49.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
182.105527694

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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

$$$$
