66645399
  -OEChem-05102422292D

 31 32  0     0  0  0  0  0  0999 V2000
    2.0000   -0.8100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    2.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    2.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    2.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4081    3.0930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611    2.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2181    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66645399

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
311

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIQAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHwIQAAAADIrBkCwywIPAAACIACVSUACCAAAhBwAIiICIZogIYCLBk7HUIAhglgDIyAcQAAAAAAAAAAAAABAAAAAAAAAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2-chloro-5-fluoro-phenyl)-5,5-dimethyl-piperazin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2-chloro-5-fluorophenyl)-5,5-dimethyl-2-piperazinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2-chloro-5-fluorophenyl)-5,5-dimethylpiperazin-2-one

> <PUBCHEM_IUPAC_NAME>
1-(2-chloro-5-fluorophenyl)-5,5-dimethylpiperazin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2-chloranyl-5-fluoranyl-phenyl)-5,5-dimethyl-piperazin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2-chloro-5-fluoro-phenyl)-5,5-dimethyl-piperazin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H14ClFN2O/c1-12(2)7-16(11(17)6-15-12)10-5-8(14)3-4-9(10)13/h3-5,15H,6-7H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
GPTHVWQGDKLBCS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
256.0778689

> <PUBCHEM_MOLECULAR_FORMULA>
C12H14ClFN2O

> <PUBCHEM_MOLECULAR_WEIGHT>
256.70

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CN(C(=O)CN1)C2=C(C=CC(=C2)F)Cl)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CN(C(=O)CN1)C2=C(C=CC(=C2)F)Cl)C

> <PUBCHEM_CACTVS_TPSA>
32.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
256.0778689

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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

> <PUBCHEM_BONDANNOTATIONS>
12  13  8
12  14  8
13  15  8
14  16  8
15  17  8
16  17  8

$$$$