68730775
  -OEChem-05082402432D

 25 26  0     0  0  0  0  0  0999 V2000
    2.0000   -0.3100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3100    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
    4.5981   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    2.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    2.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    2.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    2.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68730775

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
252

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIQAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHwIQAAAACArBkCwwwIPAAACIACVSUACCAAAhBwAIiICIZogIYCLBk7HUIAhglgDIyAcQAAAAAAAAAAAAABAAAAAAAAAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2-chloro-4-fluoro-phenyl)piperazin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2-chloro-4-fluorophenyl)-2-piperazinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2-chloro-4-fluorophenyl)piperazin-2-one

> <PUBCHEM_IUPAC_NAME>
1-(2-chloro-4-fluorophenyl)piperazin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2-chloranyl-4-fluoranyl-phenyl)piperazin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2-chloro-4-fluoro-phenyl)piperazin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H10ClFN2O/c11-8-5-7(12)1-2-9(8)14-4-3-13-6-10(14)15/h1-2,5,13H,3-4,6H2

> <PUBCHEM_IUPAC_INCHIKEY>
HYVWJGNWAZHGIF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
228.0465688

> <PUBCHEM_MOLECULAR_FORMULA>
C10H10ClFN2O

> <PUBCHEM_MOLECULAR_WEIGHT>
228.65

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(C(=O)CN1)C2=C(C=C(C=C2)F)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(C(=O)CN1)C2=C(C=C(C=C2)F)Cl

> <PUBCHEM_CACTVS_TPSA>
32.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
228.0465688

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
10  11  8
10  12  8
11  13  8
12  14  8
13  15  8
14  15  8

$$$$