132317713
  -OEChem-06192423302D

 33 34  0     1  0  0  0  0  0999 V2000
    2.8660   -2.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  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
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317713

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
321

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIYAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHwAAAAAADQDBmAwwAIMAAACIAiFSEACCAAAgAAAIiAAIAMgIICKAkRGEIAAghgCIiIcQgMAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[3-(3,4-difluorophenyl)-1-piperidyl]prop-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-[3-(3,4-difluorophenyl)-1-piperidinyl]-2-propen-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[3-(3,4-difluorophenyl)piperidin-1-yl]prop-2-en-1-one

> <PUBCHEM_IUPAC_NAME>
1-[3-(3,4-difluorophenyl)piperidin-1-yl]prop-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[3-[3,4-bis(fluoranyl)phenyl]piperidin-1-yl]prop-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[3-(3,4-difluorophenyl)piperidino]prop-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H15F2NO/c1-2-14(18)17-7-3-4-11(9-17)10-5-6-12(15)13(16)8-10/h2,5-6,8,11H,1,3-4,7,9H2

> <PUBCHEM_IUPAC_INCHIKEY>
GXVVOHVWYJKWFI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
251.11217043

> <PUBCHEM_MOLECULAR_FORMULA>
C14H15F2NO

> <PUBCHEM_MOLECULAR_WEIGHT>
251.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)N1CCCC(C1)C2=CC(=C(C=C2)F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)N1CCCC(C1)C2=CC(=C(C=C2)F)F

> <PUBCHEM_CACTVS_TPSA>
20.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
251.11217043

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
10  12  8
10  13  8
12  14  8
13  15  8
14  17  8
15  17  8
5  10  3

$$$$
