70674488
  -OEChem-09272320532D

 40 41  0     0  0  0  0  0  0999 V2000
    8.5991    4.3700    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6200    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    5.6200    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    5.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    4.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0656    3.1450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8626    3.1450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9407    5.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5422    5.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9272    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    8.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    9.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    8.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 40  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 32  1  0  0  0  0
 18 22  1  0  0  0  0
 18 33  1  0  0  0  0
 19 23  1  0  0  0  0
 19 34  1  0  0  0  0
 20 24  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  2  0  0  0  0
 21 36  1  0  0  0  0
 22 24  2  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70674488

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
458

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6IYAEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHwAQAAAADATBmAwwAILAAACIAqBSAACCAAAgAAAIiIEIAMgIICqAkRCEIAAggACIiYcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3E,5E)-3,5-bis[(2-fluorophenyl)methylene]piperidin-4-one;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
(3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-piperidinone;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>E</I>,5<I>E</I>)-3,5-bis[(2-fluorophenyl)methylidene]piperidin-4-one;hydrochloride

> <PUBCHEM_IUPAC_NAME>
(3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]piperidin-4-one;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]piperidin-4-one;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3E,5E)-3,5-bis(2-fluorobenzylidene)-4-piperidone;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H15F2NO.ClH/c20-17-7-3-1-5-13(17)9-15-11-22-12-16(19(15)23)10-14-6-2-4-8-18(14)21;/h1-10,22H,11-12H2;1H/b15-9+,16-10+;

> <PUBCHEM_IUPAC_INCHIKEY>
ILMJCEBAMHGBAA-XETSTSIRSA-N

> <PUBCHEM_EXACT_MASS>
347.0888482

> <PUBCHEM_MOLECULAR_FORMULA>
C19H16ClF2NO

> <PUBCHEM_MOLECULAR_WEIGHT>
347.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(=CC2=CC=CC=C2F)C(=O)C(=CC3=CC=CC=C3F)CN1.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C\1NC/C(=C\C2=CC=CC=C2F)/C(=O)/C1=C/C3=CC=CC=C3F.Cl

> <PUBCHEM_CACTVS_TPSA>
29.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
347.0888482

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  15  8
13  17  8
14  16  8
14  18  8
15  19  8
16  20  8
17  21  8
18  22  8
19  23  8
20  24  8
21  23  8
22  24  8

$$$$