24899524
  -OEChem-05072416482D

 41 42  0     0  0  0  0  0  0999 V2000
    7.1962    4.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    3.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962    3.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 N   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
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2500    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
    4.5981   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -4.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -4.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -4.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -4.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 33  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 38  1  0  0  0  0
 19 22  2  0  0  0  0
 19 39  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24899524

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
426

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMYAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHwAQAAAADCjBmBQzwIPAAACIAiVSUACCAAAhAgAIiIAIZIiIICLA0ZGEIAholgLIyCcQgAAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(1-acetyl-4-piperidyl)-3-[4-(trifluoromethyl)phenyl]urea

> <PUBCHEM_IUPAC_CAS_NAME>
1-(1-acetyl-4-piperidinyl)-3-[4-(trifluoromethyl)phenyl]urea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(1-acetylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea

> <PUBCHEM_IUPAC_NAME>
1-(1-acetylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(1-ethanoylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(1-acetyl-4-piperidyl)-3-[4-(trifluoromethyl)phenyl]urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18F3N3O2/c1-10(22)21-8-6-13(7-9-21)20-14(23)19-12-4-2-11(3-5-12)15(16,17)18/h2-5,13H,6-9H2,1H3,(H2,19,20,23)

> <PUBCHEM_IUPAC_INCHIKEY>
WGDIJYGQSIUZOV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
329.13511131

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18F3N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
329.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)N1CCC(CC1)NC(=O)NC2=CC=C(C=C2)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N1CCC(CC1)NC(=O)NC2=CC=C(C=C2)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
61.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
329.13511131

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
17  18  8
17  19  8
18  21  8
19  22  8
20  21  8
20  22  8

$$$$