49783427
  -OEChem-05042407202D

 44 45  0     0  0  0  0  0  0999 V2000
    8.1962    4.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962    4.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -3.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -3.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -5.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -4.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -5.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 24  1  0  0  0  0
  3 24  1  0  0  0  0
  4 14  2  0  0  0  0
  5 16  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 16  1  0  0  0  0
  7 34  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  8 40  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 41  1  0  0  0  0
 20 23  2  0  0  0  0
 20 42  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49783427

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
440

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHwAQAAAADCjBmBQzwIPAAACIAiVSUACCAAAhAgAIiIEIZIiIICLA0ZGEIAholgLIyCcQgAAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H20F3N3O2/c1-2-14(23)22-9-7-13(8-10-22)21-15(24)20-12-5-3-11(4-6-12)16(17,18)19/h3-6,13H,2,7-10H2,1H3,(H2,20,21,24)

> <PUBCHEM_IUPAC_INCHIKEY>
DPJZJKZKPMESQQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
343.15076138

> <PUBCHEM_MOLECULAR_FORMULA>
C16H20F3N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
343.34

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

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

> <PUBCHEM_CACTVS_TPSA>
61.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
343.15076138

> <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>
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>
18  19  8
18  20  8
19  22  8
20  23  8
21  22  8
21  23  8

$$$$