
 CHEMBL403414

 52 54  0  0  0  0  0  0  0  0999 V2000
    0.7895   -0.4051    0.8783 C   0  0  0  0  0
    2.1579   -0.3756    0.3578 N   0  0  0  0  0
    2.6293   -1.5765   -0.3751 C   0  0  0  0  0
    2.2929   -1.4706   -1.8706 C   0  0  0  0  0
    2.7657   -2.6971   -2.6465 C   0  0  0  0  0
    2.2970   -3.9577   -2.0244 N   0  0  0  0  0
    2.6641   -4.0767   -0.5941 C   0  0  0  0  0
    2.1029   -2.9046    0.1963 C   0  0  0  0  0
    0.7751   -4.5597   -2.4865 S   0  0  0  0  0
    0.4345   -5.6582   -1.6107 O   0  0  0  0  0
   -0.1179   -3.4348   -2.6637 O   0  0  0  0  0
    1.1458   -5.2509   -4.0849 C   0  0  0  0  0
    2.8524    0.8328    0.5072 C   0  0  0  0  0
    2.3768    1.7541    1.1655 O   0  0  0  0  0
    4.0753    0.8990   -0.1262 N   0  0  0  0  0
    4.9926    1.9761   -0.1200 C   0  0  0  0  0
    4.8074    3.1645    0.5813 C   0  0  0  0  0
    5.7618    4.1912    0.5204 C   0  0  0  0  0
    6.9424    4.0620   -0.2283 C   0  0  0  0  0
    7.1230    2.8524   -0.9189 C   0  0  0  0  0
    6.1627    1.8294   -0.8709 C   0  0  0  0  0
    7.9407    5.1549   -0.2874 C   0  0  0  0  0
    8.6636    5.4295   -1.4626 C   0  0  0  0  0
    9.5916    6.4711   -1.5094 C   0  0  0  0  0
    9.8274    7.2752   -0.4075 C   0  0  0  0  0
    9.1230    7.0179    0.7561 C   0  0  0  0  0
    8.1987    5.9750    0.8272 C   0  0  0  0  0
    9.3313    7.7840    1.8349 F   0  0  0  0  0
   10.2631    6.6990   -2.6460 F   0  0  0  0  0
    0.4605    0.5596    1.2728 H   0  0  0  0  0
    0.7341   -1.1351    1.6910 H   0  0  0  0  0
    0.1055   -0.6887    0.0736 H   0  0  0  0  0
    3.7200   -1.6150   -0.2705 H   0  0  0  0  0
    2.7525   -0.5740   -2.3027 H   0  0  0  0  0
    1.2117   -1.3423   -1.9954 H   0  0  0  0  0
    2.4379   -2.6330   -3.6890 H   0  0  0  0  0
    3.8620   -2.7208   -2.6750 H   0  0  0  0  0
    2.3207   -5.0266   -0.1737 H   0  0  0  0  0
    3.7585   -4.0993   -0.5199 H   0  0  0  0  0
    1.0077   -2.9403    0.1605 H   0  0  0  0  0
    2.3938   -2.9986    1.2492 H   0  0  0  0  0
    1.4546   -4.4572   -4.7657 H   0  0  0  0  0
    0.2373   -5.7259   -4.4622 H   0  0  0  0  0
    1.9316   -6.0001   -3.9700 H   0  0  0  0  0
    4.3262    0.1339   -0.7224 H   0  0  0  0  0
    3.9246    3.3426    1.1870 H   0  0  0  0  0
    5.5478    5.1080    1.0668 H   0  0  0  0  0
    8.0253    2.6799   -1.5020 H   0  0  0  0  0
    6.3553    0.9171   -1.4292 H   0  0  0  0  0
    8.5064    4.8505   -2.3686 H   0  0  0  0  0
   10.5436    8.0862   -0.4542 H   0  0  0  0  0
    7.6899    5.8139    1.7743 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2 13  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 12  1  0  0  0
  9 11  2  0  0  0
  9 10  2  0  0  0
 12 42  1  0  0  0
 12 43  1  0  0  0
 12 44  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
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 18 19  2  0  0  0
 18 47  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 48  1  0  0  0
 21 49  1  0  0  0
 22 27  1  0  0  0
 22 23  2  0  0  0
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 24 25  2  0  0  0
 24 29  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL403414

>  <PubChem CID>
10273848

>  <Formula>
C20H23F2N3O3S

>  <Molecular Weight>
423.479000

>  <IUPAC Name>
3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN(C1CCN(CC1)S(=O)(=O)C)C(=O)NC2=CC=C(C=C2)C3=CC(=CC(=C3)F)F

>  <Isomeric SMILES>
CN(C1CCN(CC1)S(=O)(=O)C)C(=O)NC2=CC=C(C=C2)C3=CC(=CC(=C3)F)F

>  <InChI Std. ID>
InChI=1S/C20H23F2N3O3S/c1-24(19-7-9-25(10-8-19)29(2,27)28)20(26)23-18-5-3-14(4-6-18)15-11-16(21)13-17(22)12-15/h3-6,11-13,19H,7-10H2,1-2H3,(H,23,26)

>  <InChI Key>
KGQIQERWVKNENW-UHFFFAOYSA-N

