
 CHEMBL194715

 67 70  0  0  0  0  0  0  0  0999 V2000
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    0.0654   -3.9975   -2.0171 H   0  0  0  0  0
    0.3000   -4.9753   -3.4601 H   0  0  0  0  0
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   -2.5226   -2.9041    1.3147 H   0  0  0  0  0
   -4.7318   -3.9223    1.9492 H   0  0  0  0  0
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   -2.7913   -6.8013    0.7894 H   0  0  0  0  0
   -0.7266   -4.6098    1.4073 H   0  0  0  0  0
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   -1.9065   -4.0807    3.2191 H   0  0  0  0  0
   -4.5813   -4.6047    4.6416 H   0  0  0  0  0
   -4.1218   -3.1531    3.7522 H   0  0  0  0  0
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   -3.0595   -1.9530    7.4290 H   0  0  0  0  0
   -0.2571   -0.5043    5.4439 H   0  0  0  0  0
    0.7438    1.6647    5.9606 H   0  0  0  0  0
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    1.1154   -7.0088    5.2057 H   0  0  0  0  0
    0.0052   -5.2844    3.8403 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
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  4  5  1  0  0  0
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 31 32  2  0  0  0
 31 64  1  0  0  0
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 34 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL194715

>  <PubChem CID>
44401086

>  <Formula>
C26H33F3N4O

>  <Molecular Weight>
474.572000

>  <IUPAC Name>
1-[2-(4-cyclohexylpiperazin-1-yl)-2-phenylethyl]-3-[4-(trifluoromethyl)phenyl]urea

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CCC(CC1)N2CCN(CC2)C(CNC(=O)NC3=CC=C(C=C3)C(F)(F)F)C4=CC=CC=C4

>  <Isomeric SMILES>
C1CCC(CC1)N2CCN(CC2)C(CNC(=O)NC3=CC=C(C=C3)C(F)(F)F)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C26H33F3N4O/c27-26(28,29)21-11-13-22(14-12-21)31-25(34)30-19-24(20-7-3-1-4-8-20)33-17-15-32(16-18-33)23-9-5-2-6-10-23/h1,3-4,7-8,11-14,23-24H,2,5-6,9-10,15-19H2,(H2,30,31,34)

>  <InChI Key>
BCSKODLJXCHOJX-UHFFFAOYSA-N

