
 CHEMBL192751

 70 73  0  0  0  0  0  0  0  0999 V2000
    5.4048   -8.1434   -1.0508 C   0  0  0  0  0
    6.2945   -7.2372   -0.2529 C   0  0  0  0  0
    6.0677   -7.0281    1.1103 C   0  0  0  0  0
    6.8780   -6.1486    1.8389 C   0  0  0  0  0
    7.9210   -5.4522    1.2159 C   0  0  0  0  0
    8.1409   -5.6592   -0.1464 C   0  0  0  0  0
    7.3306   -6.5370   -0.8764 C   0  0  0  0  0
    8.6897   -4.5779    2.0131 N   0  0  0  0  0
    9.6873   -3.7256    1.5955 C   0  0  0  0  0
   10.0651   -3.5417    0.4445 O   0  0  0  0  0
   10.2423   -3.0422    2.6594 N   0  0  0  0  0
   11.3600   -2.1393    2.4087 C   0  0  0  0  0
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   10.8591   -0.2778    4.0174 C   0  0  0  0  0
   11.0621    1.0222    3.5291 C   0  0  0  0  0
   10.1816    2.0553    3.8615 C   0  0  0  0  0
    9.0763    1.8125    4.6886 C   0  0  0  0  0
    8.8561    0.5094    5.1570 C   0  0  0  0  0
    9.7301   -0.5249    4.8153 C   0  0  0  0  0
    8.1437    2.9264    5.0943 C   0  0  0  0  0
    6.8418    2.6559    4.8000 F   0  0  0  0  0
    8.1799    3.1686    6.4349 F   0  0  0  0  0
    8.4219    4.1181    4.4951 F   0  0  0  0  0
   12.1543   -2.2782    4.8256 N   0  0  0  0  0
   13.0917   -3.3781    4.4857 C   0  0  0  0  0
   13.7110   -4.0874    5.7244 C   0  0  0  0  0
   12.9350   -3.9314    6.9766 N   0  0  0  0  0
   12.8848   -2.4709    7.2401 C   0  0  0  0  0
   12.6965   -1.5541    5.9958 C   0  0  0  0  0
   11.5917   -4.5740    6.9125 C   0  0  0  0  0
   11.6801   -6.0949    6.6263 C   0  0  0  0  0
   12.3554   -6.8629    7.7641 C   0  0  0  0  0
   11.6434   -6.6343    9.0956 C   0  0  0  0  0
   11.4397   -5.1520    9.3980 C   0  0  0  0  0
   10.7783   -4.4333    8.2236 C   0  0  0  0  0
    4.5773   -7.5713   -1.4818 H   0  0  0  0  0
    4.9938   -8.9417   -0.4241 H   0  0  0  0  0
    5.9635   -8.6227   -1.8617 H   0  0  0  0  0
    5.2566   -7.5471    1.6161 H   0  0  0  0  0
    6.6730   -6.0137    2.8973 H   0  0  0  0  0
    8.9352   -5.1472   -0.6800 H   0  0  0  0  0
    7.5194   -6.6644   -1.9403 H   0  0  0  0  0
    8.4078   -4.4753    2.9754 H   0  0  0  0  0
   10.2641   -3.5147    3.5519 H   0  0  0  0  0
   11.0559   -1.4317    1.6270 H   0  0  0  0  0
   12.1714   -2.7433    1.9843 H   0  0  0  0  0
   12.8072   -0.8893    3.3911 H   0  0  0  0  0
   11.9146    1.2438    2.8899 H   0  0  0  0  0
   10.3691    3.0563    3.4753 H   0  0  0  0  0
    8.0042    0.2966    5.8011 H   0  0  0  0  0
    9.5452   -1.5249    5.2024 H   0  0  0  0  0
   13.9157   -3.0075    3.8624 H   0  0  0  0  0
   12.5496   -4.1345    3.9080 H   0  0  0  0  0
   13.9177   -5.1379    5.4974 H   0  0  0  0  0
   14.7075   -3.6560    5.9006 H   0  0  0  0  0
   12.1391   -2.2132    7.9956 H   0  0  0  0  0
   13.8411   -2.1949    7.7056 H   0  0  0  0  0
   12.0433   -0.7320    6.3048 H   0  0  0  0  0
   13.6644   -1.1050    5.7333 H   0  0  0  0  0
   10.9889   -4.1265    6.1146 H   0  0  0  0  0
   12.1888   -6.3029    5.6800 H   0  0  0  0  0
   10.6626   -6.4873    6.4927 H   0  0  0  0  0
   12.3553   -7.9341    7.5322 H   0  0  0  0  0
   13.4051   -6.5591    7.8512 H   0  0  0  0  0
   10.6649   -7.1303    9.0669 H   0  0  0  0  0
   12.2117   -7.1033    9.9064 H   0  0  0  0  0
   10.8130   -5.0459   10.2908 H   0  0  0  0  0
   12.4035   -4.6844    9.6306 H   0  0  0  0  0
    9.7810   -4.8666    8.0637 H   0  0  0  0  0
   10.5885   -3.3881    8.4825 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  4  5  2  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
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  6 41  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
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  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
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 20 23  1  0  0  0
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 24 29  1  0  0  0
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 31 32  1  0  0  0
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 32 33  1  0  0  0
 32 63  1  0  0  0
 32 64  1  0  0  0
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 35 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL192751

>  <PubChem CID>
44400953

>  <Formula>
C27H35F3N4O

>  <Molecular Weight>
488.599000

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

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC=C(C=C1)NC(=O)NCC(C2=CC=C(C=C2)C(F)(F)F)N3CCN(CC3)C4CCCCC4

>  <Isomeric SMILES>
CC1=CC=C(C=C1)NC(=O)NCC(C2=CC=C(C=C2)C(F)(F)F)N3CCN(CC3)C4CCCCC4

>  <InChI Std. ID>
InChI=1S/C27H35F3N4O/c1-20-7-13-23(14-8-20)32-26(35)31-19-25(21-9-11-22(12-10-21)27(28,29)30)34-17-15-33(16-18-34)24-5-3-2-4-6-24/h7-14,24-25H,2-6,15-19H2,1H3,(H2,31,32,35)

>  <InChI Key>
BLKAFNSEWMLWRN-UHFFFAOYSA-N

