
 CHEMBL382612

 84 88  0  0  0  0  0  0  0  0999 V2000
    0.0804    2.1837   -1.5570 C   0  0  0  0  0
   -0.1166    0.6780   -1.4519 C   0  0  0  0  0
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    1.0496   -0.9048   -2.3553 H   0  0  0  0  0
    2.1831    2.6348   -1.5216 H   0  0  0  0  0
    1.3705    3.1665   -3.0095 H   0  0  0  0  0
    3.7210    0.9614   -2.2792 H   0  0  0  0  0
    3.4439    1.7480   -3.8158 H   0  0  0  0  0
    2.9884   -0.3456   -4.9564 H   0  0  0  0  0
    3.0323   -1.2719   -3.4623 H   0  0  0  0  0
    6.5683    0.5458   -2.4966 H   0  0  0  0  0
    7.7185   -0.6686   -0.6622 H   0  0  0  0  0
    7.2891   -3.0416   -0.2857 H   0  0  0  0  0
    4.6202   -3.0665   -3.6945 H   0  0  0  0  0
    7.7002   -4.9910   -1.2902 H   0  0  0  0  0
    6.8331   -6.4195   -1.7525 H   0  0  0  0  0
    6.2613   -4.8812    0.8379 H   0  0  0  0  0
    4.3512   -6.3361    0.1070 H   0  0  0  0  0
    5.0569   -6.7872    1.6353 H   0  0  0  0  0
    4.6109   -8.7857    0.2993 H   0  0  0  0  0
    5.5771   -8.1851   -1.0359 H   0  0  0  0  0
    6.5246   -8.9609    1.7439 H   0  0  0  0  0
    6.9107   -9.7667    0.2341 H   0  0  0  0  0
    8.1757   -7.8562   -0.5681 H   0  0  0  0  0
    7.5512   -6.4249    2.0659 H   0  0  0  0  0
    8.5914   -5.8205    0.8021 H   0  0  0  0  0
   10.0784   -9.0155   -0.6961 H   0  0  0  0  0
   11.0304   -9.4391    0.7050 H   0  0  0  0  0
   12.2900   -7.7359    2.0307 H   0  0  0  0  0
   13.1256   -4.0224    0.0597 H   0  0  0  0  0
   11.4525   -4.5612   -1.6866 H   0  0  0  0  0
   10.1993   -6.6854   -1.6000 H   0  0  0  0  0
    2.4636   -6.0556   -3.8339 H   0  0  0  0  0
    0.0911   -5.3996   -3.4839 H   0  0  0  0  0
    1.2238   -2.9928   -0.1251 H   0  0  0  0  0
    3.5913   -3.6408   -0.4285 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL382612

>  <PubChem CID>
44412878

>  <Formula>
C35H38Cl4FN3O3

>  <Molecular Weight>
709.505000

>  <IUPAC Name>
N-[[3-[(3-chlorophenyl)methyl-(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]-4-fluoro-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide

>  <XlogP>
8.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CCN(C1)CCOC2=CC=CC(=C2)N(CC3CCCC(C3)N(CC4=CC(=CC=C4)Cl)C(=O)C(Cl)(Cl)Cl)C(=O)C5=CC=C(C=C5)F

>  <Isomeric SMILES>
C1CCN(C1)CCOC2=CC=CC(=C2)N(CC3CCCC(C3)N(CC4=CC(=CC=C4)Cl)C(=O)C(Cl)(Cl)Cl)C(=O)C5=CC=C(C=C5)F

>  <InChI Std. ID>
InChI=1S/C35H38Cl4FN3O3/c36-28-8-3-6-25(20-28)24-43(34(45)35(37,38)39)30-9-4-7-26(21-30)23-42(33(44)27-12-14-29(40)15-13-27)31-10-5-11-32(22-31)46-19-18-41-16-1-2-17-41/h3,5-6,8,10-15,20,22,26,30H,1-2,4,7,9,16-19,21,23-24H2

>  <InChI Key>
IMQBTGWOTKESLU-UHFFFAOYSA-N

