
 CHEMBL3318852

 48 50  0  0  0  0  0  0  0  0999 V2000
    0.9158    1.2364    0.6353 C   0  0  0  0  0
   -0.4376    1.0431    1.3132 C   0  0  0  0  0
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   -0.3092   -1.3938    1.1201 C   0  0  0  0  0
    1.0691   -1.3251    0.4612 C   0  0  0  0  0
    1.8184   -0.0113    0.7960 C   0  0  0  0  0
    3.0753    0.1163   -0.0764 C   0  0  0  0  0
    4.3667    0.0880    0.4814 C   0  0  0  0  0
    5.5065    0.1989   -0.3216 C   0  0  0  0  0
    5.3720    0.3394   -1.6986 C   0  0  0  0  0
    4.1085    0.3675   -2.2792 C   0  0  0  0  0
    2.9701    0.2547   -1.4746 C   0  0  0  0  0
    6.7734    0.4765   -2.6872 Cl  0  0  0  0  0
    2.2362   -0.0621    2.1725 O   0  0  0  0  0
   -2.0145   -0.2318   -0.1965 C   0  0  0  0  0
   -2.3947   -1.2981   -0.6827 O   0  0  0  0  0
   -2.6140    1.0910   -0.6477 C   0  0  0  0  0
   -3.4874    0.9294   -1.8914 C   0  0  0  0  0
   -2.6463    0.7244   -3.1415 C   0  0  0  0  0
   -1.4197    0.8262   -3.1297 O   0  0  0  0  0
   -3.3426    0.4404   -4.4345 C   0  0  0  0  0
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   -5.3393    0.2686   -5.8036 C   0  0  0  0  0
   -4.5499   -0.0415   -6.9052 C   0  0  0  0  0
   -3.1680   -0.1187   -6.7943 C   0  0  0  0  0
   -2.5627    0.1228   -5.5587 C   0  0  0  0  0
   -5.1317   -0.2633   -8.0908 F   0  0  0  0  0
    0.7366    1.4545   -0.4243 H   0  0  0  0  0
    1.4061    2.1177    1.0680 H   0  0  0  0  0
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   -0.2253   -1.4762    2.2094 H   0  0  0  0  0
   -0.8398   -2.2871    0.7752 H   0  0  0  0  0
    1.6592   -2.1915    0.7854 H   0  0  0  0  0
    0.9278   -1.4186   -0.6229 H   0  0  0  0  0
    4.5016   -0.0218    1.5559 H   0  0  0  0  0
    6.4909    0.1740    0.1376 H   0  0  0  0  0
    3.9980    0.4747   -3.3549 H   0  0  0  0  0
    1.9947    0.2737   -1.9599 H   0  0  0  0  0
    1.4838   -0.3096    2.7307 H   0  0  0  0  0
   -1.8197    1.8151   -0.8526 H   0  0  0  0  0
   -3.2318    1.4685    0.1751 H   0  0  0  0  0
   -4.0657    1.8503   -2.0270 H   0  0  0  0  0
   -4.1791    0.0885   -1.7713 H   0  0  0  0  0
   -5.3788    0.7543   -3.7231 H   0  0  0  0  0
   -6.4180    0.3244   -5.9175 H   0  0  0  0  0
   -2.5694   -0.3625   -7.6664 H   0  0  0  0  0
   -1.4783    0.0644   -5.4761 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 15  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6 14  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 10  2  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 38  1  0  0  0
 12 39  1  0  0  0
 14 40  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
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 19 21  1  0  0  0
 19 20  2  0  0  0
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 22 23  1  0  0  0
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 23 24  2  0  0  0
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 25 47  1  0  0  0
 26 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3318852

>  <PubChem CID>
21559988

>  <Formula>
C21H21ClFNO3

>  <Molecular Weight>
389.851000

>  <IUPAC Name>
1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CCC1(C2=CC=C(C=C2)Cl)O)C(=O)CCC(=O)C3=CC=C(C=C3)F

>  <Isomeric SMILES>
C1CN(CCC1(C2=CC=C(C=C2)Cl)O)C(=O)CCC(=O)C3=CC=C(C=C3)F

>  <InChI Std. ID>
InChI=1S/C21H21ClFNO3/c22-17-5-3-16(4-6-17)21(27)11-13-24(14-12-21)20(26)10-9-19(25)15-1-7-18(23)8-2-15/h1-8,27H,9-14H2

>  <InChI Key>
CPIWUAZRERXKBW-UHFFFAOYSA-N

