
 CHEMBL3289645

 48 50  0  0  0  0  0  0  0  0999 V2000
    0.1546    1.3757   -0.6839 C   0  0  0  0  0
   -1.3310    1.3569   -0.2388 C   0  0  0  0  0
   -2.0115    0.1103   -0.6445 N   0  0  0  0  0
   -1.2520   -1.1027   -0.2703 C   0  0  0  0  0
    0.2251   -1.0218   -0.7271 C   0  0  0  0  0
    0.9555    0.1930   -0.2746 N   0  0  0  0  0
    1.2287    0.2110    1.1714 C   0  0  0  0  0
    2.1572   -0.9041    1.6633 C   0  0  0  0  0
    3.4985   -0.9328    0.9374 C   0  0  0  0  0
    4.2682   -2.0085    1.4908 O   0  0  0  0  0
    5.2519   -2.4938    0.6736 C   0  0  0  0  0
    5.5567   -3.8458    0.8344 C   0  0  0  0  0
    6.5172   -4.4553    0.0237 C   0  0  0  0  0
    7.1987   -3.7115   -0.9501 C   0  0  0  0  0
    6.9171   -2.3418   -1.0737 C   0  0  0  0  0
    5.9534   -1.7351   -0.2627 C   0  0  0  0  0
    8.2116   -4.3565   -1.8632 C   0  0  0  0  0
    7.8670   -4.2502   -3.1767 F   0  0  0  0  0
    9.4465   -3.7920   -1.7556 F   0  0  0  0  0
    8.3883   -5.6871   -1.6321 F   0  0  0  0  0
   -2.5389    0.0922   -1.9457 C   0  0  0  0  0
   -3.4138    1.0986   -2.3627 C   0  0  0  0  0
   -3.9678    1.0637   -3.6436 C   0  0  0  0  0
   -3.6528    0.0125   -4.4866 C   0  0  0  0  0
   -2.7995   -0.9602   -4.0062 C   0  0  0  0  0
   -2.2497   -0.9376   -2.7699 N   0  0  0  0  0
    0.1930    1.4442   -1.7793 H   0  0  0  0  0
    0.6321    2.2926   -0.3170 H   0  0  0  0  0
   -1.8301    2.2570   -0.6132 H   0  0  0  0  0
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   -1.2869   -1.1969    0.8222 H   0  0  0  0  0
   -1.7223   -2.0194   -0.6481 H   0  0  0  0  0
    0.7542   -1.9292   -0.4176 H   0  0  0  0  0
    0.2669   -1.0366   -1.8236 H   0  0  0  0  0
    0.3050    0.1730    1.7596 H   0  0  0  0  0
    1.7121    1.1648    1.4202 H   0  0  0  0  0
    1.6716   -1.8840    1.5827 H   0  0  0  0  0
    2.3376   -0.7681    2.7376 H   0  0  0  0  0
    4.0323    0.0106    1.0989 H   0  0  0  0  0
    3.3338   -1.0870   -0.1357 H   0  0  0  0  0
    5.0252   -4.4326    1.5799 H   0  0  0  0  0
    6.7212   -5.5174    0.1507 H   0  0  0  0  0
    7.4456   -1.7402   -1.8121 H   0  0  0  0  0
    5.7676   -0.6722   -0.3794 H   0  0  0  0  0
   -3.7016    1.8968   -1.6880 H   0  0  0  0  0
   -4.6503    1.8453   -3.9649 H   0  0  0  0  0
   -4.0706   -0.0556   -5.4855 H   0  0  0  0  0
   -2.5260   -1.8160   -4.6154 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 13 14  2  0  0  0
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 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
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 17 20  1  0  0  0
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 17 18  1  0  0  0
 21 22  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 26  2  0  0  0
 25 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3289645

>  <PubChem CID>
90644057

>  <Formula>
C19H22F3N3O

>  <Molecular Weight>
365.400000

>  <IUPAC Name>
1-pyridin-2-yl-4-[3-[4-(trifluoromethyl)phenoxy]propyl]piperazine

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CN(CCN1CCCOC2=CC=C(C=C2)C(F)(F)F)C3=CC=CC=N3

>  <Isomeric SMILES>
C1CN(CCN1CCCOC2=CC=C(C=C2)C(F)(F)F)C3=CC=CC=N3

>  <InChI Std. ID>
InChI=1S/C19H22F3N3O/c20-19(21,22)16-5-7-17(8-6-16)26-15-3-10-24-11-13-25(14-12-24)18-4-1-2-9-23-18/h1-2,4-9H,3,10-15H2

>  <InChI Key>
APDUBUJHUYQKMX-UHFFFAOYSA-N

