
 CHEMBL103636

 53 55  0  0  0  0  0  0  0  0999 V2000
    4.1073    4.2990   -0.1344 C   0  0  0  0  0
    3.8683    3.1487    0.8027 C   0  0  0  0  0
    2.6228    2.5122    0.9374 C   0  0  0  0  0
    2.5436    1.4379    1.8448 C   0  0  0  0  0
    3.6644    1.0350    2.5612 C   0  0  0  0  0
    4.8439    1.7199    2.3567 C   0  0  0  0  0
    4.9660    2.7538    1.5009 N   0  0  0  0  0
    1.3679    2.9184    0.1646 C   0  0  0  0  0
    0.9164    4.2639    0.6316 C   0  0  0  0  0
    0.5271    5.3016    0.9785 N   0  0  0  0  0
    1.5475    2.8066   -1.3205 N   0  0  0  0  0
    0.3745    3.3354   -2.0774 C   0  0  0  0  0
   -0.2302    2.3619   -3.1162 C   0  0  0  0  0
   -0.5205    1.0905   -2.4460 N   0  0  0  0  0
    0.6377    0.4762   -1.7872 C   0  0  0  0  0
    1.8606    1.4181   -1.7423 C   0  0  0  0  0
   -1.7907    0.6595   -2.0881 C   0  0  0  0  0
   -1.9669   -0.1418   -1.1733 O   0  0  0  0  0
   -2.9562    1.2388   -2.8677 C   0  0  0  0  0
   -4.3307    0.6528   -2.4903 C   0  0  0  0  0
   -5.4107    1.5577   -3.0948 C   0  0  0  0  0
   -5.9042    1.3745   -4.3965 C   0  0  0  0  0
   -6.8758    2.2310   -4.9196 C   0  0  0  0  0
   -7.3555    3.2930   -4.1588 C   0  0  0  0  0
   -6.8635    3.5014   -2.8732 C   0  0  0  0  0
   -5.8983    2.6414   -2.3439 C   0  0  0  0  0
   -4.4780   -0.8256   -2.8810 C   0  0  0  0  0
   -3.7264   -1.6527   -2.1287 F   0  0  0  0  0
   -5.7596   -1.2436   -2.7366 F   0  0  0  0  0
   -4.1268   -1.0388   -4.1717 F   0  0  0  0  0
    3.4327    5.1316    0.0780 H   0  0  0  0  0
    3.9934    3.9823   -1.1743 H   0  0  0  0  0
    5.1286    4.6798   -0.0200 H   0  0  0  0  0
    1.6073    0.9037    1.9976 H   0  0  0  0  0
    3.6187    0.2083    3.2612 H   0  0  0  0  0
    5.7515    1.4499    2.8892 H   0  0  0  0  0
    0.5581    2.2282    0.4433 H   0  0  0  0  0
    0.6825    4.2556   -2.5849 H   0  0  0  0  0
   -0.4452    3.6050   -1.4000 H   0  0  0  0  0
   -1.1209    2.8075   -3.5624 H   0  0  0  0  0
    0.4735    2.1662   -3.9333 H   0  0  0  0  0
    0.3681    0.1692   -0.7709 H   0  0  0  0  0
    0.8871   -0.4296   -2.3511 H   0  0  0  0  0
    2.6525    0.9656   -1.1363 H   0  0  0  0  0
    2.2971    1.4773   -2.7482 H   0  0  0  0  0
   -2.7658    1.0997   -3.9392 H   0  0  0  0  0
   -2.9711    2.3162   -2.6611 H   0  0  0  0  0
   -4.4485    0.6934   -1.3987 H   0  0  0  0  0
   -5.5517    0.5633   -5.0297 H   0  0  0  0  0
   -7.2592    2.0657   -5.9237 H   0  0  0  0  0
   -8.1124    3.9571   -4.5682 H   0  0  0  0  0
   -7.2343    4.3338   -2.2803 H   0  0  0  0  0
   -5.5306    2.8275   -1.3365 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  4  5  2  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  8 11  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  9 10  3  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 12 39  1  0  0  0
 13 14  1  0  0  0
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 15 16  1  0  0  0
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 15 43  1  0  0  0
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 17 19  1  0  0  0
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 19 20  1  0  0  0
 19 46  1  0  0  0
 19 47  1  0  0  0
 20 27  1  0  0  0
 20 21  1  0  0  0
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 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
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 23 24  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL103636

>  <PubChem CID>
10364589

>  <Formula>
C22H23F3N4O

>  <Molecular Weight>
416.448000

>  <IUPAC Name>
2-(2-methylpyridin-3-yl)-2-[4-(4,4,4-trifluoro-3-phenylbutanoyl)piperazin-1-yl]acetonitrile

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(C=CC=N1)C(C#N)N2CCN(CC2)C(=O)CC(C3=CC=CC=C3)C(F)(F)F

>  <Isomeric SMILES>
CC1=C(C=CC=N1)C(C#N)N2CCN(CC2)C(=O)CC(C3=CC=CC=C3)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C22H23F3N4O/c1-16-18(8-5-9-27-16)20(15-26)28-10-12-29(13-11-28)21(30)14-19(22(23,24)25)17-6-3-2-4-7-17/h2-9,19-20H,10-14H2,1H3

>  <InChI Key>
DJVGGWBBBINHRQ-UHFFFAOYSA-N

