
 CHEMBL2435929

 55 57  0  0  0  0  0  0  0  0999 V2000
    0.7926    1.1291   -0.3661 C   0  0  0  0  0
    2.2624    0.7224   -0.3635 C   0  0  0  0  0
    3.1691    1.9589   -0.4597 C   0  0  0  0  0
    4.6466    1.7210   -0.4021 N   0  0  0  0  0
    5.0474    0.9629   -1.6238 C   0  0  0  0  0
    6.3414    0.1723   -1.5882 C   0  0  0  0  0
    6.6221   -0.9466   -0.7723 C   0  0  0  0  0
    7.8886   -1.5558   -0.9193 C   0  0  0  0  0
    8.7922   -1.0838   -1.8533 C   0  0  0  0  0
    8.5255   -0.0637   -2.6793 N   0  0  0  0  0
    7.3168    0.5191   -2.5348 C   0  0  0  0  0
    5.6707   -1.5974    0.1589 C   0  0  0  0  0
    4.4099   -2.0433   -0.2730 C   0  0  0  0  0
    3.5546   -2.7586    0.5756 C   0  0  0  0  0
    3.9589   -3.0838    1.8669 C   0  0  0  0  0
    5.2134   -2.6820    2.3125 C   0  0  0  0  0
    6.0456   -1.9418    1.4710 C   0  0  0  0  0
    7.2592   -1.6043    1.9370 F   0  0  0  0  0
    5.3337    3.0787   -0.3519 C   0  0  0  0  0
    4.7451    4.0570    0.6366 C   0  0  0  0  0
    4.2799    4.8233    1.3736 N   0  0  0  0  0
    6.8446    3.0267   -0.1009 C   0  0  0  0  0
    7.3696    2.7586    1.1771 C   0  0  0  0  0
    8.7474    2.8627    1.4333 C   0  0  0  0  0
    9.6199    3.1521    0.3707 C   0  0  0  0  0
    9.1307    3.3849   -0.9216 C   0  0  0  0  0
    7.7421    3.3580   -1.1333 C   0  0  0  0  0
   10.0615    3.6902   -2.0731 C   0  0  0  0  0
    9.9083    2.8327   -3.1175 F   0  0  0  0  0
    9.8437    4.9340   -2.5862 F   0  0  0  0  0
   11.3801    3.6501   -1.7380 F   0  0  0  0  0
    9.2993    2.7180    2.8339 C   0  0  0  0  0
   10.1548    1.6674    2.9558 F   0  0  0  0  0
   10.0061    3.8192    3.2184 F   0  0  0  0  0
    8.3429    2.5427    3.7864 F   0  0  0  0  0
    0.1532    0.2430   -0.3062 H   0  0  0  0  0
    0.5387    1.6681   -1.2852 H   0  0  0  0  0
    0.5598    1.7756    0.4858 H   0  0  0  0  0
    2.4101    0.0418   -1.2052 H   0  0  0  0  0
    2.4803    0.1740    0.5588 H   0  0  0  0  0
    2.8708    2.5791    0.3921 H   0  0  0  0  0
    2.9196    2.5219   -1.3696 H   0  0  0  0  0
    5.0529    1.6504   -2.4814 H   0  0  0  0  0
    4.2892    0.2312   -1.9080 H   0  0  0  0  0
    8.1671   -2.4210   -0.3225 H   0  0  0  0  0
    9.7670   -1.5462   -1.9754 H   0  0  0  0  0
    7.1459    1.3214   -3.2492 H   0  0  0  0  0
    4.0847   -1.8685   -1.2950 H   0  0  0  0  0
    2.5788   -3.0780    0.2164 H   0  0  0  0  0
    3.3062   -3.6613    2.5167 H   0  0  0  0  0
    5.5616   -2.9528    3.3046 H   0  0  0  0  0
    5.1766    3.5545   -1.3305 H   0  0  0  0  0
    6.6932    2.5188    1.9998 H   0  0  0  0  0
   10.6928    3.2125    0.5616 H   0  0  0  0  0
    7.3648    3.5917   -2.1291 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  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4 19  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 43  1  0  0  0
  5 44  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 12  1  0  0  0
  8  9  2  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
 10 11  2  0  0  0
 11 47  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 48  1  0  0  0
 14 15  2  0  0  0
 14 49  1  0  0  0
 15 16  1  0  0  0
 15 50  1  0  0  0
 16 17  2  0  0  0
 16 51  1  0  0  0
 17 18  1  0  0  0
 19 22  1  0  0  0
 19 20  1  0  0  0
 19 52  1  0  0  0
 20 21  3  0  0  0
 22 27  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
 24 25  2  0  0  0
 24 32  1  0  0  0
 25 26  1  0  0  0
 25 54  1  0  0  0
 26 27  2  0  0  0
 26 28  1  0  0  0
 27 55  1  0  0  0
 28 31  1  0  0  0
 28 30  1  0  0  0
 28 29  1  0  0  0
 32 35  1  0  0  0
 32 34  1  0  0  0
 32 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2435929

>  <PubChem CID>
73350993

>  <Formula>
C25H20F7N3

>  <Molecular Weight>
495.445000

>  <IUPAC Name>
2-[3,5-bis(trifluoromethyl)phenyl]-2-[[4-(2-fluorophenyl)pyridin-3-yl]methyl-propylamino]acetonitrile

>  <XlogP>
6.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCCN(CC1=C(C=CN=C1)C2=CC=CC=C2F)C(C#N)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F

>  <Isomeric SMILES>
CCCN(CC1=C(C=CN=C1)C2=CC=CC=C2F)C(C#N)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C25H20F7N3/c1-2-9-35(15-17-14-34-8-7-20(17)21-5-3-4-6-22(21)26)23(13-33)16-10-18(24(27,28)29)12-19(11-16)25(30,31)32/h3-8,10-12,14,23H,2,9,15H2,1H3

>  <InChI Key>
CFFCQINDFYKHJG-UHFFFAOYSA-N

