
 CHEMBL1836792

 55 58  0  0  0  0  0  0  0  0999 V2000
    0.4716   -1.4437   -1.5593 C   0  0  0  0  0
    1.3352   -1.0103   -0.3641 C   0  0  0  0  0
    1.6138    0.4377   -0.3760 N   0  0  0  0  0
    2.3136    0.8195   -1.6138 C   0  0  0  0  0
    1.8521    0.1192   -2.8621 C   0  0  0  0  0
    1.0196   -0.9386   -2.8717 C   0  0  0  0  0
    0.6413   -1.6374   -4.1233 C   0  0  0  0  0
   -0.6175   -2.2430   -4.2625 C   0  0  0  0  0
   -0.9678   -2.9505   -5.4279 C   0  0  0  0  0
   -0.0387   -3.0446   -6.4731 C   0  0  0  0  0
    1.2154   -2.4543   -6.3516 C   0  0  0  0  0
    1.5522   -1.7646   -5.1848 C   0  0  0  0  0
   -2.3170   -3.6099   -5.5653 C   0  0  0  0  0
   -3.0387   -3.1099   -6.6066 F   0  0  0  0  0
   -2.2192   -4.9504   -5.7907 F   0  0  0  0  0
   -3.1083   -3.4765   -4.4645 F   0  0  0  0  0
    2.4036    0.7877    0.8212 C   0  0  0  0  0
    2.7264    2.2835    0.9629 C   0  0  0  0  0
    3.6264    2.5234    2.1809 C   0  0  0  0  0
    4.1133    3.9748    2.2500 C   0  0  0  0  0
    5.1512    4.1907    3.3563 C   0  0  0  0  0
    5.4739    5.6516    3.5669 C   0  0  0  0  0
    6.8278    5.8740    3.3108 C   0  0  0  0  0
    7.4169    7.1171    3.4210 C   0  0  0  0  0
    6.5986    8.1771    3.8167 C   0  0  0  0  0
    5.2392    7.9588    4.0870 C   0  0  0  0  0
    4.6592    6.6959    3.9672 C   0  0  0  0  0
    4.4793    8.9924    4.4727 F   0  0  0  0  0
    7.4390    4.6873    2.9520 N   0  0  0  0  0
    6.5404    3.6298    2.9586 C   0  0  0  0  0
    6.8235    2.4734    2.6931 O   0  0  0  0  0
   -0.5509   -1.0674   -1.4272 H   0  0  0  0  0
    0.4240   -2.5396   -1.5591 H   0  0  0  0  0
    0.7957   -1.2774    0.5533 H   0  0  0  0  0
    2.2726   -1.5840   -0.3652 H   0  0  0  0  0
    3.3923    0.6343   -1.5260 H   0  0  0  0  0
    2.1740    1.8949   -1.7748 H   0  0  0  0  0
    2.2549    0.5247   -3.7856 H   0  0  0  0  0
   -1.3481   -2.1643   -3.4584 H   0  0  0  0  0
   -0.2900   -3.5864   -7.3838 H   0  0  0  0  0
    1.9388   -2.5373   -7.1591 H   0  0  0  0  0
    2.5521   -1.3428   -5.1106 H   0  0  0  0  0
    3.3409    0.2148    0.8294 H   0  0  0  0  0
    1.8410    0.4854    1.7143 H   0  0  0  0  0
    1.7998    2.8616    1.0605 H   0  0  0  0  0
    3.2483    2.6487    0.0718 H   0  0  0  0  0
    4.4827    1.8444    2.1204 H   0  0  0  0  0
    3.0834    2.2716    3.0998 H   0  0  0  0  0
    3.2434    4.6229    2.4154 H   0  0  0  0  0
    4.5402    4.2645    1.2807 H   0  0  0  0  0
    4.8512    3.7416    4.3097 H   0  0  0  0  0
    8.4694    7.2726    3.2137 H   0  0  0  0  0
    7.0054    9.1786    3.9225 H   0  0  0  0  0
    3.6073    6.5559    4.1866 H   0  0  0  0  0
    8.4141    4.5684    2.7219 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 17  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5 38  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 39  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 11 12  2  0  0  0
 11 41  1  0  0  0
 12 42  1  0  0  0
 13 16  1  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 17 44  1  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 18 46  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 19 48  1  0  0  0
 20 21  1  0  0  0
 20 49  1  0  0  0
 20 50  1  0  0  0
 21 22  1  0  0  0
 21 30  1  0  0  0
 21 51  1  0  0  0
 22 27  1  0  0  0
 22 23  2  0  0  0
 23 29  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 52  1  0  0  0
 25 26  1  0  0  0
 25 53  1  0  0  0
 26 27  2  0  0  0
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 29 30  1  0  0  0
 29 55  1  0  0  0
 30 31  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL1836792

>  <PubChem CID>
11532105

>  <Formula>
C24H24F4N2O

>  <Molecular Weight>
432.463000

>  <IUPAC Name>
5-fluoro-3-[4-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3-dihydroindol-2-one

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CC=C1C2=CC(=CC=C2)C(F)(F)F)CCCCC3C4=C(C=CC(=C4)F)NC3=O

>  <Isomeric SMILES>
C1CN(CC=C1C2=CC(=CC=C2)C(F)(F)F)CCCCC3C4=C(C=CC(=C4)F)NC3=O

>  <InChI Std. ID>
InChI=1S/C24H24F4N2O/c25-19-7-8-22-21(15-19)20(23(31)29-22)6-1-2-11-30-12-9-16(10-13-30)17-4-3-5-18(14-17)24(26,27)28/h3-5,7-9,14-15,20H,1-2,6,10-13H2,(H,29,31)

>  <InChI Key>
AFFLRZAJRVFCHF-UHFFFAOYSA-N

