
 CHEMBL317333

 56 60  0  0  0  0  0  0  0  0999 V2000
    0.7297    1.8532    1.3153 C   0  0  0  0  0
   -0.6202    1.1678    1.5215 C   0  0  0  0  0
   -0.6855   -0.1499    0.8673 N   0  0  0  0  0
    0.4356   -1.0157    1.2843 C   0  0  0  0  0
    1.8168   -0.3566    1.1712 C   0  0  0  0  0
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    1.8430   -0.1742    4.1914 C   0  0  0  0  0
    1.8189    0.1760    5.5272 N   0  0  0  0  0
    1.8507    1.5667    5.6065 C   0  0  0  0  0
    1.9695    2.0616    4.3000 C   0  0  0  0  0
    2.0827    3.4623    4.1148 C   0  0  0  0  0
    2.0014    4.3694    5.1908 C   0  0  0  0  0
    1.8065    3.8284    6.4677 C   0  0  0  0  0
    1.7239    2.4487    6.6954 C   0  0  0  0  0
    2.0856    5.8298    4.9778 C   0  0  0  0  0
    1.9409    6.6335    6.0521 N   0  0  0  0  0
    2.0096    7.9592    5.8311 C   0  0  0  0  0
    2.2155    8.5110    4.5914 C   0  0  0  0  0
    2.3518    7.6130    3.5607 C   0  0  0  0  0
    2.2894    6.2782    3.7213 N   0  0  0  0  0
    1.7708   -0.7724    6.5952 C   0  0  0  0  0
    2.3728   -0.4982    7.8281 C   0  0  0  0  0
    2.3214   -1.4454    8.8536 C   0  0  0  0  0
    1.6768   -2.6593    8.6505 C   0  0  0  0  0
    1.0862   -2.9524    7.4304 C   0  0  0  0  0
    1.1372   -2.0130    6.3964 C   0  0  0  0  0
    1.6304   -3.5633    9.6388 F   0  0  0  0  0
   -1.9599   -0.8415    1.1834 C   0  0  0  0  0
   -3.2257   -0.1423    0.6662 C   0  0  0  0  0
   -4.4146   -0.9240    1.0350 C   0  0  0  0  0
   -5.3509   -1.5425    1.3310 N   0  0  0  0  0
    0.8899    2.0145    0.2404 H   0  0  0  0  0
    0.6963    2.8497    1.7653 H   0  0  0  0  0
   -1.3776    1.8302    1.0871 H   0  0  0  0  0
   -0.8378    1.0870    2.5939 H   0  0  0  0  0
    0.2752   -1.3669    2.3090 H   0  0  0  0  0
    0.4427   -1.9118    0.6509 H   0  0  0  0  0
    2.5836   -1.0365    1.5614 H   0  0  0  0  0
    2.0476   -0.2184    0.1062 H   0  0  0  0  0
    2.8320    1.4871    1.5769 H   0  0  0  0  0
    1.8585   -1.2170    3.9100 H   0  0  0  0  0
    2.2171    3.8486    3.1067 H   0  0  0  0  0
    1.7076    4.4936    7.3255 H   0  0  0  0  0
    1.5362    2.0942    7.7034 H   0  0  0  0  0
    1.8873    8.5822    6.7119 H   0  0  0  0  0
    2.2678    9.5800    4.4381 H   0  0  0  0  0
    2.5193    7.9501    2.5423 H   0  0  0  0  0
    2.9393    0.4118    8.0025 H   0  0  0  0  0
    2.7919   -1.2460    9.8099 H   0  0  0  0  0
    0.5859   -3.9045    7.2883 H   0  0  0  0  0
    0.6399   -2.2575    5.4600 H   0  0  0  0  0
   -2.0444   -0.9936    2.2692 H   0  0  0  0  0
   -1.9294   -1.8440    0.7331 H   0  0  0  0  0
   -3.1689   -0.0214   -0.4197 H   0  0  0  0  0
   -3.3264    0.8577    1.1049 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 22  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
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 12 13  2  0  0  0
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 13 16  1  0  0  0
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 15 45  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 46  1  0  0  0
 19 20  1  0  0  0
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 20 21  2  0  0  0
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 22 23  2  0  0  0
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 25 26  1  0  0  0
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 27 52  1  0  0  0
 29 30  1  0  0  0
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 30 55  1  0  0  0
 30 56  1  0  0  0
 31 32  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL317333

>  <PubChem CID>
10310103

>  <Formula>
C26H24FN5

>  <Molecular Weight>
425.511000

>  <IUPAC Name>
3-[4-[1-(4-fluorophenyl)-5-pyrimidin-2-ylindol-3-yl]piperidin-1-yl]propanenitrile

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCC1C2=CN(C3=C2C=C(C=C3)C4=NC=CC=N4)C5=CC=C(C=C5)F)CCC#N

>  <Isomeric SMILES>
C1CN(CCC1C2=CN(C3=C2C=C(C=C3)C4=NC=CC=N4)C5=CC=C(C=C5)F)CCC#N

>  <InChI Std. ID>
InChI=1S/C26H24FN5/c27-21-4-6-22(7-5-21)32-18-24(19-9-15-31(16-10-19)14-1-11-28)23-17-20(3-8-25(23)32)26-29-12-2-13-30-26/h2-8,12-13,17-19H,1,9-10,14-16H2

>  <InChI Key>
ALBWWALSEOWKRA-UHFFFAOYSA-N

