
 CHEMBL318249

 69 74  0  0  0  0  0  0  0  0999 V2000
    4.6012   -0.1661    1.9226 C   0  0  0  0  0
    4.7531    0.3886    0.5176 C   0  0  0  0  0
    3.7985    1.4376    0.2400 N   0  0  0  0  0
    3.9715    2.7838    0.3658 C   0  0  0  0  0
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    1.9105    2.2785   -0.3465 N   0  0  0  0  0
    2.5644    1.1350   -0.1921 N   0  0  0  0  0
    2.3723    4.7109   -0.0486 C   0  0  0  0  0
    3.3213    5.7397    0.0523 C   0  0  0  0  0
    2.9275    7.1002    0.0123 C   0  0  0  0  0
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    1.4486    8.7999   -0.0572 N   0  0  0  0  0
    2.7241    9.3347   -0.0448 C   0  0  0  0  0
    3.6650    8.3287    0.0233 C   0  0  0  0  0
    5.1734    8.4552    0.1018 C   0  0  0  0  0
    5.7708    9.5663   -0.7770 C   0  0  0  0  0
    5.8108   10.9441   -0.1071 C   0  0  0  0  0
    6.3574   10.9501    1.2576 N   0  0  0  0  0
    5.6304    9.9807    2.0911 C   0  0  0  0  0
    5.6680    8.5510    1.5514 C   0  0  0  0  0
    7.8162   10.7350    1.3031 C   0  0  0  0  0
    8.6322   11.9450    0.8055 C   0  0  0  0  0
   10.0655   11.7245    0.9005 N   0  0  0  0  0
   10.8041   11.8509    2.1386 C   0  0  0  0  0
   12.2237   11.4771    1.7279 C   0  0  0  0  0
   12.0323   10.7184    0.5232 N   0  0  0  0  0
   10.7711   10.9417   -0.0098 C   0  0  0  0  0
   10.3742   10.5038   -1.0738 O   0  0  0  0  0
    0.2542    9.5853   -0.0294 C   0  0  0  0  0
    0.2516   10.8742   -0.5908 C   0  0  0  0  0
   -0.9082   11.6529   -0.5600 C   0  0  0  0  0
   -2.0557   11.1529    0.0411 C   0  0  0  0  0
   -2.0654    9.8897    0.6184 C   0  0  0  0  0
   -0.9094    9.1043    0.5882 C   0  0  0  0  0
   -3.1650   11.9024    0.0726 F   0  0  0  0  0
    5.3366   -0.9565    2.1015 H   0  0  0  0  0
    3.6020   -0.5876    2.0758 H   0  0  0  0  0
    4.7511    0.6170    2.6735 H   0  0  0  0  0
    4.6103   -0.4001   -0.2291 H   0  0  0  0  0
    5.7565    0.8052    0.3775 H   0  0  0  0  0
    4.8953    3.2212    0.7111 H   0  0  0  0  0
    4.3781    5.5077    0.1368 H   0  0  0  0  0
   -0.4418    6.6027   -0.4075 H   0  0  0  0  0
    0.2784    4.2705   -0.3247 H   0  0  0  0  0
    2.8582   10.4052   -0.0174 H   0  0  0  0  0
    5.5685    7.5137   -0.3059 H   0  0  0  0  0
    5.2312    9.6391   -1.7294 H   0  0  0  0  0
    6.7989    9.2818   -1.0370 H   0  0  0  0  0
    6.3593   11.6400   -0.7510 H   0  0  0  0  0
    4.8006   11.3640   -0.0653 H   0  0  0  0  0
    6.0287    9.9959    3.1133 H   0  0  0  0  0
    4.5883   10.3104    2.1877 H   0  0  0  0  0
    6.6982    8.1757    1.5995 H   0  0  0  0  0
    5.0795    7.8992    2.2091 H   0  0  0  0  0
    8.1139    9.8352    0.7526 H   0  0  0  0  0
    8.1115   10.5598    2.3459 H   0  0  0  0  0
    8.3886   12.8464    1.3788 H   0  0  0  0  0
    8.4109   12.1432   -0.2480 H   0  0  0  0  0
   10.4042   11.1300    2.8592 H   0  0  0  0  0
   10.7270   12.8644    2.5407 H   0  0  0  0  0
   12.8167   12.3628    1.4777 H   0  0  0  0  0
   12.7476   10.8809    2.4787 H   0  0  0  0  0
   12.7507   10.2907   -0.0438 H   0  0  0  0  0
    1.1260   11.2801   -1.0931 H   0  0  0  0  0
   -0.9232   12.6428   -1.0053 H   0  0  0  0  0
   -2.9678    9.5282    1.1016 H   0  0  0  0  0
   -0.9299    8.1486    1.1039 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  4  5  2  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
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  9 44  1  0  0  0
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 24 25  1  0  0  0
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 29 30  2  0  0  0
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 32 33  1  0  0  0
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 33 34  2  0  0  0
 33 67  1  0  0  0
 34 35  1  0  0  0
 34 37  1  0  0  0
 35 36  2  0  0  0
 35 68  1  0  0  0
 36 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL318249

>  <PubChem CID>
9848876

>  <Formula>
C28H32FN7O

>  <Molecular Weight>
501.610000

>  <IUPAC Name>
1-[2-[4-[5-(1-ethyltriazol-4-yl)-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]imidazolidin-2-one

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCN1C=C(N=N1)C2=CC3=C(C=C2)N(C=C3C4CCN(CC4)CCN5CCNC5=O)C6=CC=C(C=C6)F

>  <Isomeric SMILES>
CCN1C=C(N=N1)C2=CC3=C(C=C2)N(C=C3C4CCN(CC4)CCN5CCNC5=O)C6=CC=C(C=C6)F

>  <InChI Std. ID>
InChI=1S/C28H32FN7O/c1-2-35-19-26(31-32-35)21-3-8-27-24(17-21)25(18-36(27)23-6-4-22(29)5-7-23)20-9-12-33(13-10-20)15-16-34-14-11-30-28(34)37/h3-8,17-20H,2,9-16H2,1H3,(H,30,37)

>  <InChI Key>
CJGRIFQTJRPEFT-UHFFFAOYSA-N

