
 CHEMBL1836784

 59 62  0  0  0  0  0  0  0  0999 V2000
    3.3659   -0.6946    1.7955 C   0  0  0  0  0
    2.8760    0.6763    1.3434 C   0  0  0  0  0
    3.8690    1.4989    0.4874 C   0  0  0  0  0
    3.2756    2.8778    0.2464 C   0  0  0  0  0
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    1.8403    4.6170   -0.5366 C   0  0  0  0  0
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    3.7683    5.1852    0.8416 C   0  0  0  0  0
    4.0577    3.8383    0.8883 C   0  0  0  0  0
    5.1266    3.2324    1.5256 N   0  0  0  0  0
    5.1321    1.8570    1.3191 C   0  0  0  0  0
    5.9993    1.0965    1.7187 O   0  0  0  0  0
    4.2568    0.7793   -0.8231 C   0  0  0  0  0
    5.1612    1.5863   -1.7692 C   0  0  0  0  0
    5.5246    0.7669   -3.0126 C   0  0  0  0  0
    6.4730    1.5532   -3.9274 C   0  0  0  0  0
    6.8202    0.8453   -5.1724 N   0  0  0  0  0
    7.7034    1.6843   -6.0164 C   0  0  0  0  0
    9.1363    1.9133   -5.4697 C   0  0  0  0  0
    9.8018    0.6523   -5.0480 N   0  0  0  0  0
    8.9288   -0.2845   -4.3030 C   0  0  0  0  0
    7.5378   -0.4294   -4.9548 C   0  0  0  0  0
   11.1265    0.8052   -4.5841 C   0  0  0  0  0
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   13.8108    1.1329   -3.6878 C   0  0  0  0  0
   12.9426    0.2975   -2.9997 C   0  0  0  0  0
   11.6240    0.1332   -3.4495 C   0  0  0  0  0
   14.1880    2.5758   -5.5071 F   0  0  0  0  0
    2.5669   -1.2114    2.3381 H   0  0  0  0  0
    4.2184   -0.6121    2.4755 H   0  0  0  0  0
    3.6502   -1.3288    0.9516 H   0  0  0  0  0
    2.5988    1.2431    2.2431 H   0  0  0  0  0
    1.9450    0.5306    0.7790 H   0  0  0  0  0
    1.5344    2.5234   -0.9807 H   0  0  0  0  0
    0.9670    4.9428   -1.0982 H   0  0  0  0  0
    2.3769    6.6266    0.0495 H   0  0  0  0  0
    4.3881    5.9201    1.3412 H   0  0  0  0  0
    5.8540    3.7090    2.0373 H   0  0  0  0  0
    3.3455    0.4999   -1.3682 H   0  0  0  0  0
    4.7790   -0.1547   -0.5825 H   0  0  0  0  0
    6.0814    1.8757   -1.2485 H   0  0  0  0  0
    4.6610    2.5081   -2.0852 H   0  0  0  0  0
    4.6126    0.5014   -3.5608 H   0  0  0  0  0
    5.9953   -0.1654   -2.6830 H   0  0  0  0  0
    7.3641    1.8346   -3.3549 H   0  0  0  0  0
    5.9700    2.4909   -4.1982 H   0  0  0  0  0
    7.2274    2.6545   -6.2060 H   0  0  0  0  0
    7.7819    1.2041   -7.0015 H   0  0  0  0  0
    9.6947    2.4015   -6.2752 H   0  0  0  0  0
    9.1013    2.6095   -4.6225 H   0  0  0  0  0
    9.3845   -1.2824   -4.2888 H   0  0  0  0  0
    8.8073    0.0514   -3.2658 H   0  0  0  0  0
    7.6595   -0.9203   -5.9304 H   0  0  0  0  0
    6.9259   -1.1252   -4.3711 H   0  0  0  0  0
   11.7709    2.1256   -6.1906 H   0  0  0  0  0
   14.8337    1.2741   -3.3566 H   0  0  0  0  0
   13.2806   -0.2306   -2.1119 H   0  0  0  0  0
   10.9941   -0.5314   -2.8659 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3 11  1  0  0  0
  3  4  1  0  0  0
  3 13  1  0  0  0
  4  9  1  0  0  0
  4  5  2  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
  7  8  1  0  0  0
  7 37  1  0  0  0
  8  9  2  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
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 10 39  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
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 14 15  1  0  0  0
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 27 28  2  0  0  0
 27 58  1  0  0  0
 28 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1836784

>  <PubChem CID>
54758204

>  <Formula>
C24H30FN3O

>  <Molecular Weight>
395.522000

>  <IUPAC Name>
3-ethyl-3-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-1H-indol-2-one

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC1(C2=CC=CC=C2NC1=O)CCCCN3CCN(CC3)C4=CC(=CC=C4)F

>  <Isomeric SMILES>
CCC1(C2=CC=CC=C2NC1=O)CCCCN3CCN(CC3)C4=CC(=CC=C4)F

>  <InChI Std. ID>
InChI=1S/C24H30FN3O/c1-2-24(21-10-3-4-11-22(21)26-23(24)29)12-5-6-13-27-14-16-28(17-15-27)20-9-7-8-19(25)18-20/h3-4,7-11,18H,2,5-6,12-17H2,1H3,(H,26,29)

>  <InChI Key>
AWGFZNMQYCSMBR-UHFFFAOYSA-N

