
 CHEMBL111509

 56 59  0  0  0  0  0  0  0  0999 V2000
    0.8612    1.2905   -0.4824 C   0  0  0  0  0
   -0.6161    1.2830   -0.0369 C   0  0  0  0  0
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    0.9417   -1.0775   -0.5221 C   0  0  0  0  0
    1.6345    0.1277   -0.0072 N   0  0  0  0  0
    1.7668    0.0618    1.4606 C   0  0  0  0  0
    2.5208    1.2601    2.0598 C   0  0  0  0  0
    2.6643    1.1545    3.5786 C   0  0  0  0  0
    3.4402   -0.0700    4.0193 C   0  0  0  0  0
    2.8876   -0.9731    4.6457 O   0  0  0  0  0
    4.8772   -0.2060    3.6480 C   0  0  0  0  0
    5.4205   -1.4976    3.5794 C   0  0  0  0  0
    6.7493   -1.6796    3.1941 C   0  0  0  0  0
    7.5308   -0.5720    2.8891 C   0  0  0  0  0
    7.0119    0.7157    2.9681 C   0  0  0  0  0
    5.6807    0.9032    3.3514 C   0  0  0  0  0
    8.8040   -0.7455    2.5133 F   0  0  0  0  0
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   -3.5962    1.1654    0.0718 C   0  0  0  0  0
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   -5.5102    1.2020   -1.4175 C   0  0  0  0  0
   -6.2330    1.2548   -2.3978 O   0  0  0  0  0
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   -4.9017    0.9800    0.7990 C   0  0  0  0  0
    0.8997    1.3065   -1.5807 H   0  0  0  0  0
    1.3368    2.2289   -0.1793 H   0  0  0  0  0
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   -0.6657    1.4405    1.0478 H   0  0  0  0  0
   -0.6250   -1.4288    0.9201 H   0  0  0  0  0
   -1.0022   -1.9984   -0.7009 H   0  0  0  0  0
    1.4596   -1.9828   -0.1811 H   0  0  0  0  0
    1.0306   -1.0851   -1.6168 H   0  0  0  0  0
    2.3263   -0.8505    1.7013 H   0  0  0  0  0
    0.7964   -0.0292    1.9611 H   0  0  0  0  0
    1.9797    2.1904    1.8565 H   0  0  0  0  0
    3.5016    1.3498    1.5807 H   0  0  0  0  0
    1.6677    1.1013    4.0357 H   0  0  0  0  0
    3.1332    2.0528    3.9930 H   0  0  0  0  0
    4.8057   -2.3653    3.8127 H   0  0  0  0  0
    7.1748   -2.6759    3.1262 H   0  0  0  0  0
    7.6452    1.5639    2.7282 H   0  0  0  0  0
    5.2983    1.9171    3.4102 H   0  0  0  0  0
   -2.4883   -0.1852    1.3447 H   0  0  0  0  0
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   -3.5548    0.6388   -2.0786 H   0  0  0  0  0
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   -6.5909    0.5431    3.6996 H   0  0  0  0  0
   -4.2717    0.8234    2.8615 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL111509

>  <PubChem CID>
10810641

>  <Formula>
C24H27FN2O2

>  <Molecular Weight>
394.490000

>  <IUPAC Name>
3-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]-2,3-dihydroinden-1-one

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)CC3CC(=O)C4=CC=CC=C34

>  <Isomeric SMILES>
C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)CC3CC(=O)C4=CC=CC=C34

>  <InChI Std. ID>
InChI=1S/C24H27FN2O2/c25-20-9-7-18(8-10-20)23(28)6-3-11-26-12-14-27(15-13-26)17-19-16-24(29)22-5-2-1-4-21(19)22/h1-2,4-5,7-10,19H,3,6,11-17H2

>  <InChI Key>
DLVXCUGDQCNSLY-UHFFFAOYSA-N

