
 CHEMBL111189

 59 62  0  0  0  0  0  0  0  0999 V2000
    1.1742   -0.7593   -0.1056 C   0  0  0  0  0
    1.0321   -2.2786   -0.2799 C   0  0  0  0  0
    0.0305   -2.5693   -1.3501 C   0  0  0  0  0
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   -0.7513   -4.0770   -1.4728 S   0  0  0  0  0
    0.1861   -0.3352   -2.4033 C   0  0  0  0  0
   -0.2048    0.4758   -3.2399 O   0  0  0  0  0
    1.3228    0.0150   -1.4362 C   0  0  0  0  0
    2.6934   -0.2215   -2.0970 C   0  0  0  0  0
    2.9348    0.7015   -3.3129 C   0  0  0  0  0
    4.2808    0.6702   -3.8998 N   0  0  0  0  0
    4.6369   -0.6352   -4.4733 C   0  0  0  0  0
    6.0886   -0.6963   -5.0000 C   0  0  0  0  0
    7.1114   -0.2840   -4.0142 N   0  0  0  0  0
    6.7568    1.0891   -3.5801 C   0  0  0  0  0
    5.3187    1.2306   -3.0210 C   0  0  0  0  0
    7.1947   -1.1848   -2.8473 C   0  0  0  0  0
    7.6539   -2.6140   -3.1736 C   0  0  0  0  0
    9.0049   -2.6741   -3.8846 C   0  0  0  0  0
   10.1480   -2.2074   -2.9995 C   0  0  0  0  0
   10.0670   -2.2108   -1.7714 O   0  0  0  0  0
   11.4264   -1.7771   -3.6397 C   0  0  0  0  0
   11.6821   -1.9665   -5.0057 C   0  0  0  0  0
   12.8962   -1.5462   -5.5556 C   0  0  0  0  0
   13.8508   -0.9475   -4.7428 C   0  0  0  0  0
   13.6184   -0.7598   -3.3864 C   0  0  0  0  0
   12.4057   -1.1748   -2.8331 C   0  0  0  0  0
   15.0129   -0.5494   -5.2750 F   0  0  0  0  0
    0.2773   -0.3858    0.4076 H   0  0  0  0  0
    2.0214   -0.5459    0.5572 H   0  0  0  0  0
    0.7259   -2.7220    0.6752 H   0  0  0  0  0
    1.9973   -2.7199   -0.5533 H   0  0  0  0  0
   -1.7723   -1.7652   -4.0569 H   0  0  0  0  0
   -2.3245   -4.2442   -3.3346 H   0  0  0  0  0
    1.2250    1.0823   -1.1973 H   0  0  0  0  0
    2.7781   -1.2687   -2.4077 H   0  0  0  0  0
    3.4646   -0.0493   -1.3387 H   0  0  0  0  0
    2.7012    1.7369   -3.0349 H   0  0  0  0  0
    2.2245    0.4440   -4.1073 H   0  0  0  0  0
    3.9640   -0.8505   -5.3124 H   0  0  0  0  0
    4.5028   -1.4411   -3.7446 H   0  0  0  0  0
    6.3018   -1.6997   -5.3839 H   0  0  0  0  0
    6.1741   -0.0388   -5.8766 H   0  0  0  0  0
    7.4778    1.4440   -2.8332 H   0  0  0  0  0
    6.8716    1.7635   -4.4397 H   0  0  0  0  0
    5.2947    0.7649   -2.0310 H   0  0  0  0  0
    5.1175    2.2985   -2.8710 H   0  0  0  0  0
    6.2390   -1.2567   -2.3161 H   0  0  0  0  0
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    8.9584   -2.0725   -4.7966 H   0  0  0  0  0
    9.2131   -3.7126   -4.1662 H   0  0  0  0  0
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   13.1024   -1.6846   -6.6129 H   0  0  0  0  0
   14.3786   -0.2940   -2.7675 H   0  0  0  0  0
   12.2259   -1.0276   -1.7697 H   0  0  0  0  0
  1 10  1  0  0  0
  1  2  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  4  2  0  0  0
  3  7  1  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
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 10 37  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
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 13 14  1  0  0  0
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 28 58  1  0  0  0
 29 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL111189

>  <PubChem CID>
10693836

>  <Formula>
C24H29FN2O2S

>  <Molecular Weight>
428.566000

>  <IUPAC Name>
5-[2-[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CC2=C(C=CS2)C(=O)C1CCN3CCN(CC3)CCCC(=O)C4=CC=C(C=C4)F

>  <Isomeric SMILES>
C1CC2=C(C=CS2)C(=O)C1CCN3CCN(CC3)CCCC(=O)C4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C24H29FN2O2S/c25-20-6-3-18(4-7-20)22(28)2-1-11-26-13-15-27(16-14-26)12-9-19-5-8-23-21(24(19)29)10-17-30-23/h3-4,6-7,10,17,19H,1-2,5,8-9,11-16H2

>  <InChI Key>
AWPTVVFLXLCOBI-UHFFFAOYSA-N

