
 CHEMBL336842

 55 59  0  0  0  0  0  0  0  0999 V2000
    0.5065    1.5045   -0.4419 C   0  0  0  0  0
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    2.1433    1.3617    2.2214 C   0  0  0  0  0
    3.5997    1.6651    1.8252 C   0  0  0  0  0
    4.5694    0.5758    2.2196 C   0  0  0  0  0
    5.0052   -0.4286    1.3759 C   0  0  0  0  0
    6.1049   -1.4952    2.1147 S   0  0  0  0  0
    6.0568   -0.6328    3.6019 C   0  0  0  0  0
    5.1846    0.4599    3.5315 C   0  0  0  0  0
    5.0440    1.2615    4.6944 C   0  0  0  0  0
    5.7599    0.9547    5.8504 C   0  0  0  0  0
    6.6192   -0.1265    5.8994 C   0  0  0  0  0
    6.7795   -0.9379    4.7757 C   0  0  0  0  0
    5.6108    1.7265    6.9351 F   0  0  0  0  0
    3.7009    1.9909    0.4395 O   0  0  0  0  0
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   -3.5175    0.4924   -1.9670 C   0  0  0  0  0
   -4.9004    0.2719   -2.0939 C   0  0  0  0  0
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   -3.6487    1.8555   -3.8483 C   0  0  0  0  0
   -2.8727    1.4562   -2.7171 O   0  0  0  0  0
    0.7084    1.7053   -1.5034 H   0  0  0  0  0
    0.7465    2.4408    0.0730 H   0  0  0  0  0
   -1.5564    2.0519   -0.7161 H   0  0  0  0  0
   -1.2736    1.1529    0.7732 H   0  0  0  0  0
   -0.6800   -1.4675    0.5003 H   0  0  0  0  0
   -0.7007   -2.0715   -1.1696 H   0  0  0  0  0
    1.6285   -1.6686   -0.3942 H   0  0  0  0  0
    1.2115   -0.6959   -1.7850 H   0  0  0  0  0
    2.0139   -0.7029    1.6677 H   0  0  0  0  0
    0.4564    0.0751    1.8485 H   0  0  0  0  0
    2.1003    1.1179    3.2911 H   0  0  0  0  0
    1.5514    2.2759    2.0953 H   0  0  0  0  0
    3.8994    2.5790    2.3525 H   0  0  0  0  0
    4.7272   -0.5800    0.3415 H   0  0  0  0  0
    4.3867    2.1251    4.7033 H   0  0  0  0  0
    7.1661   -0.3374    6.8130 H   0  0  0  0  0
    7.4554   -1.7884    4.8031 H   0  0  0  0  0
    3.1025    1.3722   -0.0316 H   0  0  0  0  0
   -6.5869   -0.9165   -1.4818 H   0  0  0  0  0
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   -5.6500    2.5271   -4.2814 H   0  0  0  0  0
   -5.1002    2.9369   -2.6443 H   0  0  0  0  0
   -3.1781    2.7464   -4.2765 H   0  0  0  0  0
   -3.6141    1.0566   -4.5998 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
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  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  1  0  0  0
  3 21  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 20  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
 10 11  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL336842

>  <PubChem CID>
10180988

>  <Formula>
C23H25FN2O3S

>  <Molecular Weight>
428.522000

>  <IUPAC Name>
3-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CN(CCN1CCC(C2=CSC3=C2C=C(C=C3)F)O)C4=C5C(=CC=C4)OCCO5

>  <Isomeric SMILES>
C1CN(CCN1CCC(C2=CSC3=C2C=C(C=C3)F)O)C4=C5C(=CC=C4)OCCO5

>  <InChI Std. ID>
InChI=1S/C23H25FN2O3S/c24-16-4-5-22-17(14-16)18(15-30-22)20(27)6-7-25-8-10-26(11-9-25)19-2-1-3-21-23(19)29-13-12-28-21/h1-5,14-15,20,27H,6-13H2

>  <InChI Key>
HHHBXYJMJDRSJI-UHFFFAOYSA-N

