
 CHEMBL2112696

 54 58  0  0  0  0  0  0  0  0999 V2000
    0.2158   -0.1742   -1.1071 C   0  0  0  0  0
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   -4.5678    0.9240    2.1490 C   0  0  0  0  0
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   -6.0776    3.2931    1.8039 C   0  0  0  0  0
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   -4.4266    4.4810    2.9812 F   0  0  0  0  0
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    1.1148   -0.5785   -1.5927 H   0  0  0  0  0
    0.5288    0.7811   -0.6671 H   0  0  0  0  0
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   -1.6495    0.7115   -1.7687 H   0  0  0  0  0
   -2.6786   -1.9754   -1.2296 H   0  0  0  0  0
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    0.2795   -2.7795   -1.2184 H   0  0  0  0  0
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  1  6  1  0  0  0
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  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  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
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M  END

>  <Chemical Name>
CHEMBL2112696

>  <PubChem CID>
71449095

>  <Formula>
C24H24FN3OS

>  <Molecular Weight>
421.534000

>  <IUPAC Name>
1-(5-fluoro-1-benzothiophen-3-yl)-3-(4-quinolin-2-ylpiperazin-1-yl)propan-1-ol

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCN1CCC(C2=CSC3=C2C=C(C=C3)F)O)C4=NC5=CC=CC=C5C=C4

>  <Isomeric SMILES>
C1CN(CCN1CCC(C2=CSC3=C2C=C(C=C3)F)O)C4=NC5=CC=CC=C5C=C4

>  <InChI Std. ID>
InChI=1S/C24H24FN3OS/c25-18-6-7-23-19(15-18)20(16-30-23)22(29)9-10-27-11-13-28(14-12-27)24-8-5-17-3-1-2-4-21(17)26-24/h1-8,15-16,22,29H,9-14H2

>  <InChI Key>
SKZALCXJWOZPOG-UHFFFAOYSA-N

