
 CHEMBL163180

 47 50  0  0  0  0  0  0  0  0999 V2000
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    4.4451   -2.8229    0.7829 C   0  0  0  0  0
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    3.9063   -1.8524   -2.0018 C   0  0  0  0  0
    3.6668   -1.4563   -3.1397 O   0  0  0  0  0
    4.6233   -0.9754   -0.9601 C   0  0  0  0  0
    5.4750    0.1310   -1.6102 C   0  0  0  0  0
    6.6241   -0.3026   -2.5380 C   0  0  0  0  0
    7.6984   -1.0835   -1.9079 N   0  0  0  0  0
    8.6919   -1.5257   -2.9194 C   0  0  0  0  0
    9.6147   -0.4151   -3.4879 C   0  0  0  0  0
   10.2610    0.3511   -2.4030 N   0  0  0  0  0
    9.3219    0.8148   -1.3614 C   0  0  0  0  0
    8.4396   -0.3457   -0.8575 C   0  0  0  0  0
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   12.1339    1.1136   -3.7641 C   0  0  0  0  0
   12.9943    2.1331   -4.1745 C   0  0  0  0  0
   12.8420    3.4036   -3.6448 C   0  0  0  0  0
   11.8352    3.5935   -2.7204 C   0  0  0  0  0
   10.9907    2.6195   -2.3149 N   0  0  0  0  0
    5.8631   -1.1954    0.8203 H   0  0  0  0  0
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    5.8551    0.7970   -0.8273 H   0  0  0  0  0
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    7.0241    0.6009   -3.0134 H   0  0  0  0  0
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    9.3238   -2.2909   -2.4483 H   0  0  0  0  0
   10.3614   -0.9134   -4.1160 H   0  0  0  0  0
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    8.6784    1.6180   -1.7441 H   0  0  0  0  0
    9.0830   -1.0701   -0.3391 H   0  0  0  0  0
    7.7588    0.0260   -0.0856 H   0  0  0  0  0
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   13.7828    1.9264   -4.8914 H   0  0  0  0  0
   13.4947    4.2193   -3.9343 H   0  0  0  0  0
   11.6726    4.5636   -2.2598 H   0  0  0  0  0
  1 10  1  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL163180

>  <PubChem CID>
11121409

>  <Formula>
C19H23N3OS

>  <Molecular Weight>
341.473000

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

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC2=C(C=CS2)C(=O)C1CCN3CCN(CC3)C4=CC=CC=N4

>  <Isomeric SMILES>
C1CC2=C(C=CS2)C(=O)C1CCN3CCN(CC3)C4=CC=CC=N4

>  <InChI Std. ID>
InChI=1S/C19H23N3OS/c23-19-15(4-5-17-16(19)7-14-24-17)6-9-21-10-12-22(13-11-21)18-3-1-2-8-20-18/h1-3,7-8,14-15H,4-6,9-13H2

>  <InChI Key>
IPJFWVDFCLGEQX-UHFFFAOYSA-N

