
 CHEMBL1771109

 67 71  0  0  0  0  0  0  0  0999 V2000
   11.4539    0.2429   -4.8197 C   0  0  0  0  0
   10.1336    0.4130   -4.3251 O   0  0  0  0  0
    9.4930    1.6029   -4.5616 C   0  0  0  0  0
   10.1848    2.7571   -4.9641 C   0  0  0  0  0
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    8.0996    1.6701   -4.3019 C   0  0  0  0  0
    7.2785    0.6023   -3.8536 N   0  0  0  0  0
    7.1261    0.6555   -2.3806 C   0  0  0  0  0
    6.2623   -0.5123   -1.8384 C   0  0  0  0  0
    6.6616   -1.8666   -2.3071 N   0  0  0  0  0
    6.6266   -1.8107   -3.7912 C   0  0  0  0  0
    7.5522   -0.7398   -4.4122 C   0  0  0  0  0
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    9.9172   -3.8157   -1.5539 C   0  0  0  0  0
   10.5589   -5.0901   -2.1020 C   0  0  0  0  0
   11.8933   -5.3288   -1.5614 N   0  0  0  0  0
   12.0152   -5.9853   -0.2651 C   0  0  0  0  0
   13.3316   -6.7488   -0.1468 C   0  0  0  0  0
   14.4849   -5.8523   -0.5032 C   0  0  0  0  0
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   12.8679   -3.8142   -3.0103 O   0  0  0  0  0
   15.3739   -3.9903   -1.7751 C   0  0  0  0  0
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   16.8529   -5.2666   -0.3221 C   0  0  0  0  0
   15.7636   -6.0833    0.0262 C   0  0  0  0  0
   18.1823   -5.5125    0.2232 C   0  0  0  0  0
   19.3048   -4.7311    0.4243 C   0  0  0  0  0
   20.3016   -5.5802    0.9645 C   0  0  0  0  0
   19.7311   -6.8268    1.0566 C   0  0  0  0  0
   18.4465   -6.7940    0.6199 O   0  0  0  0  0
   11.7186   -0.8129   -4.7063 H   0  0  0  0  0
   12.1656    0.8296   -4.2306 H   0  0  0  0  0
   11.5222    0.4883   -5.8854 H   0  0  0  0  0
   11.2525    2.7415   -5.1541 H   0  0  0  0  0
   10.0779    4.8650   -5.3979 H   0  0  0  0  0
    7.6458    5.0135   -4.9242 H   0  0  0  0  0
    6.3980    2.9992   -4.2425 H   0  0  0  0  0
    6.6308    1.5921   -2.0909 H   0  0  0  0  0
    8.1094    0.6480   -1.8932 H   0  0  0  0  0
    6.2584   -0.4851   -0.7414 H   0  0  0  0  0
    5.2184   -0.3448   -2.1368 H   0  0  0  0  0
    6.8583   -2.7934   -4.2156 H   0  0  0  0  0
    5.5924   -1.6082   -4.1026 H   0  0  0  0  0
    8.5723   -1.0809   -4.2389 H   0  0  0  0  0
    7.3887   -0.7176   -5.4964 H   0  0  0  0  0
    7.9116   -2.2071   -0.6624 H   0  0  0  0  0
    8.7399   -1.4441   -2.0073 H   0  0  0  0  0
    8.6465   -3.6154   -3.2734 H   0  0  0  0  0
    7.8472   -4.3661   -1.8862 H   0  0  0  0  0
    9.8220   -3.8794   -0.4625 H   0  0  0  0  0
   10.5710   -2.9590   -1.7600 H   0  0  0  0  0
   10.6465   -5.0126   -3.1918 H   0  0  0  0  0
    9.9338   -5.9650   -1.8905 H   0  0  0  0  0
   11.9450   -5.2083    0.5065 H   0  0  0  0  0
   11.1804   -6.6815   -0.1303 H   0  0  0  0  0
   13.3348   -7.6049   -0.8322 H   0  0  0  0  0
   13.4376   -7.1286    0.8744 H   0  0  0  0  0
   15.2339   -3.1835   -2.4919 H   0  0  0  0  0
   17.4583   -3.5633   -1.5194 H   0  0  0  0  0
   15.9159   -6.9101    0.7191 H   0  0  0  0  0
   19.3934   -3.6761    0.2100 H   0  0  0  0  0
   21.3115   -5.3175    1.2467 H   0  0  0  0  0
   20.0861   -7.7910    1.3939 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  5  6  2  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
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 10 42  1  0  0  0
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 20 21  1  0  0  0
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 22 23  2  0  0  0
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 30 31  2  0  0  0
 30 34  1  0  0  0
 31 32  1  0  0  0
 31 65  1  0  0  0
 32 33  2  0  0  0
 32 66  1  0  0  0
 33 34  1  0  0  0
 33 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1771109

>  <PubChem CID>
54580906

>  <Formula>
C28H33N3O3

>  <Molecular Weight>
459.590000

>  <IUPAC Name>
6-(furan-2-yl)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCCCN3CCC4=C(C3=O)C=CC(=C4)C5=CC=CO5

>  <Isomeric SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCCCN3CCC4=C(C3=O)C=CC(=C4)C5=CC=CO5

>  <InChI Std. ID>
InChI=1S/C28H33N3O3/c1-33-27-8-3-2-7-25(27)30-18-16-29(17-19-30)13-4-5-14-31-15-12-22-21-23(26-9-6-20-34-26)10-11-24(22)28(31)32/h2-3,6-11,20-21H,4-5,12-19H2,1H3

>  <InChI Key>
NEDWSVCVHMJKSZ-UHFFFAOYSA-N

