
 CHEMBL320577

 59 63  0  0  0  0  0  0  0  0999 V2000
    8.7599    4.2668   -0.9471 C   0  0  0  0  0
    7.9892    3.2754   -0.2774 O   0  0  0  0  0
    6.6510    3.1899   -0.5505 C   0  0  0  0  0
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    3.8910    3.0309   -0.9985 C   0  0  0  0  0
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    6.0272    1.9235   -0.5675 C   0  0  0  0  0
    6.6488    0.7093   -0.4421 O   0  0  0  0  0
    8.0309    0.6262   -0.1398 C   0  0  0  0  0
    3.8590    0.7221   -0.8595 O   0  0  0  0  0
    4.2152   -0.3574   -0.0038 C   0  0  0  0  0
    3.6939    5.5433   -1.1724 C   0  0  0  0  0
    3.1938    6.1255    0.1528 C   0  0  0  0  0
    2.4090    7.4004   -0.0483 C   0  0  0  0  0
    1.0225    7.3573   -0.2475 C   0  0  0  0  0
    0.2951    8.5359   -0.4322 C   0  0  0  0  0
    0.9439    9.7757   -0.4287 C   0  0  0  0  0
    2.3304    9.8219   -0.2384 C   0  0  0  0  0
    3.0567    8.6424   -0.0532 C   0  0  0  0  0
    0.1771   11.0173   -0.6183 C   0  0  0  0  0
   -0.3266   11.6345    0.4782 C   0  0  0  0  0
   -1.1092   12.8823    0.3360 C   0  0  0  0  0
   -1.6507   13.5192    1.4568 C   0  0  0  0  0
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   -0.7513   12.7413   -2.0998 C   0  0  0  0  0
   -0.8118   13.0582   -3.3777 N   0  0  0  0  0
   -0.1291   12.0627   -4.0263 C   0  0  0  0  0
    0.3540   11.1326   -3.1358 C   0  0  0  0  0
   -0.0394   11.5676   -1.8909 N   0  0  0  0  0
    9.3798    4.7741   -0.1980 H   0  0  0  0  0
    8.1904    5.0226   -1.4975 H   0  0  0  0  0
    9.4269    3.7684   -1.6547 H   0  0  0  0  0
    6.3327    5.3368   -0.6271 H   0  0  0  0  0
    2.8221    2.9484   -1.1794 H   0  0  0  0  0
    8.2646   -0.4327    0.0237 H   0  0  0  0  0
    8.2760    1.1485    0.7887 H   0  0  0  0  0
    8.6377    0.9642   -0.9826 H   0  0  0  0  0
    4.4805   -0.0153    1.0039 H   0  0  0  0  0
    5.0085   -0.9629   -0.4463 H   0  0  0  0  0
    3.3409   -1.0065    0.0879 H   0  0  0  0  0
    2.8479    5.3294   -1.8396 H   0  0  0  0  0
    4.3076    6.2805   -1.7076 H   0  0  0  0  0
    4.0377    6.3251    0.8257 H   0  0  0  0  0
    2.5673    5.3929    0.6775 H   0  0  0  0  0
    0.4981    6.4041   -0.2544 H   0  0  0  0  0
   -0.7818    8.4794   -0.5790 H   0  0  0  0  0
    2.8528   10.7763   -0.2327 H   0  0  0  0  0
    4.1333    8.7016    0.0934 H   0  0  0  0  0
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   -1.5065   13.1095    2.4527 H   0  0  0  0  0
   -2.8159   15.1853    2.1773 H   0  0  0  0  0
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   -2.2160   15.0431   -2.0788 H   0  0  0  0  0
   -0.0221   12.0660   -5.1035 H   0  0  0  0  0
    0.9248   10.2268   -3.2753 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5 13  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
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 32 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL320577

>  <PubChem CID>
14964723

>  <Formula>
C28H26N2O3

>  <Molecular Weight>
438.527000

>  <IUPAC Name>
5-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]imidazo[2,1-a]isoquinoline

>  <XlogP>
6.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC(=CC(=C1OC)OC)CCC2=CC=C(C=C2)C3=CC4=CC=CC=C4C5=NC=CN35

>  <Isomeric SMILES>
COC1=CC(=CC(=C1OC)OC)CCC2=CC=C(C=C2)C3=CC4=CC=CC=C4C5=NC=CN35

>  <InChI Std. ID>
InChI=1S/C28H26N2O3/c1-31-25-16-20(17-26(32-2)27(25)33-3)9-8-19-10-12-21(13-11-19)24-18-22-6-4-5-7-23(22)28-29-14-15-30(24)28/h4-7,10-18H,8-9H2,1-3H3

>  <InChI Key>
AOSZVNGZOCQVGX-UHFFFAOYSA-N

