
 CHEMBL2418838

 77 80  0  0  0  0  0  0  0  0999 V2000
   12.3685   -1.3501   -6.4304 C   0  0  0  0  0
   12.1396   -0.3008   -7.4758 C   0  0  0  0  0
   11.9444   -0.6304   -8.6500 O   0  0  0  0  0
   12.1521    1.0282   -7.1826 N   0  0  0  0  0
   12.3023    1.7765   -6.0034 C   0  0  0  0  0
   12.3884    1.2553   -4.7155 C   0  0  0  0  0
   12.5449    2.1030   -3.6109 C   0  0  0  0  0
   12.6197    3.4889   -3.7738 C   0  0  0  0  0
   12.5103    4.0192   -5.0618 C   0  0  0  0  0
   12.3541    3.1695   -6.1613 C   0  0  0  0  0
   12.7802    4.3872   -2.5786 C   0  0  0  0  0
   11.4933    4.8615   -2.1179 N   0  0  0  0  0
   10.8349    4.5729   -0.9615 C   0  0  0  0  0
    9.7595    5.1367   -0.7424 O   0  0  0  0  0
   11.4115    3.5676    0.0381 C   0  0  0  0  0
   12.7373    3.9495    0.5553 N   0  0  0  0  0
   13.1980    2.9971    1.5752 C   0  0  0  0  0
   14.6831    3.1938    1.9123 C   0  0  0  0  0
   15.1481    4.6272    1.8649 C   0  0  0  0  0
   16.4725    4.9337    2.2040 C   0  0  0  0  0
   16.9751    6.2357    2.0809 C   0  0  0  0  0
   16.1539    7.2502    1.5669 C   0  0  0  0  0
   14.8331    6.9372    1.2144 C   0  0  0  0  0
   14.3086    5.6419    1.3861 C   0  0  0  0  0
   12.8447    5.3487    1.0458 C   0  0  0  0  0
   11.8960    5.7036    2.2325 C   0  0  0  0  0
   11.7837    7.1872    2.5131 C   0  0  0  0  0
   10.8863    7.9857    1.7946 C   0  0  0  0  0
   10.8334    9.3622    2.0294 C   0  0  0  0  0
   11.6678    9.9684    2.9806 C   0  0  0  0  0
   12.5386    9.1639    3.7177 C   0  0  0  0  0
   12.5931    7.7856    3.4879 C   0  0  0  0  0
   11.5459   11.3244    3.1378 O   0  0  0  0  0
   12.6525   11.9924    3.7310 C   0  0  0  0  0
    9.8829   10.0821    1.3521 O   0  0  0  0  0
   10.4518   10.7939    0.2558 C   0  0  0  0  0
   16.6988    8.4917    1.3687 O   0  0  0  0  0
   15.7958    9.5891    1.3034 C   0  0  0  0  0
   18.2900    6.3422    2.4573 O   0  0  0  0  0
   18.7072    7.6002    2.9723 C   0  0  0  0  0
   13.3111   -1.1732   -5.9076 H   0  0  0  0  0
   12.4460   -2.3280   -6.9167 H   0  0  0  0  0
   11.5213   -1.3883   -5.7421 H   0  0  0  0  0
   12.0288    1.5665   -8.0351 H   0  0  0  0  0
   12.3249    0.1984   -4.5010 H   0  0  0  0  0
   12.6095    1.6662   -2.6162 H   0  0  0  0  0
   12.5500    5.0945   -5.2220 H   0  0  0  0  0
   12.2803    3.6183   -7.1494 H   0  0  0  0  0
   13.3711    5.2698   -2.8493 H   0  0  0  0  0
   13.3362    3.8640   -1.8006 H   0  0  0  0  0
   10.9951    5.5102   -2.7122 H   0  0  0  0  0
   11.4763    2.6023   -0.4784 H   0  0  0  0  0
   10.6859    3.4425    0.8515 H   0  0  0  0  0
   13.0728    1.9658    1.2207 H   0  0  0  0  0
   12.5951    3.0765    2.4883 H   0  0  0  0  0
   15.2805    2.6310    1.1831 H   0  0  0  0  0
   14.8847    2.7726    2.9044 H   0  0  0  0  0
   17.1356    4.1478    2.5609 H   0  0  0  0  0
   14.1824    7.6945    0.7867 H   0  0  0  0  0
   12.6050    6.0064    0.2007 H   0  0  0  0  0
   12.2149    5.1964    3.1519 H   0  0  0  0  0
   10.8806    5.3410    2.0328 H   0  0  0  0  0
   10.2203    7.5451    1.0550 H   0  0  0  0  0
   13.1822    9.5733    4.4886 H   0  0  0  0  0
   13.2881    7.1805    4.0680 H   0  0  0  0  0
   12.4703   13.0688    3.6605 H   0  0  0  0  0
   13.5812   11.7752    3.1910 H   0  0  0  0  0
   12.7464   11.7424    4.7925 H   0  0  0  0  0
   11.5374   10.9290    0.3239 H   0  0  0  0  0
   10.2140   10.2601   -0.6700 H   0  0  0  0  0
    9.9833   11.7818    0.2118 H   0  0  0  0  0
   16.3861   10.5087    1.3604 H   0  0  0  0  0
   15.1043    9.5882    2.1515 H   0  0  0  0  0
   15.2576    9.6001    0.3509 H   0  0  0  0  0
   19.6010    7.4274    3.5800 H   0  0  0  0  0
   17.9527    8.0537    3.6244 H   0  0  0  0  0
   18.9942    8.2731    2.1591 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 45  1  0  0  0
  7  8  2  0  0  0
  7 46  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 47  1  0  0  0
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 11 12  1  0  0  0
 11 49  1  0  0  0
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 12 13  1  0  0  0
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 13 14  2  0  0  0
 15 16  1  0  0  0
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 16 25  1  0  0  0
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 20 21  1  0  0  0
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 21 22  2  0  0  0
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 22 23  1  0  0  0
 22 37  1  0  0  0
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 25 60  1  0  0  0
 26 27  1  0  0  0
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 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 63  1  0  0  0
 29 30  2  0  0  0
 29 35  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
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 32 65  1  0  0  0
 33 34  1  0  0  0
 34 66  1  0  0  0
 34 67  1  0  0  0
 34 68  1  0  0  0
 35 36  1  0  0  0
 36 69  1  0  0  0
 36 70  1  0  0  0
 36 71  1  0  0  0
 37 38  1  0  0  0
 38 72  1  0  0  0
 38 73  1  0  0  0
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 40 75  1  0  0  0
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 40 77  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2418838

>  <PubChem CID>
73293748

>  <Formula>
C31H37N3O6

>  <Molecular Weight>
547.652000

>  <IUPAC Name>
N-[(4-acetamidophenyl)methyl]-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(=O)NC1=CC=C(C=C1)CNC(=O)CN2CCC3=CC(=C(C=C3C2CC4=CC(=C(C=C4)OC)OC)OC)OC

>  <Isomeric SMILES>
CC(=O)NC1=CC=C(C=C1)CNC(=O)CN2CCC3=CC(=C(C=C3C2CC4=CC(=C(C=C4)OC)OC)OC)OC

>  <InChI Std. ID>
InChI=1S/C31H37N3O6/c1-20(35)33-24-9-6-21(7-10-24)18-32-31(36)19-34-13-12-23-16-29(39-4)30(40-5)17-25(23)26(34)14-22-8-11-27(37-2)28(15-22)38-3/h6-11,15-17,26H,12-14,18-19H2,1-5H3,(H,32,36)(H,33,35)

>  <InChI Key>
AKKUAZDWKPTRTD-UHFFFAOYSA-N

