
 CHEMBL64260

 56 58  0  0  0  0  0  0  0  0999 V2000
   -0.6347   -0.2001    1.3937 C   0  0  0  0  0
    0.5342    0.5464    1.9644 C   0  0  0  0  0
    1.0422    1.6812    1.3248 C   0  0  0  0  0
    2.1838    2.3501    1.8105 C   0  0  0  0  0
    2.8262    1.8745    2.9711 C   0  0  0  0  0
    2.2946    0.7508    3.6225 C   0  0  0  0  0
    1.1675    0.0902    3.1199 C   0  0  0  0  0
    3.9534    2.5332    3.3964 O   0  0  0  0  0
    4.5532    2.1013    4.6141 C   0  0  0  0  0
    2.6321    3.5309    1.0037 C   0  0  0  0  0
    1.8477    4.0888    0.2407 O   0  0  0  0  0
    3.9487    3.9173    1.1130 N   0  0  0  0  0
    4.5115    4.9736    0.2909 C   0  0  0  0  0
    4.1566    6.3850    0.8020 C   0  0  0  0  0
    4.6725    7.5376    0.0432 N   0  0  0  0  0
    4.2450    7.5380   -1.3609 C   0  0  0  0  0
    4.5222    8.9046   -2.0053 C   0  0  0  0  0
    5.9009    9.4348   -1.6950 C   0  0  0  0  0
    6.4138   10.5253   -2.4130 C   0  0  0  0  0
    7.6680   11.0762   -2.1038 C   0  0  0  0  0
    8.4364   10.5008   -1.0812 C   0  0  0  0  0
    7.9148    9.4111   -0.3659 C   0  0  0  0  0
    6.6460    8.8814   -0.6447 C   0  0  0  0  0
    6.1321    7.6848    0.1301 C   0  0  0  0  0
    9.6832   10.8623   -0.6395 O   0  0  0  0  0
   10.3106   11.9969   -1.2166 C   0  0  0  0  0
    8.1745   12.1170   -2.8390 O   0  0  0  0  0
    7.2388   13.1520   -3.1322 C   0  0  0  0  0
   -1.1258    0.3712    0.5991 H   0  0  0  0  0
   -1.3806   -0.3965    2.1702 H   0  0  0  0  0
   -0.2974   -1.1518    0.9700 H   0  0  0  0  0
    0.5570    2.0465    0.4198 H   0  0  0  0  0
    2.7392    0.3457    4.5262 H   0  0  0  0  0
    0.7923   -0.7919    3.6358 H   0  0  0  0  0
    4.8550    1.0498    4.5637 H   0  0  0  0  0
    3.8863    2.2839    5.4631 H   0  0  0  0  0
    5.4614    2.6925    4.7653 H   0  0  0  0  0
    4.5234    3.4623    1.8148 H   0  0  0  0  0
    4.1411    4.8323   -0.7304 H   0  0  0  0  0
    5.5945    4.8203    0.2847 H   0  0  0  0  0
    4.4879    6.4755    1.8451 H   0  0  0  0  0
    3.0643    6.4812    0.8521 H   0  0  0  0  0
    3.1695    7.3377   -1.4391 H   0  0  0  0  0
    4.7636    6.7540   -1.9285 H   0  0  0  0  0
    3.7893    9.6342   -1.6383 H   0  0  0  0  0
    4.3946    8.8166   -3.0909 H   0  0  0  0  0
    5.8229   10.9280   -3.2306 H   0  0  0  0  0
    8.5153    8.9748    0.4308 H   0  0  0  0  0
    6.6458    6.7951   -0.2547 H   0  0  0  0  0
    6.4107    7.8104    1.1834 H   0  0  0  0  0
   11.2631   12.1461   -0.6978 H   0  0  0  0  0
    9.7171   12.9041   -1.0643 H   0  0  0  0  0
   10.5428   11.8274   -2.2724 H   0  0  0  0  0
    7.8077   14.0426   -3.4167 H   0  0  0  0  0
    6.6287   13.4088   -2.2590 H   0  0  0  0  0
    6.6088   12.8777   -3.9838 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  2  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
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 13 14  1  0  0  0
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 14 15  1  0  0  0
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 15 16  1  0  0  0
 15 24  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
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 17 46  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
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 20 21  2  0  0  0
 20 27  1  0  0  0
 21 22  1  0  0  0
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 28 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL64260

>  <PubChem CID>
11338096

>  <Formula>
C22H28N2O4

>  <Molecular Weight>
384.476000

>  <IUPAC Name>
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methoxy-5-methylbenzamide

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC(=C(C=C1)OC)C(=O)NCCN2CCC3=CC(=C(C=C3C2)OC)OC

>  <Isomeric SMILES>
CC1=CC(=C(C=C1)OC)C(=O)NCCN2CCC3=CC(=C(C=C3C2)OC)OC

>  <InChI Std. ID>
InChI=1S/C22H28N2O4/c1-15-5-6-19(26-2)18(11-15)22(25)23-8-10-24-9-7-16-12-20(27-3)21(28-4)13-17(16)14-24/h5-6,11-13H,7-10,14H2,1-4H3,(H,23,25)

>  <InChI Key>
CKJPETQDQGIHJS-UHFFFAOYSA-N

