
 CHEMBL329133

 55 58  0  0  0  0  0  0  0  0999 V2000
    0.6115    1.3238   -1.2070 C   0  0  0  0  0
    2.1226    1.3501   -1.3799 C   0  0  0  0  0
    2.8331    1.3475   -0.0275 C   0  0  0  0  0
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    5.0103    2.6161   -0.2260 C   0  0  0  0  0
    6.4172    2.6423   -0.2968 C   0  0  0  0  0
    7.1086    1.4289   -0.3457 C   0  0  0  0  0
    6.4577    0.1897   -0.3446 C   0  0  0  0  0
    5.0623    0.1903   -0.2501 C   0  0  0  0  0
    8.4545    1.7196   -0.3909 N   0  0  0  0  0
    8.6348    3.0694   -0.2932 C   0  0  0  0  0
    7.3954    3.6723   -0.3345 C   0  0  0  0  0
    7.2631    5.1535   -0.4119 C   0  0  0  0  0
    8.6337    5.8527   -0.2146 C   0  0  0  0  0
    9.8002    5.1227   -0.7637 N   0  0  0  0  0
    9.9560    3.7625   -0.1858 C   0  0  0  0  0
   10.4777    3.8261    1.2764 C   0  0  0  0  0
   10.7465    2.4931    1.9430 C   0  0  0  0  0
   11.9959    1.8719    1.8484 C   0  0  0  0  0
   12.2631    0.6494    2.4933 C   0  0  0  0  0
   11.2437    0.0206    3.2278 C   0  0  0  0  0
    9.9962    0.6516    3.3349 C   0  0  0  0  0
    9.7502    1.8705    2.6992 C   0  0  0  0  0
   11.5086   -1.1588    3.8731 O   0  0  0  0  0
   10.4157   -2.0620    4.0135 C   0  0  0  0  0
   13.5527    0.2299    2.2887 O   0  0  0  0  0
   13.9815   -0.9846    2.8828 C   0  0  0  0  0
    0.1180    1.3044   -2.1831 H   0  0  0  0  0
    0.2637    2.2105   -0.6676 H   0  0  0  0  0
    0.2955    0.4364   -0.6484 H   0  0  0  0  0
    2.4037    2.2416   -1.9536 H   0  0  0  0  0
    2.4328    0.4803   -1.9707 H   0  0  0  0  0
    2.5459    0.4560    0.5463 H   0  0  0  0  0
    2.5058    2.2057    0.5746 H   0  0  0  0  0
    4.4567    3.5503   -0.1815 H   0  0  0  0  0
    7.0119   -0.7420   -0.4020 H   0  0  0  0  0
    4.5416   -0.7653   -0.2292 H   0  0  0  0  0
    9.1917    1.0298   -0.4249 H   0  0  0  0  0
    6.8666    5.4141   -1.4005 H   0  0  0  0  0
    6.5534    5.5174    0.3389 H   0  0  0  0  0
    8.5882    6.8394   -0.6898 H   0  0  0  0  0
    8.7913    6.0454    0.8528 H   0  0  0  0  0
   10.6465    5.6594   -0.5879 H   0  0  0  0  0
   10.6905    3.2276   -0.8020 H   0  0  0  0  0
    9.7758    4.3779    1.9157 H   0  0  0  0  0
   11.4074    4.4104    1.2993 H   0  0  0  0  0
   12.7962    2.3471    1.2831 H   0  0  0  0  0
    9.1956    0.2271    3.9334 H   0  0  0  0  0
    8.7701    2.3348    2.8058 H   0  0  0  0  0
   10.8251   -3.0312    4.3115 H   0  0  0  0  0
    9.8854   -2.1994    3.0661 H   0  0  0  0  0
    9.7353   -1.7360    4.8048 H   0  0  0  0  0
   13.4348   -1.8399    2.4717 H   0  0  0  0  0
   13.9226   -0.9426    3.9760 H   0  0  0  0  0
   15.0377   -1.1235    2.6260 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6 12  1  0  0  0
  6  7  2  0  0  0
  7 10  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 36  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 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
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 16 17  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
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 21 22  1  0  0  0
 21 24  1  0  0  0
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 27 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL329133

>  <PubChem CID>
10713831

>  <Formula>
C23H28N2O2

>  <Molecular Weight>
364.489000

>  <IUPAC Name>
1-[(3,4-dimethoxyphenyl)methyl]-6-propyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCC1=CC2=C(C=C1)NC3=C2CCNC3CC4=CC(=C(C=C4)OC)OC

>  <Isomeric SMILES>
CCCC1=CC2=C(C=C1)NC3=C2CCNC3CC4=CC(=C(C=C4)OC)OC

>  <InChI Std. ID>
InChI=1S/C23H28N2O2/c1-4-5-15-6-8-19-18(12-15)17-10-11-24-20(23(17)25-19)13-16-7-9-21(26-2)22(14-16)27-3/h6-9,12,14,20,24-25H,4-5,10-11,13H2,1-3H3

>  <InChI Key>
ALCNGWSUVIHDOX-UHFFFAOYSA-N

