
 CHEMBL449461

 50 53  0  0  0  0  0  0  0  0999 V2000
    0.6157    3.0769   -1.2549 C   0  0  0  0  0
    1.9953    3.7083   -1.3482 C   0  0  0  0  0
    3.0387    2.8851   -0.5984 C   0  0  0  0  0
    4.4030    3.5708   -0.5975 C   0  0  0  0  0
    5.3337    2.6864    0.0293 O   0  0  0  0  0
    6.6427    3.0875    0.0227 C   0  0  0  0  0
    7.5714    2.0592    0.1366 C   0  0  0  0  0
    8.9408    2.3365    0.1265 C   0  0  0  0  0
    9.3830    3.6718    0.0106 C   0  0  0  0  0
   10.8779    3.9832   -0.0161 C   0  0  0  0  0
   11.1527    5.2495   -0.8549 C   0  0  0  0  0
   10.2831    6.4067   -0.4174 C   0  0  0  0  0
    8.9460    6.1554   -0.0158 C   0  0  0  0  0
    8.4534    4.7444   -0.0123 C   0  0  0  0  0
    7.0848    4.4114   -0.0463 C   0  0  0  0  0
    8.1991    7.2810    0.3782 C   0  0  0  0  0
    8.7330    8.5773    0.3254 C   0  0  0  0  0
   10.0300    8.8046   -0.1037 C   0  0  0  0  0
   10.8070    7.7133   -0.4744 C   0  0  0  0  0
    7.9204    9.6098    0.7193 O   0  0  0  0  0
    6.9181    7.1775    0.8636 O   0  0  0  0  0
   11.7420    2.8357   -0.4088 N   0  0  0  0  0
   11.3680    1.6584    0.3919 C   0  0  0  0  0
    9.9231    1.1938    0.1760 C   0  0  0  0  0
   11.7278    2.5375   -1.8416 C   0  0  0  0  0
   -0.1099    3.6655   -1.8248 H   0  0  0  0  0
    0.2757    3.0345   -0.2152 H   0  0  0  0  0
    0.6201    2.0590   -1.6571 H   0  0  0  0  0
    1.9531    4.7248   -0.9397 H   0  0  0  0  0
    2.2820    3.7945   -2.4028 H   0  0  0  0  0
    3.1271    1.8872   -1.0460 H   0  0  0  0  0
    2.7217    2.7215    0.4393 H   0  0  0  0  0
    4.3236    4.5080   -0.0351 H   0  0  0  0  0
    4.7197    3.7763   -1.6276 H   0  0  0  0  0
    7.2200    1.0327    0.2094 H   0  0  0  0  0
   11.1453    4.2263    1.0241 H   0  0  0  0  0
   10.9432    5.0862   -1.9193 H   0  0  0  0  0
   12.2127    5.5176   -0.7594 H   0  0  0  0  0
    6.3542    5.2071   -0.1166 H   0  0  0  0  0
   10.4505    9.8032   -0.1487 H   0  0  0  0  0
   11.8300    7.8773   -0.8080 H   0  0  0  0  0
    8.4131   10.4411    0.6076 H   0  0  0  0  0
    6.6623    8.0953    1.0855 H   0  0  0  0  0
   11.5163    1.8977    1.4538 H   0  0  0  0  0
   12.0550    0.8277    0.1871 H   0  0  0  0  0
    9.8519    0.6382   -0.7674 H   0  0  0  0  0
    9.6492    0.5072    0.9861 H   0  0  0  0  0
   10.7197    2.4170   -2.2514 H   0  0  0  0  0
   12.2897    1.6196   -2.0500 H   0  0  0  0  0
   12.2358    3.3261   -2.4062 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 15  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  8  9  2  0  0  0
  8 24  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 22  1  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 11 38  1  0  0  0
 12 19  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
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 16 17  2  0  0  0
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 17 20  1  0  0  0
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 18 40  1  0  0  0
 19 41  1  0  0  0
 20 42  1  0  0  0
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 22 25  1  0  0  0
 22 23  1  0  0  0
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 25 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL449461

>  <PubChem CID>
44567594

>  <Formula>
C21H25NO3

>  <Molecular Weight>
339.435000

>  <IUPAC Name>
(6aR)-2-butoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol

>  <XlogP>
3.500

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCOC1=CC2=C3C(CC4=C(C3=C1)C(=C(C=C4)O)O)N(CC2)C

>  <Isomeric SMILES>
CCCCOC1=CC2=C3[C@@H](CC4=C(C3=C1)C(=C(C=C4)O)O)N(CC2)C

>  <InChI Std. ID>
InChI=1S/C21H25NO3/c1-3-4-9-25-15-10-14-7-8-22(2)17-11-13-5-6-18(23)21(24)20(13)16(12-15)19(14)17/h5-6,10,12,17,23-24H,3-4,7-9,11H2,1-2H3/t17-/m1/s1

>  <InChI Key>
BYGOBYFAXDOLTN-QGZVFWFLSA-N

