
 CHEMBL28056

 49 53  0  0  0  0  0  0  0  0999 V2000
    2.8654    0.1405   -1.7119 C   0  0  0  0  0
    3.7272    0.0097   -0.4807 C   0  0  0  0  0
    4.5353    1.0998   -0.1145 C   0  0  0  0  0
    5.3514    1.0385    1.0116 C   0  0  0  0  0
    5.3630   -0.1097    1.7971 C   0  0  0  0  0
    4.5553   -1.2067    1.4629 C   0  0  0  0  0
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    2.8528   -2.3192   -0.0228 C   0  0  0  0  0
    3.3352   -3.5697   -0.5004 C   0  0  0  0  0
    2.4121   -4.6471   -0.5711 C   0  0  0  0  0
    1.0453   -4.4615   -0.3198 C   0  0  0  0  0
    0.5753   -3.2203    0.0780 C   0  0  0  0  0
    1.4726   -2.1711    0.2488 C   0  0  0  0  0
    2.9257   -6.0380   -0.8921 C   0  0  0  0  0
    4.3005   -6.2699   -0.2148 C   0  0  0  0  0
    5.2463   -5.1863   -0.7461 C   0  0  0  0  0
    4.7479   -3.8646   -0.8882 C   0  0  0  0  0
    5.6022   -2.9140   -1.4713 C   0  0  0  0  0
    6.9197   -3.2227   -1.8173 C   0  0  0  0  0
    7.4112   -4.5050   -1.6131 C   0  0  0  0  0
    6.5810   -5.4935   -1.0793 C   0  0  0  0  0
    7.0916   -6.9015   -0.9428 C   0  0  0  0  0
    6.2077   -7.7497   -0.0287 C   0  0  0  0  0
    4.7954   -7.6585   -0.4392 N   0  0  0  0  0
    4.0138   -8.6362    0.3248 C   0  0  0  0  0
    4.5845   -2.3509    2.3353 C   0  0  0  0  0
    4.6212   -3.2524    3.0663 N   0  0  0  0  0
    2.9145   -0.7644   -2.3258 H   0  0  0  0  0
    3.2042    0.9676   -2.3455 H   0  0  0  0  0
    1.8271    0.3359   -1.4276 H   0  0  0  0  0
    4.5352    2.0086   -0.7142 H   0  0  0  0  0
    5.9752    1.8883    1.2788 H   0  0  0  0  0
    6.0000   -0.1446    2.6794 H   0  0  0  0  0
    0.3501   -5.2932   -0.4071 H   0  0  0  0  0
   -0.4801   -3.0777    0.2936 H   0  0  0  0  0
    1.0924   -1.2205    0.6211 H   0  0  0  0  0
    2.9937   -6.1473   -1.9825 H   0  0  0  0  0
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    5.2527   -1.9136   -1.7006 H   0  0  0  0  0
    7.5549   -2.4612   -2.2618 H   0  0  0  0  0
    8.4343   -4.7392   -1.8967 H   0  0  0  0  0
    8.1109   -6.8908   -0.5389 H   0  0  0  0  0
    7.1307   -7.3535   -1.9420 H   0  0  0  0  0
    6.3309   -7.4371    1.0175 H   0  0  0  0  0
    6.5587   -8.7872   -0.0979 H   0  0  0  0  0
    2.9786   -8.6851   -0.0244 H   0  0  0  0  0
    4.0108   -8.4179    1.3988 H   0  0  0  0  0
    4.4199   -9.6448    0.1840 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  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  4  5  2  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6  7  2  0  0  0
  6 26  1  0  0  0
  7  8  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 17  1  0  0  0
 10 11  2  0  0  0
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 14 15  1  0  0  0
 14 37  1  0  0  0
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 15 16  1  0  0  0
 15 24  1  0  0  0
 15 39  1  0  0  0
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 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
 22 23  1  0  0  0
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 22 44  1  0  0  0
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 23 46  1  0  0  0
 24 25  1  0  0  0
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 25 48  1  0  0  0
 25 49  1  0  0  0
 26 27  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL28056

>  <PubChem CID>
11725453

>  <Formula>
C25H22N2

>  <Molecular Weight>
350.465000

>  <IUPAC Name>
2-[(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-11-yl]-3-methylbenzonitrile

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=CC=CC(=C1C2=C3C(=CC=C2)CC4C5=C3C=CC=C5CCN4C)C#N

>  <Isomeric SMILES>
CC1=CC=CC(=C1C2=C3C(=CC=C2)C[C@@H]4C5=C3C=CC=C5CCN4C)C#N

>  <InChI Std. ID>
InChI=1S/C25H22N2/c1-16-6-3-9-19(15-26)23(16)20-10-5-8-18-14-22-25-17(12-13-27(22)2)7-4-11-21(25)24(18)20/h3-11,22H,12-14H2,1-2H3/t22-/m1/s1

>  <InChI Key>
APEZAWGOFKUHCA-JOCHJYFZSA-N

