
 CHEMBL188855

 51 55  0  0  0  0  0  0  0  0999 V2000
   -0.1020    0.7259   -1.3894 C   0  0  0  0  0
    0.8834    0.7534   -0.2100 C   0  0  0  0  0
    1.3400   -0.6734    0.0207 C   0  0  0  0  0
    2.5336   -1.1186   -0.3952 C   0  0  0  0  0
    3.4483   -0.2509   -1.0969 C   0  0  0  0  0
    3.2698    1.0834   -1.1405 C   0  0  0  0  0
    2.0617    1.7565   -0.4788 C   0  0  0  0  0
    2.4953    2.5284    0.7920 C   0  0  0  0  0
    3.0922    1.7640    1.8258 C   0  0  0  0  0
    3.8291    2.3582    2.8410 C   0  0  0  0  0
    4.0543    3.7212    2.7943 C   0  0  0  0  0
    3.4319    4.5076    1.8112 C   0  0  0  0  0
    2.5185    3.9516    0.8806 C   0  0  0  0  0
    1.6828    4.8981    0.0782 C   0  0  0  0  0
    1.9721    6.2811    0.0401 C   0  0  0  0  0
    2.9099    6.9082    1.0667 C   0  0  0  0  0
    3.9392    5.9192    1.6177 C   0  0  0  0  0
    3.6274    8.1387    0.6307 N   0  0  0  0  0
    3.1255    8.7189   -0.6227 C   0  0  0  0  0
    1.6100    8.6157   -0.8037 C   0  0  0  0  0
    1.2123    7.1657   -0.7637 C   0  0  0  0  0
    0.0938    6.7105   -1.4557 C   0  0  0  0  0
   -0.2912    5.3879   -1.3160 C   0  0  0  0  0
    0.4797    4.5134   -0.5418 C   0  0  0  0  0
    3.6645    9.1355    1.7005 C   0  0  0  0  0
    4.2067    1.8940   -1.8514 C   0  0  0  0  0
    4.9706    2.5297   -2.4504 N   0  0  0  0  0
   -0.5494    1.7095   -1.5578 H   0  0  0  0  0
   -0.9231    0.0249   -1.2000 H   0  0  0  0  0
    0.3909    0.4211   -2.3198 H   0  0  0  0  0
    0.3273    1.0812    0.6779 H   0  0  0  0  0
    0.6544   -1.3507    0.5240 H   0  0  0  0  0
    2.8318   -2.1513   -0.2346 H   0  0  0  0  0
    4.3048   -0.7227   -1.5740 H   0  0  0  0  0
    1.7165    2.4744   -1.2276 H   0  0  0  0  0
    3.0464    0.6778    1.8119 H   0  0  0  0  0
    4.3069    1.7477    3.6019 H   0  0  0  0  0
    4.7437    4.1711    3.5053 H   0  0  0  0  0
    2.2319    7.1658    1.8964 H   0  0  0  0  0
    4.7914    5.8459    0.9264 H   0  0  0  0  0
    4.3361    6.3051    2.5658 H   0  0  0  0  0
    3.6192    8.1890   -1.4492 H   0  0  0  0  0
    3.4407    9.7649   -0.7264 H   0  0  0  0  0
    1.0781    9.1653   -0.0187 H   0  0  0  0  0
    1.3377    9.0546   -1.7706 H   0  0  0  0  0
   -0.5043    7.3894   -2.0574 H   0  0  0  0  0
   -1.2016    5.0324   -1.7914 H   0  0  0  0  0
    0.0772    3.5194   -0.3895 H   0  0  0  0  0
    4.1056    8.7166    2.6114 H   0  0  0  0  0
    2.6675    9.5185    1.9442 H   0  0  0  0  0
    4.2985    9.9824    1.4146 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  1  0  0  0
  2 31  1  0  0  0
  3  4  2  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  5  6  2  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 26  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
 10 11  2  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 12 13  2  0  0  0
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 14 24  1  0  0  0
 15 16  1  0  0  0
 15 21  1  0  0  0
 16 17  1  0  0  0
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 17 41  1  0  0  0
 18 25  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
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 21 22  2  0  0  0
 22 23  1  0  0  0
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 26 27  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL188855

>  <PubChem CID>
44396928

>  <Formula>
C25H24N2

>  <Molecular Weight>
352.481000

>  <IUPAC Name>
5-methyl-6-(6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-11-yl)cyclohexa-1,3-diene-1-carbonitrile

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1C=CC=C(C1C2=CC=CC3=C2C4=C5C(C3)N(CCC5=CC=C4)C)C#N

>  <Isomeric SMILES>
CC1C=CC=C(C1C2=CC=CC3=C2C4=C5C(C3)N(CCC5=CC=C4)C)C#N

>  <InChI Std. ID>
InChI=1S/C25H24N2/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/h3-11,16,22-23H,12-14H2,1-2H3

>  <InChI Key>
APQFAJIOCXNYOD-UHFFFAOYSA-N

