
 CHEMBL96138

 57 60  0  0  0  0  0  0  0  0999 V2000
    1.1951   -1.4247   -0.0771 C   0  0  0  0  0
    2.6245   -1.0074   -0.2522 C   0  0  0  0  0
    3.0015   -0.1454   -1.2879 C   0  0  0  0  0
    4.3365    0.2411   -1.4398 C   0  0  0  0  0
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    4.9325   -1.0747    0.4911 C   0  0  0  0  0
    3.5995   -1.4616    0.6422 C   0  0  0  0  0
    6.7659    0.1782   -0.7122 C   0  0  0  0  0
    7.6075   -0.9943   -0.8661 N   0  0  0  0  0
    8.8746   -0.9315   -1.0292 C   0  0  0  0  0
    9.8293    0.2044   -1.1059 C   0  0  0  0  0
   11.1240   -0.3320   -1.3189 C   0  0  0  0  0
   12.2257    0.4964   -1.4745 C   0  0  0  0  0
   12.0375    1.8877   -1.4085 C   0  0  0  0  0
   10.7516    2.4054   -1.1659 C   0  0  0  0  0
    9.6377    1.5688   -1.0148 C   0  0  0  0  0
   13.1754    2.7012   -1.6090 N   0  0  0  0  0
   13.2285    4.0856   -1.6260 C   0  0  0  0  0
   12.2943    4.8600   -1.4556 O   0  0  0  0  0
   14.6099    4.6063   -1.9364 C   0  0  0  0  0
   10.9913   -1.8127   -1.3475 C   0  0  0  0  0
   11.8375   -2.7620   -1.4762 N   0  0  0  0  0
   13.2695   -2.5783   -1.6233 C   0  0  0  0  0
   14.0194   -3.8944   -1.7203 C   0  0  0  0  0
   15.4205   -3.8914   -1.7768 C   0  0  0  0  0
   16.1349   -5.0898   -1.8824 C   0  0  0  0  0
   15.4645   -6.3173   -1.9267 C   0  0  0  0  0
   14.0682   -6.3260   -1.8821 C   0  0  0  0  0
   13.3557   -5.1285   -1.7775 C   0  0  0  0  0
   16.2321   -7.5972   -2.0735 C   0  0  0  0  0
    9.6552   -2.0392   -1.1851 N   0  0  0  0  0
    0.5908   -1.1589   -0.9506 H   0  0  0  0  0
    0.7653   -0.9331    0.8012 H   0  0  0  0  0
    1.1288   -2.5104    0.0501 H   0  0  0  0  0
    2.2601    0.2260   -1.9913 H   0  0  0  0  0
    4.6054    0.8997   -2.2619 H   0  0  0  0  0
    5.6821   -1.4523    1.1833 H   0  0  0  0  0
    3.3297   -2.1283    1.4577 H   0  0  0  0  0
    7.0485    0.7487    0.1803 H   0  0  0  0  0
    6.8623    0.8286   -1.5890 H   0  0  0  0  0
   13.2094    0.0863   -1.6567 H   0  0  0  0  0
   10.5773    3.4762   -1.0954 H   0  0  0  0  0
    8.6686    2.0157   -0.8384 H   0  0  0  0  0
   14.0457    2.2161   -1.7896 H   0  0  0  0  0
   15.3816    3.9579   -1.5133 H   0  0  0  0  0
   14.7274    5.6026   -1.5004 H   0  0  0  0  0
   14.7350    4.6674   -3.0206 H   0  0  0  0  0
   13.6636   -2.0362   -0.7556 H   0  0  0  0  0
   13.4811   -2.0143   -2.5388 H   0  0  0  0  0
   15.9679   -2.9529   -1.7424 H   0  0  0  0  0
   17.2210   -5.0599   -1.9312 H   0  0  0  0  0
   13.5189   -7.2634   -1.9287 H   0  0  0  0  0
   12.2690   -5.1691   -1.7428 H   0  0  0  0  0
   15.6162   -8.4628   -1.8070 H   0  0  0  0  0
   17.1039   -7.6005   -1.4114 H   0  0  0  0  0
   16.5664   -7.7164   -3.1087 H   0  0  0  0  0
    9.2665   -2.9699   -1.1707 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  4  5  2  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 10  2  0  0  0
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 10 11  1  0  0  0
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 12 13  1  0  0  0
 12 21  1  0  0  0
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 24 29  1  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 26 27  2  0  0  0
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 31 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL96138

>  <PubChem CID>
136110895

>  <Formula>
C26H26N4O

>  <Molecular Weight>
410.521000

>  <IUPAC Name>
N-[1,3-bis[(4-methylphenyl)methylimino]isoindol-5-yl]acetamide

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC=C(C=C1)CN=C2C3=C(C=C(C=C3)NC(=O)C)C(=NCC4=CC=C(C=C4)C)N2

>  <Isomeric SMILES>
CC1=CC=C(C=C1)CN=C2C3=C(C=C(C=C3)NC(=O)C)C(=NCC4=CC=C(C=C4)C)N2

>  <InChI Std. ID>
InChI=1S/C26H26N4O/c1-17-4-8-20(9-5-17)15-27-25-23-13-12-22(29-19(3)31)14-24(23)26(30-25)28-16-21-10-6-18(2)7-11-21/h4-14H,15-16H2,1-3H3,(H,29,31)(H,27,28,30)

>  <InChI Key>
LHOJPONVWDSHCT-UHFFFAOYSA-N

