
 CHEMBL319679

 67 72  0  0  0  0  0  0  0  0999 V2000
   13.4197    7.6025   -4.9291 C   0  0  0  0  0
   13.4850    8.9835   -4.2419 C   0  0  0  0  0
   14.1239    8.7709   -2.8501 C   0  0  0  0  0
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    9.4339   10.6763   -4.1614 C   0  0  0  0  0
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    6.9464    8.7959   -4.2676 O   0  0  0  0  0
    5.9617    9.2870   -6.4712 C   0  0  0  0  0
    6.3717    7.9553   -7.1231 C   0  0  0  0  0
    5.8594    6.7088   -6.7299 C   0  0  0  0  0
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    7.7732    4.3638   -8.6339 O   0  0  0  0  0
    6.9520    3.5364   -7.7833 C   0  0  0  0  0
    6.0297    4.2892   -6.9697 O   0  0  0  0  0
    4.4543    9.6283   -6.4356 C   0  0  0  0  0
    3.9215   10.5568   -7.4102 C   0  0  0  0  0
    4.6534   11.2674   -8.4088 C   0  0  0  0  0
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    2.6880   12.4024   -9.1971 C   0  0  0  0  0
    1.9478   11.7071   -8.2471 C   0  0  0  0  0
    2.5320   10.8074   -7.3660 C   0  0  0  0  0
    1.7062   10.2257   -6.5004 N   0  0  0  0  0
    2.1857    9.3868   -5.5844 C   0  0  0  0  0
    1.2471    8.8390   -4.7204 C   0  0  0  0  0
    1.6014    7.9663   -3.6972 C   0  0  0  0  0
    2.9329    7.6447   -3.5264 C   0  0  0  0  0
    3.8882    8.1854   -4.3915 C   0  0  0  0  0
    3.5535    9.0555   -5.4662 C   0  0  0  0  0
   13.0713    7.6719   -5.9654 H   0  0  0  0  0
   12.7374    6.9287   -4.3970 H   0  0  0  0  0
   14.4068    7.1257   -4.9530 H   0  0  0  0  0
   13.5302    8.0865   -2.2329 H   0  0  0  0  0
   14.2297    9.7169   -2.3064 H   0  0  0  0  0
   15.1265    8.3351   -2.9376 H   0  0  0  0  0
   14.1192   10.0185   -6.0836 H   0  0  0  0  0
   15.4530    9.5012   -5.0567 H   0  0  0  0  0
   14.4770   10.9052   -4.5967 H   0  0  0  0  0
   11.8348    9.6721   -6.3490 H   0  0  0  0  0
    9.5917   10.6200   -6.3177 H   0  0  0  0  0
    9.6544   10.6265   -2.0111 H   0  0  0  0  0
   11.8933    9.7106   -2.0258 H   0  0  0  0  0
    8.1107   12.3407   -4.1226 H   0  0  0  0  0
    7.5299   10.9779   -3.1668 H   0  0  0  0  0
    6.4160   10.0168   -7.1446 H   0  0  0  0  0
    5.0837    6.5946   -5.9883 H   0  0  0  0  0
    8.6794    6.8202   -9.4311 H   0  0  0  0  0
    7.8198    8.9188   -8.4482 H   0  0  0  0  0
    6.3812    2.8433   -8.4113 H   0  0  0  0  0
    7.6066    2.9542   -7.1233 H   0  0  0  0  0
    5.7242   11.1449   -8.5338 H   0  0  0  0  0
    4.6470   12.7150  -10.0131 H   0  0  0  0  0
    2.1988   13.1083   -9.8619 H   0  0  0  0  0
    0.8740   11.8781   -8.1836 H   0  0  0  0  0
    0.1994    9.1030   -4.8501 H   0  0  0  0  0
    0.8414    7.5518   -3.0414 H   0  0  0  0  0
    3.2398    6.9713   -2.7299 H   0  0  0  0  0
    4.9103    7.8820   -4.2014 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  4 45  1  0  0  0
  4 46  1  0  0  0
  4 47  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 48  1  0  0  0
  7  8  2  0  0  0
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  8  9  1  0  0  0
  8 11  1  0  0  0
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  9 50  1  0  0  0
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 34 35  1  0  0  0
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 35 36  2  0  0  0
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 36 66  1  0  0  0
 37 38  2  0  0  0
 37 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL319679

>  <PubChem CID>
44332776

>  <Formula>
C33H29NO4

>  <Molecular Weight>
503.598000

>  <IUPAC Name>
(4-tert-butylphenyl)methyl 2-acridin-9-yl-2-(1,3-benzodioxol-5-yl)acetate

>  <XlogP>
8.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)(C)C1=CC=C(C=C1)COC(=O)C(C2=CC3=C(C=C2)OCO3)C4=C5C=CC=CC5=NC6=CC=CC=C64

>  <Isomeric SMILES>
CC(C)(C)C1=CC=C(C=C1)COC(=O)C(C2=CC3=C(C=C2)OCO3)C4=C5C=CC=CC5=NC6=CC=CC=C64

>  <InChI Std. ID>
InChI=1S/C33H29NO4/c1-33(2,3)23-15-12-21(13-16-23)19-36-32(35)30(22-14-17-28-29(18-22)38-20-37-28)31-24-8-4-6-10-26(24)34-27-11-7-5-9-25(27)31/h4-18,30H,19-20H2,1-3H3

>  <InChI Key>
AMWHTWLJFCHTAT-UHFFFAOYSA-N

