
 CHEMBL81355

 60 67  0  0  0  0  0  0  0  0999 V2000
    0.6472    4.0571    0.6655 C   0  0  0  0  0
    1.5525    2.8456    0.9322 C   0  0  0  0  0
    2.9420    3.2300    1.2439 N   0  0  0  0  0
    3.0262    4.2157    2.3759 C   0  0  0  0  0
    2.4706    3.7135    3.7570 C   0  0  0  0  0
    1.0008    3.9646    3.9751 C   0  0  0  0  0
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    0.8252    5.1698    1.7182 C   0  0  0  0  0
    2.3225    5.5319    1.8723 C   0  0  0  0  0
    2.5952    6.7572    2.7906 C   0  0  0  0  0
    1.5813    7.8425    2.5855 C   0  0  0  0  0
    0.3418    7.6183    2.0198 C   0  0  0  0  0
   -0.1818    6.3220    1.4934 C   0  0  0  0  0
   -1.4078    6.0063    2.2390 O   0  0  0  0  0
   -0.9821    5.1500    3.2264 C   0  0  0  0  0
   -1.6767    4.7894    4.3567 C   0  0  0  0  0
   -1.0382    3.9956    5.3104 C   0  0  0  0  0
    0.3053    3.6001    5.1311 C   0  0  0  0  0
   -2.9507    5.2125    4.5725 O   0  0  0  0  0
   -0.3466    8.7975    2.0079 N   0  0  0  0  0
    0.4259    9.7968    2.5552 C   0  0  0  0  0
    0.1381   11.1526    2.7508 C   0  0  0  0  0
    1.1252   11.9466    3.3416 C   0  0  0  0  0
    2.3502   11.4039    3.7225 C   0  0  0  0  0
    2.6226   10.0454    3.5224 C   0  0  0  0  0
    1.6458    9.2233    2.9269 C   0  0  0  0  0
    2.8809    5.8484    0.5717 O   0  0  0  0  0
    3.7990    2.0504    1.4691 C   0  0  0  0  0
    4.0176    1.2363    0.2101 C   0  0  0  0  0
    4.9023    1.6813   -0.7822 C   0  0  0  0  0
    5.0746    0.9470   -1.9576 C   0  0  0  0  0
    4.3574   -0.2318   -2.1561 C   0  0  0  0  0
    3.4734   -0.6836   -1.1784 C   0  0  0  0  0
    3.3076    0.0437    0.0012 C   0  0  0  0  0
   -0.3940    3.7118    0.6203 H   0  0  0  0  0
    0.8764    4.4590   -0.3303 H   0  0  0  0  0
    1.5228    2.2342    0.0240 H   0  0  0  0  0
    1.1283    2.2284    1.7331 H   0  0  0  0  0
    4.0943    4.4420    2.5020 H   0  0  0  0  0
    3.0127    4.2518    4.5456 H   0  0  0  0  0
    2.6852    2.6514    3.9090 H   0  0  0  0  0
    3.5964    7.1560    2.5852 H   0  0  0  0  0
    2.5664    6.4775    3.8492 H   0  0  0  0  0
   -0.4449    6.4366    0.4349 H   0  0  0  0  0
   -1.5698    3.7132    6.2155 H   0  0  0  0  0
    0.7981    3.0292    5.9149 H   0  0  0  0  0
   -3.1713    5.7832    3.8126 H   0  0  0  0  0
   -1.2898    8.9222    1.6631 H   0  0  0  0  0
   -0.8155   11.5783    2.4564 H   0  0  0  0  0
    0.9326   13.0043    3.5060 H   0  0  0  0  0
    3.1042   12.0397    4.1796 H   0  0  0  0  0
    3.5809    9.6319    3.8217 H   0  0  0  0  0
    3.1374    4.9825    0.1879 H   0  0  0  0  0
    3.3973    1.4033    2.2572 H   0  0  0  0  0
    4.7897    2.3702    1.8166 H   0  0  0  0  0
    5.4544    2.6085   -0.6460 H   0  0  0  0  0
    5.7616    1.3000   -2.7217 H   0  0  0  0  0
    4.4844   -0.7963   -3.0763 H   0  0  0  0  0
    2.9082   -1.5972   -1.3373 H   0  0  0  0  0
    2.6051   -0.3154    0.7498 H   0  0  0  0  0
  1  2  1  0  0  0
  1  8  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3 28  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  2  0  0  0
  6 18  1  0  0  0
  7 15  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 27  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 10 43  1  0  0  0
 11 12  2  0  0  0
 11 26  1  0  0  0
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 12 20  1  0  0  0
 14 13  1  0  0  0
 13 44  1  0  0  0
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 24 25  1  0  0  0
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 27 53  1  0  0  0
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 29 30  2  0  0  0
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 31 32  2  0  0  0
 31 57  1  0  0  0
 32 33  1  0  0  0
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 33 34  2  0  0  0
 33 59  1  0  0  0
 34 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL81355

>  <PubChem CID>
44460383

>  <Formula>
C29H26N2O3

>  <Molecular Weight>
450.538000

>  <IUPAC Name>


>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(C2CC3=C4C15C2(CC6=C(C5OC4=C(C=C3)O)NC7=CC=CC=C67)O)CC8=CC=CC=C8

>  <Isomeric SMILES>
C1CN([C@@H]2CC3=C4C15[C@]2(CC6=C(C5OC4=C(C=C3)O)NC7=CC=CC=C67)O)CC8=CC=CC=C8

>  <InChI Std. ID>
InChI=1S/C29H26N2O3/c32-22-11-10-18-14-23-29(33)15-20-19-8-4-5-9-21(19)30-25(20)27-28(29,24(18)26(22)34-27)12-13-31(23)16-17-6-2-1-3-7-17/h1-11,23,27,30,32-33H,12-16H2/t23-,27?,28?,29-/m1/s1

>  <InChI Key>
DAPVKCQHHYNRTJ-DDFVDHOESA-N

