
 CHEMBL520557

 64 72  0  0  0  0  0  0  0  0999 V2000
   -2.6260    1.4168    0.0027 C   0  0  0  0  0
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    0.5700   -3.1073   -1.1619 O   0  0  0  0  0
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   -0.7229    1.0284   -1.4852 H   0  0  0  0  0
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   -0.7091    0.7392    2.9570 H   0  0  0  0  0
   -1.3243   -4.8443    3.0974 H   0  0  0  0  0
   -2.4515   -5.0042    1.7638 H   0  0  0  0  0
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  1  2  1  0  0  0
  1 10  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  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5  6  2  0  0  0
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  6  7  1  0  0  0
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  7 12  1  0  0  0
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 33 63  1  0  0  0
 34 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL520557

>  <PubChem CID>
24949683

>  <Formula>
C29H30N2O3

>  <Molecular Weight>
454.570000

>  <IUPAC Name>


>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC2=CC=CC3=C2N(C1)C4=C3CC5(C6CC7=C8C5(C4OC8=C(C=C7)O)CCN6CC9CC9)O

>  <Isomeric SMILES>
C1CC2=CC=CC3=C2N(C1)C4=C3C[C@]5([C@H]6CC7=C8[C@]5([C@H]4OC8=C(C=C7)O)CCN6CC9CC9)O

>  <InChI Std. ID>
InChI=1S/C29H30N2O3/c32-21-9-8-18-13-22-29(33)14-20-19-5-1-3-17-4-2-11-31(24(17)19)25(20)27-28(29,23(18)26(21)34-27)10-12-30(22)15-16-6-7-16/h1,3,5,8-9,16,22,27,32-33H,2,4,6-7,10-15H2/t22-,27+,28+,29-/m1/s1

>  <InChI Key>
BANOAHCDQRCVAB-KZNIJNHCSA-N

