
 CHEMBL611413

 62 66  0  0  0  0  0  0  0  0999 V2000
    2.4788    0.4568    1.4677 C   0  0  0  0  0
    3.7876    0.4151    0.7027 C   0  0  0  0  0
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    4.8675    5.4110    0.3500 O   0  0  0  0  0
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    6.3962    1.6333   -3.7263 C   0  0  0  0  0
    6.4814    0.4833   -2.8099 N   0  0  0  0  0
    5.2640    0.2861   -1.9712 C   0  0  0  0  0
    3.9833   -0.1840   -2.6972 C   0  0  0  0  0
    3.2562    0.8980   -3.4557 C   0  0  0  0  0
    3.5131    2.2741   -3.2505 C   0  0  0  0  0
    2.8615    3.2056   -4.1119 C   0  0  0  0  0
    1.9502    2.7690   -5.1030 C   0  0  0  0  0
    1.6776    1.4084   -5.2323 C   0  0  0  0  0
    2.3199    0.4849   -4.4155 C   0  0  0  0  0
    1.4415    3.6998   -5.9745 O   0  0  0  0  0
    0.2096    3.3817   -6.6097 C   0  0  0  0  0
    3.2771    4.5129   -4.0144 O   0  0  0  0  0
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    6.8608   -0.7463   -3.5195 C   0  0  0  0  0
    8.2969   -0.6982   -3.9536 C   0  0  0  0  0
    8.7792   -1.6485   -5.0217 C   0  0  0  0  0
    8.6967   -0.1792   -5.3136 C   0  0  0  0  0
    1.6360    0.2294    0.8060 H   0  0  0  0  0
    2.3028    1.4573    1.8778 H   0  0  0  0  0
    2.4879   -0.2636    2.2918 H   0  0  0  0  0
    3.9223   -0.5827    0.2764 H   0  0  0  0  0
    4.6002    0.6142    1.4049 H   0  0  0  0  0
    6.3779    1.1864    0.4340 H   0  0  0  0  0
    7.0246    2.1504   -0.8382 H   0  0  0  0  0
    6.7584    3.7057    0.8345 H   0  0  0  0  0
    5.2761    2.9747    1.4601 H   0  0  0  0  0
    4.3704    4.8600   -2.0597 H   0  0  0  0  0
    3.1610    3.9297   -1.1564 H   0  0  0  0  0
    6.6931    3.3719   -2.4690 H   0  0  0  0  0
    5.7091    3.6644   -3.8639 H   0  0  0  0  0
    5.7706    1.3927   -4.5948 H   0  0  0  0  0
    7.3922    1.8595   -4.1219 H   0  0  0  0  0
    5.5199   -0.5074   -1.2574 H   0  0  0  0  0
    3.2768   -0.5932   -1.9637 H   0  0  0  0  0
    4.2164   -1.0162   -3.3708 H   0  0  0  0  0
    1.0120    1.0294   -6.0002 H   0  0  0  0  0
    2.1191   -0.5747   -4.5628 H   0  0  0  0  0
   -0.1898    4.3048   -7.0412 H   0  0  0  0  0
   -0.5287    3.0030   -5.8947 H   0  0  0  0  0
    0.3665    2.6732   -7.4290 H   0  0  0  0  0
    1.2927    5.2080   -3.8564 H   0  0  0  0  0
    2.2742    5.8592   -5.2307 H   0  0  0  0  0
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    6.7706   -1.6059   -2.8458 H   0  0  0  0  0
    8.9661   -0.5127   -3.1190 H   0  0  0  0  0
    8.0609   -2.2983   -5.5091 H   0  0  0  0  0
    9.7632   -2.0865   -4.9051 H   0  0  0  0  0
    9.6198    0.3848   -5.3811 H   0  0  0  0  0
    7.9201    0.1624   -5.9883 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 14  1  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 17  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
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 12 13  1  0  0  0
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 18 19  2  0  0  0
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 27 28  1  0  0  0
 27 58  1  0  0  0
 28 29  1  0  0  0
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 28 60  1  0  0  0
 29 61  1  0  0  0
 29 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL611413

>  <PubChem CID>
15927075

>  <Formula>
C24H33NO4

>  <Molecular Weight>
399.531000

>  <IUPAC Name>


>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOC12CCC(=O)CC13CCN(C2CC4=C3C(=C(C=C4)OC)OC)CC5CC5

>  <Isomeric SMILES>
CCO[C@@]12CCC(=O)C[C@@]13CCN([C@@H]2CC4=C3C(=C(C=C4)OC)OC)CC5CC5

>  <InChI Std. ID>
InChI=1S/C24H33NO4/c1-4-29-24-10-9-18(26)14-23(24)11-12-25(15-16-5-6-16)20(24)13-17-7-8-19(27-2)22(28-3)21(17)23/h7-8,16,20H,4-6,9-15H2,1-3H3/t20-,23-,24-/m1/s1

>  <InChI Key>
BIVUQMISUNBQMZ-AGILITTLSA-N

