
 CHEMBL611146

 56 59  0  0  0  0  0  0  0  0999 V2000
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    6.7384    6.0284    1.3256 C   0  0  0  0  0
    6.8833    4.4659    1.1994 C   0  0  0  0  0
    6.7449    3.8523    2.6162 C   0  0  0  0  0
    5.4072    4.2231    3.2708 C   0  0  0  0  0
    5.0971    5.6618    3.2263 N   0  0  0  0  0
    3.7545    5.9446    3.7632 C   0  0  0  0  0
    3.6087    5.6256    5.2264 C   0  0  0  0  0
    3.2983    6.5139    6.1798 C   0  0  0  0  0
    8.2706    4.1515    0.5792 C   0  0  0  0  0
    9.3443    5.1996    0.7916 C   0  0  0  0  0
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    3.2732    5.9737    1.1499 H   0  0  0  0  0
    5.2001    7.3707    2.0429 H   0  0  0  0  0
    6.8215    2.7585    2.5878 H   0  0  0  0  0
    7.5680    4.1723    3.2652 H   0  0  0  0  0
    4.5978    3.6353    2.8209 H   0  0  0  0  0
    5.4773    3.8934    4.3139 H   0  0  0  0  0
    2.9878    5.3756    3.2234 H   0  0  0  0  0
    3.5234    7.0074    3.6147 H   0  0  0  0  0
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    8.6765    3.2163    0.9785 H   0  0  0  0  0
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    9.8778    6.9985    1.7840 H   0  0  0  0  0
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    7.8085    7.7047    2.2447 H   0  0  0  0  0
    6.8376    8.1865   -1.2405 H   0  0  0  0  0
    7.8626    8.4087    0.1763 H   0  0  0  0  0
    6.0752    8.4453    0.3342 H   0  0  0  0  0
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    2.7675    2.3772   -1.7531 H   0  0  0  0  0
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    8.5774    0.9186   -0.4526 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL611146

>  <PubChem CID>
15927064

>  <Formula>
C22H29NO4

>  <Molecular Weight>
371.477000

>  <IUPAC Name>


>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=C(C2=C(CC3C4(C2(CCN3CC=C)CC(=O)CC4)OC)C=C1)OC

>  <Isomeric SMILES>
COC1=C(C2=C(C[C@@H]3[C@]4([C@]2(CCN3CC=C)CC(=O)CC4)OC)C=C1)OC

>  <InChI Std. ID>
InChI=1S/C22H29NO4/c1-5-11-23-12-10-21-14-16(24)8-9-22(21,27-4)18(23)13-15-6-7-17(25-2)20(26-3)19(15)21/h5-7,18H,1,8-14H2,2-4H3/t18-,21-,22-/m1/s1

>  <InChI Key>
CXVGBBSIHFXSOL-STZQEDGTSA-N

