
 CHEMBL299151

 69 72  0  0  0  0  0  0  0  0999 V2000
    1.6722   -1.6079    0.2422 C   0  0  0  0  0
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   11.7894    3.6866   -2.4201 N   0  0  0  0  0
    3.3506    3.5542    0.7415 C   0  0  0  0  0
    1.6118   -2.6170    0.6614 H   0  0  0  0  0
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    2.1489    1.0849    0.4934 H   0  0  0  0  0
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    5.1708    0.6114    0.3172 H   0  0  0  0  0
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    3.3062    3.9332   -3.2049 H   0  0  0  0  0
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    4.1773    8.0493   -4.7348 H   0  0  0  0  0
    5.3795    6.2568   -6.9196 H   0  0  0  0  0
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    3.6550    6.4038   -6.6023 H   0  0  0  0  0
    6.6310    2.4327    0.5612 H   0  0  0  0  0
    5.7774    3.3296    1.8204 H   0  0  0  0  0
    6.7916    6.7393   -0.7828 H   0  0  0  0  0
    5.7840    6.7442   -2.1660 H   0  0  0  0  0
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    8.8206    3.9201   -5.0838 H   0  0  0  0  0
   10.8958    7.0259   -2.9380 H   0  0  0  0  0
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   11.9300    5.6900   -8.3337 H   0  0  0  0  0
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   14.2564    3.9977   -0.6116 H   0  0  0  0  0
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    3.2040    3.3815    1.8137 H   0  0  0  0  0
    2.4061    3.3329    0.2330 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL299151

>  <PubChem CID>
44295090

>  <Formula>
C28H33N5O3

>  <Molecular Weight>
487.604000

>  <IUPAC Name>
ethyl (2E)-2-[4-butyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]piperidin-2-ylidene]acetate

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCC1(CC(=CC(=O)OCC)N(C(=O)C1)CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C

>  <Isomeric SMILES>
CCCCC1(C/C(=C\C(=O)OCC)/N(C(=O)C1)CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C

>  <InChI Std. ID>
InChI=1S/C28H33N5O3/c1-4-6-15-28(3)17-22(16-26(35)36-5-2)33(25(34)18-28)19-20-11-13-21(14-12-20)23-9-7-8-10-24(23)27-29-31-32-30-27/h7-14,16H,4-6,15,17-19H2,1-3H3,(H,29,30,31,32)/b22-16+

>  <InChI Key>
AOQKRBLMQYAZFA-CJLVFECKSA-N

