
 CHEMBL51078

 72 75  0  0  0  0  0  0  0  0999 V2000
    0.5687    0.1803    0.3370 C   0  0  0  0  0
    2.0598    0.1278    0.6237 C   0  0  0  0  0
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   13.0299    3.5962   -0.6641 N   0  0  0  0  0
    6.8384    2.4879    1.6353 C   0  0  0  0  0
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    4.6040    3.3976    0.3122 H   0  0  0  0  0
    4.8510    2.6126   -1.2321 H   0  0  0  0  0
    6.9167    0.3624   -0.1079 H   0  0  0  0  0
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    4.8130    0.2215   -6.1719 H   0  0  0  0  0
    6.9301    2.3942   -6.7031 H   0  0  0  0  0
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    8.1181    4.0400    0.0965 H   0  0  0  0  0
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    8.1918    3.4342   -4.4282 H   0  0  0  0  0
    8.0883    1.6953   -4.5272 H   0  0  0  0  0
    9.7475    0.3078   -2.9243 H   0  0  0  0  0
   12.1444    0.0560   -2.5193 H   0  0  0  0  0
   12.8156    4.0520   -3.9950 H   0  0  0  0  0
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   16.6529   -0.1624   -4.1013 H   0  0  0  0  0
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    6.5052    1.5521    2.0952 H   0  0  0  0  0
    6.3206    3.3157    2.1324 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL51078

>  <PubChem CID>
44294562

>  <Formula>
C29H35N5O3

>  <Molecular Weight>
501.631000

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

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCC1(CC(=CC(=O)OCC)N(C(=O)C1)CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C

>  <Isomeric SMILES>
CCCCCC1(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/C29H35N5O3/c1-4-6-9-16-29(3)18-23(17-27(36)37-5-2)34(26(35)19-29)20-21-12-14-22(15-13-21)24-10-7-8-11-25(24)28-30-32-33-31-28/h7-8,10-15,17H,4-6,9,16,18-20H2,1-3H3,(H,30,31,32,33)/b23-17+

>  <InChI Key>
GJHMKSCEQXDVEW-HAVVHWLPSA-N

