
 CHEMBL3290103

 68 73  0  0  0  0  0  0  0  0999 V2000
    0.1563    1.6342    0.0002 C   0  0  0  0  0
    1.4236    1.3322    0.5796 O   0  0  0  0  0
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    0.2379    1.8311   -1.0746 H   0  0  0  0  0
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    4.8046   -3.8101    2.4224 H   0  0  0  0  0
    7.8472   -3.3658    4.7720 H   0  0  0  0  0
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    6.6337   -3.5302    6.9327 H   0  0  0  0  0
    4.4657   -4.7780    7.0590 H   0  0  0  0  0
    6.5685   -5.9158    7.7691 H   0  0  0  0  0
    5.4436   -7.0750    7.0669 H   0  0  0  0  0
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    7.6265   -4.9007    0.6076 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 11  1  0  0  0
  5  6  2  0  0  0
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 38 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3290103

>  <PubChem CID>
90644396

>  <Formula>
C29H30FN3O5

>  <Molecular Weight>
519.573000

>  <IUPAC Name>
2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=C(C(=CC=C1)OC)C2=CC(=NN2C3=CC=C(C=C3)F)C(=O)NC4(C5CC6CC(C5)CC4C6)C(=O)O

>  <Isomeric SMILES>
COC1=C(C(=CC=C1)OC)C2=CC(=NN2C3=CC=C(C=C3)F)C(=O)NC4(C5CC6CC(C5)CC4C6)C(=O)O

>  <InChI Std. ID>
InChI=1S/C29H30FN3O5/c1-37-24-4-3-5-25(38-2)26(24)23-15-22(32-33(23)21-8-6-20(30)7-9-21)27(34)31-29(28(35)36)18-11-16-10-17(13-18)14-19(29)12-16/h3-9,15-19H,10-14H2,1-2H3,(H,31,34)(H,35,36)

>  <InChI Key>
LZOKORVTSZMSAL-UHFFFAOYSA-N

