
 CHEMBL1933354

 61 63  0  0  0  0  0  0  0  0999 V2000
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    8.2412    3.6695   -7.0367 O   0  0  0  0  0
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    5.4007    2.7427    1.1348 C   0  0  0  0  0
    5.3312    3.9716    1.7351 C   0  0  0  0  0
    6.2093    3.9469    2.7980 N   0  0  0  0  0
    6.8650    2.7528    2.8681 N   0  0  0  0  0
    6.3788    2.0394    1.8500 C   0  0  0  0  0
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    0.2358   -1.3391    0.6250 H   0  0  0  0  0
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    0.4933    0.0989    1.6286 H   0  0  0  0  0
    2.2524   -0.8282   -0.6987 H   0  0  0  0  0
    2.6589   -1.0002    1.0105 H   0  0  0  0  0
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    2.1812    1.6936   -0.3850 H   0  0  0  0  0
    4.7564    0.4257    0.6925 H   0  0  0  0  0
    3.1601    1.8550   -2.4644 H   0  0  0  0  0
    3.6835    0.9939   -4.7051 H   0  0  0  0  0
    6.6534   -1.6309   -3.0203 H   0  0  0  0  0
    6.1005   -0.8174   -0.7618 H   0  0  0  0  0
    6.0333   -0.5596   -7.2501 H   0  0  0  0  0
    5.5606    1.9178   -5.6798 H   0  0  0  0  0
    5.9823    1.7653   -7.3790 H   0  0  0  0  0
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    8.1407    4.5115   -4.9790 H   0  0  0  0  0
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    3.2982    7.5822    5.1312 H   0  0  0  0  0
    3.4031    9.3216    5.4539 H   0  0  0  0  0
    4.2008    8.1680    6.5370 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
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  3 39  1  0  0  0
  4 19  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
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  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
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  9 10  2  0  0  0
  9 43  1  0  0  0
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 31 32  1  0  0  0
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 32 60  1  0  0  0
 32 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1933354

>  <PubChem CID>
57402153

>  <Formula>
C25H29N3O4

>  <Molecular Weight>
435.524000

>  <IUPAC Name>
3-[[4-[1-[1-(3-ethylphenyl)pyrazol-4-yl]oxybutyl]benzoyl]amino]propanoic acid

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCC(C1=CC=C(C=C1)C(=O)NCCC(=O)O)OC2=CN(N=C2)C3=CC=CC(=C3)CC

>  <Isomeric SMILES>
CCCC(C1=CC=C(C=C1)C(=O)NCCC(=O)O)OC2=CN(N=C2)C3=CC=CC(=C3)CC

>  <InChI Std. ID>
InChI=1S/C25H29N3O4/c1-3-6-23(19-9-11-20(12-10-19)25(31)26-14-13-24(29)30)32-22-16-27-28(17-22)21-8-5-7-18(4-2)15-21/h5,7-12,15-17,23H,3-4,6,13-14H2,1-2H3,(H,26,31)(H,29,30)

>  <InChI Key>
BOVGXLSWVBPQFZ-UHFFFAOYSA-N

