
 CHEMBL1933356

 55 57  0  0  0  0  0  0  0  0999 V2000
    1.2651    1.5488    2.1867 C   0  0  0  0  0
    2.7305    1.4581    1.7882 C   0  0  0  0  0
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    4.5690   -1.6171   -6.1064 O   0  0  0  0  0
    4.5594    0.6065   -6.6901 N   0  0  0  0  0
    4.5883    0.3698   -8.1231 C   0  0  0  0  0
    4.4591    1.6778   -8.8857 C   0  0  0  0  0
    4.4064    1.4419  -10.3644 C   0  0  0  0  0
    4.8362    0.4820  -10.9770 O   0  0  0  0  0
    3.8515    2.4833  -11.0186 O   0  0  0  0  0
    5.0751    2.1848    0.1156 O   0  0  0  0  0
    6.1160    2.0367    0.9624 C   0  0  0  0  0
    6.4466    2.9789    1.9004 C   0  0  0  0  0
    7.4841    2.4490    2.6384 N   0  0  0  0  0
    7.9061    1.2628    2.1175 N   0  0  0  0  0
    7.0732    1.0237    1.1030 C   0  0  0  0  0
    8.0641    2.9645    3.8323 C   0  0  0  0  0
    9.0748    2.2320    4.4763 C   0  0  0  0  0
    9.6088    2.6930    5.6790 C   0  0  0  0  0
    9.1540    3.8809    6.2472 C   0  0  0  0  0
    8.1608    4.6195    5.6048 C   0  0  0  0  0
    7.6150    4.1663    4.3997 C   0  0  0  0  0
   10.8301    1.7811    6.4786 Cl  0  0  0  0  0
    1.1750    1.8009    3.2477 H   0  0  0  0  0
    0.7549    0.5949    2.0192 H   0  0  0  0  0
    0.7472    2.3211    1.6086 H   0  0  0  0  0
    3.2165    0.6706    2.3749 H   0  0  0  0  0
    3.2217    2.4050    2.0384 H   0  0  0  0  0
    2.4346    2.0090   -0.2547 H   0  0  0  0  0
    2.3016    0.2723    0.0320 H   0  0  0  0  0
    4.7404    0.1238    0.4524 H   0  0  0  0  0
    5.4665   -1.2585   -1.3142 H   0  0  0  0  0
    5.5343   -1.8405   -3.7068 H   0  0  0  0  0
    3.4767    1.8348   -4.6486 H   0  0  0  0  0
    3.4645    2.4458   -2.2855 H   0  0  0  0  0
    4.8281    1.5209   -6.3510 H   0  0  0  0  0
    3.7695   -0.3154   -8.3727 H   0  0  0  0  0
    5.5271   -0.1418   -8.3632 H   0  0  0  0  0
    5.3082    2.3354   -8.6691 H   0  0  0  0  0
    3.5416    2.1918   -8.5756 H   0  0  0  0  0
    3.8941    2.2255  -11.9638 H   0  0  0  0  0
    5.9949    3.9306    2.1285 H   0  0  0  0  0
    7.2011    0.1176    0.5263 H   0  0  0  0  0
    9.4396    1.2966    4.0569 H   0  0  0  0  0
    9.5664    4.2335    7.1890 H   0  0  0  0  0
    7.8051    5.5470    6.0480 H   0  0  0  0  0
    6.8380    4.7691    3.9389 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4 19  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 42  1  0  0  0
 10 43  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
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 14 15  1  0  0  0
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 15 16  1  0  0  0
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 15 48  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 49  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 21 50  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 24 51  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 52  1  0  0  0
 27 28  2  0  0  0
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 30 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1933356

>  <PubChem CID>
57391684

>  <Formula>
C23H24ClN3O4

>  <Molecular Weight>
441.912000

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

>  <XlogP>
4.0

>  <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)Cl

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

>  <InChI Std. ID>
InChI=1S/C23H24ClN3O4/c1-2-4-21(16-7-9-17(10-8-16)23(30)25-12-11-22(28)29)31-20-14-26-27(15-20)19-6-3-5-18(24)13-19/h3,5-10,13-15,21H,2,4,11-12H2,1H3,(H,25,30)(H,28,29)

>  <InChI Key>
AZAURIGUHAXSLI-UHFFFAOYSA-N

