
 CHEMBL1933352

 58 60  0  0  0  0  0  0  0  0999 V2000
    0.5100    2.4025   -0.1768 C   0  0  0  0  0
    1.8897    2.2668   -0.8067 C   0  0  0  0  0
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    4.4544   -0.8691   -1.9473 C   0  0  0  0  0
    4.6621   -1.4915   -3.1809 C   0  0  0  0  0
    4.7387   -0.7240   -4.3490 C   0  0  0  0  0
    4.5411    0.6589   -4.2794 C   0  0  0  0  0
    4.3397    1.2799   -3.0437 C   0  0  0  0  0
    5.0658   -1.3303   -5.6711 C   0  0  0  0  0
    4.7086   -0.7883   -6.7100 O   0  0  0  0  0
    5.8422   -2.4739   -5.6317 N   0  0  0  0  0
    6.4466   -3.0031   -6.8425 C   0  0  0  0  0
    6.8416   -4.4629   -6.7054 C   0  0  0  0  0
    7.9399   -4.6276   -5.7003 C   0  0  0  0  0
    7.8042   -5.0138   -4.5496 O   0  0  0  0  0
    9.1441   -4.2483   -6.1620 O   0  0  0  0  0
    4.8510    2.4796   -0.4438 O   0  0  0  0  0
    6.1988    2.4540   -0.3146 C   0  0  0  0  0
    6.9119    3.5294    0.1486 C   0  0  0  0  0
    8.2416    3.1584    0.1498 N   0  0  0  0  0
    8.4010    1.8927   -0.3285 N   0  0  0  0  0
    7.1648    1.4798   -0.6099 C   0  0  0  0  0
    9.3675    3.9162    0.5812 C   0  0  0  0  0
    9.2157    5.1928    1.1359 C   0  0  0  0  0
   10.3393    5.9038    1.5652 C   0  0  0  0  0
   11.6152    5.3538    1.4363 C   0  0  0  0  0
   11.7861    4.0878    0.8675 C   0  0  0  0  0
   10.6559    3.3674    0.4565 C   0  0  0  0  0
   13.1553    3.4851    0.7545 C   0  0  0  0  0
   -0.1209    3.0616   -0.7813 H   0  0  0  0  0
    0.5785    2.8277    0.8297 H   0  0  0  0  0
    0.0136    1.4293   -0.1050 H   0  0  0  0  0
    2.3513    3.2582   -0.8711 H   0  0  0  0  0
    1.7687    1.8924   -1.8285 H   0  0  0  0  0
    2.3043    0.3246    0.0400 H   0  0  0  0  0
    2.8061    1.6903    1.0382 H   0  0  0  0  0
    4.7311    0.5350    0.2430 H   0  0  0  0  0
    4.4251   -1.4816   -1.0477 H   0  0  0  0  0
    4.7633   -2.5733   -3.2113 H   0  0  0  0  0
    4.5774    1.2624   -5.1846 H   0  0  0  0  0
    4.2256    2.3623   -3.0087 H   0  0  0  0  0
    6.3022   -2.6861   -4.7542 H   0  0  0  0  0
    7.3154   -2.3745   -7.0693 H   0  0  0  0  0
    5.7344   -2.8922   -7.6675 H   0  0  0  0  0
    7.1854   -4.8667   -7.6640 H   0  0  0  0  0
    5.9890   -5.0741   -6.3880 H   0  0  0  0  0
    9.7534   -4.3797   -5.4044 H   0  0  0  0  0
    6.5816    4.5021    0.4751 H   0  0  0  0  0
    7.0404    0.4890   -1.0236 H   0  0  0  0  0
    8.2435    5.6585    1.2600 H   0  0  0  0  0
   10.2202    6.8906    2.0061 H   0  0  0  0  0
   12.4773    5.9201    1.7819 H   0  0  0  0  0
   10.7895    2.3729    0.0320 H   0  0  0  0  0
   13.1940    2.7426   -0.0497 H   0  0  0  0  0
   13.4296    2.9986    1.6955 H   0  0  0  0  0
   13.8990    4.2543    0.5209 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
 13 44  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
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 15 16  1  0  0  0
 15 47  1  0  0  0
 15 48  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
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 20 21  2  0  0  0
 20 24  1  0  0  0
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 25 30  1  0  0  0
 26 27  1  0  0  0
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 27 28  2  0  0  0
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 31 56  1  0  0  0
 31 57  1  0  0  0
 31 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1933352

>  <PubChem CID>
57402151

>  <Formula>
C24H27N3O4

>  <Molecular Weight>
421.497000

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

>  <XlogP>
3.8

>  <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)C

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

>  <InChI Std. ID>
InChI=1S/C24H27N3O4/c1-3-5-22(18-8-10-19(11-9-18)24(30)25-13-12-23(28)29)31-21-15-26-27(16-21)20-7-4-6-17(2)14-20/h4,6-11,14-16,22H,3,5,12-13H2,1-2H3,(H,25,30)(H,28,29)

>  <InChI Key>
AESZMKKULCOPFY-UHFFFAOYSA-N

