
 CHEMBL3780627

 47 50  0  0  0  0  0  0  0  0999 V2000
    0.3225   -2.3074   -0.7131 C   0  0  0  0  0
    1.4852   -1.4680   -1.0880 C   0  0  0  0  0
    1.9658   -0.3773   -0.3922 C   0  0  0  0  0
    3.1568   -0.0071   -1.0347 C   0  0  0  0  0
    3.3847   -0.7671   -2.1082 N   0  0  0  0  0
    2.3456   -1.6538   -2.1703 N   0  0  0  0  0
    2.3067   -2.5820   -3.2630 C   0  0  0  0  0
    1.2140   -3.4182   -3.5177 C   0  0  0  0  0
    1.2332   -4.3080   -4.5994 C   0  0  0  0  0
    2.3374   -4.3683   -5.4443 C   0  0  0  0  0
    3.4260   -3.5345   -5.2145 C   0  0  0  0  0
    3.4109   -2.6465   -4.1348 C   0  0  0  0  0
    4.1176    1.0686   -0.6292 C   0  0  0  0  0
    4.1396    1.2172    0.7972 O   0  0  0  0  0
    4.9676    2.1755    1.3130 C   0  0  0  0  0
    5.8793    2.9396    0.5852 C   0  0  0  0  0
    6.6362    3.8619    1.2774 C   0  0  0  0  0
    6.4904    4.0760    2.6424 C   0  0  0  0  0
    5.6020    3.3222    3.3827 C   0  0  0  0  0
    4.8473    2.3583    2.7061 C   0  0  0  0  0
    7.3455    5.2286    3.0403 C   0  0  0  0  0
    8.3057    5.1859    1.8391 C   0  0  0  0  0
    7.5773    4.6760    0.6963 O   0  0  0  0  0
    6.5110    6.5090    3.0943 C   0  0  0  0  0
    7.3962    7.7085    3.2724 C   0  0  0  0  0
    8.2321    7.8587    4.1453 O   0  0  0  0  0
    7.2140    8.6355    2.3195 O   0  0  0  0  0
   -0.0203   -2.0549    0.2972 H   0  0  0  0  0
    0.5862   -3.3690   -0.6961 H   0  0  0  0  0
   -0.5219   -2.1357   -1.3863 H   0  0  0  0  0
    1.5466    0.0548    0.5067 H   0  0  0  0  0
    0.3112   -3.4036   -2.9250 H   0  0  0  0  0
    0.3760   -4.9511   -4.7845 H   0  0  0  0  0
    2.3460   -5.0589   -6.2833 H   0  0  0  0  0
    4.2901   -3.5708   -5.8729 H   0  0  0  0  0
    4.2816   -2.0102   -3.9828 H   0  0  0  0  0
    3.7984    2.0100   -1.0943 H   0  0  0  0  0
    5.1199    0.8010   -0.9863 H   0  0  0  0  0
    6.0245    2.8402   -0.4823 H   0  0  0  0  0
    5.4791    3.4714    4.4502 H   0  0  0  0  0
    4.1404    1.7458    3.2625 H   0  0  0  0  0
    7.8890    5.0591    3.9757 H   0  0  0  0  0
    8.7369    6.1587    1.5853 H   0  0  0  0  0
    9.1402    4.4966    2.0315 H   0  0  0  0  0
    5.8033    6.4852    3.9311 H   0  0  0  0  0
    5.9115    6.6357    2.1829 H   0  0  0  0  0
    7.8653    9.3402    2.5238 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  4  5  2  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  9 10  2  0  0  0
  9 33  1  0  0  0
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 13 37  1  0  0  0
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 14 15  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 17 23  1  0  0  0
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 18 21  1  0  0  0
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 27 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3780627

>  <PubChem CID>
127033236

>  <Formula>
C21H20N2O4

>  <Molecular Weight>
364.401000

>  <IUPAC Name>
2-[6-[(5-methyl-1-phenylpyrazol-3-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC(=NN1C2=CC=CC=C2)COC3=CC4=C(C=C3)C(CO4)CC(=O)O

>  <Isomeric SMILES>
CC1=CC(=NN1C2=CC=CC=C2)COC3=CC4=C(C=C3)C(CO4)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C21H20N2O4/c1-14-9-16(22-23(14)17-5-3-2-4-6-17)13-26-18-7-8-19-15(10-21(24)25)12-27-20(19)11-18/h2-9,11,15H,10,12-13H2,1H3,(H,24,25)

>  <InChI Key>
AKQFEBKWUSUUOW-UHFFFAOYSA-N

