
 CHEMBL3799898

 47 49  0  0  0  0  0  0  0  0999 V2000
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    6.2376    1.4149    0.2157 C   0  0  0  0  0
    5.6552    2.5444   -0.3260 C   0  0  0  0  0
    6.5694    2.9325   -1.3497 C   0  0  0  0  0
    7.6153    2.1004   -1.4132 N   0  0  0  0  0
    7.4057    1.1566   -0.4315 O   0  0  0  0  0
    6.5017    4.0860   -2.2779 C   0  0  0  0  0
    4.3999    3.1401    0.1024 C   0  0  0  0  0
    3.4796    3.6114   -0.8461 C   0  0  0  0  0
    2.2842    4.2563   -0.4632 C   0  0  0  0  0
    1.9993    4.3763    0.9034 C   0  0  0  0  0
    2.9005    3.8935    1.8558 C   0  0  0  0  0
    4.0984    3.2935    1.4589 C   0  0  0  0  0
    0.5595    5.1281    1.4879 Cl  0  0  0  0  0
    1.3715    4.7819   -1.5484 C   0  0  0  0  0
    0.7335    3.7134   -2.2599 O   0  0  0  0  0
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    6.4816   -0.4564    1.2091 H   0  0  0  0  0
    4.8317    0.1791    1.2297 H   0  0  0  0  0
    6.0804    0.8998    2.2693 H   0  0  0  0  0
    7.4734    4.2851   -2.7424 H   0  0  0  0  0
    6.1948    4.9942   -1.7495 H   0  0  0  0  0
    5.7823    3.8890   -3.0792 H   0  0  0  0  0
    3.6805    3.4799   -1.9086 H   0  0  0  0  0
    2.6828    3.9940    2.9170 H   0  0  0  0  0
    4.7935    2.9662    2.2282 H   0  0  0  0  0
    1.9933    5.3133   -2.2807 H   0  0  0  0  0
    0.6680    5.5414   -1.1934 H   0  0  0  0  0
    0.3775    1.2283   -1.6569 H   0  0  0  0  0
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   -1.4878    5.1118   -1.6052 H   0  0  0  0  0
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   -4.5197    0.3106   -1.3767 H   0  0  0  0  0
   -5.2487    1.9066   -1.3598 H   0  0  0  0  0
   -7.6986    0.9661    0.8136 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3799898

>  <PubChem CID>
127045863

>  <Formula>
C21H19ClFNO4

>  <Molecular Weight>
403.834000

>  <IUPAC Name>
3-[4-[[2-chloro-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methoxy]-2-fluorophenyl]propanoic acid

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C(=NO1)C)C2=CC(=C(C=C2)Cl)COC3=CC(=C(C=C3)CCC(=O)O)F

>  <Isomeric SMILES>
CC1=C(C(=NO1)C)C2=CC(=C(C=C2)Cl)COC3=CC(=C(C=C3)CCC(=O)O)F

>  <InChI Std. ID>
InChI=1S/C21H19ClFNO4/c1-12-21(13(2)28-24-12)15-4-7-18(22)16(9-15)11-27-17-6-3-14(19(23)10-17)5-8-20(25)26/h3-4,6-7,9-10H,5,8,11H2,1-2H3,(H,25,26)

>  <InChI Key>
AJENGYPIQBYJOV-UHFFFAOYSA-N

