
 CHEMBL3287574

 53 56  0  0  0  0  0  0  0  0999 V2000
    3.9234    3.2814    3.5837 C   0  0  0  0  0
    3.8653    1.9951    2.8402 C   0  0  0  0  0
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    4.0375    0.8155    3.5438 N   0  0  0  0  0
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    3.8451   -2.7455    2.3791 C   0  0  0  0  0
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    4.1831   -4.2788    4.2403 C   0  0  0  0  0
    4.3419   -3.1749    5.0873 C   0  0  0  0  0
    4.2533   -1.8734    4.5815 C   0  0  0  0  0
    4.2808   -5.6785    4.7954 C   0  0  0  0  0
    5.4886   -5.9265    5.3735 F   0  0  0  0  0
    3.3481   -5.9249    5.7565 F   0  0  0  0  0
    4.1120   -6.6503    3.8551 F   0  0  0  0  0
    3.3827    2.8690    0.4442 C   0  0  0  0  0
    1.9886    3.1580    0.5218 O   0  0  0  0  0
    1.5787    4.3431   -0.0173 C   0  0  0  0  0
    0.3343    4.7884    0.4283 C   0  0  0  0  0
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    0.8108   11.3982   -2.1455 O   0  0  0  0  0
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    0.5615    8.3279   -3.7998 N   0  0  0  0  0
   -0.0235    8.0653   -5.0239 O   0  0  0  0  0
   -1.2648    7.5598   -4.8300 C   0  0  0  0  0
   -1.5210    7.4769   -3.4876 C   0  0  0  0  0
    4.1255    3.1125    4.6459 H   0  0  0  0  0
    2.9718    3.8156    3.4991 H   0  0  0  0  0
    4.7184    3.9192    3.1848 H   0  0  0  0  0
    3.6453   -2.6267    1.3169 H   0  0  0  0  0
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    3.9905    3.7550    0.6678 H   0  0  0  0  0
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    2.3311    6.8869   -2.1343 H   0  0  0  0  0
    3.2328    4.7678   -1.3580 H   0  0  0  0  0
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    1.7924    9.2726   -1.5734 H   0  0  0  0  0
    1.0751    9.2989    0.0335 H   0  0  0  0  0
    0.2052   12.1475   -2.3228 H   0  0  0  0  0
   -1.8180    7.3207   -5.7259 H   0  0  0  0  0
   -2.4228    7.1192   -3.0145 H   0  0  0  0  0
  1  2  1  0  0  0
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  5  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
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  9 10  2  0  0  0
  9 39  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3287574

>  <PubChem CID>
24897670

>  <Formula>
C24H19F3N2O4S

>  <Molecular Weight>
488.481000

>  <IUPAC Name>
(3S)-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC1=C(SC(=N1)C2=CC=C(C=C2)C(F)(F)F)COC3=CC=C(C=C3)C(CC(=O)O)C4=NOC=C4

>  <Isomeric SMILES>
CC1=C(SC(=N1)C2=CC=C(C=C2)C(F)(F)F)COC3=CC=C(C=C3)[C@H](CC(=O)O)C4=NOC=C4

>  <InChI Std. ID>
InChI=1S/C24H19F3N2O4S/c1-14-21(34-23(28-14)16-2-6-17(7-3-16)24(25,26)27)13-32-18-8-4-15(5-9-18)19(12-22(30)31)20-10-11-33-29-20/h2-11,19H,12-13H2,1H3,(H,30,31)/t19-/m0/s1

>  <InChI Key>
BMLGZNVPWRUVNM-IBGZPJMESA-N

