
 MLS000716936

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    5.1888    5.8864   -0.7531 C   0  0  0  0  0
    6.1002    5.7073   -1.6609 N   0  0  0  0  0
    6.5331    6.9482   -2.0512 N   0  0  0  0  0
    5.7150    8.0356   -1.4963 C   0  0  0  0  0
    4.9334    7.3199   -0.3856 C   0  0  0  0  0
    6.5342    9.1978   -0.8599 C   0  0  0  0  0
    7.0987   10.0215   -1.7705 F   0  0  0  0  0
    5.7359    9.9804   -0.0835 F   0  0  0  0  0
    7.5251    8.7430   -0.0534 F   0  0  0  0  0
    4.7789    8.4894   -2.4883 O   0  0  0  0  0
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    7.5426    8.3031   -3.7041 N   0  0  0  0  0
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    4.5830    3.6080   -1.9646 H   0  0  0  0  0
    3.4278    1.6492   -1.0721 H   0  0  0  0  0
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    5.3729    7.5130    0.5971 H   0  0  0  0  0
    5.3451    8.7198   -3.2522 H   0  0  0  0  0
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    8.5244   11.1042   -5.9904 H   0  0  0  0  0
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    4.5942    6.6575    3.8194 H   0  0  0  0  0
    4.8435    4.9089    3.7306 H   0  0  0  0  0
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M  END

>  <Chemical Name>
MLS000716936

>  <PubChem CID>
4157793

>  <Formula>
C16H14F3N3O5S

>  <Molecular Weight>
417.359000

>  <IUPAC Name>
2-[3-(2,4-dimethoxyphenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
COC1=CC(=C(C=C1)C2=NN(C(C2)(C(F)(F)F)O)C3=NC(=CS3)C(=O)O)OC

>  <Isomeric SMILES>
COC1=CC(=C(C=C1)C2=NN(C(C2)(C(F)(F)F)O)C3=NC(=CS3)C(=O)O)OC

>  <InChI Std. ID>
InChI=1S/C16H14F3N3O5S/c1-26-8-3-4-9(12(5-8)27-2)10-6-15(25,16(17,18)19)22(21-10)14-20-11(7-28-14)13(23)24/h3-5,7,25H,6H2,1-2H3,(H,23,24)

>  <InChI Key>
AADHNFIRCRYOGZ-UHFFFAOYSA-N

