
 CHEMBL1933726

 60 62  0  0  0  0  0  0  0  0999 V2000
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    0.2166   -8.6448    1.8461 N   0  0  0  0  0
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    2.2765  -11.6268    1.4939 O   0  0  0  0  0
    1.7610  -10.4419    3.3141 O   0  0  0  0  0
    1.6130   -0.0464    1.5731 H   0  0  0  0  0
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    0.8285   -2.0919   -3.2051 H   0  0  0  0  0
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    0.3366   -5.6328   -4.2058 H   0  0  0  0  0
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    0.9280  -10.6353   -0.7860 H   0  0  0  0  0
    2.3407  -11.1539    3.6478 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
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  2  3  1  0  0  0
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  6  7  1  0  0  0
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  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
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  9 24  1  0  0  0
  9 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1933726

>  <PubChem CID>
57393340

>  <Formula>
C23H25F3N2O5S2

>  <Molecular Weight>
530.577000

>  <IUPAC Name>
2-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(2,2,2-trifluoroethoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
C1CC(=O)N(C1C=CC(CC2=CC(=CC=C2)COCC(F)(F)F)O)CCSC3=NC(=CS3)C(=O)O

>  <Isomeric SMILES>
C1CC(=O)N([C@H]1/C=C/[C@H](CC2=CC(=CC=C2)COCC(F)(F)F)O)CCSC3=NC(=CS3)C(=O)O

>  <InChI Std. ID>
InChI=1S/C23H25F3N2O5S2/c24-23(25,26)14-33-12-16-3-1-2-15(10-16)11-18(29)6-4-17-5-7-20(30)28(17)8-9-34-22-27-19(13-35-22)21(31)32/h1-4,6,10,13,17-18,29H,5,7-9,11-12,14H2,(H,31,32)/b6-4+/t17-,18+/m0/s1

>  <InChI Key>
JMAXYFWZAXLUMC-UKZKYTFVSA-N

