
 CHEMBL523645

 52 54  0  0  0  0  0  0  0  0999 V2000
    2.4085   -0.7218    4.0390 C   0  0  0  0  0
    2.7381   -1.8755    3.1786 C   0  0  0  0  0
    2.7227   -3.2376    3.3834 C   0  0  0  0  0
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    3.1315   -1.5952    1.9027 O   0  0  0  0  0
    3.7057   -2.7685   -0.1736 C   0  0  0  0  0
    2.9839   -1.6942   -1.0163 C   0  0  0  0  0
    1.4669   -1.7324   -0.8694 C   0  0  0  0  0
    1.0206   -1.2948    0.3279 F   0  0  0  0  0
    0.8639   -0.9568   -1.8075 F   0  0  0  0  0
    0.9852   -2.9901   -1.0375 F   0  0  0  0  0
    3.4868   -0.4528   -0.7580 F   0  0  0  0  0
    3.3004   -1.9361   -2.3355 F   0  0  0  0  0
    5.1863   -2.6982   -0.3752 N   0  0  0  0  0
    5.9552   -3.7592   -0.5171 C   0  0  0  0  0
    7.2826   -4.0447   -0.7770 C   0  0  0  0  0
    7.0270   -5.5071   -0.6806 C   0  0  0  0  0
    7.5986   -6.5701   -0.7426 O   0  0  0  0  0
    5.6046   -5.2003   -0.4367 C   0  0  0  0  0
    4.6283   -5.8860   -0.2440 O   0  0  0  0  0
    8.3898   -3.3593   -0.9864 N   0  0  0  0  0
    9.7321   -3.8182   -1.0805 C   0  0  0  0  0
   10.0853   -5.0668   -1.5906 C   0  0  0  0  0
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   12.3650   -4.7866   -0.8183 C   0  0  0  0  0
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   10.7536   -3.0177   -0.5292 C   0  0  0  0  0
   10.3558   -1.7795   -0.0608 O   0  0  0  0  0
   13.1065   -2.5874    0.2015 C   0  0  0  0  0
   12.6669   -1.7548    1.0033 O   0  0  0  0  0
   14.4693   -2.6491   -0.1056 N   0  0  0  0  0
   15.3413   -1.7134    0.5909 C   0  0  0  0  0
   15.0834   -3.3135   -1.2475 C   0  0  0  0  0
    2.0948   -1.0539    5.0341 H   0  0  0  0  0
    1.5892   -0.1417    3.6033 H   0  0  0  0  0
    3.2767   -0.0672    4.1557 H   0  0  0  0  0
    2.4558   -3.7428    4.3018 H   0  0  0  0  0
    3.1945   -4.8836    1.9361 H   0  0  0  0  0
    3.3654   -3.7221   -0.5983 H   0  0  0  0  0
    5.5512   -1.7430   -0.3598 H   0  0  0  0  0
    8.4124   -2.3535   -0.7895 H   0  0  0  0  0
    9.3552   -5.6910   -2.0965 H   0  0  0  0  0
   11.6173   -6.5607   -1.7966 H   0  0  0  0  0
   13.3377   -5.2340   -0.6410 H   0  0  0  0  0
   11.0909   -1.4356    0.4984 H   0  0  0  0  0
   14.9436   -1.4417    1.5726 H   0  0  0  0  0
   15.4271   -0.8077   -0.0183 H   0  0  0  0  0
   16.3301   -2.1613    0.7248 H   0  0  0  0  0
   14.3702   -3.8037   -1.9053 H   0  0  0  0  0
   15.8065   -4.0435   -0.8687 H   0  0  0  0  0
   15.6144   -2.5667   -1.8461 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  4  5  2  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  7 15  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  8 14  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  9 12  1  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL523645

>  <PubChem CID>
44565052

>  <Formula>
C21H18F5N3O5

>  <Molecular Weight>
487.383000

>  <IUPAC Name>
3-[[3,4-dioxo-2-[[(1S)-2,2,3,3,3-pentafluoro-1-(5-methylfuran-2-yl)propyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC1=CC=C(O1)C(C(C(F)(F)F)(F)F)NC2=C(C(=O)C2=O)NC3=CC=CC(=C3O)C(=O)N(C)C

>  <Isomeric SMILES>
CC1=CC=C(O1)[C@@H](C(C(F)(F)F)(F)F)NC2=C(C(=O)C2=O)NC3=CC=CC(=C3O)C(=O)N(C)C

>  <InChI Std. ID>
InChI=1S/C21H18F5N3O5/c1-9-7-8-12(34-9)18(20(22,23)21(24,25)26)28-14-13(16(31)17(14)32)27-11-6-4-5-10(15(11)30)19(33)29(2)3/h4-8,18,27-28,30H,1-3H3/t18-/m0/s1

>  <InChI Key>
IACZVCYFISPAOZ-SFHVURJKSA-N

