
 CHEMBL606629

 47 48  0  0  0  0  0  0  0  0999 V2000
    2.1635   -2.6420    0.8042 C   0  0  0  0  0
    2.8180   -2.3049    2.1640 C   0  0  0  0  0
    2.2343   -3.2942    3.2007 C   0  0  0  0  0
    4.3291   -2.5909    2.0622 C   0  0  0  0  0
    2.4591   -0.8163    2.5460 C   0  0  0  0  0
    2.8319   -0.4104    3.9748 C   0  0  0  0  0
    4.1000    0.1032    4.2903 C   0  0  0  0  0
    4.4247    0.4506    5.6048 C   0  0  0  0  0
    3.4876    0.2802    6.6194 C   0  0  0  0  0
    2.2243   -0.2269    6.3300 C   0  0  0  0  0
    1.8960   -0.5642    5.0140 C   0  0  0  0  0
    3.8927    0.6934    8.2394 Cl  0  0  0  0  0
    2.9674    0.2359    1.5301 C   0  0  0  0  0
    4.0612    0.1293    0.9804 O   0  0  0  0  0
    2.0948    1.2897    1.3573 N   0  0  0  0  0
    2.3732    2.3283    0.5122 C   0  0  0  0  0
    3.4491    2.5717   -0.1866 N   0  0  0  0  0
    3.2832    3.7273   -0.9183 C   0  0  0  0  0
    2.0588    4.3605   -0.7770 C   0  0  0  0  0
    1.1048    3.4517    0.3452 S   0  0  0  0  0
    1.5351    5.6050   -1.4685 C   0  0  0  0  0
    2.6181    6.6531   -1.7317 C   0  0  0  0  0
    3.4400    6.3445   -2.7543 F   0  0  0  0  0
    2.0458    7.8525   -2.0160 F   0  0  0  0  0
    3.3983    6.8552   -0.6430 F   0  0  0  0  0
    0.9587    5.2740   -2.8458 C   0  0  0  0  0
    0.4736    6.3839   -3.4520 F   0  0  0  0  0
    1.8680    4.7212   -3.6779 F   0  0  0  0  0
   -0.0752    4.4013   -2.7594 F   0  0  0  0  0
    0.5097    6.1783   -0.5953 O   0  0  0  0  0
    2.5445   -2.0049   -0.0002 H   0  0  0  0  0
    1.0758   -2.5123    0.8483 H   0  0  0  0  0
    2.3594   -3.6815    0.5176 H   0  0  0  0  0
    1.1630   -3.1263    3.3550 H   0  0  0  0  0
    2.7402   -3.2116    4.1687 H   0  0  0  0  0
    2.3575   -4.3320    2.8685 H   0  0  0  0  0
    4.7923   -2.0916    1.2073 H   0  0  0  0  0
    4.5115   -3.6631    1.9208 H   0  0  0  0  0
    4.8645   -2.2920    2.9676 H   0  0  0  0  0
    1.3610   -0.7547    2.4923 H   0  0  0  0  0
    4.8570    0.2347    3.5172 H   0  0  0  0  0
    5.4122    0.8472    5.8264 H   0  0  0  0  0
    1.4945   -0.3690    7.1229 H   0  0  0  0  0
    0.9061   -0.9697    4.8132 H   0  0  0  0  0
    1.2094    1.3204    1.8379 H   0  0  0  0  0
    4.1023    4.0507   -1.5528 H   0  0  0  0  0
    0.2377    7.0318   -0.9884 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5 13  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  8  9  2  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
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 11 44  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 46  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 21 30  1  0  0  0
 21 26  1  0  0  0
 21 22  1  0  0  0
 22 25  1  0  0  0
 22 24  1  0  0  0
 22 23  1  0  0  0
 26 29  1  0  0  0
 26 28  1  0  0  0
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 30 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL606629

>  <PubChem CID>
46226312

>  <Formula>
C18H17ClF6N2O2S

>  <Molecular Weight>
474.846000

>  <IUPAC Name>
(2S)-2-(4-chlorophenyl)-N-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-3,3-dimethylbutanamide

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C)(C)C(C1=CC=C(C=C1)Cl)C(=O)NC2=NC=C(S2)C(C(F)(F)F)(C(F)(F)F)O

>  <Isomeric SMILES>
CC(C)(C)[C@@H](C1=CC=C(C=C1)Cl)C(=O)NC2=NC=C(S2)C(C(F)(F)F)(C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C18H17ClF6N2O2S/c1-15(2,3)12(9-4-6-10(19)7-5-9)13(28)27-14-26-8-11(30-14)16(29,17(20,21)22)18(23,24)25/h4-8,12,29H,1-3H3,(H,26,27,28)/t12-/m0/s1

>  <InChI Key>
GVUGZEAXWZZCPP-LBPRGKRZSA-N

