
 SCHEMBL4536325

 47 49  0  0  0  0  0  0  0  0999 V2000
    9.4354    0.1274    1.3281 C   0  0  0  0  0
    8.5834   -0.0781    0.0890 C   0  0  0  0  0
    7.2234   -0.3140    0.4553 O   0  0  0  0  0
    6.3245    0.7201    0.4098 C   0  0  0  0  0
    4.9498    0.3633    0.3662 C   0  0  0  0  0
    4.0048    1.4072    0.3044 C   0  0  0  0  0
    4.4039    2.7483    0.3287 C   0  0  0  0  0
    5.7519    3.0775    0.4029 C   0  0  0  0  0
    6.7068    2.0670    0.4410 C   0  0  0  0  0
    2.3028    1.1214    0.1772 Cl  0  0  0  0  0
    4.5122   -1.0960    0.3610 C   0  0  0  0  0
    4.9433   -1.8294   -0.9131 C   0  0  0  0  0
    5.0639   -3.2753   -0.4675 C   0  0  0  0  0
    5.3945   -3.1781    1.0094 C   0  0  0  0  0
    5.8011   -4.0920    1.7116 O   0  0  0  0  0
    5.0723   -1.8911    1.4401 N   0  0  0  0  0
    4.8644   -1.5820    2.8481 C   0  0  0  0  0
    3.5510   -2.1251    3.3662 C   0  0  0  0  0
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    2.2829   -3.9663    4.3182 C   0  0  0  0  0
    1.0910   -3.2628    4.1442 C   0  0  0  0  0
    1.1340   -1.9605    3.6452 C   0  0  0  0  0
    2.3574   -1.3991    3.2548 C   0  0  0  0  0
   -0.0297   -3.9513    4.5026 O   0  0  0  0  0
   -1.2445   -3.5992    3.8599 C   0  0  0  0  0
   -2.0698   -4.6657    3.8921 F   0  0  0  0  0
   -1.8424   -2.5869    4.5185 F   0  0  0  0  0
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    3.8701   -3.8955   -0.6826 F   0  0  0  0  0
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    9.3481   -0.7342    1.9986 H   0  0  0  0  0
    9.1107    1.0032    1.8965 H   0  0  0  0  0
    8.9284   -0.9837   -0.4234 H   0  0  0  0  0
    8.6949    0.7371   -0.6352 H   0  0  0  0  0
    3.6633    3.5437    0.2903 H   0  0  0  0  0
    6.0580    4.1198    0.4296 H   0  0  0  0  0
    7.7492    2.3638    0.5101 H   0  0  0  0  0
    3.4270   -1.2022    0.4588 H   0  0  0  0  0
    5.9119   -1.4875   -1.2915 H   0  0  0  0  0
    4.2120   -1.6969   -1.7172 H   0  0  0  0  0
    5.8445   -3.8108   -1.0124 H   0  0  0  0  0
    4.9242   -0.5009    3.0034 H   0  0  0  0  0
    5.6880   -2.0284    3.4166 H   0  0  0  0  0
    4.4088   -4.0027    4.0217 H   0  0  0  0  0
    2.2669   -4.9734    4.7278 H   0  0  0  0  0
    0.2344   -1.3630    3.5334 H   0  0  0  0  0
    2.3672   -0.3917    2.8429 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 11  1  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
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 25 26  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL4536325

>  <PubChem CID>
69082542

>  <Formula>
C20H18ClF4NO3

>  <Molecular Weight>
431.812000

>  <IUPAC Name>
(3S,5S)-5-(2-chloro-6-ethoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCOC1=C(C(=CC=C1)Cl)C2CC(C(=O)N2CC3=CC=C(C=C3)OC(F)(F)F)F

>  <Isomeric SMILES>
CCOC1=C(C(=CC=C1)Cl)[C@@H]2C[C@@H](C(=O)N2CC3=CC=C(C=C3)OC(F)(F)F)F

>  <InChI Std. ID>
InChI=1S/C20H18ClF4NO3/c1-2-28-17-5-3-4-14(21)18(17)16-10-15(22)19(27)26(16)11-12-6-8-13(9-7-12)29-20(23,24)25/h3-9,15-16H,2,10-11H2,1H3/t15-,16-/m0/s1

>  <InChI Key>
AIMZGLHDJDQGPJ-HOTGVXAUSA-N

