
 CHEMBL3927309

 55 57  0  0  0  0  0  0  0  0999 V2000
    1.2726    0.7773   -1.3928 C   0  0  0  0  0
    1.8641    1.1648   -0.0400 C   0  0  0  0  0
    3.2845    1.8032   -0.0830 C   0  0  0  0  0
    3.1928    3.2076   -0.7258 C   0  0  0  0  0
    3.3071    4.1557    0.3513 N   0  0  0  0  0
    3.8464    3.5961    1.4974 C   0  0  0  0  0
    4.2483    4.1796    2.4936 O   0  0  0  0  0
    3.7561    2.0869    1.3806 C   0  0  0  0  0
    5.0527    1.4441    1.8595 C   0  0  0  0  0
    3.3292    5.5412    0.0716 C   0  0  0  0  0
    4.5433    6.2518   -0.0468 C   0  0  0  0  0
    4.5013    7.6354   -0.2876 C   0  0  0  0  0
    3.2868    8.2978   -0.4467 C   0  0  0  0  0
    2.0927    7.5888   -0.3615 C   0  0  0  0  0
    2.0959    6.2119   -0.0909 C   0  0  0  0  0
    0.7745    5.5004    0.0174 C   0  0  0  0  0
    5.8913    5.5946    0.0775 C   0  0  0  0  0
    4.3238    0.9508   -0.8473 C   0  0  0  0  0
    5.2033    1.4828   -1.5231 O   0  0  0  0  0
    4.2352   -0.4176   -0.6496 N   0  0  0  0  0
    5.1237   -1.3919   -1.1557 C   0  0  0  0  0
    4.6455   -2.7009   -1.2693 C   0  0  0  0  0
    5.4682   -3.7059   -1.7768 C   0  0  0  0  0
    6.7843   -3.4319   -2.1384 C   0  0  0  0  0
    7.2922   -2.1333   -1.9972 C   0  0  0  0  0
    6.4467   -1.1168   -1.5143 C   0  0  0  0  0
    8.7308   -1.8195   -2.3270 C   0  0  0  0  0
    8.8568   -0.8239   -3.2450 F   0  0  0  0  0
    9.4345   -1.4182   -1.2328 F   0  0  0  0  0
    9.4119   -2.8843   -2.8354 F   0  0  0  0  0
    4.8475   -5.3003   -1.9608 Cl  0  0  0  0  0
    0.2830    0.3312   -1.2452 H   0  0  0  0  0
    1.8870    0.0397   -1.9154 H   0  0  0  0  0
    1.1478    1.6429   -2.0481 H   0  0  0  0  0
    1.8698    0.2748    0.6018 H   0  0  0  0  0
    1.1689    1.8652    0.4429 H   0  0  0  0  0
    2.2431    3.3750   -1.2405 H   0  0  0  0  0
    3.9869    3.4187   -1.4488 H   0  0  0  0  0
    2.9655    1.7916    2.0843 H   0  0  0  0  0
    5.9072    1.7381    1.2413 H   0  0  0  0  0
    4.9738    0.3530    1.8666 H   0  0  0  0  0
    5.2818    1.7547    2.8857 H   0  0  0  0  0
    5.4243    8.2073   -0.3595 H   0  0  0  0  0
    3.2721    9.3683   -0.6349 H   0  0  0  0  0
    1.1533    8.1226   -0.4875 H   0  0  0  0  0
    0.5482    4.9820   -0.9191 H   0  0  0  0  0
   -0.0391    6.2054    0.2204 H   0  0  0  0  0
    0.7783    4.7801    0.8416 H   0  0  0  0  0
    5.9138    4.6363   -0.4500 H   0  0  0  0  0
    6.1503    5.4436    1.1286 H   0  0  0  0  0
    6.6732    6.2148   -0.3757 H   0  0  0  0  0
    3.3783   -0.7817   -0.2584 H   0  0  0  0  0
    3.6221   -2.9440   -0.9973 H   0  0  0  0  0
    7.4176   -4.2295   -2.5236 H   0  0  0  0  0
    6.8611   -0.1162   -1.3958 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 10  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 17  1  0  0  0
 12 13  2  0  0  0
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 13 14  1  0  0  0
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 15 16  1  0  0  0
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 16 47  1  0  0  0
 16 48  1  0  0  0
 17 49  1  0  0  0
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 17 51  1  0  0  0
 18 20  1  0  0  0
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 20 21  1  0  0  0
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 22 23  1  0  0  0
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 27 28  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3927309

>  <PubChem CID>
51033798

>  <Formula>
C23H24ClF3N2O2

>  <Molecular Weight>
452.902000

>  <IUPAC Name>
(3S,4S)-N-[3-chloro-5-(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-ethyl-4-methyl-5-oxopyrrolidine-3-carboxamide

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC1(CN(C(=O)C1C)C2=C(C=CC=C2C)C)C(=O)NC3=CC(=CC(=C3)C(F)(F)F)Cl

>  <Isomeric SMILES>
CC[C@]1(CN(C(=O)[C@H]1C)C2=C(C=CC=C2C)C)C(=O)NC3=CC(=CC(=C3)C(F)(F)F)Cl

>  <InChI Std. ID>
InChI=1S/C23H24ClF3N2O2/c1-5-22(21(31)28-18-10-16(23(25,26)27)9-17(24)11-18)12-29(20(30)15(22)4)19-13(2)7-6-8-14(19)3/h6-11,15H,5,12H2,1-4H3,(H,28,31)/t15-,22-/m1/s1

>  <InChI Key>
ITTHHSANLHMJGT-IVZQSRNASA-N

