
 CHEMBL3953770

 58 60  0  0  0  0  0  0  0  0999 V2000
    1.4331    0.3714   -1.1987 C   0  0  0  0  0
    1.9521    0.7903    0.1746 C   0  0  0  0  0
    3.1938    1.7295    0.1592 C   0  0  0  0  0
    2.8701    3.0392   -0.5691 C   0  0  0  0  0
    3.5709    4.0703    0.1767 N   0  0  0  0  0
    3.9316    3.6313    1.4543 C   0  0  0  0  0
    4.4718    4.2879    2.3310 O   0  0  0  0  0
    3.4847    2.1951    1.6064 C   0  0  0  0  0
    4.4504    1.3578    2.4294 C   0  0  0  0  0
    3.2088    5.4285   -0.0342 C   0  0  0  0  0
    2.1464    6.0279    0.6859 C   0  0  0  0  0
    1.8519    7.3831    0.4654 C   0  0  0  0  0
    2.5716    8.1282   -0.4629 C   0  0  0  0  0
    3.6010    7.5312   -1.1850 C   0  0  0  0  0
    3.9354    6.1825   -0.9811 C   0  0  0  0  0
    5.0782    5.5945   -1.7593 C   0  0  0  0  0
    1.3187    5.2905    1.7054 C   0  0  0  0  0
    4.4025    0.9942   -0.4631 C   0  0  0  0  0
    4.3732   -0.2269   -0.6041 O   0  0  0  0  0
    5.5080    1.7797   -0.7478 N   0  0  0  0  0
    6.7029    1.3516   -1.3719 C   0  0  0  0  0
    6.8574    0.1064   -1.9880 C   0  0  0  0  0
    8.0661   -0.2694   -2.6102 C   0  0  0  0  0
    9.1499    0.6327   -2.6039 C   0  0  0  0  0
    8.9891    1.8857   -1.9958 C   0  0  0  0  0
    7.7785    2.2419   -1.3916 C   0  0  0  0  0
   10.4633    0.2869   -3.2530 C   0  0  0  0  0
    8.1636   -1.6255   -3.2778 C   0  0  0  0  0
    8.4572   -1.5320   -4.6059 F   0  0  0  0  0
    9.1350   -2.4124   -2.7356 F   0  0  0  0  0
    7.0176   -2.3602   -3.2109 F   0  0  0  0  0
    0.5253   -0.2300   -1.0795 H   0  0  0  0  0
    2.1575   -0.2394   -1.7432 H   0  0  0  0  0
    1.1794    1.2364   -1.8173 H   0  0  0  0  0
    2.1759   -0.1139    0.7553 H   0  0  0  0  0
    1.1252    1.2888    0.6978 H   0  0  0  0  0
    1.7965    3.2594   -0.5501 H   0  0  0  0  0
    3.2068    3.0484   -1.6108 H   0  0  0  0  0
    2.5406    2.2551    2.1668 H   0  0  0  0  0
    5.4749    1.4127    2.0466 H   0  0  0  0  0
    4.1387    0.3095    2.4557 H   0  0  0  0  0
    4.4823    1.7230    3.4623 H   0  0  0  0  0
    1.0541    7.8700    1.0234 H   0  0  0  0  0
    2.3338    9.1779   -0.6175 H   0  0  0  0  0
    4.1564    8.1351   -1.8994 H   0  0  0  0  0
    5.8124    5.1475   -1.0817 H   0  0  0  0  0
    5.6026    6.3604   -2.3411 H   0  0  0  0  0
    4.7130    4.8371   -2.4587 H   0  0  0  0  0
    1.8809    5.1571    2.6336 H   0  0  0  0  0
    0.9970    4.3168    1.3258 H   0  0  0  0  0
    0.4034    5.8419    1.9480 H   0  0  0  0  0
    5.5049    2.7403   -0.4229 H   0  0  0  0  0
    6.0342   -0.6034   -2.0180 H   0  0  0  0  0
    9.8116    2.5992   -1.9845 H   0  0  0  0  0
    7.7023    3.2209   -0.9245 H   0  0  0  0  0
   11.2160    1.0618   -3.0725 H   0  0  0  0  0
   10.3370    0.1905   -4.3357 H   0  0  0  0  0
   10.8602   -0.6483   -2.8460 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
 12 43  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 14 15  2  0  0  0
 14 45  1  0  0  0
 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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 20 21  1  0  0  0
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 21 22  2  0  0  0
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 22 23  1  0  0  0
 22 53  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
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 27 56  1  0  0  0
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 28 31  1  0  0  0
 28 30  1  0  0  0
 28 29  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3953770

>  <PubChem CID>
89799848

>  <Formula>
C24H27F3N2O2

>  <Molecular Weight>
432.487000

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

>  <XlogP>
5.1

>  <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(=C(C=C3)C)C(F)(F)F

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

>  <InChI Std. ID>
InChI=1S/C24H27F3N2O2/c1-6-23(22(31)28-18-11-10-14(2)19(12-18)24(25,26)27)13-29(21(30)17(23)5)20-15(3)8-7-9-16(20)4/h7-12,17H,6,13H2,1-5H3,(H,28,31)/t17-,23-/m1/s1

>  <InChI Key>
JOCHSJFMPJHZKT-UZUQRXQVSA-N

