
 CHEMBL3916690

 72 74  0  0  0  0  0  0  0  0999 V2000
    1.6609    4.2170    2.0954 C   0  0  0  0  0
    2.4015    3.1860    2.9304 C   0  0  0  0  0
    3.5460    2.4836    2.1828 C   0  0  0  0  0
    4.6577    3.3226    1.6762 N   0  0  0  0  0
    5.2009    4.2333    2.6856 C   0  0  0  0  0
    5.7446    3.5942    3.9611 C   0  0  0  0  0
    5.6270    2.4504    0.9591 C   0  0  0  0  0
    6.8804    3.0250    0.2050 C   0  0  0  0  0
    7.8846    3.6108    1.1953 C   0  0  0  0  0
    9.2013    3.2177    0.7425 N   0  0  0  0  0
    9.1376    2.1847   -0.1899 C   0  0  0  0  0
   10.0750    1.6143   -0.7244 O   0  0  0  0  0
    7.6780    1.8330   -0.4073 C   0  0  0  0  0
    7.3879    1.4571   -1.8549 C   0  0  0  0  0
   10.2873    3.3887    1.6502 C   0  0  0  0  0
   10.8110    4.6905    1.8290 C   0  0  0  0  0
   11.7722    4.9237    2.8263 C   0  0  0  0  0
   12.2397    3.8841    3.6199 C   0  0  0  0  0
   11.7468    2.5977    3.4328 C   0  0  0  0  0
   10.7642    2.3272    2.4606 C   0  0  0  0  0
   10.2182    0.9235    2.4194 C   0  0  0  0  0
   10.3790    5.8593    0.9871 C   0  0  0  0  0
    6.4341    4.0017   -0.9078 C   0  0  0  0  0
    5.2786    3.9750   -1.3312 O   0  0  0  0  0
    7.4323    4.7951   -1.4599 N   0  0  0  0  0
    7.2968    5.6683   -2.5703 C   0  0  0  0  0
    8.3233    6.5936   -2.7996 C   0  0  0  0  0
    8.2559    7.5139   -3.8630 C   0  0  0  0  0
    7.1522    7.4723   -4.7283 C   0  0  0  0  0
    6.1271    6.5368   -4.5380 C   0  0  0  0  0
    6.2110    5.6462   -3.4513 C   0  0  0  0  0
    4.9509    6.4614   -5.4833 C   0  0  0  0  0
    4.8969    5.2775   -6.1522 F   0  0  0  0  0
    3.7554    6.5959   -4.8493 F   0  0  0  0  0
    4.9715    7.4285   -6.4442 F   0  0  0  0  0
    9.3314    8.5530   -4.0760 C   0  0  0  0  0
    9.8741    8.4941   -5.3224 F   0  0  0  0  0
    8.8566    9.8210   -3.9333 F   0  0  0  0  0
   10.3726    8.4450   -3.2055 F   0  0  0  0  0
    0.8134    4.6141    2.6640 H   0  0  0  0  0
    1.2715    3.7702    1.1761 H   0  0  0  0  0
    2.3065    5.0576    1.8268 H   0  0  0  0  0
    1.6837    2.4176    3.2449 H   0  0  0  0  0
    2.7610    3.6517    3.8542 H   0  0  0  0  0
    3.0947    1.9576    1.3310 H   0  0  0  0  0
    3.9463    1.7063    2.8474 H   0  0  0  0  0
    4.4339    4.9636    2.9713 H   0  0  0  0  0
    5.9647    4.8676    2.2324 H   0  0  0  0  0
    4.9424    3.4070    4.6815 H   0  0  0  0  0
    6.4658    4.2689    4.4354 H   0  0  0  0  0
    6.2536    2.6449    3.7756 H   0  0  0  0  0
    5.0502    1.8947    0.2047 H   0  0  0  0  0
    5.9830    1.6892    1.6680 H   0  0  0  0  0
    7.7603    3.1883    2.1954 H   0  0  0  0  0
    7.8370    4.7004    1.2546 H   0  0  0  0  0
    7.5117    0.9340    0.2032 H   0  0  0  0  0
    7.7308    2.2245   -2.5563 H   0  0  0  0  0
    6.3195    1.2840   -2.0144 H   0  0  0  0  0
    7.9176    0.5351   -2.1209 H   0  0  0  0  0
   12.1697    5.9239    2.9838 H   0  0  0  0  0
   12.9864    4.0754    4.3864 H   0  0  0  0  0
   12.1216    1.8006    4.0734 H   0  0  0  0  0
    9.1582    0.9201    2.6937 H   0  0  0  0  0
   10.7374    0.2715    3.1328 H   0  0  0  0  0
   10.3556    0.4644    1.4396 H   0  0  0  0  0
   10.2398    5.5571   -0.0551 H   0  0  0  0  0
   11.1418    6.6455    0.9820 H   0  0  0  0  0
    9.4512    6.2888    1.3757 H   0  0  0  0  0
    8.3346    4.8068   -1.0007 H   0  0  0  0  0
    9.1823    6.6287   -2.1330 H   0  0  0  0  0
    7.0954    8.1788   -5.5601 H   0  0  0  0  0
    5.4084    4.9221   -3.3367 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  2 43  1  0  0  0
  2 44  1  0  0  0
  3  4  1  0  0  0
  3 45  1  0  0  0
  3 46  1  0  0  0
  4  7  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 47  1  0  0  0
  5 48  1  0  0  0
  6 49  1  0  0  0
  6 50  1  0  0  0
  6 51  1  0  0  0
  7  8  1  0  0  0
  7 52  1  0  0  0
  7 53  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  8 23  1  0  0  0
  9 10  1  0  0  0
  9 54  1  0  0  0
  9 55  1  0  0  0
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 13 14  1  0  0  0
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 15 16  2  0  0  0
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 16 17  1  0  0  0
 16 22  1  0  0  0
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 20 21  1  0  0  0
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 25 26  1  0  0  0
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 26 31  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 70  1  0  0  0
 28 29  2  0  0  0
 28 36  1  0  0  0
 29 30  1  0  0  0
 29 71  1  0  0  0
 30 31  2  0  0  0
 30 32  1  0  0  0
 31 72  1  0  0  0
 32 35  1  0  0  0
 32 34  1  0  0  0
 32 33  1  0  0  0
 36 39  1  0  0  0
 36 38  1  0  0  0
 36 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3916690

>  <PubChem CID>
89799860

>  <Formula>
C28H33F6N3O2

>  <Molecular Weight>
557.581000

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

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCN(CC)CC1(CN(C(=O)C1C)C2=C(C=CC=C2C)C)C(=O)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F

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

>  <InChI Std. ID>
InChI=1S/C28H33F6N3O2/c1-6-11-36(7-2)15-26(16-37(24(38)19(26)5)23-17(3)9-8-10-18(23)4)25(39)35-22-13-20(27(29,30)31)12-21(14-22)28(32,33)34/h8-10,12-14,19H,6-7,11,15-16H2,1-5H3,(H,35,39)/t19-,26-/m1/s1

>  <InChI Key>
GJMMOXCPOJNXMP-NIYFSFCBSA-N

