
 CHEMBL3982735

 77 80  0  0  0  0  0  0  0  0999 V2000
    5.8746    3.2094   -0.8496 C   0  0  0  0  0
    5.8144    2.7211    0.5947 C   0  0  0  0  0
    6.1619    3.8730    1.5264 C   0  0  0  0  0
    6.9774    4.7453    1.2651 O   0  0  0  0  0
    5.4522    3.6862    2.6993 N   0  0  0  0  0
    4.6982    2.4594    2.6776 C   0  0  0  0  0
    4.4684    2.1529    1.1736 C   0  0  0  0  0
    3.1980    2.8517    0.5906 C   0  0  0  0  0
    1.8060    2.3847    0.8129 N   0  0  0  0  0
    1.4716    1.1684    0.0760 C   0  0  0  0  0
    1.4307    2.2876    2.2364 C   0  0  0  0  0
    1.0930    3.7185    2.7545 C   0  0  0  0  0
   -0.3784    3.4656    2.3598 C   0  0  0  0  0
   -0.0723    1.9641    2.4598 C   0  0  0  0  0
    4.4115    0.6283    0.9879 C   0  0  0  0  0
    4.2966   -0.1210    1.9559 O   0  0  0  0  0
    4.4918    0.1994   -0.3273 N   0  0  0  0  0
    4.5358   -1.1348   -0.7909 C   0  0  0  0  0
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    5.5508    4.5351    3.8308 C   0  0  0  0  0
    5.2026    5.9026    3.7052 C   0  0  0  0  0
    5.3480    6.7615    4.8084 C   0  0  0  0  0
    5.7903    6.2788    6.0334 C   0  0  0  0  0
    6.0990    4.9309    6.1712 C   0  0  0  0  0
    5.9974    4.0461    5.0809 C   0  0  0  0  0
    6.4223    2.6227    5.3152 C   0  0  0  0  0
    4.6417    6.4919    2.4380 C   0  0  0  0  0
    5.6758    2.4184   -1.5735 H   0  0  0  0  0
    6.8779    3.5899   -1.0771 H   0  0  0  0  0
    5.1813    4.0366   -1.0318 H   0  0  0  0  0
    6.6087    1.9726    0.7308 H   0  0  0  0  0
    5.3091    1.6807    3.1438 H   0  0  0  0  0
    3.7939    2.5935    3.2674 H   0  0  0  0  0
    3.3079    2.8956   -0.5003 H   0  0  0  0  0
    3.2327    3.9057    0.8893 H   0  0  0  0  0
    1.9002    1.1834   -0.9319 H   0  0  0  0  0
    0.3910    1.0999   -0.0842 H   0  0  0  0  0
    1.7941    0.2574    0.5874 H   0  0  0  0  0
    2.0707    1.6545    2.8531 H   0  0  0  0  0
    1.5554    4.5794    2.2632 H   0  0  0  0  0
    1.2353    3.8309    3.8364 H   0  0  0  0  0
   -1.1332    3.8404    3.0564 H   0  0  0  0  0
   -0.6376    3.7929    1.3469 H   0  0  0  0  0
   -0.2607    1.5654    3.4672 H   0  0  0  0  0
   -0.6007    1.3128    1.7628 H   0  0  0  0  0
    4.6154    0.9001   -1.0407 H   0  0  0  0  0
    5.1990   -0.4747   -2.7257 H   0  0  0  0  0
    4.9997   -4.7256   -2.1938 H   0  0  0  0  0
    3.8172   -2.1180    1.0035 H   0  0  0  0  0
    5.2283   -1.2857   -4.9091 H   0  0  0  0  0
    8.1854   -1.8703   -4.2162 H   0  0  0  0  0
    7.2309   -0.5969   -3.4889 H   0  0  0  0  0
    7.6271   -0.4992   -5.2049 H   0  0  0  0  0
    7.1778   -3.4023   -5.9652 H   0  0  0  0  0
    6.5337   -2.0315   -6.8956 H   0  0  0  0  0
    5.4608   -3.3340   -6.3292 H   0  0  0  0  0
    5.1017    7.8172    4.7176 H   0  0  0  0  0
    5.8951    6.9525    6.8795 H   0  0  0  0  0
    6.4495    4.5732    7.1376 H   0  0  0  0  0
    7.0358    2.2546    4.4874 H   0  0  0  0  0
    5.5445    1.9836    5.4511 H   0  0  0  0  0
    7.0415    2.5348    6.2152 H   0  0  0  0  0
    5.4359    6.7004    1.7175 H   0  0  0  0  0
    4.1205    7.4352    2.6389 H   0  0  0  0  0
    3.8997    5.8235    1.9934 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  7  1  0  0  0
  2  3  1  0  0  0
  2 43  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  6 45  1  0  0  0
  7 15  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 46  1  0  0  0
  8 47  1  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
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 19 20  1  0  0  0
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 20 21  2  0  0  0
 20 28  1  0  0  0
 21 22  1  0  0  0
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 22 23  2  0  0  0
 22 24  1  0  0  0
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 24 27  1  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
 28 29  1  0  0  0
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 32 33  2  0  0  0
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 34 35  2  0  0  0
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 35 36  1  0  0  0
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 37 38  1  0  0  0
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 39 77  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3982735

>  <PubChem CID>
51034895

>  <Formula>
C30H38F3N3O3

>  <Molecular Weight>
545.647000

>  <IUPAC Name>
(3R,4S)-3-[[cyclobutyl(methyl)amino]methyl]-1-(2,6-dimethylphenyl)-4-methyl-5-oxo-N-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1C(=O)N(CC1(CN(C)C2CCC2)C(=O)NC3=CC(=CC(=C3)C(F)(F)F)OC(C)C)C4=C(C=CC=C4C)C

>  <Isomeric SMILES>
C[C@@H]1C(=O)N(C[C@@]1(CN(C)C2CCC2)C(=O)NC3=CC(=CC(=C3)C(F)(F)F)OC(C)C)C4=C(C=CC=C4C)C

>  <InChI Std. ID>
InChI=1S/C30H38F3N3O3/c1-18(2)39-25-14-22(30(31,32)33)13-23(15-25)34-28(38)29(16-35(6)24-11-8-12-24)17-36(27(37)21(29)5)26-19(3)9-7-10-20(26)4/h7,9-10,13-15,18,21,24H,8,11-12,16-17H2,1-6H3,(H,34,38)/t21-,29-/m1/s1

>  <InChI Key>
JYZOTLSAJFCLEK-ONOMSOESSA-N

