
 CHEMBL253733

 73 76  0  0  0  0  0  0  0  0999 V2000
    3.4950   -1.4378    1.5065 C   0  0  0  0  0
    3.8880   -0.0243    2.0104 C   0  0  0  0  0
    3.2464    0.1406    3.3957 C   0  0  0  0  0
    5.4202    0.0049    2.0801 C   0  0  0  0  0
    3.3307    1.0200    1.0103 C   0  0  0  0  0
    2.6383    0.6432    0.0561 O   0  0  0  0  0
    3.5565    2.3673    1.1781 N   0  0  0  0  0
    4.2266    3.1315    2.2021 C   0  0  0  0  0
    3.0974    3.9710    2.9179 C   0  0  0  0  0
    1.6214    3.6449    2.4222 C   0  0  0  0  0
    1.4557    3.4723    0.8550 C   0  0  0  0  0
    2.8723    3.3119    0.3092 C   0  0  0  0  0
    3.9022    3.8143   -0.6544 C   0  0  0  0  0
    5.0833    4.2115   -0.0950 C   0  0  0  0  0
    5.3355    3.9669    1.4352 C   0  0  0  0  0
    6.0855    5.0676   -0.8321 C   0  0  0  0  0
    7.1166    4.3912   -1.6321 N   0  0  0  0  0
    7.9170    3.4444   -0.8496 C   0  0  0  0  0
    9.0482    2.8171   -1.6688 C   0  0  0  0  0
    9.9482    3.8683   -2.3160 C   0  0  0  0  0
    9.0947    4.8507   -3.1157 C   0  0  0  0  0
    7.9554    5.4227   -2.2751 C   0  0  0  0  0
   10.7717    4.5432   -1.3085 N   0  0  0  0  0
   12.0129    5.0661   -1.6152 C   0  0  0  0  0
   12.5066    4.9875   -2.7302 O   0  0  0  0  0
   12.5940    5.6252   -0.4942 N   0  0  0  0  0
   13.8783    6.1965   -0.3776 C   0  0  0  0  0
   14.2675    6.6374    0.8905 C   0  0  0  0  0
   15.5299    7.1913    1.0803 C   0  0  0  0  0
   16.4262    7.3173    0.0287 C   0  0  0  0  0
   16.0571    6.8849   -1.2510 C   0  0  0  0  0
   14.7751    6.3302   -1.4427 C   0  0  0  0  0
   17.0081    6.9962   -2.4161 C   0  0  0  0  0
   17.2989    5.7887   -2.9718 F   0  0  0  0  0
   16.5154    7.7694   -3.4218 F   0  0  0  0  0
   18.2090    7.5475   -2.0796 F   0  0  0  0  0
   15.8875    7.6059    2.3027 F   0  0  0  0  0
    3.9278   -1.6422    0.5206 H   0  0  0  0  0
    2.4069   -1.5435    1.4166 H   0  0  0  0  0
    3.8446   -2.2177    2.1924 H   0  0  0  0  0
    2.1565    0.0309    3.3354 H   0  0  0  0  0
    3.4367    1.1156    3.8485 H   0  0  0  0  0
    3.6187   -0.6165    4.0958 H   0  0  0  0  0
    5.8577   -0.0138    1.0750 H   0  0  0  0  0
    5.8046   -0.8647    2.6288 H   0  0  0  0  0
    5.8164    0.8844    2.5870 H   0  0  0  0  0
    4.7145    2.5169    2.9544 H   0  0  0  0  0
    3.1477    3.7923    3.9984 H   0  0  0  0  0
    3.2873    5.0438    2.7846 H   0  0  0  0  0
    0.9367    4.4208    2.7811 H   0  0  0  0  0
    1.3083    2.7074    2.9002 H   0  0  0  0  0
    0.9485    4.3437    0.4211 H   0  0  0  0  0
    0.8299    2.5997    0.6419 H   0  0  0  0  0
    2.9919    4.3368    0.7201 H   0  0  0  0  0
    3.6478    3.9889   -1.6920 H   0  0  0  0  0
    5.5022    4.9225    1.9463 H   0  0  0  0  0
    6.2701    3.3956    1.5106 H   0  0  0  0  0
    5.5113    5.7205   -1.5051 H   0  0  0  0  0
    6.5522    5.7455   -0.1048 H   0  0  0  0  0
    7.2827    2.6215   -0.5007 H   0  0  0  0  0
    8.3351    3.9319    0.0419 H   0  0  0  0  0
    9.6393    2.1551   -1.0261 H   0  0  0  0  0
    8.6109    2.1894   -2.4554 H   0  0  0  0  0
   10.6339    3.3615   -3.0071 H   0  0  0  0  0
    9.7100    5.6724   -3.5030 H   0  0  0  0  0
    8.6710    4.3344   -3.9858 H   0  0  0  0  0
    8.3763    6.0988   -1.5180 H   0  0  0  0  0
    7.3293    6.0371   -2.9349 H   0  0  0  0  0
   10.2853    4.9701   -0.5368 H   0  0  0  0  0
   12.0712    5.5224    0.3615 H   0  0  0  0  0
   13.6087    6.5577    1.7493 H   0  0  0  0  0
   17.4064    7.7493    0.2164 H   0  0  0  0  0
   14.5090    5.9998   -2.4450 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4 44  1  0  0  0
  4 45  1  0  0  0
  4 46  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  8 47  1  0  0  0
  9 10  1  0  0  0
  9 48  1  0  0  0
  9 49  1  0  0  0
 10 11  1  0  0  0
 10 50  1  0  0  0
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 11 12  1  0  0  0
 11 52  1  0  0  0
 11 53  1  0  0  0
 12 13  1  0  0  0
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 13 14  2  0  0  0
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 14 16  1  0  0  0
 15 56  1  0  0  0
 15 57  1  0  0  0
 16 17  1  0  0  0
 16 58  1  0  0  0
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 17 22  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 60  1  0  0  0
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 19 20  1  0  0  0
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 20 21  1  0  0  0
 20 23  1  0  0  0
 20 64  1  0  0  0
 21 22  1  0  0  0
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 22 67  1  0  0  0
 22 68  1  0  0  0
 23 24  1  0  0  0
 23 69  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26 70  1  0  0  0
 27 32  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 28 71  1  0  0  0
 29 30  2  0  0  0
 29 37  1  0  0  0
 30 31  1  0  0  0
 30 72  1  0  0  0
 31 32  2  0  0  0
 31 33  1  0  0  0
 32 73  1  0  0  0
 33 36  1  0  0  0
 33 35  1  0  0  0
 33 34  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL253733

>  <PubChem CID>
44446451

>  <Formula>
C27H36F4N4O2

>  <Molecular Weight>
524.605000

>  <IUPAC Name>
1-[1-[[9-(2,2-dimethylpropanoyl)-9-azabicyclo[3.3.1]non-3-en-3-yl]methyl]piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)(C)C(=O)N1C2CCCC1C=C(C2)CN3CCC(CC3)NC(=O)NC4=CC(=CC(=C4)C(F)(F)F)F

>  <Isomeric SMILES>
CC(C)(C)C(=O)N1C2CCCC1C=C(C2)CN3CCC(CC3)NC(=O)NC4=CC(=CC(=C4)C(F)(F)F)F

>  <InChI Std. ID>
InChI=1S/C27H36F4N4O2/c1-26(2,3)24(36)35-22-5-4-6-23(35)12-17(11-22)16-34-9-7-20(8-10-34)32-25(37)33-21-14-18(27(29,30)31)13-19(28)15-21/h11,13-15,20,22-23H,4-10,12,16H2,1-3H3,(H2,32,33,37)

>  <InChI Key>
BWCFXDSZIVLIME-UHFFFAOYSA-N

