
 CHEMBL3946330

 68 70  0  0  0  0  0  0  0  0999 V2000
    3.9244    0.7032   -2.8485 C   0  0  0  0  0
    3.0970    0.8605   -1.5764 C   0  0  0  0  0
    3.7334    0.2511   -0.3027 C   0  0  0  0  0
    2.7354    0.3710    0.8670 C   0  0  0  0  0
    4.0225   -1.2517   -0.4973 C   0  0  0  0  0
    5.0115    0.9068    0.0187 N   0  0  0  0  0
    5.1664    2.1943    0.4943 C   0  0  0  0  0
    4.2374    2.9635    0.7156 O   0  0  0  0  0
    6.6226    2.6125    0.7236 C   0  0  0  0  0
    7.3069    1.6406    1.6984 C   0  0  0  0  0
    8.8209    1.7722    1.8397 C   0  0  0  0  0
    9.5631    1.4109    0.5510 C   0  0  0  0  0
    9.8084    2.5139   -0.3827 N   0  0  0  0  0
    8.6909    3.4573   -0.5375 C   0  0  0  0  0
    7.3039    2.8133   -0.6373 C   0  0  0  0  0
   11.0667    3.2102   -0.0392 C   0  0  0  0  0
   11.5362    4.1983   -1.0846 C   0  0  0  0  0
   11.3224    5.5754   -0.8959 C   0  0  0  0  0
   11.7195    6.5051   -1.8568 C   0  0  0  0  0
   12.3504    6.0502   -3.0194 C   0  0  0  0  0
   12.5827    4.6860   -3.2140 C   0  0  0  0  0
   12.1701    3.7627   -2.2552 C   0  0  0  0  0
   11.5134    7.8902   -1.7262 N   0  0  0  0  0
   11.0553    8.5756   -0.6150 C   0  0  0  0  0
   10.7447    8.1051    0.4721 O   0  0  0  0  0
   10.9952   10.0596   -0.8195 C   0  0  0  0  0
   11.1131   10.5027   -2.1036 N   0  0  0  0  0
   11.0525   11.8520   -2.3065 C   0  0  0  0  0
   10.9266   12.7537   -1.2443 C   0  0  0  0  0
   10.8305   12.2694    0.0580 C   0  0  0  0  0
   10.8519   10.8981    0.2778 C   0  0  0  0  0
   11.1125   12.4064   -3.7255 C   0  0  0  0  0
   10.0345   13.1860   -4.0260 F   0  0  0  0  0
   12.2050   13.1988   -3.9285 F   0  0  0  0  0
   11.1610   11.4489   -4.6936 F   0  0  0  0  0
    3.4296    1.2171   -3.6794 H   0  0  0  0  0
    4.0278   -0.3477   -3.1335 H   0  0  0  0  0
    4.9233    1.1339   -2.7356 H   0  0  0  0  0
    2.1164    0.3989   -1.7510 H   0  0  0  0  0
    2.9110    1.9303   -1.4227 H   0  0  0  0  0
    2.3742    1.3956    0.9983 H   0  0  0  0  0
    3.1947    0.0587    1.8120 H   0  0  0  0  0
    1.8534   -0.2575    0.6975 H   0  0  0  0  0
    4.7934   -1.4251   -1.2562 H   0  0  0  0  0
    3.1210   -1.7977   -0.7962 H   0  0  0  0  0
    4.3952   -1.6998    0.4321 H   0  0  0  0  0
    5.8434    0.4578   -0.3399 H   0  0  0  0  0
    6.5812    3.5914    1.2224 H   0  0  0  0  0
    7.0871    0.5990    1.4356 H   0  0  0  0  0
    6.8551    1.7819    2.6898 H   0  0  0  0  0
    9.0952    2.7681    2.2052 H   0  0  0  0  0
    9.1403    1.0690    2.6201 H   0  0  0  0  0
   10.5132    0.9275    0.8138 H   0  0  0  0  0
    9.0093    0.6276    0.0170 H   0  0  0  0  0
    8.6852    4.2034    0.2683 H   0  0  0  0  0
    8.8455    4.0098   -1.4722 H   0  0  0  0  0
    6.6697    3.4865   -1.2313 H   0  0  0  0  0
    7.3489    1.8810   -1.2126 H   0  0  0  0  0
   11.8757    2.4746    0.0738 H   0  0  0  0  0
   10.9834    3.7091    0.9357 H   0  0  0  0  0
   10.8131    5.8918    0.0089 H   0  0  0  0  0
   12.6785    6.7498   -3.7832 H   0  0  0  0  0
   13.0816    4.3437   -4.1170 H   0  0  0  0  0
   12.3381    2.7006   -2.4208 H   0  0  0  0  0
   11.7544    8.4794   -2.5188 H   0  0  0  0  0
   10.8970   13.8251   -1.4288 H   0  0  0  0  0
   10.7344   12.9555    0.8962 H   0  0  0  0  0
   10.7723   10.4920    1.2817 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  6  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5 44  1  0  0  0
  5 45  1  0  0  0
  5 46  1  0  0  0
  6  7  1  0  0  0
  6 47  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 15  1  0  0  0
  9 10  1  0  0  0
  9 48  1  0  0  0
 10 11  1  0  0  0
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 10 50  1  0  0  0
 11 12  1  0  0  0
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 12 13  1  0  0  0
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 12 54  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
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 16 17  1  0  0  0
 16 59  1  0  0  0
 16 60  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 61  1  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 20 62  1  0  0  0
 21 22  2  0  0  0
 21 63  1  0  0  0
 22 64  1  0  0  0
 23 24  1  0  0  0
 23 65  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 28 32  1  0  0  0
 29 30  1  0  0  0
 29 66  1  0  0  0
 30 31  2  0  0  0
 30 67  1  0  0  0
 31 68  1  0  0  0
 32 35  1  0  0  0
 32 34  1  0  0  0
 32 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3946330

>  <PubChem CID>
129626092

>  <Formula>
C26H33F3N4O2

>  <Molecular Weight>
490.571000

>  <IUPAC Name>
N-(2-methylbutan-2-yl)-1-[[3-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]methyl]azepane-4-carboxamide

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCC(C)(C)NC(=O)C1CCCN(CC1)CC2=CC(=CC=C2)NC(=O)C3=NC(=CC=C3)C(F)(F)F

>  <Isomeric SMILES>
CCC(C)(C)NC(=O)C1CCCN(CC1)CC2=CC(=CC=C2)NC(=O)C3=NC(=CC=C3)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C26H33F3N4O2/c1-4-25(2,3)32-23(34)19-9-7-14-33(15-13-19)17-18-8-5-10-20(16-18)30-24(35)21-11-6-12-22(31-21)26(27,28)29/h5-6,8,10-12,16,19H,4,7,9,13-15,17H2,1-3H3,(H,30,35)(H,32,34)

>  <InChI Key>
BCGFPZAQHSIDQW-UHFFFAOYSA-N

