
 CHEMBL442171

 49 50  0  0  0  0  0  0  0  0999 V2000
    1.2746   -0.7833    0.9411 C   0  0  0  0  0
    2.3903   -0.2556    0.0334 C   0  0  0  0  0
    3.3645   -1.3877   -0.3589 C   0  0  0  0  0
    2.7820   -2.4932   -1.2492 C   0  0  0  0  0
    3.8606   -3.5217   -1.5890 C   0  0  0  0  0
    3.3618   -4.5718   -2.5648 C   0  0  0  0  0
    3.5673   -4.4445   -3.7681 O   0  0  0  0  0
    2.6903   -5.6122   -1.9441 N   0  0  0  0  0
    2.1796   -6.7781   -2.5525 C   0  0  0  0  0
    2.3149   -7.0757   -3.9093 C   0  0  0  0  0
    1.7882   -8.2587   -4.4405 C   0  0  0  0  0
    1.1129   -9.1738   -3.6227 C   0  0  0  0  0
    0.9796   -8.8772   -2.2589 C   0  0  0  0  0
    1.5093   -7.6939   -1.7307 C   0  0  0  0  0
    0.5313  -10.4476   -4.1857 C   0  0  0  0  0
    1.0167  -11.5579   -3.5644 F   0  0  0  0  0
   -0.8218  -10.5052   -4.0472 F   0  0  0  0  0
    0.7795  -10.6247   -5.5123 F   0  0  0  0  0
    1.7547    0.4415   -1.0966 N   0  0  0  0  0
    2.7273    1.0867   -2.0005 C   0  0  0  0  0
    2.0347    1.8489   -3.1438 C   0  0  0  0  0
    1.2913    0.9561   -4.0767 C   0  0  0  0  0
    1.3644    0.7529   -5.4375 C   0  0  0  0  0
    0.4414   -0.1757   -5.8450 N   0  0  0  0  0
   -0.1711   -0.5611   -4.7485 C   0  0  0  0  0
    0.3114    0.0908   -3.6531 N   0  0  0  0  0
    0.6679    0.0411    1.3339 H   0  0  0  0  0
    1.6928   -1.3203    1.7993 H   0  0  0  0  0
    0.6018   -1.4650    0.4094 H   0  0  0  0  0
    2.9584    0.4795    0.6180 H   0  0  0  0  0
    3.7498   -1.8464    0.5621 H   0  0  0  0  0
    4.2414   -0.9529   -0.8539 H   0  0  0  0  0
    2.3816   -2.0666   -2.1756 H   0  0  0  0  0
    1.9482   -2.9927   -0.7434 H   0  0  0  0  0
    4.2237   -4.0149   -0.6795 H   0  0  0  0  0
    4.7292   -3.0323   -2.0466 H   0  0  0  0  0
    2.5560   -5.5348   -0.9454 H   0  0  0  0  0
    2.8311   -6.4061   -4.5926 H   0  0  0  0  0
    1.9128   -8.4577   -5.5050 H   0  0  0  0  0
    0.4603   -9.5714   -1.6002 H   0  0  0  0  0
    1.3872   -7.5013   -0.6680 H   0  0  0  0  0
    1.1443    1.1706   -0.7209 H   0  0  0  0  0
    3.3984    0.3407   -2.4419 H   0  0  0  0  0
    3.3389    1.7967   -1.4299 H   0  0  0  0  0
    2.7981    2.3998   -3.7074 H   0  0  0  0  0
    1.3474    2.5991   -2.7338 H   0  0  0  0  0
    2.0311    1.2270   -6.1481 H   0  0  0  0  0
   -0.9538   -1.3031   -4.6863 H   0  0  0  0  0
    0.0476   -0.0640   -2.6898 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2 19  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 11 12  2  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 40  1  0  0  0
 14 41  1  0  0  0
 15 18  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 20 44  1  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 21 46  1  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 48  1  0  0  0
 26 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL442171

>  <PubChem CID>
13974543

>  <Formula>
C18H23F3N4O

>  <Molecular Weight>
368.404000

>  <IUPAC Name>
5-[2-(1H-imidazol-5-yl)ethylamino]-N-[4-(trifluoromethyl)phenyl]hexanamide

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(CCCC(=O)NC1=CC=C(C=C1)C(F)(F)F)NCCC2=CN=CN2

>  <Isomeric SMILES>
CC(CCCC(=O)NC1=CC=C(C=C1)C(F)(F)F)NCCC2=CN=CN2

>  <InChI Std. ID>
InChI=1S/C18H23F3N4O/c1-13(23-10-9-16-11-22-12-24-16)3-2-4-17(26)25-15-7-5-14(6-8-15)18(19,20)21/h5-8,11-13,23H,2-4,9-10H2,1H3,(H,22,24)(H,25,26)

>  <InChI Key>
BCZAHYKUHLEQBO-UHFFFAOYSA-N

