
 CHEMBL402837

 58 61  0  0  0  0  0  0  0  0999 V2000
   11.2141    3.6268    3.6154 C   0  0  0  0  0
   10.5639    4.8753    3.0357 C   0  0  0  0  0
    9.0892    4.6738    2.7286 C   0  0  0  0  0
    8.2206    5.0641    3.7775 C   0  0  0  0  0
    6.8410    4.9369    3.6739 C   0  0  0  0  0
    6.2911    4.4038    2.5186 C   0  0  0  0  0
    7.1207    3.9974    1.4691 C   0  0  0  0  0
    8.5252    4.1153    1.5442 C   0  0  0  0  0
    9.3088    3.7290    0.3964 N   0  0  0  0  0
    8.9316    3.0672   -0.7876 C   0  0  0  0  0
    9.9841    3.2471   -1.6681 C   0  0  0  0  0
   11.0269    3.7757   -0.9014 C   0  0  0  0  0
   10.6374    4.0230    0.3454 N   0  0  0  0  0
   12.4305    4.0073   -1.3173 C   0  0  0  0  0
    7.7855    2.3797   -0.9489 O   0  0  0  0  0
    7.8143    1.2802   -1.8002 C   0  0  0  0  0
    8.7773    0.2836   -1.6004 C   0  0  0  0  0
    8.9006   -0.7662   -2.5141 C   0  0  0  0  0
    8.0455   -0.8321   -3.6078 C   0  0  0  0  0
    7.0536    0.1359   -3.7907 C   0  0  0  0  0
    6.9251    1.2009   -2.8868 C   0  0  0  0  0
    5.9224    2.1758   -3.0334 N   0  0  0  0  0
    5.3300    2.5676   -4.2107 C   0  0  0  0  0
    5.6636    2.2272   -5.3409 O   0  0  0  0  0
    4.3704    3.5503   -4.0544 N   0  0  0  0  0
    3.6161    3.8171   -2.9052 C   0  0  0  0  0
    3.0784    2.7791   -2.1379 C   0  0  0  0  0
    2.3513    3.0667   -0.9801 C   0  0  0  0  0
    2.1855    4.3948   -0.5606 C   0  0  0  0  0
    2.7141    5.4283   -1.3535 C   0  0  0  0  0
    3.3941    5.1418   -2.5399 C   0  0  0  0  0
    1.4881    4.7173    0.7374 C   0  0  0  0  0
    2.3596    5.1511    1.6896 F   0  0  0  0  0
    0.5555    5.7000    0.6048 F   0  0  0  0  0
    0.8369    3.6536    1.2854 F   0  0  0  0  0
   12.2507    3.8387    3.8983 H   0  0  0  0  0
   11.2183    2.8012    2.8992 H   0  0  0  0  0
   10.6860    3.2880    4.5146 H   0  0  0  0  0
   11.1225    5.2661    2.1829 H   0  0  0  0  0
   10.6665    5.6805    3.7777 H   0  0  0  0  0
    8.6307    5.4803    4.6968 H   0  0  0  0  0
    6.2013    5.2575    4.4928 H   0  0  0  0  0
    5.2113    4.3128    2.4287 H   0  0  0  0  0
    6.6199    3.6178    0.5854 H   0  0  0  0  0
   10.0231    2.9199   -2.6979 H   0  0  0  0  0
   12.4737    4.7428   -2.1266 H   0  0  0  0  0
   12.8756    3.0731   -1.6759 H   0  0  0  0  0
   13.0423    4.3738   -0.4875 H   0  0  0  0  0
    9.4595    0.3353   -0.7550 H   0  0  0  0  0
    9.6746   -1.5177   -2.3758 H   0  0  0  0  0
    8.1406   -1.6473   -4.3255 H   0  0  0  0  0
    6.3840    0.0375   -4.6399 H   0  0  0  0  0
    5.8542    2.8427   -2.2760 H   0  0  0  0  0
    4.2960    4.1735   -4.8477 H   0  0  0  0  0
    3.1826    1.7441   -2.4542 H   0  0  0  0  0
    1.9221    2.2477   -0.4069 H   0  0  0  0  0
    2.6062    6.4656   -1.0379 H   0  0  0  0  0
    3.8098    5.9575   -3.1270 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  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  5  6  2  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  7  8  2  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 13  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 14 46  1  0  0  0
 14 47  1  0  0  0
 14 48  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 18 19  2  0  0  0
 18 50  1  0  0  0
 19 20  1  0  0  0
 19 51  1  0  0  0
 20 21  2  0  0  0
 20 52  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 53  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 25 54  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 55  1  0  0  0
 28 29  2  0  0  0
 28 56  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  2  0  0  0
 30 57  1  0  0  0
 31 58  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>
CHEMBL402837

>  <PubChem CID>
24960132

>  <Formula>
C26H23F3N4O2

>  <Molecular Weight>
480.491000

>  <IUPAC Name>
1-[2-[2-(2-ethylphenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea

>  <XlogP>
6.400

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC1=CC=CC=C1N2C(=CC(=N2)C)OC3=CC=CC=C3NC(=O)NC4=CC=C(C=C4)C(F)(F)F

>  <Isomeric SMILES>
CCC1=CC=CC=C1N2C(=CC(=N2)C)OC3=CC=CC=C3NC(=O)NC4=CC=C(C=C4)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C26H23F3N4O2/c1-3-18-8-4-6-10-22(18)33-24(16-17(2)32-33)35-23-11-7-5-9-21(23)31-25(34)30-20-14-12-19(13-15-20)26(27,28)29/h4-16H,3H2,1-2H3,(H2,30,31,34)

>  <InChI Key>
APZHFXWYNFBGLT-UHFFFAOYSA-N

