
 CHEMBL255307

 58 61  0  0  0  0  0  0  0  0999 V2000
    3.3012   -3.4277   -1.8984 C   0  0  0  0  0
    4.1151   -2.6068   -0.9060 C   0  0  0  0  0
    3.7273   -1.1406   -0.9091 C   0  0  0  0  0
    2.6533   -0.7907   -0.0597 C   0  0  0  0  0
    2.2196    0.5259    0.0649 C   0  0  0  0  0
    2.8424    1.5248   -0.6685 C   0  0  0  0  0
    3.9001    1.2077   -1.5250 C   0  0  0  0  0
    4.3648   -0.1171   -1.6586 C   0  0  0  0  0
    5.4474   -0.3815   -2.5675 N   0  0  0  0  0
    6.4311    0.4913   -3.0468 C   0  0  0  0  0
    7.2199   -0.2585   -3.8992 C   0  0  0  0  0
    6.6520   -1.5371   -3.9228 C   0  0  0  0  0
    5.6016   -1.6196   -3.1095 N   0  0  0  0  0
    7.0847   -2.7178   -4.7055 C   0  0  0  0  0
    6.5420    1.7585   -2.6248 O   0  0  0  0  0
    7.2800    2.6829   -3.3589 C   0  0  0  0  0
    7.9863    3.6567   -2.6458 C   0  0  0  0  0
    8.7250    4.5740   -3.3946 C   0  0  0  0  0
    8.7512    4.4777   -4.7852 C   0  0  0  0  0
    8.0127    3.4774   -5.3924 C   0  0  0  0  0
    7.2621    2.5882   -4.7128 N   0  0  0  0  0
    7.9341    3.6749   -1.2299 N   0  0  0  0  0
    8.9250    4.1893   -0.4115 C   0  0  0  0  0
    9.9900    4.6416   -0.8214 O   0  0  0  0  0
    8.5646    4.0993    0.9193 N   0  0  0  0  0
    9.4170    4.2948    2.0277 C   0  0  0  0  0
   10.8083    4.3108    1.9251 C   0  0  0  0  0
   11.6005    4.5085    3.0587 C   0  0  0  0  0
   11.0219    4.6952    4.3135 C   0  0  0  0  0
    9.6342    4.6328    4.4316 C   0  0  0  0  0
    8.8370    4.4364    3.2924 C   0  0  0  0  0
   11.9193    4.9231    5.3143 O   0  0  0  0  0
   11.4257    5.3869    6.5578 C   0  0  0  0  0
   10.8272    4.3848    7.2345 F   0  0  0  0  0
   12.4662    5.8342    7.2953 F   0  0  0  0  0
   10.5551    6.4087    6.4056 F   0  0  0  0  0
    3.6590   -4.4619   -1.9144 H   0  0  0  0  0
    3.3638   -3.0303   -2.9158 H   0  0  0  0  0
    2.2424   -3.4434   -1.6181 H   0  0  0  0  0
    5.1900   -2.7389   -1.0587 H   0  0  0  0  0
    3.9478   -3.0165    0.0996 H   0  0  0  0  0
    2.1470   -1.5612    0.5204 H   0  0  0  0  0
    1.3899    0.7652    0.7246 H   0  0  0  0  0
    2.4914    2.5512   -0.5944 H   0  0  0  0  0
    4.3006    2.0194   -2.1246 H   0  0  0  0  0
    8.0934    0.0840   -4.4367 H   0  0  0  0  0
    8.0306   -2.5239   -5.2218 H   0  0  0  0  0
    6.3327   -2.9708   -5.4594 H   0  0  0  0  0
    7.2273   -3.5849   -4.0528 H   0  0  0  0  0
    9.2862    5.3745   -2.9202 H   0  0  0  0  0
    9.3365    5.1723   -5.3777 H   0  0  0  0  0
    8.0078    3.3618   -6.4721 H   0  0  0  0  0
    7.3385    2.9742   -0.8082 H   0  0  0  0  0
    7.5703    4.0828    1.1053 H   0  0  0  0  0
   11.3137    4.1665    0.9749 H   0  0  0  0  0
   12.6833    4.5269    2.9491 H   0  0  0  0  0
    9.1326    4.7373    5.3895 H   0  0  0  0  0
    7.7571    4.4100    3.4139 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  5  6  2  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  7  8  2  0  0  0
  7 45  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 46  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 14 47  1  0  0  0
 14 48  1  0  0  0
 14 49  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 22  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
 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 33  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>
CHEMBL255307

>  <PubChem CID>
24960128

>  <Formula>
C25H22F3N5O3

>  <Molecular Weight>
497.478000

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

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCC1=CC=CC=C1N2C(=CC(=N2)C)OC3=C(C=CC=N3)NC(=O)NC4=CC=C(C=C4)OC(F)(F)F

>  <Isomeric SMILES>
CCC1=CC=CC=C1N2C(=CC(=N2)C)OC3=C(C=CC=N3)NC(=O)NC4=CC=C(C=C4)OC(F)(F)F

>  <InChI Std. ID>
InChI=1S/C25H22F3N5O3/c1-3-17-7-4-5-9-21(17)33-22(15-16(2)32-33)35-23-20(8-6-14-29-23)31-24(34)30-18-10-12-19(13-11-18)36-25(26,27)28/h4-15H,3H2,1-2H3,(H2,30,31,34)

>  <InChI Key>
BJMUDXAHCJHPGV-UHFFFAOYSA-N

