
 CHEMBL2333773

 51 53  0  0  0  0  0  0  0  0999 V2000
    4.2462   -2.1360    3.2233 C   0  0  0  0  0
    5.7739   -2.0826    3.2701 C   0  0  0  0  0
    6.2688   -2.0710    4.7245 C   0  0  0  0  0
    6.3583   -3.2114    2.4322 C   0  0  0  0  0
    6.5505   -4.4865    3.0002 C   0  0  0  0  0
    7.1138   -5.5280    2.2644 C   0  0  0  0  0
    7.5143   -5.3088    0.9530 C   0  0  0  0  0
    7.3208   -4.0577    0.3670 C   0  0  0  0  0
    6.6900   -3.0246    1.0725 C   0  0  0  0  0
    6.4618   -1.7794    0.5184 O   0  0  0  0  0
    5.9218   -1.6655   -0.7711 C   0  0  0  0  0
    5.6662   -0.3580   -1.2224 C   0  0  0  0  0
    5.1434   -0.2154   -2.5083 C   0  0  0  0  0
    4.9065   -1.3433   -3.2911 C   0  0  0  0  0
    5.1802   -2.5870   -2.7531 C   0  0  0  0  0
    5.6679   -2.7729   -1.5099 N   0  0  0  0  0
    5.8973    0.7361   -0.3571 N   0  0  0  0  0
    5.8593    2.0708   -0.6591 C   0  0  0  0  0
    5.8231    2.5461   -1.7903 O   0  0  0  0  0
    5.9643    2.9310    0.4045 N   0  0  0  0  0
    5.7281    2.7378    1.7754 C   0  0  0  0  0
    4.9250    1.7180    2.2801 C   0  0  0  0  0
    4.7981    1.5462    3.6612 C   0  0  0  0  0
    5.4591    2.3848    4.5597 C   0  0  0  0  0
    6.1996    3.4498    4.0579 C   0  0  0  0  0
    6.3131    3.6374    2.6715 C   0  0  0  0  0
    5.4141    1.9693    5.8551 O   0  0  0  0  0
    5.3862    2.9249    6.9022 C   0  0  0  0  0
    4.1452    3.4390    7.0273 F   0  0  0  0  0
    5.6956    2.2893    8.0561 F   0  0  0  0  0
    6.2730    3.9262    6.7408 F   0  0  0  0  0
    3.8816   -1.8670    2.2262 H   0  0  0  0  0
    3.8005   -1.4415    3.9408 H   0  0  0  0  0
    3.8668   -3.1363    3.4587 H   0  0  0  0  0
    6.1052   -1.1276    2.8450 H   0  0  0  0  0
    5.8478   -2.8944    5.3114 H   0  0  0  0  0
    5.9743   -1.1398    5.2212 H   0  0  0  0  0
    7.3614   -2.1410    4.7725 H   0  0  0  0  0
    6.2593   -4.6876    4.0281 H   0  0  0  0  0
    7.2480   -6.5051    2.7212 H   0  0  0  0  0
    7.9686   -6.1116    0.3793 H   0  0  0  0  0
    7.6532   -3.9081   -0.6562 H   0  0  0  0  0
    4.9041    0.7584   -2.9243 H   0  0  0  0  0
    4.5099   -1.2486   -4.2962 H   0  0  0  0  0
    5.0104   -3.4948   -3.3254 H   0  0  0  0  0
    6.2969    0.4974    0.5419 H   0  0  0  0  0
    6.2388    3.8602    0.1073 H   0  0  0  0  0
    4.3683    1.0517    1.6267 H   0  0  0  0  0
    4.1849    0.7348    4.0419 H   0  0  0  0  0
    6.7578    4.1234    4.6990 H   0  0  0  0  0
    6.9254    4.4595    2.3063 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  6  7  2  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  8  9  2  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 17  1  0  0  0
 13 14  2  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 15 16  2  0  0  0
 15 45  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 23 24  2  0  0  0
 23 49  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 50  1  0  0  0
 26 51  1  0  0  0
 27 28  1  0  0  0
 28 31  1  0  0  0
 28 30  1  0  0  0
 28 29  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2333773

>  <PubChem CID>
11510273

>  <Formula>
C22H20F3N3O3

>  <Molecular Weight>
431.415000

>  <IUPAC Name>
1-[2-(2-propan-2-ylphenoxy)pyridin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)C1=CC=CC=C1OC2=C(C=CC=N2)NC(=O)NC3=CC=C(C=C3)OC(F)(F)F

>  <Isomeric SMILES>
CC(C)C1=CC=CC=C1OC2=C(C=CC=N2)NC(=O)NC3=CC=C(C=C3)OC(F)(F)F

>  <InChI Std. ID>
InChI=1S/C22H20F3N3O3/c1-14(2)17-6-3-4-8-19(17)30-20-18(7-5-13-26-20)28-21(29)27-15-9-11-16(12-10-15)31-22(23,24)25/h3-14H,1-2H3,(H2,27,28,29)

>  <InChI Key>
WUEURVOTFFPCAZ-UHFFFAOYSA-N

