
 CHEMBL3092632

 69 72  0  0  0  0  0  0  0  0999 V2000
    4.6760    2.0993    3.2771 C   0  0  0  0  0
    4.2172    1.5053    1.9446 C   0  0  0  0  0
    2.7040    1.2663    1.9775 C   0  0  0  0  0
    4.5817    2.4107    0.7449 C   0  0  0  0  0
    6.0228    2.6729    0.5634 N   0  0  0  0  0
    6.8407    1.4724    0.3412 C   0  0  0  0  0
    6.5073    0.7326   -0.9525 C   0  0  0  0  0
    6.5555    1.6332   -2.1984 C   0  0  0  0  0
    5.9991    3.0530   -1.9339 C   0  0  0  0  0
    6.2694    3.6187   -0.5336 C   0  0  0  0  0
    7.9130    1.5628   -2.8976 C   0  0  0  0  0
    8.9011    2.5442   -2.7109 C   0  0  0  0  0
   10.1124    2.4951   -3.4093 C   0  0  0  0  0
   10.3592    1.4689   -4.3140 C   0  0  0  0  0
    9.4058    0.4729   -4.5007 C   0  0  0  0  0
    8.2082    0.4880   -3.7689 C   0  0  0  0  0
    7.2532   -0.4982   -3.9551 O   0  0  0  0  0
    7.6786   -1.8234   -3.9866 C   0  0  0  0  0
    6.9912   -2.7384   -4.7988 C   0  0  0  0  0
    7.5798   -3.9956   -4.9862 C   0  0  0  0  0
    8.7535   -4.3274   -4.3147 C   0  0  0  0  0
    9.3150   -3.3845   -3.4756 C   0  0  0  0  0
    8.8113   -2.1470   -3.3026 N   0  0  0  0  0
    5.7720   -2.5047   -5.4833 N   0  0  0  0  0
    4.7125   -1.7772   -4.9539 C   0  0  0  0  0
    4.6791   -1.3300   -3.8184 O   0  0  0  0  0
    3.6834   -1.7065   -5.8834 N   0  0  0  0  0
    2.3864   -1.1884   -5.6868 C   0  0  0  0  0
    1.8905   -0.7866   -4.4443 C   0  0  0  0  0
    0.6028   -0.2534   -4.3317 C   0  0  0  0  0
   -0.2075   -0.1469   -5.4570 C   0  0  0  0  0
    0.2682   -0.5475   -6.7030 C   0  0  0  0  0
    1.5582   -1.0781   -6.8129 C   0  0  0  0  0
   -1.4155    0.4657   -5.3186 O   0  0  0  0  0
   -2.5284   -0.4051   -5.4860 C   0  0  0  0  0
   -3.2334   -0.4404   -4.3339 F   0  0  0  0  0
   -3.3287    0.0897   -6.4561 F   0  0  0  0  0
   -2.1887   -1.6697   -5.8179 F   0  0  0  0  0
    5.7585    2.2584    3.2937 H   0  0  0  0  0
    4.4311    1.4227    4.1034 H   0  0  0  0  0
    4.1862    3.0592    3.4733 H   0  0  0  0  0
    4.6893    0.5240    1.8219 H   0  0  0  0  0
    2.1518    2.2072    2.0734 H   0  0  0  0  0
    2.4293    0.6246    2.8217 H   0  0  0  0  0
    2.3705    0.7685    1.0605 H   0  0  0  0  0
    4.0770    3.3752    0.8963 H   0  0  0  0  0
    4.1418    1.9808   -0.1627 H   0  0  0  0  0
    6.7579    0.7882    1.1923 H   0  0  0  0  0
    7.8990    1.7660    0.3286 H   0  0  0  0  0
    7.1815   -0.1263   -1.0543 H   0  0  0  0  0
    5.4996    0.3066   -0.8683 H   0  0  0  0  0
    5.8484    1.2077   -2.9248 H   0  0  0  0  0
    6.3562    3.7638   -2.6897 H   0  0  0  0  0
    4.9099    3.0145   -2.0690 H   0  0  0  0  0
    7.3077    3.9630   -0.4631 H   0  0  0  0  0
    5.6684    4.5259   -0.3874 H   0  0  0  0  0
    8.7476    3.3706   -2.0251 H   0  0  0  0  0
   10.8603    3.2680   -3.2512 H   0  0  0  0  0
   11.2935    1.4369   -4.8668 H   0  0  0  0  0
    9.6085   -0.3263   -5.2073 H   0  0  0  0  0
    7.1191   -4.7404   -5.6290 H   0  0  0  0  0
    9.2097   -5.3040   -4.4329 H   0  0  0  0  0
   10.2209   -3.5978   -2.9150 H   0  0  0  0  0
    5.4785   -3.2328   -6.1173 H   0  0  0  0  0
    3.9441   -1.9120   -6.8360 H   0  0  0  0  0
    2.4860   -0.8629   -3.5395 H   0  0  0  0  0
    0.2464    0.0839   -3.3620 H   0  0  0  0  0
   -0.3453   -0.4371   -7.5929 H   0  0  0  0  0
    1.9096   -1.3860   -7.7943 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  3 45  1  0  0  0
  4  5  1  0  0  0
  4 46  1  0  0  0
  4 47  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 48  1  0  0  0
  6 49  1  0  0  0
  7  8  1  0  0  0
  7 50  1  0  0  0
  7 51  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  8 52  1  0  0  0
  9 10  1  0  0  0
  9 53  1  0  0  0
  9 54  1  0  0  0
 10 55  1  0  0  0
 10 56  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 57  1  0  0  0
 13 14  2  0  0  0
 13 58  1  0  0  0
 14 15  1  0  0  0
 14 59  1  0  0  0
 15 16  2  0  0  0
 15 60  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 24  1  0  0  0
 20 21  2  0  0  0
 20 61  1  0  0  0
 21 22  1  0  0  0
 21 62  1  0  0  0
 22 23  2  0  0  0
 22 63  1  0  0  0
 24 25  1  0  0  0
 24 64  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27 65  1  0  0  0
 28 29  2  0  0  0
 28 33  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 32  1  0  0  0
 31 34  1  0  0  0
 32 33  2  0  0  0
 32 68  1  0  0  0
 33 69  1  0  0  0
 34 35  1  0  0  0
 35 38  1  0  0  0
 35 37  1  0  0  0
 35 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3092632

>  <PubChem CID>
68528423

>  <Formula>
C28H31F3N4O3

>  <Molecular Weight>
528.576000

>  <IUPAC Name>
1-[2-[2-[1-(2-methylpropyl)piperidin-4-yl]phenoxy]pyridin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea

>  <XlogP>
6.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)CN1CCC(CC1)C2=CC=CC=C2OC3=C(C=CC=N3)NC(=O)NC4=CC=C(C=C4)OC(F)(F)F

>  <Isomeric SMILES>
CC(C)CN1CCC(CC1)C2=CC=CC=C2OC3=C(C=CC=N3)NC(=O)NC4=CC=C(C=C4)OC(F)(F)F

>  <InChI Std. ID>
InChI=1S/C28H31F3N4O3/c1-19(2)18-35-16-13-20(14-17-35)23-6-3-4-8-25(23)37-26-24(7-5-15-32-26)34-27(36)33-21-9-11-22(12-10-21)38-28(29,30)31/h3-12,15,19-20H,13-14,16-18H2,1-2H3,(H2,33,34,36)

>  <InChI Key>
AQTOUSPLFRWUSY-UHFFFAOYSA-N

