
 CHEMBL2333771

 62 64  0  0  0  0  0  0  0  0999 V2000
   -2.9196    3.7490    0.1911 C   0  0  0  0  0
   -1.9804    3.6980    1.4120 C   0  0  0  0  0
   -2.5609    4.6044    2.5213 C   0  0  0  0  0
   -1.9885    2.2572    1.9756 C   0  0  0  0  0
   -0.5830    4.1506    0.9550 C   0  0  0  0  0
   -0.2059    5.5052    0.9530 C   0  0  0  0  0
    1.0500    5.9183    0.4850 C   0  0  0  0  0
    1.9620    4.9921   -0.0197 C   0  0  0  0  0
    1.6073    3.6450   -0.0163 C   0  0  0  0  0
    0.3549    3.2322    0.4542 C   0  0  0  0  0
    3.2017    5.4716   -0.4943 N   0  0  0  0  0
    4.1048    4.7664   -1.2727 C   0  0  0  0  0
    3.8945    3.6633   -1.7668 O   0  0  0  0  0
    5.2896    5.4635   -1.4130 N   0  0  0  0  0
    6.3827    5.0273   -2.2048 C   0  0  0  0  0
    7.6847    5.4216   -1.8729 C   0  0  0  0  0
    8.7961    5.0494   -2.5538 N   0  0  0  0  0
    8.6056    4.2258   -3.6067 C   0  0  0  0  0
    7.3602    3.7900   -4.0291 C   0  0  0  0  0
    6.2342    4.2065   -3.3216 C   0  0  0  0  0
    7.8103    6.2816   -0.7852 O   0  0  0  0  0
    8.9096    6.1584    0.0343 C   0  0  0  0  0
    9.3203    4.8779    0.4542 C   0  0  0  0  0
   10.3466    4.7213    1.3806 C   0  0  0  0  0
   10.9508    5.8443    1.9229 C   0  0  0  0  0
   10.5367    7.1177    1.5247 C   0  0  0  0  0
    9.5142    7.3193    0.5642 C   0  0  0  0  0
    9.1558    8.7761    0.1854 C   0  0  0  0  0
   10.4353    9.5199   -0.2744 C   0  0  0  0  0
    8.1297    8.9597   -0.9547 C   0  0  0  0  0
    8.5757    9.4928    1.4260 C   0  0  0  0  0
   -2.5704    3.0869   -0.6103 H   0  0  0  0  0
   -2.9807    4.7614   -0.2256 H   0  0  0  0  0
   -3.9358    3.4381    0.4588 H   0  0  0  0  0
   -2.7633    5.6198    2.1642 H   0  0  0  0  0
   -1.8762    4.6747    3.3744 H   0  0  0  0  0
   -3.5157    4.2131    2.8926 H   0  0  0  0  0
   -1.7615    1.5095    1.2079 H   0  0  0  0  0
   -2.9750    1.9947    2.3764 H   0  0  0  0  0
   -1.2596    2.1434    2.7864 H   0  0  0  0  0
   -0.8879    6.2749    1.3010 H   0  0  0  0  0
    1.2858    6.9790    0.5037 H   0  0  0  0  0
    2.2862    2.8757   -0.3742 H   0  0  0  0  0
    0.1334    2.1693    0.4029 H   0  0  0  0  0
    3.3554    6.4672   -0.4380 H   0  0  0  0  0
    5.5323    6.0859   -0.6512 H   0  0  0  0  0
    9.5088    3.9139   -4.1224 H   0  0  0  0  0
    7.2612    3.1376   -4.8901 H   0  0  0  0  0
    5.2545    3.8835   -3.6623 H   0  0  0  0  0
    8.8375    3.9863    0.0621 H   0  0  0  0  0
   10.6611    3.7271    1.6838 H   0  0  0  0  0
   11.7429    5.7359    2.6591 H   0  0  0  0  0
   11.0330    7.9676    1.9894 H   0  0  0  0  0
   11.1776    9.6161    0.5248 H   0  0  0  0  0
   10.2050   10.5387   -0.6078 H   0  0  0  0  0
   10.9142    8.9958   -1.1101 H   0  0  0  0  0
    7.1412    8.5746   -0.6816 H   0  0  0  0  0
    8.4610    8.4733   -1.8789 H   0  0  0  0  0
    7.9876   10.0221   -1.1895 H   0  0  0  0  0
    7.6760    8.9824    1.7898 H   0  0  0  0  0
    8.3002   10.5280    1.1921 H   0  0  0  0  0
    9.2893    9.5322    2.2561 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  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 43  1  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 46  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 21  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 19 20  2  0  0  0
 19 48  1  0  0  0
 20 49  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 50  1  0  0  0
 24 25  2  0  0  0
 24 51  1  0  0  0
 25 26  1  0  0  0
 25 52  1  0  0  0
 26 27  2  0  0  0
 26 53  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
 29 54  1  0  0  0
 29 55  1  0  0  0
 29 56  1  0  0  0
 30 57  1  0  0  0
 30 58  1  0  0  0
 30 59  1  0  0  0
 31 60  1  0  0  0
 31 61  1  0  0  0
 31 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2333771

>  <PubChem CID>
11611428

>  <Formula>
C26H31N3O2

>  <Molecular Weight>
417.553000

>  <IUPAC Name>
1-[2-(2-tert-butylphenoxy)pyridin-3-yl]-3-(4-tert-butylphenyl)urea

>  <XlogP>
6.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)(C)C1=CC=C(C=C1)NC(=O)NC2=C(N=CC=C2)OC3=CC=CC=C3C(C)(C)C

>  <Isomeric SMILES>
CC(C)(C)C1=CC=C(C=C1)NC(=O)NC2=C(N=CC=C2)OC3=CC=CC=C3C(C)(C)C

>  <InChI Std. ID>
InChI=1S/C26H31N3O2/c1-25(2,3)18-13-15-19(16-14-18)28-24(30)29-21-11-9-17-27-23(21)31-22-12-8-7-10-20(22)26(4,5)6/h7-17H,1-6H3,(H2,28,29,30)

>  <InChI Key>
CBLLHAMJWDFKBI-UHFFFAOYSA-N

