
 BPTU

 54 56  0  0  0  0  0  0  0  0999 V2000
    2.3776    3.1009    1.7250 C   0  0  0  0  0
    3.8354    2.6377    1.9351 C   0  0  0  0  0
    4.4926    2.5936    0.5370 C   0  0  0  0  0
    4.6099    3.7303    2.7177 C   0  0  0  0  0
    3.8375    1.3211    2.7534 C   0  0  0  0  0
    3.3665    1.3783    4.0894 C   0  0  0  0  0
    3.3934    0.2719    4.9402 C   0  0  0  0  0
    3.9024   -0.9324    4.4845 C   0  0  0  0  0
    4.3485   -1.0348    3.1694 C   0  0  0  0  0
    4.2798    0.0604    2.2883 C   0  0  0  0  0
    4.7195   -0.0295    0.9885 O   0  0  0  0  0
    4.7599   -1.2528    0.3259 C   0  0  0  0  0
    5.8561   -1.4421   -0.5262 C   0  0  0  0  0
    5.9381   -2.6505   -1.2093 C   0  0  0  0  0
    4.9298   -3.5992   -1.0367 C   0  0  0  0  0
    3.8707   -3.3020   -0.1899 C   0  0  0  0  0
    3.7538   -2.1428    0.4916 N   0  0  0  0  0
    6.7890   -0.3931   -0.6722 N   0  0  0  0  0
    8.1260   -0.5235   -0.9909 C   0  0  0  0  0
    8.7164   -1.5881   -1.1073 O   0  0  0  0  0
    8.6932    0.7339   -1.1127 N   0  0  0  0  0
   10.0557    1.0647   -1.0066 C   0  0  0  0  0
   11.0108    0.1912   -0.4923 C   0  0  0  0  0
   12.3242    0.6261   -0.2922 C   0  0  0  0  0
   12.6973    1.9378   -0.5896 C   0  0  0  0  0
   11.7614    2.7971   -1.1624 C   0  0  0  0  0
   10.4407    2.3652   -1.3533 C   0  0  0  0  0
   13.9875    2.2462   -0.2801 O   0  0  0  0  0
   14.2927    3.6066   -0.0172 C   0  0  0  0  0
   15.3646    3.6548    0.8056 F   0  0  0  0  0
   14.6099    4.2436   -1.1641 F   0  0  0  0  0
   13.2786    4.2610    0.5899 F   0  0  0  0  0
    1.8621    3.2960    2.6713 H   0  0  0  0  0
    1.7998    2.3419    1.1843 H   0  0  0  0  0
    2.3378    4.0283    1.1415 H   0  0  0  0  0
    3.9625    1.9218   -0.1463 H   0  0  0  0  0
    5.5441    2.2926    0.5972 H   0  0  0  0  0
    4.4780    3.5831    0.0627 H   0  0  0  0  0
    4.1365    3.9851    3.6712 H   0  0  0  0  0
    4.6724    4.6621    2.1431 H   0  0  0  0  0
    5.6347    3.4041    2.9335 H   0  0  0  0  0
    2.9696    2.3062    4.4962 H   0  0  0  0  0
    3.0276    0.3601    5.9597 H   0  0  0  0  0
    3.9478   -1.7948    5.1438 H   0  0  0  0  0
    4.7481   -1.9917    2.8438 H   0  0  0  0  0
    6.7581   -2.8613   -1.8897 H   0  0  0  0  0
    4.9660   -4.5478   -1.5620 H   0  0  0  0  0
    3.0638   -4.0133   -0.0342 H   0  0  0  0  0
    6.5637    0.4434   -0.1484 H   0  0  0  0  0
    8.0649    1.4616   -1.4223 H   0  0  0  0  0
   10.7567   -0.8234   -0.1991 H   0  0  0  0  0
   13.0507   -0.0617    0.1343 H   0  0  0  0  0
   12.0183    3.8114   -1.4552 H   0  0  0  0  0
    9.7195    3.0663   -1.7666 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  7  8  2  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  9 10  2  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 18  1  0  0  0
 14 15  2  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 16 17  2  0  0  0
 16 48  1  0  0  0
 18 19  1  0  0  0
 18 49  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 50  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 24 25  2  0  0  0
 24 52  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 53  1  0  0  0
 27 54  1  0  0  0
 28 29  1  0  0  0
 29 32  1  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
M  END

>  <Chemical Name>
BPTU

>  <PubChem CID>
11510579

>  <Formula>
C23H22F3N3O3

>  <Molecular Weight>
445.442000

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

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

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

>  <Isomeric SMILES>
CC(C)(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/C23H22F3N3O3/c1-22(2,3)17-7-4-5-9-19(17)31-20-18(8-6-14-27-20)29-21(30)28-15-10-12-16(13-11-15)32-23(24,25)26/h4-14H,1-3H3,(H2,28,29,30)

>  <InChI Key>
AHFLGPTXSIRAQK-UHFFFAOYSA-N

