
 CHEMBL2349597

 69 72  0  0  0  0  0  0  0  0999 V2000
    0.3972   -2.4701    1.0317 C   0  0  0  0  0
    0.2497   -3.5355   -0.0685 C   0  0  0  0  0
   -0.9238   -3.3074   -0.8573 O   0  0  0  0  0
   -0.8510   -2.0122   -1.4675 C   0  0  0  0  0
   -0.7303   -0.9053   -0.4068 C   0  0  0  0  0
    0.4469   -1.1041    0.4689 N   0  0  0  0  0
    0.4886   -0.0564    1.5130 C   0  0  0  0  0
    1.7565   -0.0983    2.3868 C   0  0  0  0  0
    1.8258    0.9890    3.3793 N   0  0  0  0  0
    1.2886    0.7043    4.7160 C   0  0  0  0  0
   -0.0369    1.4196    5.0245 C   0  0  0  0  0
   -0.4720    1.2108    6.5013 C   0  0  0  0  0
   -1.5313    2.1978    6.9973 C   0  0  0  0  0
   -2.5020    2.7602    6.1537 C   0  0  0  0  0
   -3.4923    3.6028    6.6658 C   0  0  0  0  0
   -3.5254    3.9015    8.0258 C   0  0  0  0  0
   -2.5674    3.3585    8.8770 C   0  0  0  0  0
   -1.5809    2.5110    8.3682 C   0  0  0  0  0
   -0.8656   -0.2444    6.7544 C   0  0  0  0  0
    0.0812   -1.1474    7.2672 C   0  0  0  0  0
   -0.2418   -2.4937    7.4491 C   0  0  0  0  0
   -1.5197   -2.9528    7.1418 C   0  0  0  0  0
   -2.4748   -2.0685    6.6483 C   0  0  0  0  0
   -2.1480   -0.7264    6.4472 C   0  0  0  0  0
    2.5366    2.1346    3.0099 C   0  0  0  0  0
    2.9624    2.2744    1.8654 O   0  0  0  0  0
    2.7331    3.0492    4.0223 N   0  0  0  0  0
    3.6108    4.1559    4.0062 C   0  0  0  0  0
    4.6053    4.3408    3.0441 C   0  0  0  0  0
    5.4584    5.4457    3.1044 C   0  0  0  0  0
    5.3266    6.3785    4.1305 C   0  0  0  0  0
    4.3420    6.2109    5.1122 C   0  0  0  0  0
    3.4932    5.0899    5.0434 C   0  0  0  0  0
    4.1777    7.2095    6.2295 C   0  0  0  0  0
    4.3151    6.6392    7.4591 F   0  0  0  0  0
    2.9477    7.7941    6.2267 F   0  0  0  0  0
    5.0772    8.2314    6.1899 F   0  0  0  0  0
   -0.4482   -2.5557    1.7260 H   0  0  0  0  0
    1.3168   -2.6915    1.5824 H   0  0  0  0  0
    0.1549   -4.5263    0.3876 H   0  0  0  0  0
    1.1293   -3.5557   -0.7236 H   0  0  0  0  0
   -0.0078   -1.9886   -2.1683 H   0  0  0  0  0
   -1.7687   -1.8706   -2.0475 H   0  0  0  0  0
   -0.6559    0.0611   -0.9184 H   0  0  0  0  0
   -1.6453   -0.8999    0.1997 H   0  0  0  0  0
   -0.4001   -0.1185    2.1536 H   0  0  0  0  0
    0.4544    0.9264    1.0246 H   0  0  0  0  0
    2.6387   -0.0506    1.7364 H   0  0  0  0  0
    1.8361   -1.0480    2.9256 H   0  0  0  0  0
    2.0511    0.9843    5.4516 H   0  0  0  0  0
    1.1557   -0.3779    4.8054 H   0  0  0  0  0
   -0.8104    1.0621    4.3332 H   0  0  0  0  0
    0.0731    2.4926    4.8278 H   0  0  0  0  0
    0.4176    1.4277    7.1126 H   0  0  0  0  0
   -2.5207    2.5321    5.0912 H   0  0  0  0  0
   -4.2478    4.0180    6.0028 H   0  0  0  0  0
   -4.3025    4.5491    8.4230 H   0  0  0  0  0
   -2.5951    3.5834    9.9403 H   0  0  0  0  0
   -0.8570    2.0790    9.0568 H   0  0  0  0  0
    1.0862   -0.8140    7.5159 H   0  0  0  0  0
    0.5049   -3.1850    7.8310 H   0  0  0  0  0
   -1.7737   -3.9992    7.2896 H   0  0  0  0  0
   -3.4770   -2.4211    6.4191 H   0  0  0  0  0
   -2.9146   -0.0612    6.0570 H   0  0  0  0  0
    2.1021    3.0043    4.8025 H   0  0  0  0  0
    4.7545    3.6295    2.2367 H   0  0  0  0  0
    6.2274    5.5718    2.3458 H   0  0  0  0  0
    5.9982    7.2352    4.1593 H   0  0  0  0  0
    2.7305    4.9642    5.8104 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  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  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  5 45  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 46  1  0  0  0
  7 47  1  0  0  0
  8  9  1  0  0  0
  8 48  1  0  0  0
  8 49  1  0  0  0
  9 25  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 50  1  0  0  0
 10 51  1  0  0  0
 11 12  1  0  0  0
 11 52  1  0  0  0
 11 53  1  0  0  0
 12 19  1  0  0  0
 12 13  1  0  0  0
 12 54  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 55  1  0  0  0
 15 16  2  0  0  0
 15 56  1  0  0  0
 16 17  1  0  0  0
 16 57  1  0  0  0
 17 18  2  0  0  0
 17 58  1  0  0  0
 18 59  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 60  1  0  0  0
 21 22  2  0  0  0
 21 61  1  0  0  0
 22 23  1  0  0  0
 22 62  1  0  0  0
 23 24  2  0  0  0
 23 63  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 68  1  0  0  0
 32 33  2  0  0  0
 32 34  1  0  0  0
 33 69  1  0  0  0
 34 37  1  0  0  0
 34 36  1  0  0  0
 34 35  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2349597

>  <PubChem CID>
16737985

>  <Formula>
C29H32F3N3O2

>  <Molecular Weight>
511.589000

>  <IUPAC Name>
1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[3-(trifluoromethyl)phenyl]urea

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1COCCN1CCN(CCC(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)NC4=CC=CC(=C4)C(F)(F)F

>  <Isomeric SMILES>
C1COCCN1CCN(CCC(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)NC4=CC=CC(=C4)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C29H32F3N3O2/c30-29(31,32)25-12-7-13-26(22-25)33-28(36)35(17-16-34-18-20-37-21-19-34)15-14-27(23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-13,22,27H,14-21H2,(H,33,36)

>  <InChI Key>
BCQXCKNAKLFIAU-UHFFFAOYSA-N

