
 CHEMBL208025

 71 75  0  0  0  0  0  0  0  0999 V2000
   -0.2013    0.4493   -4.1698 C   0  0  0  0  0
   -0.4065    1.0617   -5.5663 C   0  0  0  0  0
    0.6015    2.1967   -5.6639 C   0  0  0  0  0
    2.0441    1.9107   -5.3101 C   0  0  0  0  0
    1.0978    2.4695   -4.2693 C   0  0  0  0  0
    0.2979    1.6228   -3.3045 C   0  0  0  0  0
    1.0133    1.1853   -2.0970 N   0  0  0  0  0
    2.4810    1.2523   -2.0508 C   0  0  0  0  0
    2.9670    2.5760   -1.4502 C   0  0  0  0  0
    4.4932    2.6309   -1.3704 C   0  0  0  0  0
    4.9570    3.9833   -0.8120 C   0  0  0  0  0
    6.4198    4.1059   -0.6876 N   0  0  0  0  0
    6.7530    5.3981   -0.0397 C   0  0  0  0  0
    8.2685    5.6410    0.0298 C   0  0  0  0  0
    8.8599    5.5950   -1.2747 O   0  0  0  0  0
    8.6106    4.3176   -1.8721 C   0  0  0  0  0
    7.1028    4.0461   -1.9981 C   0  0  0  0  0
    0.4096    0.8173   -0.8922 C   0  0  0  0  0
    1.0944    0.5176    0.0858 O   0  0  0  0  0
   -0.9682    0.8267   -0.8675 N   0  0  0  0  0
   -1.7482    0.6470    0.3009 C   0  0  0  0  0
   -1.2459    0.8745    1.5901 C   0  0  0  0  0
   -2.0219    0.6229    2.7325 C   0  0  0  0  0
   -3.3225    0.1665    2.5624 C   0  0  0  0  0
   -3.8580   -0.0201    1.2906 C   0  0  0  0  0
   -3.0748    0.2281    0.1589 C   0  0  0  0  0
   -4.0841   -0.1028    3.6307 F   0  0  0  0  0
   -1.4702    0.8059    4.1132 C   0  0  0  0  0
   -2.2351    1.6245    4.8880 F   0  0  0  0  0
   -1.3573   -0.3669    4.7962 F   0  0  0  0  0
   -0.2231    1.3590    4.1290 F   0  0  0  0  0
    0.3464    3.2834   -6.6938 C   0  0  0  0  0
    0.1207    2.9537   -8.0435 C   0  0  0  0  0
   -0.0948    3.9326   -9.0194 C   0  0  0  0  0
   -0.0714    5.2800   -8.6713 C   0  0  0  0  0
    0.1595    5.6448   -7.3456 C   0  0  0  0  0
    0.3532    4.6535   -6.3725 C   0  0  0  0  0
    0.2151    7.0265   -6.9746 C   0  0  0  0  0
    0.2681    8.1462   -6.6639 N   0  0  0  0  0
   -1.1182   -0.0092   -3.7888 H   0  0  0  0  0
    0.5589   -0.3409   -4.2185 H   0  0  0  0  0
   -1.4272    1.4507   -5.6553 H   0  0  0  0  0
   -0.2492    0.3105   -6.3478 H   0  0  0  0  0
    2.3649    0.8766   -5.2585 H   0  0  0  0  0
    2.8171    2.5735   -5.6869 H   0  0  0  0  0
    1.2552    3.4773   -3.9177 H   0  0  0  0  0
   -0.5676    2.2202   -2.9906 H   0  0  0  0  0
    2.9020    1.0768   -3.0414 H   0  0  0  0  0
    2.8539    0.4240   -1.4352 H   0  0  0  0  0
    2.5449    2.7122   -0.4470 H   0  0  0  0  0
    2.6027    3.4166   -2.0507 H   0  0  0  0  0
    4.8959    2.4670   -2.3753 H   0  0  0  0  0
    4.8602    1.8192   -0.7305 H   0  0  0  0  0
    4.5119    4.1002    0.1852 H   0  0  0  0  0
    4.5557    4.7931   -1.4355 H   0  0  0  0  0
    6.3485    5.4181    0.9790 H   0  0  0  0  0
    6.2943    6.2225   -0.6019 H   0  0  0  0  0
    8.4640    6.6353    0.4441 H   0  0  0  0  0
    8.7617    4.9071    0.6782 H   0  0  0  0  0
    9.1073    3.5375   -1.2824 H   0  0  0  0  0
    9.0677    4.3224   -2.8668 H   0  0  0  0  0
    6.6645    4.7859   -2.6802 H   0  0  0  0  0
    6.9837    3.0544   -2.4458 H   0  0  0  0  0
   -1.4375    0.6790   -1.7451 H   0  0  0  0  0
   -0.2353    1.2527    1.7338 H   0  0  0  0  0
   -4.8800   -0.3739    1.1909 H   0  0  0  0  0
   -3.5070    0.0572   -0.8233 H   0  0  0  0  0
    0.1157    1.9078   -8.3473 H   0  0  0  0  0
   -0.2713    3.6400  -10.0519 H   0  0  0  0  0
   -0.2266    6.0375   -9.4369 H   0  0  0  0  0
    0.5316    4.9653   -5.3458 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  2 43  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
  4 45  1  0  0  0
  5  6  1  0  0  0
  5 46  1  0  0  0
  6  7  1  0  0  0
  6 47  1  0  0  0
  7 18  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 48  1  0  0  0
  8 49  1  0  0  0
  9 10  1  0  0  0
  9 50  1  0  0  0
  9 51  1  0  0  0
 10 11  1  0  0  0
 10 52  1  0  0  0
 10 53  1  0  0  0
 11 12  1  0  0  0
 11 54  1  0  0  0
 11 55  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 56  1  0  0  0
 13 57  1  0  0  0
 14 15  1  0  0  0
 14 58  1  0  0  0
 14 59  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 60  1  0  0  0
 16 61  1  0  0  0
 17 62  1  0  0  0
 17 63  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 64  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 65  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 66  1  0  0  0
 26 67  1  0  0  0
 28 31  1  0  0  0
 28 30  1  0  0  0
 28 29  1  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 68  1  0  0  0
 34 35  2  0  0  0
 34 69  1  0  0  0
 35 36  1  0  0  0
 35 70  1  0  0  0
 36 37  2  0  0  0
 36 38  1  0  0  0
 37 71  1  0  0  0
 38 39  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL208025

>  <PubChem CID>
10289615

>  <Formula>
C29H32F4N4O2

>  <Molecular Weight>
544.595000

>  <IUPAC Name>
1-[(1S,4R,5S)-1-(3-cyanophenyl)-4-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-morpholin-4-ylbutyl)urea

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CC2(CC2C1N(CCCCN3CCOCC3)C(=O)NC4=CC(=C(C=C4)F)C(F)(F)F)C5=CC=CC(=C5)C#N

>  <Isomeric SMILES>
C1C[C@@]2(C[C@@H]2[C@@H]1N(CCCCN3CCOCC3)C(=O)NC4=CC(=C(C=C4)F)C(F)(F)F)C5=CC=CC(=C5)C#N

>  <InChI Std. ID>
InChI=1S/C29H32F4N4O2/c30-25-7-6-22(17-23(25)29(31,32)33)35-27(38)37(11-2-1-10-36-12-14-39-15-13-36)26-8-9-28(18-24(26)28)21-5-3-4-20(16-21)19-34/h3-7,16-17,24,26H,1-2,8-15,18H2,(H,35,38)/t24-,26-,28-/m1/s1

>  <InChI Key>
DJCLUEPPIAINHK-OROMBRFGSA-N

