
 CHEMBL290276

 64 67  0  0  0  0  0  0  0  0999 V2000
    3.3092    4.0328   -3.4973 C   0  0  0  0  0
    4.3854    4.1153   -2.4473 C   0  0  0  0  0
    5.4924    3.6078   -2.6191 O   0  0  0  0  0
    4.0965    4.8461   -1.1816 C   0  0  0  0  0
    2.7842    5.0677   -0.7414 C   0  0  0  0  0
    2.5445    5.7676    0.4448 C   0  0  0  0  0
    3.6350    6.2398    1.1881 C   0  0  0  0  0
    4.9441    6.0126    0.7592 C   0  0  0  0  0
    5.1756    5.3119   -0.4220 C   0  0  0  0  0
    1.2561    6.0155    0.9635 N   0  0  0  0  0
    0.0402    5.7185    0.3831 C   0  0  0  0  0
   -0.1378    5.2662   -0.7396 O   0  0  0  0  0
   -0.9991    6.0119    1.2424 N   0  0  0  0  0
   -2.3889    5.7600    0.8969 C   0  0  0  0  0
   -3.1752    7.0529    0.6766 C   0  0  0  0  0
   -3.2628    7.8956    1.9586 C   0  0  0  0  0
   -4.0658    9.1148    1.7965 N   0  0  0  0  0
   -3.4992   10.0554    0.8111 C   0  0  0  0  0
   -3.4477   11.5152    1.3495 C   0  0  0  0  0
   -4.8759   11.9050    1.7956 C   0  0  0  0  0
   -5.4110   10.8701    2.7954 C   0  0  0  0  0
   -4.3426    9.7966    3.0771 C   0  0  0  0  0
   -3.0874   10.4932    3.6309 C   0  0  0  0  0
   -2.5399   11.4937    2.6043 C   0  0  0  0  0
   -2.8986   12.4246    0.2248 C   0  0  0  0  0
   -2.7362   13.8908    0.5500 C   0  0  0  0  0
   -1.5304   14.3719    1.0838 C   0  0  0  0  0
   -1.3731   15.7297    1.3638 C   0  0  0  0  0
   -2.4184   16.6075    1.1064 C   0  0  0  0  0
   -3.6191   16.1533    0.5756 C   0  0  0  0  0
   -3.7789   14.7953    0.2969 C   0  0  0  0  0
   -2.2646   17.9117    1.3701 F   0  0  0  0  0
    2.8699    5.0197   -3.6689 H   0  0  0  0  0
    2.5427    3.3135   -3.1999 H   0  0  0  0  0
    3.7541    3.7011   -4.4407 H   0  0  0  0  0
    1.9570    4.6734   -1.3202 H   0  0  0  0  0
    3.4831    6.7874    2.1149 H   0  0  0  0  0
    5.7840    6.3796    1.3443 H   0  0  0  0  0
    6.1972    5.1338   -0.7529 H   0  0  0  0  0
    1.2142    6.5422    1.8218 H   0  0  0  0  0
   -0.7810    6.1267    2.2197 H   0  0  0  0  0
   -2.8245    5.1800    1.7175 H   0  0  0  0  0
   -2.4436    5.1442   -0.0070 H   0  0  0  0  0
   -4.1881    6.7960    0.3427 H   0  0  0  0  0
   -2.7029    7.6207   -0.1331 H   0  0  0  0  0
   -2.2533    8.1456    2.3046 H   0  0  0  0  0
   -3.7222    7.2711    2.7355 H   0  0  0  0  0
   -4.1185   10.0089   -0.0933 H   0  0  0  0  0
   -2.4830    9.7640    0.5155 H   0  0  0  0  0
   -5.5503   11.9640    0.9327 H   0  0  0  0  0
   -4.8812   12.8939    2.2694 H   0  0  0  0  0
   -5.6969   11.3717    3.7284 H   0  0  0  0  0
   -6.3248   10.4085    2.4006 H   0  0  0  0  0
   -4.7434    9.0893    3.8128 H   0  0  0  0  0
   -3.3367   11.0226    4.5591 H   0  0  0  0  0
   -2.3126    9.7656    3.8974 H   0  0  0  0  0
   -2.4805   12.4841    3.0695 H   0  0  0  0  0
   -1.5156   11.2109    2.3305 H   0  0  0  0  0
   -3.5472   12.3403   -0.6585 H   0  0  0  0  0
   -1.9237   12.0420   -0.1090 H   0  0  0  0  0
   -0.7050   13.6911    1.2800 H   0  0  0  0  0
   -0.4429   16.1078    1.7750 H   0  0  0  0  0
   -4.4202   16.8581    0.3781 H   0  0  0  0  0
   -4.7195   14.4473   -0.1247 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  4  1  0  0  0
  2  3  2  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  8  9  2  0  0  0
  8 38  1  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 16 47  1  0  0  0
 17 18  1  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 18 49  1  0  0  0
 19 24  1  0  0  0
 19 20  1  0  0  0
 19 25  1  0  0  0
 20 21  1  0  0  0
 20 50  1  0  0  0
 20 51  1  0  0  0
 21 22  1  0  0  0
 21 52  1  0  0  0
 21 53  1  0  0  0
 22 23  1  0  0  0
 22 54  1  0  0  0
 23 24  1  0  0  0
 23 55  1  0  0  0
 23 56  1  0  0  0
 24 57  1  0  0  0
 24 58  1  0  0  0
 25 26  1  0  0  0
 25 59  1  0  0  0
 25 60  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 61  1  0  0  0
 28 29  2  0  0  0
 28 62  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  2  0  0  0
 30 63  1  0  0  0
 31 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL290276

>  <PubChem CID>
44289959

>  <Formula>
C26H32FN3O2

>  <Molecular Weight>
437.559000

>  <IUPAC Name>
1-(3-acetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.2]octan-2-yl]propyl]urea

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(=O)C1=CC(=CC=C1)NC(=O)NCCCN2CC3(CCC2CC3)CC4=CC=C(C=C4)F

>  <Isomeric SMILES>
CC(=O)C1=CC(=CC=C1)NC(=O)NCCCN2CC3(CCC2CC3)CC4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C26H32FN3O2/c1-19(31)21-4-2-5-23(16-21)29-25(32)28-14-3-15-30-18-26(12-10-24(30)11-13-26)17-20-6-8-22(27)9-7-20/h2,4-9,16,24H,3,10-15,17-18H2,1H3,(H2,28,29,32)

>  <InChI Key>
BOIFMURGRAHYDS-UHFFFAOYSA-N

