
 CHEMBL126520

 69 72  0  0  0  0  0  0  0  0999 V2000
    8.3505    1.5085    5.6372 C   0  0  0  0  0
    8.5746    2.9024    5.4578 O   0  0  0  0  0
    8.2584    3.4000    4.2230 C   0  0  0  0  0
    7.9287    4.7544    4.1977 C   0  0  0  0  0
    7.5951    5.3734    2.9950 C   0  0  0  0  0
    7.6047    4.6395    1.8076 C   0  0  0  0  0
    7.9519    3.2841    1.8097 C   0  0  0  0  0
    8.2871    2.6734    3.0287 C   0  0  0  0  0
    7.9796    2.6244    0.5581 N   0  0  0  0  0
    8.1638    1.2709    0.3418 C   0  0  0  0  0
    8.1861    0.4155    1.2191 O   0  0  0  0  0
    8.3714    1.0120   -1.0175 N   0  0  0  0  0
    8.6733   -0.2918   -1.4846 C   0  0  0  0  0
    9.6968   -0.5069   -2.4291 C   0  0  0  0  0
   10.1118   -1.8363   -2.6626 C   0  0  0  0  0
    9.4926   -2.9110   -2.0158 C   0  0  0  0  0
    8.3879   -2.6934   -1.2007 C   0  0  0  0  0
    7.9897   -1.3884   -0.9337 C   0  0  0  0  0
   10.0943   -4.2573   -1.9911 C   0  0  0  0  0
    9.4728   -5.2964   -1.8762 O   0  0  0  0  0
   11.4258   -4.0780   -1.7956 O   0  0  0  0  0
   11.9987   -5.0566   -0.9369 C   0  0  0  0  0
   10.4665    0.5965   -3.1309 C   0  0  0  0  0
    9.8543    1.0541   -4.3938 N   0  0  0  0  0
   10.5429    2.2439   -4.9274 C   0  0  0  0  0
   11.9600    1.9646   -5.4386 C   0  0  0  0  0
   12.0220    0.8183   -6.4665 C   0  0  0  0  0
   11.1914   -0.3821   -5.9797 C   0  0  0  0  0
    9.8111    0.0222   -5.4458 C   0  0  0  0  0
   11.5811    1.2363   -7.8866 C   0  0  0  0  0
   12.3842    2.3689   -8.4876 C   0  0  0  0  0
   11.7281    3.5237   -8.9439 C   0  0  0  0  0
   12.4573    4.5853   -9.4796 C   0  0  0  0  0
   13.8405    4.4939   -9.5650 C   0  0  0  0  0
   14.5084    3.3533   -9.1368 C   0  0  0  0  0
   13.7807    2.2867   -8.6064 C   0  0  0  0  0
   14.5402    5.5179  -10.0682 F   0  0  0  0  0
    9.0891    0.9130    5.0927 H   0  0  0  0  0
    7.3301    1.2303    5.3525 H   0  0  0  0  0
    8.4714    1.2859    6.7034 H   0  0  0  0  0
    7.9253    5.3250    5.1229 H   0  0  0  0  0
    7.3299    6.4267    2.9848 H   0  0  0  0  0
    7.3433    5.1448    0.8832 H   0  0  0  0  0
    8.6006    1.6357    3.0495 H   0  0  0  0  0
    7.7096    3.1662   -0.2457 H   0  0  0  0  0
    8.7609    1.7808   -1.5413 H   0  0  0  0  0
   10.9677   -2.0335   -3.3037 H   0  0  0  0  0
    7.8961   -3.5234   -0.6963 H   0  0  0  0  0
    7.1675   -1.2362   -0.2362 H   0  0  0  0  0
   13.0377   -4.7655   -0.7375 H   0  0  0  0  0
   11.9870   -6.0481   -1.4011 H   0  0  0  0  0
   11.4650   -5.0650    0.0258 H   0  0  0  0  0
   11.5023    0.2645   -3.2763 H   0  0  0  0  0
   10.5575    1.4453   -2.4428 H   0  0  0  0  0
   10.5758    3.0302   -4.1620 H   0  0  0  0  0
    9.9392    2.6642   -5.7436 H   0  0  0  0  0
   12.3824    2.8875   -5.8489 H   0  0  0  0  0
   12.6044    1.7057   -4.5895 H   0  0  0  0  0
   13.0665    0.4855   -6.5271 H   0  0  0  0  0
   11.0685   -1.1135   -6.7879 H   0  0  0  0  0
   11.7550   -0.9002   -5.1953 H   0  0  0  0  0
    9.2021    0.4023   -6.2764 H   0  0  0  0  0
    9.2701   -0.8653   -5.1031 H   0  0  0  0  0
   10.5163    1.5009   -7.8856 H   0  0  0  0  0
   11.6750    0.3767   -8.5655 H   0  0  0  0  0
   10.6456    3.6045   -8.8800 H   0  0  0  0  0
   11.9561    5.4817   -9.8280 H   0  0  0  0  0
   15.5898    3.3017   -9.2176 H   0  0  0  0  0
   14.3136    1.3965   -8.2821 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  5  6  2  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 44  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 46  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 23  1  0  0  0
 15 16  2  0  0  0
 15 47  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 48  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
 22 50  1  0  0  0
 22 51  1  0  0  0
 22 52  1  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
 23 54  1  0  0  0
 24 29  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 55  1  0  0  0
 25 56  1  0  0  0
 26 27  1  0  0  0
 26 57  1  0  0  0
 26 58  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 27 59  1  0  0  0
 28 29  1  0  0  0
 28 60  1  0  0  0
 28 61  1  0  0  0
 29 62  1  0  0  0
 29 63  1  0  0  0
 30 31  1  0  0  0
 30 64  1  0  0  0
 30 65  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 66  1  0  0  0
 33 34  2  0  0  0
 33 67  1  0  0  0
 34 35  1  0  0  0
 34 37  1  0  0  0
 35 36  2  0  0  0
 35 68  1  0  0  0
 36 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL126520

>  <PubChem CID>
10983980

>  <Formula>
C29H32FN3O4

>  <Molecular Weight>
505.590000

>  <IUPAC Name>
methyl 3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-[(3-methoxyphenyl)carbamoylamino]benzoate

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=CC(=C1)NC(=O)NC2=C(C=C(C=C2)C(=O)OC)CN3CCC(CC3)CC4=CC=C(C=C4)F

>  <Isomeric SMILES>
COC1=CC=CC(=C1)NC(=O)NC2=C(C=C(C=C2)C(=O)OC)CN3CCC(CC3)CC4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C29H32FN3O4/c1-36-26-5-3-4-25(18-26)31-29(35)32-27-11-8-22(28(34)37-2)17-23(27)19-33-14-12-21(13-15-33)16-20-6-9-24(30)10-7-20/h3-11,17-18,21H,12-16,19H2,1-2H3,(H2,31,32,35)

>  <InChI Key>
AZNIXHOAQCCYOH-UHFFFAOYSA-N

