
 CHEMBL220801

 67 69  0  0  0  0  0  0  0  0999 V2000
    1.7017    6.1146    7.0860 C   0  0  0  0  0
    0.2690    5.7534    7.3777 C   0  0  0  0  0
   -0.1830    5.7746    8.5210 O   0  0  0  0  0
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   -1.2065    5.3152    3.9025 C   0  0  0  0  0
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   -2.5524    4.0946    5.5170 C   0  0  0  0  0
   -1.7078    4.5147    6.5405 C   0  0  0  0  0
   -1.0541    5.6994    2.5556 N   0  0  0  0  0
   -0.1503    6.5774    2.0204 C   0  0  0  0  0
    0.7816    7.1121    2.6101 O   0  0  0  0  0
   -0.3495    6.8983    0.7077 N   0  0  0  0  0
   -1.4370    6.5706   -0.2016 C   0  0  0  0  0
   -2.6045    7.5603   -0.1327 C   0  0  0  0  0
   -3.2976    7.5926    1.2349 C   0  0  0  0  0
   -4.5380    8.5152    1.2899 C   0  0  0  0  0
   -5.2035    8.4422    2.6835 C   0  0  0  0  0
   -4.4156    9.1840    3.7797 C   0  0  0  0  0
   -4.0585   10.5987    3.2972 C   0  0  0  0  0
   -3.4197   10.5916    1.9102 C   0  0  0  0  0
   -4.2200    9.9033    0.8825 N   0  0  0  0  0
   -5.4555   10.6344    0.5044 C   0  0  0  0  0
   -5.1850   12.0078   -0.1299 C   0  0  0  0  0
   -4.2108   11.8858   -1.1630 O   0  0  0  0  0
   -5.1931    9.2855    5.1082 C   0  0  0  0  0
   -5.5108    7.9585    5.7536 C   0  0  0  0  0
   -4.5970    7.3540    6.6286 C   0  0  0  0  0
   -4.9063    6.1364    7.2365 C   0  0  0  0  0
   -6.1122    5.5099    6.9487 C   0  0  0  0  0
   -7.0279    6.0889    6.0803 C   0  0  0  0  0
   -6.7319    7.3171    5.4896 C   0  0  0  0  0
   -6.3946    4.3281    7.5128 F   0  0  0  0  0
    1.7592    7.0130    6.4681 H   0  0  0  0  0
    2.2045    5.2739    6.5999 H   0  0  0  0  0
    2.2183    6.3191    8.0291 H   0  0  0  0  0
    0.4882    6.3682    4.7174 H   0  0  0  0  0
   -2.9863    4.1663    3.4257 H   0  0  0  0  0
   -3.4143    3.4713    5.7439 H   0  0  0  0  0
   -1.9110    4.2095    7.5655 H   0  0  0  0  0
   -1.7180    5.3051    1.9141 H   0  0  0  0  0
    0.3168    7.5957    0.3942 H   0  0  0  0  0
   -1.7815    5.5473   -0.0269 H   0  0  0  0  0
   -1.0092    6.5961   -1.2100 H   0  0  0  0  0
   -3.3380    7.2820   -0.8996 H   0  0  0  0  0
   -2.2358    8.5605   -0.3882 H   0  0  0  0  0
   -2.5776    7.8963    1.9992 H   0  0  0  0  0
   -3.6168    6.5738    1.4890 H   0  0  0  0  0
   -5.2471    8.0908    0.5656 H   0  0  0  0  0
   -5.3247    7.3883    2.9615 H   0  0  0  0  0
   -6.2169    8.8581    2.6209 H   0  0  0  0  0
   -3.4815    8.6378    3.9671 H   0  0  0  0  0
   -4.9552   11.2307    3.2859 H   0  0  0  0  0
   -3.3633   11.0636    4.0072 H   0  0  0  0  0
   -3.1956   11.6194    1.6061 H   0  0  0  0  0
   -2.4339   10.1148    1.9738 H   0  0  0  0  0
   -6.1493   10.7517    1.3432 H   0  0  0  0  0
   -5.9699   10.0382   -0.2608 H   0  0  0  0  0
   -4.8247   12.7304    0.6083 H   0  0  0  0  0
   -6.1032   12.4092   -0.5697 H   0  0  0  0  0
   -3.6093   11.1767   -0.8585 H   0  0  0  0  0
   -6.1265    9.8438    4.9574 H   0  0  0  0  0
   -4.6119    9.8838    5.8235 H   0  0  0  0  0
   -3.6440    7.8300    6.8515 H   0  0  0  0  0
   -4.2107    5.6726    7.9285 H   0  0  0  0  0
   -7.9666    5.5856    5.8738 H   0  0  0  0  0
   -7.4570    7.7722    4.8189 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  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 37  1  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  8 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 18 19  1  0  0  0
 18 50  1  0  0  0
 18 51  1  0  0  0
 19 20  1  0  0  0
 19 26  1  0  0  0
 19 52  1  0  0  0
 20 21  1  0  0  0
 20 53  1  0  0  0
 20 54  1  0  0  0
 21 22  1  0  0  0
 21 55  1  0  0  0
 21 56  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 57  1  0  0  0
 23 58  1  0  0  0
 24 25  1  0  0  0
 24 59  1  0  0  0
 24 60  1  0  0  0
 25 61  1  0  0  0
 26 27  1  0  0  0
 26 62  1  0  0  0
 26 63  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 64  1  0  0  0
 29 30  2  0  0  0
 29 65  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 66  1  0  0  0
 32 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL220801

>  <PubChem CID>
22966050

>  <Formula>
C26H34FN3O3

>  <Molecular Weight>
455.574000

>  <IUPAC Name>
1-(3-acetylphenyl)-3-[3-[(2S,4R)-4-[(4-fluorophenyl)methyl]-1-(2-hydroxyethyl)piperidin-2-yl]propyl]urea

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(=O)C1=CC(=CC=C1)NC(=O)NCCCC2CC(CCN2CCO)CC3=CC=C(C=C3)F

>  <Isomeric SMILES>
CC(=O)C1=CC(=CC=C1)NC(=O)NCCC[C@H]2C[C@@H](CCN2CCO)CC3=CC=C(C=C3)F

>  <InChI Std. ID>
InChI=1S/C26H34FN3O3/c1-19(32)22-4-2-5-24(18-22)29-26(33)28-12-3-6-25-17-21(11-13-30(25)14-15-31)16-20-7-9-23(27)10-8-20/h2,4-5,7-10,18,21,25,31H,3,6,11-17H2,1H3,(H2,28,29,33)/t21-,25-/m0/s1

>  <InChI Key>
AEEJHYWVYVJIRH-OFVILXPXSA-N

