
 CHEMBL3618199

 70 74  0  0  0  0  0  0  0  0999 V2000
   10.4696   11.1091    4.5352 C   0  0  0  0  0
   10.9912    9.4224    4.6803 S   0  0  0  0  0
   12.2231    9.2541    3.9347 O   0  0  0  0  0
   10.9173    9.0619    6.0859 O   0  0  0  0  0
    9.7462    8.4933    3.8217 C   0  0  0  0  0
    9.0349    7.4928    4.4882 C   0  0  0  0  0
    8.1073    6.7252    3.7811 C   0  0  0  0  0
    7.8961    6.9536    2.4192 C   0  0  0  0  0
    8.5667    8.0000    1.7745 C   0  0  0  0  0
    9.5172    8.7523    2.4674 C   0  0  0  0  0
    6.9743    6.1356    1.8069 O   0  0  0  0  0
    7.1513    5.7756    0.4884 C   0  0  0  0  0
    8.3984    5.5182   -0.0941 C   0  0  0  0  0
    8.4975    5.2351   -1.4627 C   0  0  0  0  0
    7.3245    5.0814   -2.2028 C   0  0  0  0  0
    6.0726    5.2408   -1.5995 C   0  0  0  0  0
    5.9863    5.6283   -0.2629 C   0  0  0  0  0
    4.9878    5.0893   -2.4338 O   0  0  0  0  0
    3.8031    4.6119   -1.9261 C   0  0  0  0  0
    2.6399    5.2049   -2.4253 C   0  0  0  0  0
    1.3903    4.7636   -1.9913 C   0  0  0  0  0
    1.3154    3.7250   -1.0701 C   0  0  0  0  0
    2.4657    3.1067   -0.5899 C   0  0  0  0  0
    3.7174    3.5395   -1.0318 C   0  0  0  0  0
    0.1160    3.3065   -0.6459 F   0  0  0  0  0
    9.7985    5.1878   -2.0158 N   0  0  0  0  0
   10.1331    5.1935   -3.3533 C   0  0  0  0  0
    9.3204    5.0666   -4.2665 O   0  0  0  0  0
   11.4800    5.4584   -3.6305 N   0  0  0  0  0
   11.7748    5.9767   -4.9642 C   0  0  0  0  0
   11.7009    7.5057   -4.9104 C   0  0  0  0  0
   12.6548    8.0998   -3.8385 C   0  0  0  0  0
   12.4935    7.3562   -2.4855 C   0  0  0  0  0
   12.5062    5.8391   -2.6671 C   0  0  0  0  0
   12.4911    9.6149   -3.6119 C   0  0  0  0  0
   13.3711   10.2988   -2.7438 C   0  0  0  0  0
   13.2285   11.6666   -2.4926 C   0  0  0  0  0
   12.1981   12.3701   -3.0972 C   0  0  0  0  0
   11.3160   11.7331   -3.9559 C   0  0  0  0  0
   11.4651   10.3666   -4.2166 C   0  0  0  0  0
   12.0501   13.6770   -2.8451 F   0  0  0  0  0
   13.9912    7.8332   -4.3006 O   0  0  0  0  0
    9.4747   11.2148    4.9702 H   0  0  0  0  0
   10.4672   11.3976    3.4830 H   0  0  0  0  0
   11.1825   11.7306    5.0812 H   0  0  0  0  0
    9.2064    7.2889    5.5431 H   0  0  0  0  0
    7.5574    5.9368    4.2900 H   0  0  0  0  0
    8.3741    8.2257    0.7291 H   0  0  0  0  0
   10.0795    9.5185    1.9393 H   0  0  0  0  0
    9.2975    5.5926    0.5109 H   0  0  0  0  0
    7.3461    4.8308   -3.2588 H   0  0  0  0  0
    5.0244    5.8261    0.2007 H   0  0  0  0  0
    2.7109    6.0093   -3.1528 H   0  0  0  0  0
    0.4799    5.2185   -2.3675 H   0  0  0  0  0
    2.3797    2.2880    0.1172 H   0  0  0  0  0
    4.6127    3.0357   -0.6781 H   0  0  0  0  0
   10.5469    5.2834   -1.3543 H   0  0  0  0  0
   11.0655    5.5953   -5.7064 H   0  0  0  0  0
   12.7710    5.6337   -5.2658 H   0  0  0  0  0
   11.9431    7.9051   -5.9031 H   0  0  0  0  0
   10.6619    7.7772   -4.6835 H   0  0  0  0  0
   13.3109    7.6142   -1.8013 H   0  0  0  0  0
   11.5541    7.6589   -2.0054 H   0  0  0  0  0
   13.4757    5.5033   -3.0559 H   0  0  0  0  0
   12.3738    5.3291   -1.7107 H   0  0  0  0  0
   14.1804    9.7685   -2.2442 H   0  0  0  0  0
   13.9108   12.1835   -1.8250 H   0  0  0  0  0
   10.5129   12.2994   -4.4181 H   0  0  0  0  0
   10.7493    9.9134   -4.8978 H   0  0  0  0  0
   14.5225    8.6433   -4.2281 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  2  5  1  0  0  0
  2  4  2  0  0  0
  2  3  2  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
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  7  8  2  0  0  0
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  8 11  1  0  0  0
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 27 28  2  0  0  0
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 31 32  1  0  0  0
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 32 33  1  0  0  0
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 34 64  1  0  0  0
 34 65  1  0  0  0
 35 36  2  0  0  0
 35 40  1  0  0  0
 36 37  1  0  0  0
 36 66  1  0  0  0
 37 38  2  0  0  0
 37 67  1  0  0  0
 38 39  1  0  0  0
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 40 69  1  0  0  0
 42 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3618199

>  <PubChem CID>
90309054

>  <Formula>
C31H28F2N2O6S

>  <Molecular Weight>
594.630000

>  <IUPAC Name>
N-[3-(4-fluorophenoxy)-5-(4-methylsulfonylphenoxy)phenyl]-4-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxamide

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CS(=O)(=O)C1=CC=C(C=C1)OC2=CC(=CC(=C2)OC3=CC=C(C=C3)F)NC(=O)N4CCC(CC4)(C5=CC=C(C=C5)F)O

>  <Isomeric SMILES>
CS(=O)(=O)C1=CC=C(C=C1)OC2=CC(=CC(=C2)OC3=CC=C(C=C3)F)NC(=O)N4CCC(CC4)(C5=CC=C(C=C5)F)O

>  <InChI Std. ID>
InChI=1S/C31H28F2N2O6S/c1-42(38,39)29-12-10-26(11-13-29)41-28-19-24(18-27(20-28)40-25-8-6-23(33)7-9-25)34-30(36)35-16-14-31(37,15-17-35)21-2-4-22(32)5-3-21/h2-13,18-20,37H,14-17H2,1H3,(H,34,36)

>  <InChI Key>
HKSAIBRUMCUWLA-UHFFFAOYSA-N

