
 CHEMBL2164242

 65 67  0  0  0  0  0  0  0  0999 V2000
    2.7580    0.4516   -2.7404 C   0  0  0  0  0
    3.4114    0.2542   -1.3967 C   0  0  0  0  0
    3.3340    1.2282   -0.3745 C   0  0  0  0  0
    3.9625    0.9555    0.8539 C   0  0  0  0  0
    4.6459   -0.2436    1.0683 C   0  0  0  0  0
    4.7286   -1.1960    0.0575 C   0  0  0  0  0
    4.0913   -0.9577   -1.1588 C   0  0  0  0  0
    5.4142   -2.3350    0.3769 O   0  0  0  0  0
    6.1647   -2.9563   -0.6688 C   0  0  0  0  0
    7.4512   -2.1863   -0.9561 C   0  0  0  0  0
    8.2570   -2.8501   -2.0625 C   0  0  0  0  0
    9.8019   -1.9992   -2.3418 S   0  0  0  0  0
    9.5022   -0.6679   -2.8307 O   0  0  0  0  0
   10.6432   -2.2029   -1.1795 O   0  0  0  0  0
   10.5181   -2.9119   -3.6867 C   0  0  0  0  0
    2.6284    2.5102   -0.5491 C   0  0  0  0  0
    1.2391    2.5521   -0.7547 C   0  0  0  0  0
    0.5641    3.7666   -0.9643 C   0  0  0  0  0
    1.2938    4.9610   -0.9198 C   0  0  0  0  0
    2.6693    4.9402   -0.6943 C   0  0  0  0  0
    3.3310    3.7242   -0.5167 C   0  0  0  0  0
   -0.9242    3.7774   -1.2220 C   0  0  0  0  0
   -1.6615    4.0459    0.0055 N   0  0  0  0  0
   -2.0043    5.3389    0.4012 C   0  0  0  0  0
   -2.3090    5.5643    1.7497 C   0  0  0  0  0
   -2.7289    6.8173    2.1929 C   0  0  0  0  0
   -2.8823    7.8858    1.3118 C   0  0  0  0  0
   -2.6294    7.6620   -0.0431 C   0  0  0  0  0
   -2.2105    6.4002   -0.4890 C   0  0  0  0  0
   -3.3613    9.2260    1.7999 C   0  0  0  0  0
   -4.8805    9.3075    1.8149 C   0  0  0  0  0
   -5.3111   10.6660    2.2759 C   0  0  0  0  0
   -5.5049   11.0120    3.4282 O   0  0  0  0  0
   -5.4337   11.5459    1.2642 O   0  0  0  0  0
   -3.0030    6.9834    3.4950 F   0  0  0  0  0
    1.6835    0.2565   -2.6696 H   0  0  0  0  0
    3.1765   -0.2313   -3.4880 H   0  0  0  0  0
    2.9245    1.4658   -3.1165 H   0  0  0  0  0
    3.9172    1.6832    1.6624 H   0  0  0  0  0
    5.1234   -0.4282    2.0272 H   0  0  0  0  0
    4.0933   -1.7090   -1.9410 H   0  0  0  0  0
    5.5682   -3.1219   -1.5713 H   0  0  0  0  0
    6.4274   -3.9558   -0.3019 H   0  0  0  0  0
    8.0433   -2.1177   -0.0350 H   0  0  0  0  0
    7.2216   -1.1506   -1.2327 H   0  0  0  0  0
    7.7029   -2.8352   -3.0064 H   0  0  0  0  0
    8.5002   -3.8857   -1.8051 H   0  0  0  0  0
   10.6523   -3.9500   -3.3777 H   0  0  0  0  0
   11.4853   -2.4642   -3.9246 H   0  0  0  0  0
    9.8538   -2.8467   -4.5502 H   0  0  0  0  0
    0.6768    1.6193   -0.7608 H   0  0  0  0  0
    0.7925    5.9163   -1.0572 H   0  0  0  0  0
    3.2289    5.8715   -0.6610 H   0  0  0  0  0
    4.4080    3.7265   -0.3582 H   0  0  0  0  0
   -1.2287    2.7865   -1.5815 H   0  0  0  0  0
   -1.1633    4.4569   -2.0458 H   0  0  0  0  0
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   -2.2246    4.7645    2.4790 H   0  0  0  0  0
   -2.7698    8.4601   -0.7692 H   0  0  0  0  0
   -2.0650    6.2739   -1.5570 H   0  0  0  0  0
   -2.9428   10.0171    1.1637 H   0  0  0  0  0
   -2.9584    9.4194    2.8026 H   0  0  0  0  0
   -5.3190    8.5624    2.4893 H   0  0  0  0  0
   -5.3081    9.1129    0.8239 H   0  0  0  0  0
   -5.7022   12.3787    1.7070 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  4  5  2  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 10 45  1  0  0  0
 11 12  1  0  0  0
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 12 15  1  0  0  0
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 12 13  2  0  0  0
 15 48  1  0  0  0
 15 49  1  0  0  0
 15 50  1  0  0  0
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 22 55  1  0  0  0
 22 56  1  0  0  0
 23 24  1  0  0  0
 23 57  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 58  1  0  0  0
 26 27  2  0  0  0
 26 35  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 59  1  0  0  0
 29 60  1  0  0  0
 30 31  1  0  0  0
 30 61  1  0  0  0
 30 62  1  0  0  0
 31 32  1  0  0  0
 31 63  1  0  0  0
 31 64  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2164242

>  <PubChem CID>
60195125

>  <Formula>
C27H30FNO5S

>  <Molecular Weight>
499.597000

>  <IUPAC Name>
3-[2-fluoro-4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]phenyl]propanoic acid

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(C=CC(=C1)OCCCS(=O)(=O)C)C2=CC(=CC=C2)CNC3=CC(=C(C=C3)CCC(=O)O)F

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)OCCCS(=O)(=O)C)C2=CC(=CC=C2)CNC3=CC(=C(C=C3)CCC(=O)O)F

>  <InChI Std. ID>
InChI=1S/C27H30FNO5S/c1-19-15-24(34-13-4-14-35(2,32)33)10-11-25(19)22-6-3-5-20(16-22)18-29-23-9-7-21(26(28)17-23)8-12-27(30)31/h3,5-7,9-11,15-17,29H,4,8,12-14,18H2,1-2H3,(H,30,31)

>  <InChI Key>
ODIHLEYTPVYAPY-UHFFFAOYSA-N

