
 CHEMBL3926982

 56 58  0  0  0  0  0  0  0  0999 V2000
   14.6322    5.9163   -0.9249 C   0  0  0  0  0
   13.6499    6.4792   -1.9483 C   0  0  0  0  0
   14.3697    7.4444   -2.8881 C   0  0  0  0  0
   13.1221    5.4138   -2.7498 O   0  0  0  0  0
   12.0313    4.7193   -2.3023 C   0  0  0  0  0
   11.6200    3.6711   -3.1379 C   0  0  0  0  0
   10.5066    2.8850   -2.8163 C   0  0  0  0  0
    9.8060    3.1475   -1.6396 C   0  0  0  0  0
   10.1996    4.2004   -0.8069 C   0  0  0  0  0
   11.3163    4.9745   -1.1335 C   0  0  0  0  0
    8.3235    2.2444   -1.2407 S   0  0  0  0  0
    7.5468    3.0812   -0.3493 O   0  0  0  0  0
    7.7581    1.7526   -2.4791 O   0  0  0  0  0
    8.8664    0.9209   -0.3393 N   0  0  0  0  0
    9.6447    1.2157    0.9024 C   0  0  0  0  0
    9.7419   -0.0305    1.8082 C   0  0  0  0  0
   10.2640   -1.1915    1.0423 N   0  0  0  0  0
    9.4502   -1.4790   -0.1609 C   0  0  0  0  0
    9.4275   -0.2414   -1.0840 C   0  0  0  0  0
   10.6268   -2.2729    1.8560 C   0  0  0  0  0
   11.8241   -2.1879    2.5915 C   0  0  0  0  0
   12.2926   -3.2492    3.3778 C   0  0  0  0  0
   11.5171   -4.4001    3.4796 C   0  0  0  0  0
   10.3247   -4.4949    2.7728 C   0  0  0  0  0
    9.8830   -3.4523    1.9595 C   0  0  0  0  0
    9.5823   -5.6080    2.8634 F   0  0  0  0  0
   11.8944   -5.4282    4.2544 F   0  0  0  0  0
   13.5012   -3.0244    3.9796 O   0  0  0  0  0
   14.2364   -4.1815    4.3641 C   0  0  0  0  0
   15.6962   -3.8002    4.4815 C   0  0  0  0  0
   16.4871   -3.6711    3.5622 O   0  0  0  0  0
   16.0907   -3.5740    5.7520 O   0  0  0  0  0
   14.1449    5.1932   -0.2635 H   0  0  0  0  0
   15.0606    6.7123   -0.3082 H   0  0  0  0  0
   15.4495    5.3821   -1.4226 H   0  0  0  0  0
   12.8567    7.0544   -1.4594 H   0  0  0  0  0
   15.1734    6.9407   -3.4357 H   0  0  0  0  0
   14.7958    8.2887   -2.3363 H   0  0  0  0  0
   13.6731    7.8365   -3.6371 H   0  0  0  0  0
   12.1681    3.4754   -4.0571 H   0  0  0  0  0
   10.1903    2.0954   -3.4935 H   0  0  0  0  0
    9.6336    4.4379    0.0919 H   0  0  0  0  0
   11.5836    5.7762   -0.4535 H   0  0  0  0  0
    9.1677    2.0226    1.4677 H   0  0  0  0  0
   10.6565    1.5337    0.6241 H   0  0  0  0  0
   10.3971    0.2132    2.6533 H   0  0  0  0  0
    8.7494   -0.2714    2.2108 H   0  0  0  0  0
    9.8744   -2.3233   -0.7169 H   0  0  0  0  0
    8.4219   -1.7337    0.1284 H   0  0  0  0  0
   10.4396   -0.0073   -1.4315 H   0  0  0  0  0
    8.8017   -0.4790   -1.9498 H   0  0  0  0  0
   12.4336   -1.2893    2.5104 H   0  0  0  0  0
    8.9447   -3.5845    1.4322 H   0  0  0  0  0
   14.1816   -4.9834    3.6173 H   0  0  0  0  0
   13.8807   -4.5577    5.3298 H   0  0  0  0  0
   17.0291   -3.3048    5.6604 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  1  0  0  0
  2 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 42  1  0  0  0
 10 43  1  0  0  0
 11 14  1  0  0  0
 11 13  2  0  0  0
 11 12  2  0  0  0
 14 19  1  0  0  0
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 15 16  1  0  0  0
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 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 18 49  1  0  0  0
 19 50  1  0  0  0
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 20 25  1  0  0  0
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 23 24  1  0  0  0
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 24 25  2  0  0  0
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 25 53  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3926982

>  <PubChem CID>
16038404

>  <Formula>
C21H24F2N2O6S

>  <Molecular Weight>
470.488000

>  <IUPAC Name>
2-[2,3-difluoro-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C)OC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C3=CC(=C(C(=C3)F)F)OCC(=O)O

>  <Isomeric SMILES>
CC(C)OC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C3=CC(=C(C(=C3)F)F)OCC(=O)O

>  <InChI Std. ID>
InChI=1S/C21H24F2N2O6S/c1-14(2)31-16-3-5-17(6-4-16)32(28,29)25-9-7-24(8-10-25)15-11-18(22)21(23)19(12-15)30-13-20(26)27/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,26,27)

>  <InChI Key>
BJJRJUGQJSTREC-UHFFFAOYSA-N

