
 SCHEMBL1106954

 56 58  0  0  0  0  0  0  0  0999 V2000
   15.3440    5.0052   -2.5445 C   0  0  0  0  0
   14.0179    5.7430   -2.6879 C   0  0  0  0  0
   14.1798    6.9834   -3.5604 C   0  0  0  0  0
   13.0887    4.8735   -3.3416 O   0  0  0  0  0
   12.0341    4.3390   -2.6598 C   0  0  0  0  0
   11.2113    3.5101   -3.4355 C   0  0  0  0  0
   10.0789    2.8973   -2.8891 C   0  0  0  0  0
    9.7735    3.1086   -1.5455 C   0  0  0  0  0
   10.5720    3.9506   -0.7669 C   0  0  0  0  0
   11.7083    4.5505   -1.3208 C   0  0  0  0  0
    8.3100    2.3904   -0.8281 S   0  0  0  0  0
    7.9076    3.2445    0.2688 O   0  0  0  0  0
    7.3955    2.0818   -1.9081 O   0  0  0  0  0
    8.8581    0.9281   -0.1675 N   0  0  0  0  0
    9.8568    1.0294    0.9417 C   0  0  0  0  0
   10.0318   -0.3258    1.6561 C   0  0  0  0  0
   10.3721   -1.3801    0.6698 N   0  0  0  0  0
    9.3515   -1.5024   -0.3931 C   0  0  0  0  0
    9.2100   -0.1559   -1.1338 C   0  0  0  0  0
   10.8717   -2.5530    1.2471 C   0  0  0  0  0
   12.1656   -2.5226    1.8003 C   0  0  0  0  0
   12.7795   -3.6648    2.3311 C   0  0  0  0  0
   12.0516   -4.8599    2.3537 C   0  0  0  0  0
   10.7570   -4.9101    1.8324 C   0  0  0  0  0
   10.1789   -3.7664    1.2730 C   0  0  0  0  0
   12.7813   -6.4598    3.0721 Br  0  0  0  0  0
   14.0619   -3.6967    2.8175 O   0  0  0  0  0
   14.8471   -2.5212    2.6680 C   0  0  0  0  0
   16.3236   -2.8000    2.8691 C   0  0  0  0  0
   16.8610   -3.8458    3.1931 O   0  0  0  0  0
   17.0772   -1.7042    2.6181 O   0  0  0  0  0
   15.2116    4.0851   -1.9656 H   0  0  0  0  0
   16.0913    5.6281   -2.0432 H   0  0  0  0  0
   15.7375    4.7087   -3.5233 H   0  0  0  0  0
   13.6904    6.0843   -1.7049 H   0  0  0  0  0
   14.5361    6.7212   -4.5622 H   0  0  0  0  0
   14.8819    7.6930   -3.1115 H   0  0  0  0  0
   13.2139    7.4843   -3.6884 H   0  0  0  0  0
   11.4523    3.3510   -4.4852 H   0  0  0  0  0
    9.4451    2.2760   -3.5174 H   0  0  0  0  0
   10.3160    4.1534    0.2711 H   0  0  0  0  0
   12.2960    5.1837   -0.6677 H   0  0  0  0  0
    9.5319    1.7708    1.6783 H   0  0  0  0  0
   10.8243    1.3414    0.5318 H   0  0  0  0  0
   10.8190   -0.2115    2.4109 H   0  0  0  0  0
    9.1047   -0.5953    2.1781 H   0  0  0  0  0
    9.6454   -2.2677   -1.1214 H   0  0  0  0  0
    8.3835   -1.7856    0.0400 H   0  0  0  0  0
   10.1522    0.0909   -1.6360 H   0  0  0  0  0
    8.4247   -0.2609   -1.8886 H   0  0  0  0  0
   12.6903   -1.5737    1.7625 H   0  0  0  0  0
   10.1909   -5.8382    1.8478 H   0  0  0  0  0
    9.1717   -3.8452    0.8747 H   0  0  0  0  0
   14.5385   -1.7870    3.4207 H   0  0  0  0  0
   14.7591   -2.1169    1.6533 H   0  0  0  0  0
   17.9969   -2.0241    2.7375 H   0  0  0  0  0
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  1 34  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  3 38  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 39  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 41  1  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL1106954

>  <PubChem CID>
59232290

>  <Formula>
C21H25BrN2O6S

>  <Molecular Weight>
513.403000

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

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C21H25BrN2O6S/c1-15(2)30-17-4-6-18(7-5-17)31(27,28)24-11-9-23(10-12-24)16-3-8-19(22)20(13-16)29-14-21(25)26/h3-8,13,15H,9-12,14H2,1-2H3,(H,25,26)

>  <InChI Key>
BBJFHAALTDEVGR-UHFFFAOYSA-N

