
 CHEMBL3898628

 56 58  0  0  0  0  0  0  0  0999 V2000
   13.4856    4.5211   -6.6534 C   0  0  0  0  0
   12.5282    3.3506   -6.4515 C   0  0  0  0  0
   12.7837    2.2627   -7.4878 C   0  0  0  0  0
   12.7911    2.8054   -5.1516 O   0  0  0  0  0
   11.7484    2.7441   -4.2718 C   0  0  0  0  0
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    9.7915    2.5958   -2.2822 C   0  0  0  0  0
    9.4416    2.4159   -3.6263 C   0  0  0  0  0
   10.4239    2.4808   -4.6190 C   0  0  0  0  0
    8.5278    2.4956   -1.0296 S   0  0  0  0  0
    8.6888    3.6316   -0.1518 O   0  0  0  0  0
    7.2742    2.2505   -1.7140 O   0  0  0  0  0
    8.8913    1.0852   -0.1706 N   0  0  0  0  0
    9.8772    1.1634    0.9492 C   0  0  0  0  0
    9.7839   -0.1017    1.8372 C   0  0  0  0  0
    9.9694   -1.3150    1.0019 N   0  0  0  0  0
    8.9679   -1.3994   -0.0837 C   0  0  0  0  0
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   10.2372   -2.4929    1.7260 C   0  0  0  0  0
   11.5085   -2.7419    2.2943 C   0  0  0  0  0
   11.7784   -3.9388    2.9677 C   0  0  0  0  0
   10.7936   -4.9192    3.0736 C   0  0  0  0  0
    9.5378   -4.7109    2.5114 C   0  0  0  0  0
    9.2591   -3.4974    1.8760 C   0  0  0  0  0
    8.6361   -5.7251    2.6845 O   0  0  0  0  0
    7.7263   -5.9640    1.6160 C   0  0  0  0  0
    8.3271   -6.6468    0.3932 C   0  0  0  0  0
    9.4458   -7.1143    0.2666 O   0  0  0  0  0
    7.4398   -6.7327   -0.6238 O   0  0  0  0  0
   12.8202   -1.6190    2.1318 Cl  0  0  0  0  0
   13.3030    5.2931   -5.8980 H   0  0  0  0  0
   13.3631    4.9689   -7.6444 H   0  0  0  0  0
   14.5278    4.2048   -6.5351 H   0  0  0  0  0
   11.5082    3.7359   -6.5609 H   0  0  0  0  0
   13.8061    1.8761   -7.4077 H   0  0  0  0  0
   12.6319    2.6383   -8.5044 H   0  0  0  0  0
   12.1129    1.4122   -7.3268 H   0  0  0  0  0
   13.1299    3.0902   -2.6566 H   0  0  0  0  0
   11.3971    3.0194   -0.8919 H   0  0  0  0  0
    8.4094    2.2223   -3.9127 H   0  0  0  0  0
   10.1325    2.3057   -5.6504 H   0  0  0  0  0
    9.6637    2.0346    1.5772 H   0  0  0  0  0
   10.8915    1.2540    0.5486 H   0  0  0  0  0
   10.5343   -0.0266    2.6313 H   0  0  0  0  0
    8.7992   -0.1411    2.3224 H   0  0  0  0  0
    9.1489   -2.2869   -0.7015 H   0  0  0  0  0
    7.9548   -1.4620    0.3335 H   0  0  0  0  0
   10.0366   -0.1385   -1.4769 H   0  0  0  0  0
    8.2792   -0.2210   -1.7481 H   0  0  0  0  0
   12.7621   -4.1222    3.3920 H   0  0  0  0  0
   11.0136   -5.8564    3.5793 H   0  0  0  0  0
    8.2566   -3.3056    1.5161 H   0  0  0  0  0
    7.1978   -5.0567    1.3100 H   0  0  0  0  0
    6.9673   -6.6489    2.0084 H   0  0  0  0  0
    7.9329   -7.2152   -1.3217 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 33  1  0  0  0
  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
 10 42  1  0  0  0
 11 14  1  0  0  0
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 11 12  2  0  0  0
 14 19  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3898628

>  <PubChem CID>
134133522

>  <Formula>
C21H25ClN2O6S

>  <Molecular Weight>
468.949000

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

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C21H25ClN2O6S/c1-15(2)30-16-3-6-18(7-4-16)31(27,28)24-11-9-23(10-12-24)20-13-17(5-8-19(20)22)29-14-21(25)26/h3-8,13,15H,9-12,14H2,1-2H3,(H,25,26)

>  <InChI Key>
BSJPDPZOEYWQBO-UHFFFAOYSA-N

