
 CHEMBL3969111

 70 73  0  0  0  0  0  0  0  0999 V2000
   14.2536    6.2224   -3.2101 C   0  0  0  0  0
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    6.8368   -5.4710    1.4250 O   0  0  0  0  0
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   13.6245    4.6664   -4.5723 H   0  0  0  0  0
   16.4173    4.5219   -3.3395 H   0  0  0  0  0
   16.0272    5.0368   -4.9976 H   0  0  0  0  0
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    8.9232    1.8324    1.5226 H   0  0  0  0  0
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    8.5012   -1.9675   -1.5629 H   0  0  0  0  0
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   11.2374   -4.6680    2.6534 H   0  0  0  0  0
   11.1167   -2.4660    1.6489 H   0  0  0  0  0
   11.3025   -6.7143    2.9680 H   0  0  0  0  0
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    6.8977   -6.0209    3.4474 H   0  0  0  0  0
    6.9083   -7.3591    2.2225 H   0  0  0  0  0
    3.6856   -7.4227    3.5106 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3969111

>  <PubChem CID>
134153775

>  <Formula>
C28H32N2O7S

>  <Molecular Weight>
540.631000

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

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C)OC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C3=CC(=C(C=C3)OCC4=CC=CC=C4)OCC(=O)O

>  <Isomeric SMILES>
CC(C)OC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C3=CC(=C(C=C3)OCC4=CC=CC=C4)OCC(=O)O

>  <InChI Std. ID>
InChI=1S/C28H32N2O7S/c1-21(2)37-24-9-11-25(12-10-24)38(33,34)30-16-14-29(15-17-30)23-8-13-26(27(18-23)36-20-28(31)32)35-19-22-6-4-3-5-7-22/h3-13,18,21H,14-17,19-20H2,1-2H3,(H,31,32)

>  <InChI Key>
BERKVDZPYQRXTQ-UHFFFAOYSA-N

