
 CHEMBL3982208

 70 73  0  0  0  0  0  0  0  0999 V2000
   13.1317    6.4695   -4.5427 C   0  0  0  0  0
   13.5699    5.9948   -3.1589 C   0  0  0  0  0
   14.7497    6.8429   -2.6834 C   0  0  0  0  0
   12.5233    6.1843   -2.2009 O   0  0  0  0  0
   11.6142    5.1838   -2.0003 C   0  0  0  0  0
   10.8469    5.3259   -0.8396 C   0  0  0  0  0
    9.8352    4.4122   -0.5344 C   0  0  0  0  0
    9.5851    3.3448   -1.4014 C   0  0  0  0  0
   10.3390    3.1970   -2.5674 C   0  0  0  0  0
   11.3632    4.1092   -2.8558 C   0  0  0  0  0
    8.1946    2.2696   -1.0919 S   0  0  0  0  0
    7.3745    2.9161   -0.0871 O   0  0  0  0  0
    7.6435    1.8890   -2.3747 O   0  0  0  0  0
    8.8711    0.8927   -0.3725 N   0  0  0  0  0
    9.6157    1.1110    0.9056 C   0  0  0  0  0
    9.9113   -0.2269    1.6108 C   0  0  0  0  0
   10.6143   -1.1357    0.6743 N   0  0  0  0  0
    9.8122   -1.4156   -0.5315 C   0  0  0  0  0
    9.5500   -0.0859   -1.2748 C   0  0  0  0  0
   11.3149   -2.1716    1.2875 C   0  0  0  0  0
   12.4882   -1.8436    1.9880 C   0  0  0  0  0
   13.2835   -2.8087    2.6210 C   0  0  0  0  0
   12.8844   -4.1559    2.5733 C   0  0  0  0  0
   11.7196   -4.4951    1.8631 C   0  0  0  0  0
   10.9477   -3.5149    1.2263 C   0  0  0  0  0
   13.6203   -5.2802    3.2491 C   0  0  0  0  0
   13.4360   -6.4247    2.8418 O   0  0  0  0  0
   14.4060   -4.9180    4.3238 N   0  0  0  0  0
   15.1556   -5.7417    5.1845 C   0  0  0  0  0
   15.2846   -7.1218    5.0332 C   0  0  0  0  0
   16.0486   -7.8633    5.9412 C   0  0  0  0  0
   16.6799   -7.2321    7.0113 C   0  0  0  0  0
   16.5562   -5.8552    7.1709 C   0  0  0  0  0
   15.8037   -5.1137    6.2573 C   0  0  0  0  0
   14.4419   -2.5022    3.2891 O   0  0  0  0  0
   14.9199   -1.1610    3.2087 C   0  0  0  0  0
   16.2453   -1.0450    3.9331 C   0  0  0  0  0
   16.9621   -1.9506    4.3250 O   0  0  0  0  0
   16.6002    0.2414    4.1416 O   0  0  0  0  0
   12.2428    5.9376   -4.8927 H   0  0  0  0  0
   13.9305    6.3199   -5.2762 H   0  0  0  0  0
   12.8679    7.5327   -4.5276 H   0  0  0  0  0
   13.8983    4.9489   -3.1840 H   0  0  0  0  0
   14.4790    7.9048   -2.6437 H   0  0  0  0  0
   15.6144    6.7291   -3.3443 H   0  0  0  0  0
   15.0439    6.5581   -1.6675 H   0  0  0  0  0
   11.0268    6.1703   -0.1769 H   0  0  0  0  0
    9.2331    4.5622    0.3591 H   0  0  0  0  0
   10.1195    2.3979   -3.2711 H   0  0  0  0  0
   11.9183    3.9742   -3.7777 H   0  0  0  0  0
    9.0311    1.7414    1.5829 H   0  0  0  0  0
   10.5646    1.6152    0.6876 H   0  0  0  0  0
   10.5111   -0.0187    2.5047 H   0  0  0  0  0
    8.9736   -0.6922    1.9420 H   0  0  0  0  0
   10.3474   -2.0926   -1.2077 H   0  0  0  0  0
    8.8589   -1.8851   -0.2549 H   0  0  0  0  0
   10.4999    0.3345   -1.6223 H   0  0  0  0  0
    8.9185   -0.3007   -2.1425 H   0  0  0  0  0
   12.7704   -0.7954    1.9927 H   0  0  0  0  0
   11.3981   -5.5349    1.8123 H   0  0  0  0  0
   10.0468   -3.8268    0.7052 H   0  0  0  0  0
   14.4690   -3.9231    4.5103 H   0  0  0  0  0
   14.8120   -7.6488    4.2107 H   0  0  0  0  0
   16.1491   -8.9371    5.8069 H   0  0  0  0  0
   17.2694   -7.8124    7.7157 H   0  0  0  0  0
   17.0461   -5.3558    8.0023 H   0  0  0  0  0
   15.7275   -4.0384    6.3975 H   0  0  0  0  0
   14.2121   -0.4896    3.7071 H   0  0  0  0  0
   15.0895   -0.8726    2.1647 H   0  0  0  0  0
   17.4511    0.1756    4.6264 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 43  1  0  0  0
  3 44  1  0  0  0
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  4  5  1  0  0  0
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  6  7  1  0  0  0
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  8 11  1  0  0  0
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  9 49  1  0  0  0
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 31 32  2  0  0  0
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 32 33  1  0  0  0
 32 65  1  0  0  0
 33 34  2  0  0  0
 33 66  1  0  0  0
 34 67  1  0  0  0
 35 36  1  0  0  0
 36 37  1  0  0  0
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 37 38  2  0  0  0
 39 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3982208

>  <PubChem CID>
134157343

>  <Formula>
C28H31N3O7S

>  <Molecular Weight>
553.630000

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

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C)OC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C3=CC(=C(C=C3)C(=O)NC4=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)C(=O)NC4=CC=CC=C4)OCC(=O)O

>  <InChI Std. ID>
InChI=1S/C28H31N3O7S/c1-20(2)38-23-9-11-24(12-10-23)39(35,36)31-16-14-30(15-17-31)22-8-13-25(26(18-22)37-19-27(32)33)28(34)29-21-6-4-3-5-7-21/h3-13,18,20H,14-17,19H2,1-2H3,(H,29,34)(H,32,33)

>  <InChI Key>
BEXZZKBRANZIJB-UHFFFAOYSA-N

