
 CHEMBL3905053

 61 64  0  0  0  0  0  0  0  0999 V2000
   14.0371    2.5810   -4.8256 C   0  0  0  0  0
   13.7548    4.0774   -4.6915 C   0  0  0  0  0
   14.4170    4.8258   -5.8482 C   0  0  0  0  0
   12.3498    4.3459   -4.7855 O   0  0  0  0  0
   11.5422    3.8877   -3.7834 C   0  0  0  0  0
   10.2467    3.5536   -4.1834 C   0  0  0  0  0
    9.3278    3.0535   -3.2608 C   0  0  0  0  0
    9.7018    2.9063   -1.9219 C   0  0  0  0  0
   10.9799    3.2845   -1.5028 C   0  0  0  0  0
   11.9010    3.7715   -2.4385 C   0  0  0  0  0
    8.4962    2.3407   -0.7411 S   0  0  0  0  0
    8.4572    3.3125    0.3253 O   0  0  0  0  0
    7.3010    1.9975   -1.4846 O   0  0  0  0  0
    9.1117    0.9052   -0.1368 N   0  0  0  0  0
   10.0632    0.9081    1.0037 C   0  0  0  0  0
    9.8822   -0.3930    1.8243 C   0  0  0  0  0
   10.0422   -1.5615    0.9369 N   0  0  0  0  0
    9.1483   -1.5645   -0.2398 C   0  0  0  0  0
    9.3127   -0.2557   -1.0435 C   0  0  0  0  0
   10.9033   -2.5965    1.2304 C   0  0  0  0  0
   11.1962   -2.9798    2.5476 C   0  0  0  0  0
   12.1089   -4.0095    2.8399 C   0  0  0  0  0
   12.7428   -4.7222    1.8140 C   0  0  0  0  0
   12.4520   -4.3468    0.4956 C   0  0  0  0  0
   11.5529   -3.3086    0.2158 C   0  0  0  0  0
   13.6783   -5.8106    2.0688 C   0  0  0  0  0
   14.4490   -6.0654    3.1077 N   0  0  0  0  0
   15.1597   -7.2088    2.8090 N   0  0  0  0  0
   14.7699   -7.5700    1.6112 C   0  0  0  0  0
   13.8444   -6.7363    1.0650 O   0  0  0  0  0
   12.2366   -4.3535    4.1630 O   0  0  0  0  0
   13.4138   -3.8032    4.7524 C   0  0  0  0  0
   13.0411   -2.8604    5.8726 C   0  0  0  0  0
   12.7312   -1.6821    5.7513 O   0  0  0  0  0
   13.0504   -3.4381    7.0907 O   0  0  0  0  0
   13.6147    2.0193   -3.9865 H   0  0  0  0  0
   15.1127    2.3820   -4.8549 H   0  0  0  0  0
   13.5783    2.1777   -5.7352 H   0  0  0  0  0
   14.1699    4.4757   -3.7597 H   0  0  0  0  0
   14.0130    4.4955   -6.8122 H   0  0  0  0  0
   15.5009    4.6738   -5.8528 H   0  0  0  0  0
   14.2157    5.8999   -5.7752 H   0  0  0  0  0
    9.9542    3.6819   -5.2233 H   0  0  0  0  0
    8.3221    2.8061   -3.5941 H   0  0  0  0  0
   11.2591    3.2281   -0.4541 H   0  0  0  0  0
   12.8812    4.0784   -2.0877 H   0  0  0  0  0
    9.8878    1.7611    1.6647 H   0  0  0  0  0
   11.0898    0.9679    0.6246 H   0  0  0  0  0
   10.6106   -0.3817    2.6414 H   0  0  0  0  0
    8.8794   -0.4176    2.2689 H   0  0  0  0  0
    9.3074   -2.4244   -0.8985 H   0  0  0  0  0
    8.1125   -1.6385    0.1164 H   0  0  0  0  0
   10.3200   -0.2078   -1.4750 H   0  0  0  0  0
    8.5889   -0.2473   -1.8636 H   0  0  0  0  0
   10.6851   -2.5024    3.3809 H   0  0  0  0  0
   12.9308   -4.8513   -0.3416 H   0  0  0  0  0
   11.3988   -3.0443   -0.8270 H   0  0  0  0  0
   15.0851   -8.4183    1.0229 H   0  0  0  0  0
   14.0616   -3.2653    4.0485 H   0  0  0  0  0
   14.0065   -4.6203    5.1797 H   0  0  0  0  0
   12.7559   -2.7312    7.7018 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  3 42  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 43  1  0  0  0
  7  8  2  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 45  1  0  0  0
 10 46  1  0  0  0
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 14 19  1  0  0  0
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 28 29  2  0  0  0
 29 30  1  0  0  0
 29 58  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
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 33 35  1  0  0  0
 33 34  2  0  0  0
 35 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3905053

>  <PubChem CID>
134135533

>  <Formula>
C23H26N4O7S

>  <Molecular Weight>
502.542000

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

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC(C)OC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C3=CC(=C(C=C3)C4=NN=CO4)OCC(=O)O

>  <Isomeric SMILES>
CC(C)OC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C3=CC(=C(C=C3)C4=NN=CO4)OCC(=O)O

>  <InChI Std. ID>
InChI=1S/C23H26N4O7S/c1-16(2)34-18-4-6-19(7-5-18)35(30,31)27-11-9-26(10-12-27)17-3-8-20(23-25-24-15-33-23)21(13-17)32-14-22(28)29/h3-8,13,15-16H,9-12,14H2,1-2H3,(H,28,29)

>  <InChI Key>
BGSJOCOWPXVSLW-UHFFFAOYSA-N

