
 CHEMBL3905074

 55 57  0  0  0  0  0  0  0  0999 V2000
   15.5556    4.0750   -3.9767 C   0  0  0  0  0
   14.1255    4.5811   -4.1211 C   0  0  0  0  0
   13.9934    5.4598   -5.3623 C   0  0  0  0  0
   13.2760    3.4428   -4.3054 O   0  0  0  0  0
   12.2697    3.2366   -3.4060 C   0  0  0  0  0
   11.1275    2.6343   -3.9380 C   0  0  0  0  0
   10.0308    2.3524   -3.1245 C   0  0  0  0  0
   10.0881    2.6441   -1.7581 C   0  0  0  0  0
   11.2289    3.2400   -1.2130 C   0  0  0  0  0
   12.3271    3.5202   -2.0392 C   0  0  0  0  0
    8.6486    2.3310   -0.7498 S   0  0  0  0  0
    8.6588    3.2898    0.3372 O   0  0  0  0  0
    7.5173    2.2348   -1.6470 O   0  0  0  0  0
    8.9131    0.7840   -0.0993 N   0  0  0  0  0
    9.8136    0.6970    1.0889 C   0  0  0  0  0
    9.7921   -0.7196    1.7054 C   0  0  0  0  0
   10.1325   -1.7146    0.6668 N   0  0  0  0  0
    9.1509   -1.6934   -0.4372 C   0  0  0  0  0
    9.1623   -0.3048   -1.0986 C   0  0  0  0  0
   10.3668   -2.9991    1.1800 C   0  0  0  0  0
    9.4936   -3.9975    0.9297 N   0  0  0  0  0
    9.7988   -5.2432    1.3680 C   0  0  0  0  0
   10.9714   -5.5511    2.0492 C   0  0  0  0  0
   11.8611   -4.5195    2.3154 C   0  0  0  0  0
   11.5511   -3.2322    1.8820 C   0  0  0  0  0
   11.3954   -7.3034    2.6201 Br  0  0  0  0  0
    8.8963   -6.2635    1.1394 O   0  0  0  0  0
    7.6814   -5.8449    0.5341 C   0  0  0  0  0
    7.7583   -5.6543   -0.9719 C   0  0  0  0  0
    8.6887   -5.9169   -1.7175 O   0  0  0  0  0
    6.5962   -5.1919   -1.4861 O   0  0  0  0  0
   15.6494    3.4423   -3.0880 H   0  0  0  0  0
   16.2662    4.9034   -3.8925 H   0  0  0  0  0
   15.8415    3.4556   -4.8346 H   0  0  0  0  0
   13.8560    5.1884   -3.2506 H   0  0  0  0  0
   14.2551    4.9052   -6.2704 H   0  0  0  0  0
   14.6366    6.3428   -5.2937 H   0  0  0  0  0
   12.9571    5.7931   -5.4846 H   0  0  0  0  0
   11.0879    2.3994   -4.9994 H   0  0  0  0  0
    9.1393    1.9110   -3.5658 H   0  0  0  0  0
   11.2723    3.4912   -0.1555 H   0  0  0  0  0
   13.2194    3.9475   -1.5914 H   0  0  0  0  0
    9.4753    1.4001    1.8587 H   0  0  0  0  0
   10.8363    0.9573    0.7973 H   0  0  0  0  0
   10.5035   -0.7451    2.5399 H   0  0  0  0  0
    8.7939   -0.9322    2.1132 H   0  0  0  0  0
    9.4153   -2.4346   -1.2020 H   0  0  0  0  0
    8.1418   -1.9191   -0.0679 H   0  0  0  0  0
   10.1438   -0.1486   -1.5605 H   0  0  0  0  0
    8.3956   -0.2804   -1.8792 H   0  0  0  0  0
   12.7953   -4.7038    2.8376 H   0  0  0  0  0
   12.2549   -2.4231    2.0499 H   0  0  0  0  0
    7.2736   -4.9458    1.0121 H   0  0  0  0  0
    6.9605   -6.6514    0.7072 H   0  0  0  0  0
    6.7675   -5.1642   -2.4513 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  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
 11 13  2  0  0  0
 11 12  2  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 18 48  1  0  0  0
 19 49  1  0  0  0
 19 50  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 51  1  0  0  0
 25 52  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 53  1  0  0  0
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 29 31  1  0  0  0
 29 30  2  0  0  0
 31 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3905074

>  <PubChem CID>
134135835

>  <Formula>
C20H24BrN3O6S

>  <Molecular Weight>
514.391000

>  <IUPAC Name>
2-[3-bromo-6-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]pyridin-2-yl]oxyacetic acid

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

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

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

>  <InChI Std. ID>
InChI=1S/C20H24BrN3O6S/c1-14(2)30-15-3-5-16(6-4-15)31(27,28)24-11-9-23(10-12-24)18-8-7-17(21)20(22-18)29-13-19(25)26/h3-8,14H,9-13H2,1-2H3,(H,25,26)

>  <InChI Key>
AJOUJISXCNODHU-UHFFFAOYSA-N

