
 CHEMBL569772

 61 63  0  0  0  0  0  0  0  0999 V2000
    7.0975   -1.1327    0.2877 C   0  0  0  0  0
    5.9773   -0.4122    1.0300 C   0  0  0  0  0
    6.0945   -0.6256    2.5366 C   0  0  0  0  0
    6.0222    1.0124    0.7257 N   0  0  0  0  0
    4.8933    1.7230    0.3592 C   0  0  0  0  0
    3.7888    1.2031    0.2290 O   0  0  0  0  0
    5.0581    3.1935    0.1629 C   0  0  0  0  0
    3.9059    3.9965    0.1773 C   0  0  0  0  0
    4.0143    5.3822    0.0511 C   0  0  0  0  0
    5.2806    5.9715   -0.0941 C   0  0  0  0  0
    6.4209    5.1740   -0.1826 C   0  0  0  0  0
    6.3110    3.7876   -0.0548 C   0  0  0  0  0
    5.4563    7.3287   -0.2396 O   0  0  0  0  0
    5.1635    8.1400    0.8406 C   0  0  0  0  0
    4.8278    9.4711    0.5565 C   0  0  0  0  0
    4.4512   10.3341    1.5901 C   0  0  0  0  0
    4.4590    9.8938    2.9217 C   0  0  0  0  0
    4.8435    8.5770    3.2023 C   0  0  0  0  0
    5.2008    7.7067    2.1700 C   0  0  0  0  0
    4.0029   10.8118    4.0287 C   0  0  0  0  0
    2.5227   10.7012    4.2951 C   0  0  0  0  0
    1.9009    9.6858    4.5615 O   0  0  0  0  0
    1.8885   11.8889    4.2247 O   0  0  0  0  0
    4.7943    9.8570   -0.7595 O   0  0  0  0  0
    5.4441   11.1041   -0.9996 C   0  0  0  0  0
    2.8199    6.1728   -0.0557 N   0  0  0  0  0
    2.1368    6.1779   -1.6188 S   0  0  0  0  0
    3.2096    6.3290   -2.5840 O   0  0  0  0  0
    1.2054    5.0829   -1.7392 O   0  0  0  0  0
    1.2557    7.7236   -1.6009 C   0  0  0  0  0
   -0.0412    7.8557   -1.1011 C   0  0  0  0  0
   -0.6782    9.1038   -1.1656 C   0  0  0  0  0
   -0.0190   10.2067   -1.7065 C   0  0  0  0  0
    1.2781   10.0830   -2.1909 C   0  0  0  0  0
    1.9121    8.8416   -2.1463 C   0  0  0  0  0
   -0.8072   11.7340   -1.7630 Cl  0  0  0  0  0
   -0.9253    6.5943   -0.3280 Cl  0  0  0  0  0
    6.9954   -0.9913   -0.7939 H   0  0  0  0  0
    7.0745   -2.2079    0.4925 H   0  0  0  0  0
    8.0815   -0.7488    0.5787 H   0  0  0  0  0
    5.0192   -0.8247    0.6948 H   0  0  0  0  0
    7.0400   -0.2264    2.9216 H   0  0  0  0  0
    6.0484   -1.6907    2.7860 H   0  0  0  0  0
    5.2827   -0.1163    3.0669 H   0  0  0  0  0
    6.8627    1.5064    0.9832 H   0  0  0  0  0
    2.9235    3.5390    0.2856 H   0  0  0  0  0
    7.3905    5.6316   -0.3612 H   0  0  0  0  0
    7.2116    3.1908   -0.1593 H   0  0  0  0  0
    4.1236   11.3457    1.3650 H   0  0  0  0  0
    4.8457    8.2105    4.2279 H   0  0  0  0  0
    5.4911    6.6916    2.4266 H   0  0  0  0  0
    4.2571   11.8478    3.7727 H   0  0  0  0  0
    4.5358   10.5927    4.9613 H   0  0  0  0  0
    0.9506   11.6679    4.4099 H   0  0  0  0  0
    5.6773   11.1590   -2.0672 H   0  0  0  0  0
    6.3857   11.1887   -0.4450 H   0  0  0  0  0
    4.7772   11.9381   -0.7602 H   0  0  0  0  0
    2.9411    7.1258    0.2867 H   0  0  0  0  0
   -1.6911    9.2180   -0.7848 H   0  0  0  0  0
    1.8012   10.9407   -2.6066 H   0  0  0  0  0
    2.9280    8.7577   -2.5335 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  4  5  1  0  0  0
  4 45  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 46  1  0  0  0
  9 10  2  0  0  0
  9 26  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
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 12 48  1  0  0  0
 13 14  1  0  0  0
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 14 19  1  0  0  0
 15 16  1  0  0  0
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 27 30  1  0  0  0
 27 29  2  0  0  0
 27 28  2  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 37  1  0  0  0
 32 33  2  0  0  0
 32 59  1  0  0  0
 33 34  1  0  0  0
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 34 35  2  0  0  0
 34 60  1  0  0  0
 35 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL569772

>  <PubChem CID>
45486065

>  <Formula>
C25H24Cl2N2O7S

>  <Molecular Weight>
567.434000

>  <IUPAC Name>
2-[4-[2-[(2,4-dichlorophenyl)sulfonylamino]-4-(propan-2-ylcarbamoyl)phenoxy]-3-methoxyphenyl]acetic acid

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)NC(=O)C1=CC(=C(C=C1)OC2=C(C=C(C=C2)CC(=O)O)OC)NS(=O)(=O)C3=C(C=C(C=C3)Cl)Cl

>  <Isomeric SMILES>
CC(C)NC(=O)C1=CC(=C(C=C1)OC2=C(C=C(C=C2)CC(=O)O)OC)NS(=O)(=O)C3=C(C=C(C=C3)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C25H24Cl2N2O7S/c1-14(2)28-25(32)16-5-8-20(36-21-7-4-15(11-24(30)31)10-22(21)35-3)19(12-16)29-37(33,34)23-9-6-17(26)13-18(23)27/h4-10,12-14,29H,11H2,1-3H3,(H,28,32)(H,30,31)

>  <InChI Key>
ASSQPKCRVAPEPN-UHFFFAOYSA-N

