
 CHEMBL1951569

 60 62  0  0  0  0  0  0  0  0999 V2000
    6.6308    1.8046    2.7380 C   0  0  0  0  0
    7.2657    1.3970    1.4014 C   0  0  0  0  0
    8.3295    2.4244    0.9984 C   0  0  0  0  0
    8.0058    0.0539    1.6005 C   0  0  0  0  0
    6.2167    1.1566    0.3786 N   0  0  0  0  0
    5.1573    1.8891   -0.0965 C   0  0  0  0  0
    4.1687    1.2776   -0.5030 O   0  0  0  0  0
    5.1286    3.3639   -0.1465 C   0  0  0  0  0
    3.9124    4.0140    0.1143 C   0  0  0  0  0
    3.8271    5.4038    0.0219 C   0  0  0  0  0
    4.9767    6.1504   -0.2837 C   0  0  0  0  0
    6.1528    5.4982   -0.6501 C   0  0  0  0  0
    6.2114    4.1043   -0.6200 C   0  0  0  0  0
    4.9898    7.5237   -0.3453 O   0  0  0  0  0
    4.7044    8.2369    0.8034 C   0  0  0  0  0
    4.2530    9.5536    0.6468 C   0  0  0  0  0
    3.8952   10.3163    1.7628 C   0  0  0  0  0
    3.9966    9.7791    3.0537 C   0  0  0  0  0
    4.4793    8.4743    3.2097 C   0  0  0  0  0
    4.8469    7.7145    2.0958 C   0  0  0  0  0
    3.5510   10.5781    4.2517 C   0  0  0  0  0
    2.0691   10.4697    4.4943 C   0  0  0  0  0
    1.2034   11.1835    4.0151 O   0  0  0  0  0
    1.7383    9.4366    5.2958 O   0  0  0  0  0
    4.0980   10.2706   -0.9162 Cl  0  0  0  0  0
    2.5327    6.0234    0.0839 N   0  0  0  0  0
    1.7851    6.2777   -1.4441 S   0  0  0  0  0
    1.0510    7.5168   -1.2954 O   0  0  0  0  0
    2.7730    6.0759   -2.4780 O   0  0  0  0  0
    0.5647    4.9961   -1.5509 C   0  0  0  0  0
    0.0168    4.6354   -2.7870 C   0  0  0  0  0
   -0.9437    3.6176   -2.8479 C   0  0  0  0  0
   -1.3619    2.9798   -1.6825 C   0  0  0  0  0
   -0.8347    3.3492   -0.4481 C   0  0  0  0  0
    0.1280    4.3584   -0.3791 C   0  0  0  0  0
   -2.5536    1.7423   -1.7655 Cl  0  0  0  0  0
    0.4012    5.4121   -4.2803 Cl  0  0  0  0  0
    5.9089    1.0540    3.0789 H   0  0  0  0  0
    6.0992    2.7584    2.6557 H   0  0  0  0  0
    7.3926    1.9158    3.5185 H   0  0  0  0  0
    7.9713    3.4502    1.1069 H   0  0  0  0  0
    8.6665    2.2669   -0.0317 H   0  0  0  0  0
    9.2131    2.3542    1.6447 H   0  0  0  0  0
    7.3196   -0.7333    1.9337 H   0  0  0  0  0
    8.8033    0.1373    2.3475 H   0  0  0  0  0
    8.4586   -0.2853    0.6608 H   0  0  0  0  0
    5.9618    0.1782    0.2861 H   0  0  0  0  0
    3.0314    3.4255    0.3583 H   0  0  0  0  0
    7.0101    6.0730   -0.9912 H   0  0  0  0  0
    7.0973    3.6048   -0.9982 H   0  0  0  0  0
    3.5221   11.3298    1.6225 H   0  0  0  0  0
    4.5664    8.0354    4.2028 H   0  0  0  0  0
    5.2319    6.7119    2.2616 H   0  0  0  0  0
    3.8024   11.6374    4.1215 H   0  0  0  0  0
    4.0885   10.2634    5.1547 H   0  0  0  0  0
    0.7585    9.4735    5.3324 H   0  0  0  0  0
    2.5100    6.9298    0.5565 H   0  0  0  0  0
   -1.3742    3.3302   -3.8048 H   0  0  0  0  0
   -1.1722    2.8595    0.4625 H   0  0  0  0  0
    0.5149    4.6432    0.5959 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  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4 44  1  0  0  0
  4 45  1  0  0  0
  4 46  1  0  0  0
  5  6  1  0  0  0
  5 47  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 48  1  0  0  0
 10 11  2  0  0  0
 10 26  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
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 27 28  2  0  0  0
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 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 58  1  0  0  0
 33 34  1  0  0  0
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 34 35  2  0  0  0
 34 59  1  0  0  0
 35 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1951569

>  <PubChem CID>
57393533

>  <Formula>
C25H23Cl3N2O6S

>  <Molecular Weight>
585.877000

>  <IUPAC Name>
2-[4-[4-(tert-butylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]-3-chlorophenyl]acetic acid

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C25H23Cl3N2O6S/c1-25(2,3)29-24(33)15-5-8-21(36-20-7-4-14(10-17(20)27)11-23(31)32)19(12-15)30-37(34,35)22-9-6-16(26)13-18(22)28/h4-10,12-13,30H,11H2,1-3H3,(H,29,33)(H,31,32)

>  <InChI Key>
BVORWLMAZDPJPS-UHFFFAOYSA-N

