
 CHEMBL549530

 64 66  0  0  0  0  0  0  0  0999 V2000
    3.2589   -0.7166   -4.2333 C   0  0  0  0  0
    4.3304   -0.8974   -3.1365 C   0  0  0  0  0
    3.8339   -1.9442   -2.1182 C   0  0  0  0  0
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    6.0526    2.2623   -1.7107 C   0  0  0  0  0
    4.9836    2.9492   -1.1216 C   0  0  0  0  0
    3.7198    2.3558   -1.1485 C   0  0  0  0  0
    3.5282    1.1198   -1.7806 C   0  0  0  0  0
    5.1944    4.3158   -0.5083 C   0  0  0  0  0
    4.7060    5.4846   -1.3139 N   0  0  0  0  0
    5.2947    5.5574   -2.6879 C   0  0  0  0  0
    4.5998    4.6816   -3.7121 C   0  0  0  0  0
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    4.7419    3.0864   -5.5375 C   0  0  0  0  0
    3.3515    3.0017   -5.5798 C   0  0  0  0  0
    2.5662    3.7709   -4.7125 C   0  0  0  0  0
    3.1986    4.6153   -3.7872 C   0  0  0  0  0
    1.0630    3.6431   -4.7394 C   0  0  0  0  0
    0.5834    2.5130   -3.8384 C   0  0  0  0  0
   -0.9104    2.3975   -3.8573 C   0  0  0  0  0
   -1.6556    2.5548   -2.9047 O   0  0  0  0  0
   -1.3991    2.0452   -5.0607 O   0  0  0  0  0
    4.8837    6.9689   -0.4647 S   0  0  0  0  0
    6.1172    6.9058    0.2906 O   0  0  0  0  0
    4.6167    8.0662   -1.3672 O   0  0  0  0  0
    3.5199    6.9407    0.6754 C   0  0  0  0  0
    3.7436    6.9057    2.0544 C   0  0  0  0  0
    2.6542    6.9970    2.9251 C   0  0  0  0  0
    1.3608    7.1292    2.4134 C   0  0  0  0  0
    1.1415    7.1659    1.0364 C   0  0  0  0  0
    2.2243    7.0745    0.1615 C   0  0  0  0  0
    0.0268    7.2674    3.4912 Cl  0  0  0  0  0
    3.5710    0.0299   -4.9716 H   0  0  0  0  0
    2.2958   -0.3980   -3.8229 H   0  0  0  0  0
    3.0796   -1.6558   -4.7700 H   0  0  0  0  0
    2.8891   -1.6473   -1.6493 H   0  0  0  0  0
    4.5670   -2.0938   -1.3171 H   0  0  0  0  0
    3.6628   -2.9139   -2.6001 H   0  0  0  0  0
    5.9747   -0.8012   -4.5938 H   0  0  0  0  0
    5.3494   -2.4297   -4.3319 H   0  0  0  0  0
    6.3838   -1.6898   -3.1116 H   0  0  0  0  0
    6.7205    0.5692   -2.8157 H   0  0  0  0  0
    7.0511    2.6947   -1.7098 H   0  0  0  0  0
    2.8672    2.8628   -0.7028 H   0  0  0  0  0
    2.5238    0.7025   -1.7858 H   0  0  0  0  0
    6.2652    4.4407   -0.3019 H   0  0  0  0  0
    4.6869    4.3131    0.4640 H   0  0  0  0  0
    6.3635    5.3170   -2.6318 H   0  0  0  0  0
    5.2268    6.5722   -3.0950 H   0  0  0  0  0
    6.4482    3.9701   -4.5899 H   0  0  0  0  0
    5.3434    2.4798   -6.2083 H   0  0  0  0  0
    2.8839    2.3223   -6.2883 H   0  0  0  0  0
    2.5995    5.2034   -3.0951 H   0  0  0  0  0
    0.7349    3.4773   -5.7739 H   0  0  0  0  0
    0.6038    4.5926   -4.4362 H   0  0  0  0  0
    0.8931    2.6896   -2.8015 H   0  0  0  0  0
    1.0052    1.5475   -4.1361 H   0  0  0  0  0
   -2.3667    1.9768   -4.9164 H   0  0  0  0  0
    4.7515    6.8361    2.4575 H   0  0  0  0  0
    2.8190    6.9846    3.9998 H   0  0  0  0  0
    0.1358    7.2845    0.6401 H   0  0  0  0  0
    2.0605    7.1351   -0.9127 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  7  8  2  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 46  1  0  0  0
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 14 19  1  0  0  0
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 22 23  2  0  0  0
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 25 28  1  0  0  0
 25 27  2  0  0  0
 25 26  2  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 61  1  0  0  0
 30 31  2  0  0  0
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 31 32  1  0  0  0
 31 34  1  0  0  0
 32 33  2  0  0  0
 32 63  1  0  0  0
 33 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL549530

>  <PubChem CID>
45272131

>  <Formula>
C27H30ClNO4S

>  <Molecular Weight>
500.050000

>  <IUPAC Name>
3-[3-[[(4-tert-butylphenyl)methyl-(4-chlorophenyl)sulfonylamino]methyl]phenyl]propanoic acid

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)(C)C1=CC=C(C=C1)CN(CC2=CC=CC(=C2)CCC(=O)O)S(=O)(=O)C3=CC=C(C=C3)Cl

>  <Isomeric SMILES>
CC(C)(C)C1=CC=C(C=C1)CN(CC2=CC=CC(=C2)CCC(=O)O)S(=O)(=O)C3=CC=C(C=C3)Cl

>  <InChI Std. ID>
InChI=1S/C27H30ClNO4S/c1-27(2,3)23-10-7-21(8-11-23)18-29(34(32,33)25-14-12-24(28)13-15-25)19-22-6-4-5-20(17-22)9-16-26(30)31/h4-8,10-15,17H,9,16,18-19H2,1-3H3,(H,30,31)

>  <InChI Key>
UETFHNPJUUNGJW-UHFFFAOYSA-N

