
 CHEMBL541516

 63 65  0  0  0  0  0  0  0  0999 V2000
    5.3374   -1.3464   -1.4666 C   0  0  0  0  0
    4.3206   -0.8172   -0.4377 C   0  0  0  0  0
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    4.3505    3.5674   -0.6065 C   0  0  0  0  0
    5.2484    2.8806    0.2140 C   0  0  0  0  0
    5.2401    1.4807    0.2637 C   0  0  0  0  0
    4.3308    5.0796   -0.6364 C   0  0  0  0  0
    5.5267    5.6817   -1.2754 N   0  0  0  0  0
    5.5687    5.5247   -2.7503 C   0  0  0  0  0
    6.8951    5.0060   -3.2572 C   0  0  0  0  0
    7.2922    3.6859   -3.0111 C   0  0  0  0  0
    8.5137    3.2117   -3.4915 C   0  0  0  0  0
    9.3513    4.0497   -4.2271 C   0  0  0  0  0
    8.9744    5.3712   -4.4889 C   0  0  0  0  0
    7.7503    5.8420   -3.9923 C   0  0  0  0  0
    9.8840    6.2913   -5.2624 C   0  0  0  0  0
   10.8107    7.0738   -4.3443 C   0  0  0  0  0
   11.6835    7.9748   -5.1627 C   0  0  0  0  0
   12.7434    7.6734   -5.6854 O   0  0  0  0  0
   11.1566    9.2016   -5.3364 O   0  0  0  0  0
    5.9218    7.2458   -0.7023 S   0  0  0  0  0
    5.9200    7.1979    0.7484 O   0  0  0  0  0
    7.0831    7.7264   -1.4240 O   0  0  0  0  0
    4.5607    8.3282   -1.1715 C   0  0  0  0  0
    4.6071    9.6605   -0.7880 C   0  0  0  0  0
    3.5429   10.4726   -1.1653 C   0  0  0  0  0
    2.4909    9.9267   -1.8989 C   0  0  0  0  0
    2.5399    8.5810   -2.2329 C   0  0  0  0  0
    3.5529    7.7584   -1.8891 N   0  0  0  0  0
    6.3510   -0.9895   -1.2495 H   0  0  0  0  0
    5.0857   -1.0186   -2.4824 H   0  0  0  0  0
    5.3645   -2.4420   -1.4688 H   0  0  0  0  0
    2.6427   -1.2420   -1.8098 H   0  0  0  0  0
    2.1534   -0.9919   -0.1232 H   0  0  0  0  0
    2.9251   -2.5032   -0.6248 H   0  0  0  0  0
    5.7449   -1.1367    1.2196 H   0  0  0  0  0
    4.5967   -2.4456    1.0081 H   0  0  0  0  0
    4.0631   -0.9250    1.7397 H   0  0  0  0  0
    2.7576    0.9083   -1.9875 H   0  0  0  0  0
    2.7620    3.3289   -2.0551 H   0  0  0  0  0
    5.9650    3.4338    0.8189 H   0  0  0  0  0
    5.9693    1.0006    0.9110 H   0  0  0  0  0
    4.2326    5.4105    0.4039 H   0  0  0  0  0
    3.4204    5.4107   -1.1468 H   0  0  0  0  0
    5.3327    6.4704   -3.2507 H   0  0  0  0  0
    4.7871    4.8375   -3.0962 H   0  0  0  0  0
    6.6533    3.0184   -2.4380 H   0  0  0  0  0
    8.8134    2.1876   -3.2866 H   0  0  0  0  0
   10.3022    3.6659   -4.5893 H   0  0  0  0  0
    7.4663    6.8783   -4.1691 H   0  0  0  0  0
    9.2772    6.9778   -5.8678 H   0  0  0  0  0
   10.4680    5.7079   -5.9865 H   0  0  0  0  0
   11.4588    6.4080   -3.7621 H   0  0  0  0  0
   10.2527    7.6742   -3.6158 H   0  0  0  0  0
   11.8162    9.6684   -5.8912 H   0  0  0  0  0
    5.4425   10.0526   -0.2170 H   0  0  0  0  0
    3.5315   11.5246   -0.8910 H   0  0  0  0  0
    1.6491   10.5395   -2.2040 H   0  0  0  0  0
    1.7376    8.1203   -2.8037 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  4 42  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
 11 12  1  0  0  0
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 22 23  2  0  0  0
 24 59  1  0  0  0
 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
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 30 31  2  0  0  0
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 31 32  1  0  0  0
 31 62  1  0  0  0
 32 33  2  0  0  0
 32 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL541516

>  <PubChem CID>
18376196

>  <Formula>
C26H30N2O4S

>  <Molecular Weight>
466.596000

>  <IUPAC Name>
3-[3-[[(4-tert-butylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]phenyl]propanoic acid

>  <XlogP>
4.800

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)(C)C1=CC=C(C=C1)CN(CC2=CC=CC(=C2)CCC(=O)O)S(=O)(=O)C3=CC=CC=N3

>  <Isomeric SMILES>
CC(C)(C)C1=CC=C(C=C1)CN(CC2=CC=CC(=C2)CCC(=O)O)S(=O)(=O)C3=CC=CC=N3

>  <InChI Std. ID>
InChI=1S/C26H30N2O4S/c1-26(2,3)23-13-10-21(11-14-23)18-28(33(31,32)24-9-4-5-16-27-24)19-22-8-6-7-20(17-22)12-15-25(29)30/h4-11,13-14,16-17H,12,15,18-19H2,1-3H3,(H,29,30)

>  <InChI Key>
SBKAQMPPKOPHSX-UHFFFAOYSA-N

