
 CHEMBL559065

 64 66  0  0  0  0  0  0  0  0999 V2000
   10.9109    0.8985   -0.1771 C   0  0  0  0  0
   10.7516    2.2583   -0.8950 C   0  0  0  0  0
   11.5558    3.3038   -0.0954 C   0  0  0  0  0
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    9.2932    2.7329   -1.0131 C   0  0  0  0  0
    8.9783    3.8808   -1.7640 C   0  0  0  0  0
    7.6597    4.3293   -1.9087 C   0  0  0  0  0
    6.6093    3.6684   -1.2707 C   0  0  0  0  0
    6.9117    2.5299   -0.5120 C   0  0  0  0  0
    8.2283    2.0689   -0.3882 C   0  0  0  0  0
    5.1708    4.0807   -1.4584 C   0  0  0  0  0
    4.7645    5.4441   -1.0726 N   0  0  0  0  0
    4.8679    6.5183   -2.0763 C   0  0  0  0  0
    4.2917    6.2322   -3.4439 C   0  0  0  0  0
    3.0103    5.6900   -3.5960 C   0  0  0  0  0
    2.4767    5.4945   -4.8696 C   0  0  0  0  0
    3.2048    5.8640   -6.0024 C   0  0  0  0  0
    4.4821    6.4220   -5.8750 C   0  0  0  0  0
    5.0156    6.5974   -4.5908 C   0  0  0  0  0
    5.2624    6.8846   -7.0840 C   0  0  0  0  0
    5.6105    5.7820   -8.0801 C   0  0  0  0  0
    6.6657    4.8430   -7.5611 C   0  0  0  0  0
    7.3081    4.9326   -6.5310 O   0  0  0  0  0
    6.8983    3.8353   -8.4284 O   0  0  0  0  0
    4.8758    5.9133    0.5476 S   0  0  0  0  0
    3.8739    6.9377    0.7682 O   0  0  0  0  0
    4.9109    4.7310    1.3838 O   0  0  0  0  0
    6.4574    6.7316    0.6529 C   0  0  0  0  0
    6.5356    8.1021    0.3658 C   0  0  0  0  0
    7.7694    8.7501    0.4064 C   0  0  0  0  0
    8.9152    8.0373    0.7573 C   0  0  0  0  0
    8.8262    6.6839    1.0907 C   0  0  0  0  0
    7.5934    6.0297    1.0549 C   0  0  0  0  0
   10.3598    0.1043   -0.6945 H   0  0  0  0  0
   10.5562    0.9413    0.8590 H   0  0  0  0  0
   11.9635    0.5921   -0.1407 H   0  0  0  0  0
   11.1211    3.4601    0.8992 H   0  0  0  0  0
   11.5796    4.2765   -0.5993 H   0  0  0  0  0
   12.5951    2.9834    0.0417 H   0  0  0  0  0
   10.8039    1.3890   -2.9072 H   0  0  0  0  0
   12.4064    1.7234   -2.2318 H   0  0  0  0  0
   11.4220    3.0440   -2.8477 H   0  0  0  0  0
    9.7619    4.4477   -2.2622 H   0  0  0  0  0
    7.4743    5.1965   -2.5350 H   0  0  0  0  0
    6.1173    1.9769   -0.0122 H   0  0  0  0  0
    8.3872    1.1735    0.2066 H   0  0  0  0  0
    4.5177    3.3930   -0.9031 H   0  0  0  0  0
    4.9181    3.8814   -2.5053 H   0  0  0  0  0
    5.9224    6.7934   -2.1830 H   0  0  0  0  0
    4.3443    7.4131   -1.7185 H   0  0  0  0  0
    2.4228    5.4211   -2.7200 H   0  0  0  0  0
    1.4826    5.0682   -4.9791 H   0  0  0  0  0
    2.7566    5.7275   -6.9836 H   0  0  0  0  0
    6.0071    7.0359   -4.4833 H   0  0  0  0  0
    6.1819    7.3920   -6.7637 H   0  0  0  0  0
    4.6610    7.6500   -7.5913 H   0  0  0  0  0
    6.0141    6.2480   -8.9869 H   0  0  0  0  0
    4.7234    5.2018   -8.3539 H   0  0  0  0  0
    7.6024    3.3071   -7.9971 H   0  0  0  0  0
    5.6441    8.6680    0.1033 H   0  0  0  0  0
    7.8371    9.8086    0.1670 H   0  0  0  0  0
    9.8791    8.5400    0.7823 H   0  0  0  0  0
    9.7204    6.1346    1.3748 H   0  0  0  0  0
    7.5344    4.9764    1.3172 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
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 24 59  1  0  0  0
 25 28  1  0  0  0
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 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 60  1  0  0  0
 30 31  2  0  0  0
 30 61  1  0  0  0
 31 32  1  0  0  0
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 32 33  2  0  0  0
 32 63  1  0  0  0
 33 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL559065

>  <PubChem CID>
18376258

>  <Formula>
C27H31NO4S

>  <Molecular Weight>
465.608000

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

>  <XlogP>
5.5

>  <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=CC=C3

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

>  <InChI Std. ID>
InChI=1S/C27H31NO4S/c1-27(2,3)24-15-12-22(13-16-24)19-28(33(31,32)25-10-5-4-6-11-25)20-23-9-7-8-21(18-23)14-17-26(29)30/h4-13,15-16,18H,14,17,19-20H2,1-3H3,(H,29,30)

>  <InChI Key>
YUHXGDPKYPIVGM-UHFFFAOYSA-N

