
 CHEMBL556333

 57 58  0  0  0  0  0  0  0  0999 V2000
    5.3323   -1.2651   -0.9840 C   0  0  0  0  0
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    4.2750    3.6696   -0.4385 C   0  0  0  0  0
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    5.2629    1.6922    0.5754 C   0  0  0  0  0
    4.2325    5.1706   -0.6118 C   0  0  0  0  0
    5.4250    5.7190   -1.3288 N   0  0  0  0  0
    5.3684    5.4475   -2.7967 C   0  0  0  0  0
    6.6435    4.8364   -3.3368 C   0  0  0  0  0
    7.0705    3.5752   -2.9012 C   0  0  0  0  0
    8.2455    3.0090   -3.3952 C   0  0  0  0  0
    9.0135    3.6979   -4.3308 C   0  0  0  0  0
    8.6035    4.9535   -4.7923 C   0  0  0  0  0
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    9.4591    5.7218   -5.7679 C   0  0  0  0  0
   10.5066    6.5535   -5.0417 C   0  0  0  0  0
   11.3295    7.3134   -6.0352 C   0  0  0  0  0
   12.3177    6.9010   -6.6177 O   0  0  0  0  0
   10.8434    8.5434   -6.2844 O   0  0  0  0  0
    5.7170    7.3369   -0.8909 S   0  0  0  0  0
    4.7439    8.1569   -1.5820 O   0  0  0  0  0
    5.8316    7.3859    0.5516 O   0  0  0  0  0
    7.3306    7.6766   -1.5617 C   0  0  0  0  0
    6.3482   -0.8622   -0.8954 H   0  0  0  0  0
    4.9732   -1.0280   -1.9924 H   0  0  0  0  0
    5.3997   -2.3562   -0.9042 H   0  0  0  0  0
    2.6132   -1.2567   -1.0681 H   0  0  0  0  0
    2.2804   -0.8848    0.6336 H   0  0  0  0  0
    3.0477   -2.4127    0.1763 H   0  0  0  0  0
    5.9892   -0.8415    1.6223 H   0  0  0  0  0
    4.8708   -2.1925    1.6217 H   0  0  0  0  0
    4.3596   -0.6366    2.2919 H   0  0  0  0  0
    2.7067    0.8565   -1.5038 H   0  0  0  0  0
    2.6296    3.2627   -1.7814 H   0  0  0  0  0
    5.9440    3.7055    0.9303 H   0  0  0  0  0
    6.0325    1.2927    1.2304 H   0  0  0  0  0
    4.1501    5.5919    0.3973 H   0  0  0  0  0
    3.3183    5.4716   -1.1395 H   0  0  0  0  0
    5.1323    6.3660   -3.3469 H   0  0  0  0  0
    4.5460    4.7654   -3.0438 H   0  0  0  0  0
    6.4882    3.0186   -2.1720 H   0  0  0  0  0
    8.5627    2.0302   -3.0441 H   0  0  0  0  0
    9.9342    3.2485   -4.6968 H   0  0  0  0  0
    7.0904    6.4818   -4.6666 H   0  0  0  0  0
    8.8233    6.3646   -6.3904 H   0  0  0  0  0
    9.9395    5.0231   -6.4653 H   0  0  0  0  0
   11.1830    5.9254   -4.4496 H   0  0  0  0  0
   10.0489    7.2583   -4.3371 H   0  0  0  0  0
   11.4616    8.9151   -6.9491 H   0  0  0  0  0
    8.0203    6.8869   -1.2608 H   0  0  0  0  0
    7.6646    8.6311   -1.1469 H   0  0  0  0  0
    7.2605    7.7688   -2.6443 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 40  1  0  0  0
 10 41  1  0  0  0
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 15 16  1  0  0  0
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 28 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL556333

>  <PubChem CID>
45271238

>  <Formula>
C22H29NO4S

>  <Molecular Weight>
403.537000

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

>  <XlogP>
3.9

>  <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)C

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

>  <InChI Std. ID>
InChI=1S/C22H29NO4S/c1-22(2,3)20-11-8-18(9-12-20)15-23(28(4,26)27)16-19-7-5-6-17(14-19)10-13-21(24)25/h5-9,11-12,14H,10,13,15-16H2,1-4H3,(H,24,25)

>  <InChI Key>
QQZAPBSSIZZJJM-UHFFFAOYSA-N

