
 CHEMBL549870

 57 58  0  0  0  0  0  0  0  0999 V2000
   10.7759   -0.6512    2.4104 C   0  0  0  0  0
    9.4764    0.0035    2.8492 C   0  0  0  0  0
    9.1477    1.2340    2.0019 C   0  0  0  0  0
    7.8398    1.8787    2.4630 C   0  0  0  0  0
    7.4734    3.0926    1.6463 C   0  0  0  0  0
    6.6215    2.9774    0.5405 C   0  0  0  0  0
    6.2392    4.1100   -0.1846 C   0  0  0  0  0
    6.7074    5.3777    0.1816 C   0  0  0  0  0
    7.5906    5.4861    1.2652 C   0  0  0  0  0
    7.9714    4.3547    1.9894 C   0  0  0  0  0
    6.2499    6.6220   -0.5433 C   0  0  0  0  0
    7.3634    7.2877   -1.2770 N   0  0  0  0  0
    7.4446    6.8417   -2.6947 C   0  0  0  0  0
    8.8451    6.4639   -3.1186 C   0  0  0  0  0
    9.5340    5.4382   -2.4578 C   0  0  0  0  0
   10.8223    5.0802   -2.8535 C   0  0  0  0  0
   11.4420    5.7490   -3.9078 C   0  0  0  0  0
   10.7733    6.7751   -4.5850 C   0  0  0  0  0
    9.4707    7.1164   -4.1929 C   0  0  0  0  0
   11.4664    7.5411   -5.6843 C   0  0  0  0  0
   12.2889    8.6893   -5.1169 C   0  0  0  0  0
   12.9492    9.4420   -6.2299 C   0  0  0  0  0
   14.0114    9.1607   -6.7596 O   0  0  0  0  0
   12.2209   10.4902   -6.6562 O   0  0  0  0  0
    7.4207    8.9582   -1.0037 S   0  0  0  0  0
    6.4160    9.5727   -1.8455 O   0  0  0  0  0
    7.4096    9.1665    0.4301 O   0  0  0  0  0
    9.0323    9.4346   -1.5907 C   0  0  0  0  0
   10.9847   -1.5293    3.0297 H   0  0  0  0  0
   11.6173    0.0418    2.5093 H   0  0  0  0  0
   10.7183   -0.9773    1.3672 H   0  0  0  0  0
    9.5574    0.2894    3.9046 H   0  0  0  0  0
    8.6630   -0.7277    2.7738 H   0  0  0  0  0
    9.0698    0.9449    0.9463 H   0  0  0  0  0
    9.9679    1.9594    2.0723 H   0  0  0  0  0
    7.9145    2.1673    3.5195 H   0  0  0  0  0
    7.0227    1.1475    2.4119 H   0  0  0  0  0
    6.2324    2.0040    0.2491 H   0  0  0  0  0
    5.5585    3.9933   -1.0244 H   0  0  0  0  0
    7.9713    6.4631    1.5602 H   0  0  0  0  0
    8.6436    4.4694    2.8368 H   0  0  0  0  0
    5.8026    7.2829    0.2090 H   0  0  0  0  0
    5.4261    6.3899   -1.2300 H   0  0  0  0  0
    7.0369    7.6115   -3.3603 H   0  0  0  0  0
    6.8134    5.9603   -2.8663 H   0  0  0  0  0
    9.0700    4.9121   -1.6255 H   0  0  0  0  0
   11.3455    4.2822   -2.3326 H   0  0  0  0  0
   12.4528    5.4670   -4.1945 H   0  0  0  0  0
    8.9465    7.9114   -4.7218 H   0  0  0  0  0
   10.7226    7.9193   -6.3979 H   0  0  0  0  0
   12.1045    6.8593   -6.2614 H   0  0  0  0  0
   13.0720    8.3299   -4.4387 H   0  0  0  0  0
   11.6708    9.3800   -4.5307 H   0  0  0  0  0
   12.7578   10.8778   -7.3796 H   0  0  0  0  0
    9.7830    8.7720   -1.1582 H   0  0  0  0  0
    9.2145   10.4588   -1.2562 H   0  0  0  0  0
    9.0437    9.4116   -2.6790 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  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  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
 11 12  1  0  0  0
 11 42  1  0  0  0
 11 43  1  0  0  0
 12 25  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 13 45  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 16 17  2  0  0  0
 16 47  1  0  0  0
 17 18  1  0  0  0
 17 48  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 19 49  1  0  0  0
 20 21  1  0  0  0
 20 50  1  0  0  0
 20 51  1  0  0  0
 21 22  1  0  0  0
 21 52  1  0  0  0
 21 53  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 54  1  0  0  0
 25 28  1  0  0  0
 25 27  2  0  0  0
 25 26  2  0  0  0
 28 55  1  0  0  0
 28 56  1  0  0  0
 28 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL549870

>  <PubChem CID>
45271237

>  <Formula>
C22H29NO4S

>  <Molecular Weight>
403.537000

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

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCC1=CC=C(C=C1)CN(CC2=CC=CC(=C2)CCC(=O)O)S(=O)(=O)C

>  <Isomeric SMILES>
CCCCC1=CC=C(C=C1)CN(CC2=CC=CC(=C2)CCC(=O)O)S(=O)(=O)C

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

>  <InChI Key>
WMJQFJNBLGORJF-UHFFFAOYSA-N

