
 CHEMBL117752

 52 54  0  0  0  0  0  0  0  0999 V2000
    4.1517   -6.4805    4.4290 C   0  0  0  0  0
    3.8725   -5.3760    5.2353 C   0  0  0  0  0
    3.5719   -4.1453    4.6522 C   0  0  0  0  0
    3.5389   -4.0312    3.2587 C   0  0  0  0  0
    3.8142   -5.1355    2.4468 C   0  0  0  0  0
    4.1246   -6.3611    3.0382 C   0  0  0  0  0
    3.1864   -2.4454    2.5507 S   0  0  0  0  0
    1.7663   -2.4036    2.2833 O   0  0  0  0  0
    3.8507   -1.4321    3.3394 O   0  0  0  0  0
    3.9368   -2.4806    1.0459 N   0  0  0  0  0
    5.3822   -2.2296    0.9788 C   0  0  0  0  0
    5.8948   -2.6544   -0.3995 C   0  0  0  0  0
    7.3995   -2.6240   -0.4912 C   0  0  0  0  0
    8.0833   -1.4124   -0.6594 C   0  0  0  0  0
    9.4833   -1.3838   -0.7490 C   0  0  0  0  0
   10.1951   -2.5903   -0.6718 C   0  0  0  0  0
    9.5276   -3.8093   -0.5032 C   0  0  0  0  0
    8.1309   -3.8162   -0.4112 C   0  0  0  0  0
   10.2994   -5.1048   -0.4829 C   0  0  0  0  0
   10.5160   -5.6401   -1.8912 C   0  0  0  0  0
   11.2725   -6.9312   -1.8291 C   0  0  0  0  0
   12.4814   -7.0533   -1.7423 O   0  0  0  0  0
   10.4670   -8.0097   -1.8221 O   0  0  0  0  0
   10.2128   -0.0825   -0.9698 C   0  0  0  0  0
   10.4995    0.1282   -2.3772 N   0  0  0  0  0
    9.6987    0.7646   -3.2855 C   0  0  0  0  0
   10.4111    0.7417   -4.4619 C   0  0  0  0  0
   11.6227    0.1248   -4.2859 N   0  0  0  0  0
   11.6493   -0.2315   -3.0215 C   0  0  0  0  0
    4.3883   -7.4381    4.8867 H   0  0  0  0  0
    3.8901   -5.4746    6.3181 H   0  0  0  0  0
    3.3590   -3.2847    5.2832 H   0  0  0  0  0
    3.7867   -5.0556    1.3636 H   0  0  0  0  0
    4.3426   -7.2261    2.4163 H   0  0  0  0  0
    3.3365   -2.0903    0.3195 H   0  0  0  0  0
    5.8984   -2.7952    1.7624 H   0  0  0  0  0
    5.5742   -1.1626    1.1370 H   0  0  0  0  0
    5.4710   -2.0047   -1.1765 H   0  0  0  0  0
    5.5332   -3.6640   -0.6365 H   0  0  0  0  0
    7.5192   -0.4840   -0.7351 H   0  0  0  0  0
   11.2806   -2.5856   -0.7589 H   0  0  0  0  0
    7.6078   -4.7638   -0.2907 H   0  0  0  0  0
    9.7653   -5.8433    0.1292 H   0  0  0  0  0
   11.2623   -4.9504    0.0214 H   0  0  0  0  0
   11.0904   -4.9387   -2.5080 H   0  0  0  0  0
    9.5657   -5.8012   -2.4144 H   0  0  0  0  0
   11.0852   -8.7690   -1.7690 H   0  0  0  0  0
   11.1613   -0.0684   -0.4200 H   0  0  0  0  0
    9.6222    0.7701   -0.6144 H   0  0  0  0  0
    8.7247    1.1598   -3.0355 H   0  0  0  0  0
   10.1185    1.1392   -5.4250 H   0  0  0  0  0
   12.4654   -0.7465   -2.5316 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3  4  2  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  6 34  1  0  0  0
  7 10  1  0  0  0
  7  9  2  0  0  0
  7  8  2  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 12 39  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 15 16  2  0  0  0
 15 24  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 18 42  1  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 19 44  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 20 46  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 47  1  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
 24 49  1  0  0  0
 25 26  1  0  0  0
 25 29  1  0  0  0
 26 27  2  0  0  0
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 29 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL117752

>  <PubChem CID>
10835548

>  <Formula>
C21H23N3O4S

>  <Molecular Weight>
413.492000

>  <IUPAC Name>
3-[3-[2-(benzenesulfonamido)ethyl]-5-(imidazol-1-ylmethyl)phenyl]propanoic acid

>  <XlogP>
2.300

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C=C1)S(=O)(=O)NCCC2=CC(=CC(=C2)CCC(=O)O)CN3C=CN=C3

>  <Isomeric SMILES>
C1=CC=C(C=C1)S(=O)(=O)NCCC2=CC(=CC(=C2)CCC(=O)O)CN3C=CN=C3

>  <InChI Std. ID>
InChI=1S/C21H23N3O4S/c25-21(26)7-6-17-12-18(14-19(13-17)15-24-11-10-22-16-24)8-9-23-29(27,28)20-4-2-1-3-5-20/h1-5,10-14,16,23H,6-9,15H2,(H,25,26)

>  <InChI Key>
DOUQUVSMHBZKHU-UHFFFAOYSA-N

