
 CHEMBL47372

 56 59  0  0  0  0  0  0  0  0999 V2000
    4.7349    4.5203    1.9282 C   0  0  0  0  0
    4.9290    3.0416    1.7613 C   0  0  0  0  0
    4.1913    2.3383    0.7995 C   0  0  0  0  0
    4.3643    0.9634    0.6456 C   0  0  0  0  0
    5.2775    0.2895    1.4611 C   0  0  0  0  0
    5.9891    0.9676    2.4517 C   0  0  0  0  0
    5.8097    2.3437    2.6005 C   0  0  0  0  0
    5.5372   -1.4441    1.2034 S   0  0  0  0  0
    6.4860   -1.9368    2.1783 O   0  0  0  0  0
    4.2311   -2.0530    1.0569 O   0  0  0  0  0
    6.2389   -1.4709   -0.3367 N   0  0  0  0  0
    7.6514   -1.3223   -0.4315 C   0  0  0  0  0
    8.4340   -2.4691   -0.5728 C   0  0  0  0  0
    9.8400   -2.3563   -0.6096 C   0  0  0  0  0
   10.4156   -1.0855   -0.5228 C   0  0  0  0  0
    9.6354    0.0734   -0.3731 C   0  0  0  0  0
    8.2436   -0.0691   -0.3201 C   0  0  0  0  0
   11.7798   -1.2619   -0.6214 N   0  0  0  0  0
   12.0801   -2.5961   -0.7235 C   0  0  0  0  0
   10.9001   -3.3162   -0.7128 C   0  0  0  0  0
   10.7493   -4.7977   -0.8489 C   0  0  0  0  0
   10.8903   -5.4137    0.5260 C   0  0  0  0  0
    9.9750   -5.1402    1.5593 C   0  0  0  0  0
   10.0828   -5.7752    2.7979 C   0  0  0  0  0
   11.0980   -6.6975    3.0073 C   0  0  0  0  0
   12.0119   -6.9919    2.0037 C   0  0  0  0  0
   11.9096   -6.3518    0.7663 C   0  0  0  0  0
   11.1932   -7.3189    4.1902 F   0  0  0  0  0
   12.7742   -0.2017   -0.6720 C   0  0  0  0  0
   13.2881    0.1743    0.7080 C   0  0  0  0  0
   14.2957    1.2766    0.5849 C   0  0  0  0  0
   14.9562    1.5582   -0.4013 O   0  0  0  0  0
   14.4491    1.9617    1.7326 O   0  0  0  0  0
    5.6608    4.9979    2.2653 H   0  0  0  0  0
    3.9457    4.7154    2.6602 H   0  0  0  0  0
    4.4592    4.9865    0.9762 H   0  0  0  0  0
    3.4825    2.8601    0.1597 H   0  0  0  0  0
    3.7969    0.4270   -0.1113 H   0  0  0  0  0
    6.6873    0.4399    3.0978 H   0  0  0  0  0
    6.3672    2.8719    3.3716 H   0  0  0  0  0
    5.8054   -2.1935   -0.9099 H   0  0  0  0  0
    7.9698   -3.4481   -0.6301 H   0  0  0  0  0
   10.0857    1.0579   -0.2963 H   0  0  0  0  0
    7.6312    0.8218   -0.2107 H   0  0  0  0  0
   13.1060   -2.9320   -0.8071 H   0  0  0  0  0
   11.5144   -5.1841   -1.5332 H   0  0  0  0  0
    9.7771   -5.0692   -1.2751 H   0  0  0  0  0
    9.1654   -4.4294    1.4139 H   0  0  0  0  0
    9.3762   -5.5576    3.5925 H   0  0  0  0  0
   12.7923   -7.7227    2.1876 H   0  0  0  0  0
   12.6246   -6.5998   -0.0151 H   0  0  0  0  0
   12.3244    0.6601   -1.1790 H   0  0  0  0  0
   13.5901   -0.5520   -1.3165 H   0  0  0  0  0
   13.7658   -0.6808    1.1982 H   0  0  0  0  0
   12.4581    0.5162    1.3366 H   0  0  0  0  0
   15.1391    2.6295    1.5328 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  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  4  5  2  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 39  1  0  0  0
  7 40  1  0  0  0
  8 11  1  0  0  0
  8 10  2  0  0  0
  8  9  2  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 14 15  2  0  0  0
 14 20  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 43  1  0  0  0
 17 44  1  0  0  0
 18 19  1  0  0  0
 18 29  1  0  0  0
 19 20  2  0  0  0
 19 45  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 21 47  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 24 25  2  0  0  0
 24 49  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 50  1  0  0  0
 27 51  1  0  0  0
 29 30  1  0  0  0
 29 52  1  0  0  0
 29 53  1  0  0  0
 30 31  1  0  0  0
 30 54  1  0  0  0
 30 55  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL47372

>  <PubChem CID>
18926517

>  <Formula>
C25H23FN2O4S

>  <Molecular Weight>
466.527000

>  <IUPAC Name>
3-[3-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)sulfonylamino]indol-1-yl]propanoic acid

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC2=CC3=C(C=C2)N(C=C3CC4=CC=C(C=C4)F)CCC(=O)O

>  <Isomeric SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC2=CC3=C(C=C2)N(C=C3CC4=CC=C(C=C4)F)CCC(=O)O

>  <InChI Std. ID>
InChI=1S/C25H23FN2O4S/c1-17-2-9-22(10-3-17)33(31,32)27-21-8-11-24-23(15-21)19(16-28(24)13-12-25(29)30)14-18-4-6-20(26)7-5-18/h2-11,15-16,27H,12-14H2,1H3,(H,29,30)

>  <InChI Key>
HOLZDDPAUNSDQY-UHFFFAOYSA-N

