
 CHEMBL183933

 53 55  0  0  0  0  0  0  0  0999 V2000
   13.5415   11.2109    1.1853 C   0  0  0  0  0
   12.0952   11.0357    0.7512 C   0  0  0  0  0
   11.9822   10.1266   -0.4704 C   0  0  0  0  0
   10.5328    9.9914   -0.9360 C   0  0  0  0  0
   10.4584    9.1232   -2.0726 O   0  0  0  0  0
   10.3380    7.7880   -1.8025 C   0  0  0  0  0
   11.0908    6.9294   -2.6096 C   0  0  0  0  0
   11.0225    5.5446   -2.4298 C   0  0  0  0  0
   10.2010    5.0219   -1.4280 C   0  0  0  0  0
    9.3980    5.8762   -0.6630 C   0  0  0  0  0
    9.4650    7.2577   -0.8537 C   0  0  0  0  0
   10.0834    3.5660   -1.2114 C   0  0  0  0  0
    8.9326    3.1270   -1.1960 O   0  0  0  0  0
   11.1587    2.6505   -1.0211 N   0  0  0  0  0
   12.4820    2.9375   -0.6541 C   0  0  0  0  0
   13.2182    1.7588   -0.6790 C   0  0  0  0  0
   12.3101    0.6965   -0.9422 C   0  0  0  0  0
   11.0467    1.2543   -1.1346 C   0  0  0  0  0
    9.9383    0.4308   -1.4214 C   0  0  0  0  0
   10.1126   -0.9562   -1.4773 C   0  0  0  0  0
   11.3589   -1.5356   -1.2574 C   0  0  0  0  0
   12.4634   -0.7080   -1.0127 C   0  0  0  0  0
   11.5341   -3.0233   -1.3314 C   0  0  0  0  0
   14.6836    1.5979   -0.4102 C   0  0  0  0  0
   14.9591    1.2888    1.0373 C   0  0  0  0  0
   15.0631    2.0988    1.9457 O   0  0  0  0  0
   15.0728   -0.0324    1.2886 O   0  0  0  0  0
   12.9742    4.2827   -0.2275 C   0  0  0  0  0
   13.5959   11.8478    2.0740 H   0  0  0  0  0
   14.1335   11.6817    0.3938 H   0  0  0  0  0
   13.9987   10.2467    1.4298 H   0  0  0  0  0
   11.6651   12.0186    0.5282 H   0  0  0  0  0
   11.5203   10.6108    1.5822 H   0  0  0  0  0
   12.3931    9.1365   -0.2381 H   0  0  0  0  0
   12.5897   10.5189   -1.2958 H   0  0  0  0  0
   10.1692   10.9704   -1.2684 H   0  0  0  0  0
    9.8792    9.6876   -0.1129 H   0  0  0  0  0
   11.7329    7.3451   -3.3826 H   0  0  0  0  0
   11.6058    4.8910   -3.0736 H   0  0  0  0  0
    8.7075    5.4658    0.0712 H   0  0  0  0  0
    8.8011    7.8923   -0.2753 H   0  0  0  0  0
    8.9488    0.8460   -1.5927 H   0  0  0  0  0
    9.2475   -1.5810   -1.6913 H   0  0  0  0  0
   13.4440   -1.1499   -0.8529 H   0  0  0  0  0
   10.5977   -3.5420   -1.0995 H   0  0  0  0  0
   12.2795   -3.3622   -0.6038 H   0  0  0  0  0
   11.8582   -3.3139   -2.3353 H   0  0  0  0  0
   15.2378    2.5060   -0.6759 H   0  0  0  0  0
   15.1093    0.8046   -1.0368 H   0  0  0  0  0
   15.1807   -0.0784    2.2616 H   0  0  0  0  0
   12.2176    4.8396    0.3305 H   0  0  0  0  0
   13.3109    4.8641   -1.0899 H   0  0  0  0  0
   13.8321    4.1854    0.4463 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  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 40  1  0  0  0
 11 41  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 18  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 28  1  0  0  0
 16 17  1  0  0  0
 16 24  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 42  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 21 22  2  0  0  0
 21 23  1  0  0  0
 22 44  1  0  0  0
 23 45  1  0  0  0
 23 46  1  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 27  1  0  0  0
 25 26  2  0  0  0
 27 50  1  0  0  0
 28 51  1  0  0  0
 28 52  1  0  0  0
 28 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL183933

>  <PubChem CID>
11314979

>  <Formula>
C23H25NO4

>  <Molecular Weight>
379.456000

>  <IUPAC Name>
2-[1-(4-butoxybenzoyl)-2,5-dimethylindol-3-yl]acetic acid

>  <XlogP>
5.300

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCOC1=CC=C(C=C1)C(=O)N2C(=C(C3=C2C=CC(=C3)C)CC(=O)O)C

>  <Isomeric SMILES>
CCCCOC1=CC=C(C=C1)C(=O)N2C(=C(C3=C2C=CC(=C3)C)CC(=O)O)C

>  <InChI Std. ID>
InChI=1S/C23H25NO4/c1-4-5-12-28-18-9-7-17(8-10-18)23(27)24-16(3)19(14-22(25)26)20-13-15(2)6-11-21(20)24/h6-11,13H,4-5,12,14H2,1-3H3,(H,25,26)

>  <InChI Key>
GKSICVCQOHLSNK-UHFFFAOYSA-N

