
 CHEMBL182572

 50 52  0  0  0  0  0  0  0  0999 V2000
    2.4956    0.3757   -1.5272 C   0  0  0  0  0
    2.7560    1.7828   -1.0142 C   0  0  0  0  0
    3.9347    1.8173   -0.0444 C   0  0  0  0  0
    4.1567    3.2205    0.5181 C   0  0  0  0  0
    5.2623    3.2175    1.4270 O   0  0  0  0  0
    6.5051    3.4013    0.8886 C   0  0  0  0  0
    7.5349    2.6631    1.4803 C   0  0  0  0  0
    8.8533    2.7953    1.0345 C   0  0  0  0  0
    9.1388    3.6693   -0.0171 C   0  0  0  0  0
    8.1195    4.4497   -0.5743 C   0  0  0  0  0
    6.8047    4.3160   -0.1204 C   0  0  0  0  0
   10.5246    3.8676   -0.4932 C   0  0  0  0  0
   10.8901    5.0382   -0.6055 O   0  0  0  0  0
   11.4544    2.8392   -0.8150 N   0  0  0  0  0
   11.1772    1.5137   -1.1780 C   0  0  0  0  0
   12.3781    0.8273   -1.3118 C   0  0  0  0  0
   13.4288    1.7693   -1.1318 C   0  0  0  0  0
   14.8366    1.6699   -1.2038 C   0  0  0  0  0
   15.6306    2.7996   -0.9952 C   0  0  0  0  0
   15.0417    4.0227   -0.7108 C   0  0  0  0  0
   13.6517    4.1450   -0.6304 C   0  0  0  0  0
   12.8474    3.0072   -0.8539 C   0  0  0  0  0
   12.5619   -0.6208   -1.6491 C   0  0  0  0  0
   12.7079   -0.8352   -3.1337 C   0  0  0  0  0
   11.8005   -0.9272   -3.9460 O   0  0  0  0  0
   13.9932   -0.9036   -3.5385 O   0  0  0  0  0
    9.8084    0.9831   -1.4597 C   0  0  0  0  0
    1.6612    0.3790   -2.2357 H   0  0  0  0  0
    2.2390   -0.2994   -0.7045 H   0  0  0  0  0
    3.3755   -0.0256   -2.0399 H   0  0  0  0  0
    1.8523    2.1575   -0.5198 H   0  0  0  0  0
    2.9580    2.4439   -1.8651 H   0  0  0  0  0
    4.8443    1.4699   -0.5491 H   0  0  0  0  0
    3.7658    1.1202    0.7859 H   0  0  0  0  0
    3.2772    3.5159    1.1021 H   0  0  0  0  0
    4.2510    3.9611   -0.2813 H   0  0  0  0  0
    7.3059    1.9838    2.2984 H   0  0  0  0  0
    9.6412    2.2242    1.5192 H   0  0  0  0  0
    8.3502    5.1777   -1.3500 H   0  0  0  0  0
    6.0473    4.9669   -0.5442 H   0  0  0  0  0
   15.3096    0.7189   -1.4345 H   0  0  0  0  0
   16.7125    2.7190   -1.0595 H   0  0  0  0  0
   15.6644    4.8995   -0.5491 H   0  0  0  0  0
   13.2160    5.1140   -0.4026 H   0  0  0  0  0
   11.7136   -1.2211   -1.3009 H   0  0  0  0  0
   13.4402   -1.0320   -1.1377 H   0  0  0  0  0
   13.9282   -0.9748   -4.5141 H   0  0  0  0  0
    9.1593    1.7386   -1.9094 H   0  0  0  0  0
    9.3497    0.5904   -0.5485 H   0  0  0  0  0
    9.8537    0.1577   -2.1778 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  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 37  1  0  0  0
  8  9  2  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 39  1  0  0  0
 11 40  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 22  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 27  1  0  0  0
 16 17  1  0  0  0
 16 23  1  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 41  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 44  1  0  0  0
 23 24  1  0  0  0
 23 45  1  0  0  0
 23 46  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 47  1  0  0  0
 27 48  1  0  0  0
 27 49  1  0  0  0
 27 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL182572

>  <PubChem CID>
11187675

>  <Formula>
C22H23NO4

>  <Molecular Weight>
365.429000

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

>  <XlogP>
4.900

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCOC1=CC=C(C=C1)C(=O)N2C(=C(C3=CC=CC=C32)CC(=O)O)C

>  <Isomeric SMILES>
CCCCOC1=CC=C(C=C1)C(=O)N2C(=C(C3=CC=CC=C32)CC(=O)O)C

>  <InChI Std. ID>
InChI=1S/C22H23NO4/c1-3-4-13-27-17-11-9-16(10-12-17)22(26)23-15(2)19(14-21(24)25)18-7-5-6-8-20(18)23/h5-12H,3-4,13-14H2,1-2H3,(H,24,25)

>  <InChI Key>
UOSTZGUQPUPGOE-UHFFFAOYSA-N

