
 CHEMBL361098

 51 53  0  0  0  0  0  0  0  0999 V2000
    2.0450    5.8068    1.6884 C   0  0  0  0  0
    2.6587    5.6411    3.0712 C   0  0  0  0  0
    3.6543    4.4829    3.1622 C   0  0  0  0  0
    4.8729    4.6744    2.2631 C   0  0  0  0  0
    5.7711    3.5785    2.4529 O   0  0  0  0  0
    6.9437    3.6321    1.7456 C   0  0  0  0  0
    7.3003    4.6326    0.8395 C   0  0  0  0  0
    8.5401    4.5911    0.1960 C   0  0  0  0  0
    9.4326    3.5427    0.4434 C   0  0  0  0  0
    9.0836    2.5430    1.3578 C   0  0  0  0  0
    7.8370    2.5861    1.9932 C   0  0  0  0  0
   10.7735    3.5921   -0.1993 C   0  0  0  0  0
   11.2502    4.7055   -0.4105 O   0  0  0  0  0
   11.5591    2.4656   -0.5571 N   0  0  0  0  0
   12.9550    2.4178   -0.5589 C   0  0  0  0  0
   13.3625    1.1289   -0.8923 C   0  0  0  0  0
   12.1716    0.3655   -1.1183 C   0  0  0  0  0
   11.0790    1.2279   -0.9898 C   0  0  0  0  0
    9.7767    0.8005   -1.3209 C   0  0  0  0  0
    9.5678   -0.5317   -1.6974 C   0  0  0  0  0
   10.6271   -1.4250   -1.7629 C   0  0  0  0  0
   11.9223   -0.9811   -1.4769 C   0  0  0  0  0
   10.5360   -2.7512   -2.0869 O   0  0  0  0  0
    9.3475   -3.1648   -2.7496 C   0  0  0  0  0
   14.7513    0.6964   -1.0060 C   0  0  0  0  0
   15.7301    1.4243   -1.0641 O   0  0  0  0  0
   14.9318   -0.6441   -1.0360 O   0  0  0  0  0
   13.7965    3.5975   -0.1795 C   0  0  0  0  0
    1.2760    6.5855    1.7080 H   0  0  0  0  0
    1.5784    4.8760    1.3513 H   0  0  0  0  0
    2.7942    6.1060    0.9492 H   0  0  0  0  0
    1.8529    5.4686    3.7941 H   0  0  0  0  0
    3.1505    6.5769    3.3621 H   0  0  0  0  0
    3.1590    3.5358    2.9156 H   0  0  0  0  0
    3.9901    4.3794    4.2019 H   0  0  0  0  0
    5.3678    5.6158    2.5327 H   0  0  0  0  0
    4.5562    4.6996    1.2150 H   0  0  0  0  0
    6.6476    5.4700    0.6183 H   0  0  0  0  0
    8.8130    5.3947   -0.4875 H   0  0  0  0  0
    9.7693    1.7356    1.6032 H   0  0  0  0  0
    7.5669    1.8062    2.7027 H   0  0  0  0  0
    8.9273    1.4782   -1.3016 H   0  0  0  0  0
    8.5511   -0.8372   -1.9249 H   0  0  0  0  0
   12.7462   -1.6853   -1.5619 H   0  0  0  0  0
    9.4582   -4.2238   -3.0024 H   0  0  0  0  0
    9.2076   -2.6099   -3.6835 H   0  0  0  0  0
    8.4721   -3.0721   -2.0991 H   0  0  0  0  0
   15.9025   -0.7262   -1.1043 H   0  0  0  0  0
   13.3634    4.1511    0.6595 H   0  0  0  0  0
   13.9143    4.2706   -1.0344 H   0  0  0  0  0
   14.7921    3.2946    0.1553 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 25  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 24  1  0  0  0
 24 45  1  0  0  0
 24 46  1  0  0  0
 24 47  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 48  1  0  0  0
 28 49  1  0  0  0
 28 50  1  0  0  0
 28 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL361098

>  <PubChem CID>
11406401

>  <Formula>
C22H23NO5

>  <Molecular Weight>
381.428000

>  <IUPAC Name>
1-(4-butoxybenzoyl)-5-methoxy-2-methylindole-3-carboxylic acid

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C22H23NO5/c1-4-5-12-28-16-8-6-15(7-9-16)21(24)23-14(2)20(22(25)26)18-13-17(27-3)10-11-19(18)23/h6-11,13H,4-5,12H2,1-3H3,(H,25,26)

>  <InChI Key>
FFDFWESIOXOETM-UHFFFAOYSA-N

