
 CHEMBL361452

 54 56  0  0  0  0  0  0  0  0999 V2000
    5.8036    2.1936    4.2577 C   0  0  0  0  0
    6.4038    0.9451    3.6315 C   0  0  0  0  0
    7.0799    1.2568    2.2997 C   0  0  0  0  0
    7.7394    0.0181    1.6985 C   0  0  0  0  0
    8.2777    0.3916    0.4267 O   0  0  0  0  0
    8.9115   -0.6225   -0.2372 C   0  0  0  0  0
    9.9656   -1.3403    0.3309 C   0  0  0  0  0
   10.6391   -2.3097   -0.4196 C   0  0  0  0  0
   10.2885   -2.5434   -1.7505 C   0  0  0  0  0
    9.2600   -1.8090   -2.3370 C   0  0  0  0  0
    8.5645   -0.8667   -1.5708 C   0  0  0  0  0
    7.4697   -0.1140   -2.1964 C   0  0  0  0  0
    7.8039    0.7603   -2.9963 O   0  0  0  0  0
    6.0826   -0.3442   -1.9726 N   0  0  0  0  0
    5.4744   -1.4991   -1.4533 C   0  0  0  0  0
    4.0950   -1.3294   -1.4871 C   0  0  0  0  0
    3.8361   -0.0176   -1.9744 C   0  0  0  0  0
    5.0629    0.5683   -2.2846 C   0  0  0  0  0
    5.1212    1.8782   -2.8003 C   0  0  0  0  0
    3.9281    2.5789   -3.0047 C   0  0  0  0  0
    2.6967    2.0163   -2.6917 C   0  0  0  0  0
    2.6420    0.7148   -2.1872 C   0  0  0  0  0
    1.6155    2.8190   -2.9386 O   0  0  0  0  0
    0.4036    2.4619   -2.2846 C   0  0  0  0  0
    3.0459   -2.3308   -1.1060 C   0  0  0  0  0
    2.5876   -2.1710    0.3195 C   0  0  0  0  0
    1.4672   -1.8480    0.6801 O   0  0  0  0  0
    3.5364   -2.4670    1.2333 O   0  0  0  0  0
    6.2155   -2.7208   -1.0188 C   0  0  0  0  0
    5.3102    1.9439    5.2022 H   0  0  0  0  0
    5.0603    2.6478    3.5949 H   0  0  0  0  0
    6.5787    2.9381    4.4666 H   0  0  0  0  0
    5.6126    0.2019    3.4792 H   0  0  0  0  0
    7.1300    0.5087    4.3270 H   0  0  0  0  0
    7.8394    2.0380    2.4328 H   0  0  0  0  0
    6.3504    1.6660    1.5895 H   0  0  0  0  0
    6.9949   -0.7749    1.5631 H   0  0  0  0  0
    8.5246   -0.3327    2.3768 H   0  0  0  0  0
   10.3021   -1.1343    1.3426 H   0  0  0  0  0
   11.4605   -2.8652    0.0281 H   0  0  0  0  0
   10.8293   -3.2849   -2.3340 H   0  0  0  0  0
    8.9976   -1.9715   -3.3797 H   0  0  0  0  0
    6.0677    2.3552   -3.0397 H   0  0  0  0  0
    3.9702    3.5889   -3.4064 H   0  0  0  0  0
    1.6953    0.2412   -1.9545 H   0  0  0  0  0
   -0.3207    3.2621   -2.4654 H   0  0  0  0  0
    0.5468    2.3799   -1.2017 H   0  0  0  0  0
   -0.0127    1.5388   -2.6998 H   0  0  0  0  0
    3.3863   -3.3608   -1.2544 H   0  0  0  0  0
    2.1693   -2.2170   -1.7555 H   0  0  0  0  0
    3.0877   -2.3074    2.0898 H   0  0  0  0  0
    6.8489   -2.5151   -0.1539 H   0  0  0  0  0
    6.8138   -3.1276   -1.8379 H   0  0  0  0  0
    5.5329   -3.5174   -0.7088 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  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 39  1  0  0  0
  8  9  2  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
 10 11  2  0  0  0
 10 42  1  0  0  0
 11 12  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 29  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 43  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 21 22  2  0  0  0
 21 23  1  0  0  0
 22 45  1  0  0  0
 23 24  1  0  0  0
 24 46  1  0  0  0
 24 47  1  0  0  0
 24 48  1  0  0  0
 25 26  1  0  0  0
 25 49  1  0  0  0
 25 50  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
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 29 52  1  0  0  0
 29 53  1  0  0  0
 29 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL361452

>  <PubChem CID>
11406789

>  <Formula>
C23H25NO5

>  <Molecular Weight>
395.455000

>  <IUPAC Name>
2-[1-(2-butoxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid

>  <XlogP>
4.900

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCOC1=CC=CC=C1C(=O)N2C(=C(C3=C2C=CC(=C3)OC)CC(=O)O)C

>  <Isomeric SMILES>
CCCCOC1=CC=CC=C1C(=O)N2C(=C(C3=C2C=CC(=C3)OC)CC(=O)O)C

>  <InChI Std. ID>
InChI=1S/C23H25NO5/c1-4-5-12-29-21-9-7-6-8-17(21)23(27)24-15(2)18(14-22(25)26)19-13-16(28-3)10-11-20(19)24/h6-11,13H,4-5,12,14H2,1-3H3,(H,25,26)

>  <InChI Key>
YRYWUFDCDFYVLK-UHFFFAOYSA-N

