
 CHEMBL185369

 60 62  0  0  0  0  0  0  0  0999 V2000
   12.9725   11.1179    1.7595 C   0  0  0  0  0
   11.5595   10.9896    1.2127 C   0  0  0  0  0
   11.5182   10.0956   -0.0237 C   0  0  0  0  0
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   10.1030    9.1832   -1.7801 O   0  0  0  0  0
   10.0389    7.8334   -1.5697 C   0  0  0  0  0
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   10.6640    5.6543   -2.4495 C   0  0  0  0  0
   10.0319    5.0460   -1.3643 C   0  0  0  0  0
    9.3542    5.8209   -0.4174 C   0  0  0  0  0
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    9.9800    3.5787   -1.2348 C   0  0  0  0  0
    8.8455    3.0998   -1.1976 O   0  0  0  0  0
   11.0948    2.6963   -1.1352 N   0  0  0  0  0
   12.4346    3.0217   -0.8683 C   0  0  0  0  0
   13.1942    1.8596   -0.9186 C   0  0  0  0  0
   12.2987    0.7705   -1.1035 C   0  0  0  0  0
   11.0150    1.2973   -1.2434 C   0  0  0  0  0
    9.9156    0.4440   -1.4730 C   0  0  0  0  0
   10.1249   -0.9386   -1.5118 C   0  0  0  0  0
   11.3894   -1.4811   -1.3269 C   0  0  0  0  0
   12.4845   -0.6329   -1.1499 C   0  0  0  0  0
   11.4464   -2.8488   -1.3592 O   0  0  0  0  0
   12.5660   -3.4384   -0.7078 C   0  0  0  0  0
   14.6811    1.7425   -0.7457 C   0  0  0  0  0
   15.0778    1.4830    0.7076 C   0  0  0  0  0
   16.5872    1.3421    0.8501 C   0  0  0  0  0
   16.9556    1.1188    2.2864 C   0  0  0  0  0
   17.1830    1.9838    3.1141 O   0  0  0  0  0
   16.9764   -0.1842    2.6226 O   0  0  0  0  0
   12.9276    4.3896   -0.5247 C   0  0  0  0  0
   12.9762   11.7404    2.6599 H   0  0  0  0  0
   13.6357   11.5832    1.0232 H   0  0  0  0  0
   13.3840   10.1379    2.0217 H   0  0  0  0  0
   11.1772   11.9877    0.9687 H   0  0  0  0  0
   10.9088   10.5740    1.9909 H   0  0  0  0  0
   11.8625    9.0875    0.2363 H   0  0  0  0  0
   12.2174   10.4647   -0.7841 H   0  0  0  0  0
    9.8379   11.0320   -0.9823 H   0  0  0  0  0
    9.3570    9.7601    0.1114 H   0  0  0  0  0
   11.1613    7.5323   -3.3829 H   0  0  0  0  0
   11.1482    5.0611   -3.2202 H   0  0  0  0  0
    8.8080    5.3417    0.3922 H   0  0  0  0  0
    8.8019    7.7805    0.2177 H   0  0  0  0  0
    8.9094    0.8292   -1.6078 H   0  0  0  0  0
    9.2751   -1.5981   -1.6728 H   0  0  0  0  0
   13.4877   -1.0266   -1.0401 H   0  0  0  0  0
   12.3740   -4.5120   -0.6211 H   0  0  0  0  0
   12.6969   -3.0417    0.3050 H   0  0  0  0  0
   13.4752   -3.3089   -1.3023 H   0  0  0  0  0
   15.1687    2.6557   -1.1087 H   0  0  0  0  0
   15.0555    0.9303   -1.3817 H   0  0  0  0  0
   14.5862    0.5730    1.0762 H   0  0  0  0  0
   14.7194    2.3004    1.3471 H   0  0  0  0  0
   17.1042    2.2440    0.5038 H   0  0  0  0  0
   16.9690    0.5106    0.2469 H   0  0  0  0  0
   17.1997   -0.1811    3.5771 H   0  0  0  0  0
   12.2377    4.9175    0.1375 H   0  0  0  0  0
   13.1091    4.9754   -1.4290 H   0  0  0  0  0
   13.8780    4.3369    0.0164 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  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 41  1  0  0  0
  8  9  2  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 43  1  0  0  0
 11 44  1  0  0  0
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 12 13  2  0  0  0
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 31 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL185369

>  <PubChem CID>
11418818

>  <Formula>
C25H29NO5

>  <Molecular Weight>
423.509000

>  <IUPAC Name>
4-[1-(4-butoxybenzoyl)-5-methoxy-2-methylindol-3-yl]butanoic acid

>  <XlogP>
5.500

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C25H29NO5/c1-4-5-15-31-19-11-9-18(10-12-19)25(29)26-17(2)21(7-6-8-24(27)28)22-16-20(30-3)13-14-23(22)26/h9-14,16H,4-8,15H2,1-3H3,(H,27,28)

>  <InChI Key>
OGNGNXGCXSFDBN-UHFFFAOYSA-N

