
 CHEMBL364421

 54 56  0  0  0  0  0  0  0  0999 V2000
    7.3264    4.0190   -6.0341 C   0  0  0  0  0
    6.2744    4.9830   -5.5082 C   0  0  0  0  0
    6.1303    4.9432   -3.9882 C   0  0  0  0  0
    7.3529    5.4782   -3.2431 C   0  0  0  0  0
    7.1039    5.4920   -1.8353 O   0  0  0  0  0
    7.2467    4.3257   -1.1376 C   0  0  0  0  0
    6.5027    4.2627    0.0445 C   0  0  0  0  0
    6.5829    3.1508    0.8835 C   0  0  0  0  0
    7.4201    2.0896    0.5484 C   0  0  0  0  0
    8.1537    2.1351   -0.6434 C   0  0  0  0  0
    8.0832    3.2632   -1.4764 C   0  0  0  0  0
    9.0904    1.0385   -0.9958 C   0  0  0  0  0
   10.1659    1.3602   -1.4979 O   0  0  0  0  0
    8.8551   -0.3456   -0.7708 N   0  0  0  0  0
    9.8410   -1.3099   -0.5378 C   0  0  0  0  0
    9.2298   -2.5358   -0.3217 C   0  0  0  0  0
    7.8235   -2.3270   -0.4139 C   0  0  0  0  0
    7.6099   -0.9871   -0.7483 C   0  0  0  0  0
    6.3112   -0.5219   -1.0347 C   0  0  0  0  0
    5.2310   -1.3974   -0.8803 C   0  0  0  0  0
    5.4171   -2.7120   -0.4711 C   0  0  0  0  0
    6.7118   -3.1909   -0.2642 C   0  0  0  0  0
    4.2696   -3.4465   -0.3423 O   0  0  0  0  0
    4.3706   -4.6351    0.4340 C   0  0  0  0  0
    9.8998   -3.8464   -0.0451 C   0  0  0  0  0
    9.9900   -4.1285    1.4318 C   0  0  0  0  0
   10.8289   -3.6960    2.2066 O   0  0  0  0  0
    8.9998   -4.9293    1.8813 O   0  0  0  0  0
   11.2972   -0.9732   -0.4738 C   0  0  0  0  0
    7.3174    4.0137   -7.1286 H   0  0  0  0  0
    7.1314    2.9987   -5.6887 H   0  0  0  0  0
    8.3312    4.3068   -5.7121 H   0  0  0  0  0
    5.3080    4.7213   -5.9558 H   0  0  0  0  0
    6.5110    6.0012   -5.8376 H   0  0  0  0  0
    5.9047    3.9209   -3.6618 H   0  0  0  0  0
    5.2572    5.5423   -3.6983 H   0  0  0  0  0
    7.5142    6.5229   -3.5349 H   0  0  0  0  0
    8.2774    4.9543   -3.4978 H   0  0  0  0  0
    5.8576    5.0957    0.3164 H   0  0  0  0  0
    6.0027    3.1217    1.8026 H   0  0  0  0  0
    7.4980    1.2431    1.2268 H   0  0  0  0  0
    8.7132    3.2920   -2.3593 H   0  0  0  0  0
    6.1186    0.4910   -1.3737 H   0  0  0  0  0
    4.2235   -1.0379   -1.0794 H   0  0  0  0  0
    6.8942   -4.2268   -0.0012 H   0  0  0  0  0
    3.3587   -5.0252    0.5800 H   0  0  0  0  0
    4.7948   -4.4300    1.4232 H   0  0  0  0  0
    4.9485   -5.4011   -0.0927 H   0  0  0  0  0
   10.9135   -3.8762   -0.4603 H   0  0  0  0  0
    9.3625   -4.6666   -0.5369 H   0  0  0  0  0
    9.1719   -4.9847    2.8449 H   0  0  0  0  0
   11.4720   -0.0850    0.1416 H   0  0  0  0  0
   11.6975   -0.8047   -1.4777 H   0  0  0  0  0
   11.8721   -1.7851   -0.0177 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 12  1  0  0  0
 11 42  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
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 21 22  2  0  0  0
 21 23  1  0  0  0
 22 45  1  0  0  0
 23 24  1  0  0  0
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 24 48  1  0  0  0
 25 26  1  0  0  0
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 25 50  1  0  0  0
 26 28  1  0  0  0
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 29 53  1  0  0  0
 29 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL364421

>  <PubChem CID>
11234840

>  <Formula>
C23H25NO5

>  <Molecular Weight>
395.455000

>  <IUPAC Name>
2-[1-(3-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(=C1)C(=O)N2C(=C(C3=C2C=CC(=C3)OC)CC(=O)O)C

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

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

>  <InChI Key>
CHMGDCFWVDYLGZ-UHFFFAOYSA-N

