
 CHEMBL186244

 57 59  0  0  0  0  0  0  0  0999 V2000
    2.7731    6.5903    2.0319 C   0  0  0  0  0
    3.7079    5.5086    1.5138 C   0  0  0  0  0
    3.1180    4.1118    1.7111 C   0  0  0  0  0
    3.9991    2.9980    1.1441 C   0  0  0  0  0
    5.2346    2.9191    1.8559 O   0  0  0  0  0
    6.3952    3.1402    1.1711 C   0  0  0  0  0
    7.5330    2.5541    1.7351 C   0  0  0  0  0
    8.7923    2.7363    1.1575 C   0  0  0  0  0
    8.9137    3.5160    0.0040 C   0  0  0  0  0
    7.7863    4.1347   -0.5440 C   0  0  0  0  0
    6.5296    3.9406    0.0364 C   0  0  0  0  0
   10.2389    3.7739   -0.6021 C   0  0  0  0  0
   10.4829    4.9395   -0.9080 O   0  0  0  0  0
   11.2398    2.7892   -0.8266 N   0  0  0  0  0
   11.0047    1.4266   -1.0480 C   0  0  0  0  0
   12.2395    0.7724   -1.0620 C   0  0  0  0  0
   12.2500   -0.6372   -1.1939 C   0  0  0  0  0
   11.0658   -1.3574   -1.3760 C   0  0  0  0  0
    9.8562   -0.6815   -1.4171 C   0  0  0  0  0
    9.8080    0.7096   -1.2630 C   0  0  0  0  0
   11.2315   -2.7104   -1.4921 O   0  0  0  0  0
   10.1474   -3.4366   -2.0575 C   0  0  0  0  0
   13.2652    1.7639   -0.9487 C   0  0  0  0  0
   12.6232    3.0005   -0.8643 C   0  0  0  0  0
   13.2593    4.3619   -0.7255 C   0  0  0  0  0
   13.4421    4.7368    0.7468 C   0  0  0  0  0
   14.1375    6.0792    0.9010 C   0  0  0  0  0
   14.7132    1.5674   -0.9301 C   0  0  0  0  0
   15.5567    2.4201   -0.6945 O   0  0  0  0  0
   15.1242    0.3098   -1.2039 O   0  0  0  0  0
    3.2250    7.5776    1.8936 H   0  0  0  0  0
    2.5679    6.4560    3.0985 H   0  0  0  0  0
    1.8208    6.5752    1.4923 H   0  0  0  0  0
    4.6675    5.5906    2.0362 H   0  0  0  0  0
    3.8940    5.6878    0.4494 H   0  0  0  0  0
    2.1328    4.0589    1.2329 H   0  0  0  0  0
    2.9714    3.9412    2.7847 H   0  0  0  0  0
    4.1106    3.0848    0.0583 H   0  0  0  0  0
    3.4885    2.0424    1.3136 H   0  0  0  0  0
    7.4366    1.9558    2.6388 H   0  0  0  0  0
    9.6626    2.2818    1.6246 H   0  0  0  0  0
    7.8839    4.7820   -1.4135 H   0  0  0  0  0
    5.6843    4.4584   -0.4024 H   0  0  0  0  0
   13.1913   -1.1811   -1.1817 H   0  0  0  0  0
    8.9167   -1.2067   -1.5574 H   0  0  0  0  0
    8.8428    1.2035   -1.3205 H   0  0  0  0  0
   10.4718   -4.4740   -2.1846 H   0  0  0  0  0
    9.8838   -3.0451   -3.0458 H   0  0  0  0  0
    9.2806   -3.4406   -1.3893 H   0  0  0  0  0
   12.6944    5.1312   -1.2580 H   0  0  0  0  0
   14.2330    4.3641   -1.2283 H   0  0  0  0  0
   14.0342    3.9690    1.2599 H   0  0  0  0  0
   12.4707    4.7745    1.2540 H   0  0  0  0  0
   15.1231    6.0676    0.4247 H   0  0  0  0  0
   14.2764    6.3131    1.9612 H   0  0  0  0  0
   13.5451    6.8814    0.4502 H   0  0  0  0  0
   16.0982    0.3868   -1.1531 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  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 40  1  0  0  0
  8  9  2  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 42  1  0  0  0
 11 43  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 24  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 23  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 44  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 45  1  0  0  0
 20 46  1  0  0  0
 21 22  1  0  0  0
 22 47  1  0  0  0
 22 48  1  0  0  0
 22 49  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 25 51  1  0  0  0
 26 27  1  0  0  0
 26 52  1  0  0  0
 26 53  1  0  0  0
 27 54  1  0  0  0
 27 55  1  0  0  0
 27 56  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL186244

>  <PubChem CID>
44393681

>  <Formula>
C24H27NO5

>  <Molecular Weight>
409.482000

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

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCOC1=CC=C(C=C1)C(=O)N2C3=C(C=C(C=C3)OC)C(=C2CCC)C(=O)O

>  <Isomeric SMILES>
CCCCOC1=CC=C(C=C1)C(=O)N2C3=C(C=C(C=C3)OC)C(=C2CCC)C(=O)O

>  <InChI Std. ID>
InChI=1S/C24H27NO5/c1-4-6-14-30-17-10-8-16(9-11-17)23(26)25-20-13-12-18(29-3)15-19(20)22(24(27)28)21(25)7-5-2/h8-13,15H,4-7,14H2,1-3H3,(H,27,28)

>  <InChI Key>
MREIXXPWQSBOAX-UHFFFAOYSA-N

