
 CHEMBL185277

 63 65  0  0  0  0  0  0  0  0999 V2000
   13.2615   11.2305    1.4230 C   0  0  0  0  0
   11.8324   11.1253    0.9146 C   0  0  0  0  0
   11.7297   10.1665   -0.2687 C   0  0  0  0  0
   10.3099   10.1154   -0.8323 C   0  0  0  0  0
   10.2415    9.2137   -1.9415 O   0  0  0  0  0
   10.1469    7.8790   -1.6616 C   0  0  0  0  0
   10.7551    7.0293   -2.5922 C   0  0  0  0  0
   10.7192    5.6423   -2.4236 C   0  0  0  0  0
   10.0718    5.1064   -1.3086 C   0  0  0  0  0
    9.4127    5.9478   -0.4063 C   0  0  0  0  0
    9.4533    7.3332   -0.5814 C   0  0  0  0  0
    9.9888    3.6486   -1.1018 C   0  0  0  0  0
    8.8484    3.2010   -0.9673 O   0  0  0  0  0
   11.0844    2.7413   -1.0344 N   0  0  0  0  0
   12.4374    3.0385   -0.8109 C   0  0  0  0  0
   13.1713    1.8616   -0.8895 C   0  0  0  0  0
   12.2472    0.7914   -1.0466 C   0  0  0  0  0
   10.9701    1.3448   -1.1378 C   0  0  0  0  0
    9.8454    0.5172   -1.3312 C   0  0  0  0  0
   10.0238   -0.8690   -1.3838 C   0  0  0  0  0
   11.2826   -1.4395   -1.2481 C   0  0  0  0  0
   12.4012   -0.6153   -1.1059 C   0  0  0  0  0
   11.3075   -2.8076   -1.2905 O   0  0  0  0  0
   12.4487   -3.4280   -0.7095 C   0  0  0  0  0
   14.6607    1.7159   -0.7660 C   0  0  0  0  0
   15.1008    1.4443    0.6744 C   0  0  0  0  0
   16.6190    1.2984    0.7720 C   0  0  0  0  0
   17.0599    1.0371    2.2065 C   0  0  0  0  0
   18.5512    0.8834    2.2761 C   0  0  0  0  0
   19.1772   -0.1509    2.1184 O   0  0  0  0  0
   19.1863    2.0504    2.4905 O   0  0  0  0  0
   12.9657    4.3944   -0.4730 C   0  0  0  0  0
   13.3091   11.9033    2.2851 H   0  0  0  0  0
   13.9244   11.6267    0.6469 H   0  0  0  0  0
   13.6422   10.2522    1.7336 H   0  0  0  0  0
   11.4810   12.1216    0.6229 H   0  0  0  0  0
   11.1855   10.7780    1.7286 H   0  0  0  0  0
   12.0492    9.1633    0.0378 H   0  0  0  0  0
   12.4193   10.4706   -1.0662 H   0  0  0  0  0
   10.0491   11.1051   -1.2258 H   0  0  0  0  0
    9.5662    9.8992   -0.0596 H   0  0  0  0  0
   11.2621    7.4557   -3.4552 H   0  0  0  0  0
   11.1893    4.9982   -3.1619 H   0  0  0  0  0
    8.8544    5.5253    0.4274 H   0  0  0  0  0
    8.9059    7.9518    0.1212 H   0  0  0  0  0
    8.8436    0.9259   -1.4291 H   0  0  0  0  0
    9.1551   -1.5098   -1.5177 H   0  0  0  0  0
   13.3996   -1.0299   -1.0341 H   0  0  0  0  0
   12.2403   -4.4991   -0.6264 H   0  0  0  0  0
   12.6425   -3.0483    0.3000 H   0  0  0  0  0
   13.3271   -3.3077   -1.3511 H   0  0  0  0  0
   15.1515    2.6221   -1.1419 H   0  0  0  0  0
   14.9993    0.8996   -1.4164 H   0  0  0  0  0
   14.6202    0.5302    1.0452 H   0  0  0  0  0
   14.7672    2.2613    1.3263 H   0  0  0  0  0
   17.1043    2.2079    0.3963 H   0  0  0  0  0
   16.9547    0.4764    0.1274 H   0  0  0  0  0
   16.6064    0.1201    2.6000 H   0  0  0  0  0
   16.7508    1.8503    2.8733 H   0  0  0  0  0
   20.1362    1.8080    2.4909 H   0  0  0  0  0
   12.2895    4.9445    0.1857 H   0  0  0  0  0
   13.1631    4.9718   -1.3796 H   0  0  0  0  0
   13.9141    4.3179    0.0695 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  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 42  1  0  0  0
  8  9  2  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 44  1  0  0  0
 11 45  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 32  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 46  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 21 22  2  0  0  0
 21 23  1  0  0  0
 22 48  1  0  0  0
 23 24  1  0  0  0
 24 49  1  0  0  0
 24 50  1  0  0  0
 24 51  1  0  0  0
 25 26  1  0  0  0
 25 52  1  0  0  0
 25 53  1  0  0  0
 26 27  1  0  0  0
 26 54  1  0  0  0
 26 55  1  0  0  0
 27 28  1  0  0  0
 27 56  1  0  0  0
 27 57  1  0  0  0
 28 29  1  0  0  0
 28 58  1  0  0  0
 28 59  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 60  1  0  0  0
 32 61  1  0  0  0
 32 62  1  0  0  0
 32 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL185277

>  <PubChem CID>
11282034

>  <Formula>
C26H31NO5

>  <Molecular Weight>
437.536000

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

>  <XlogP>
6.100

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C26H31NO5/c1-4-5-16-32-20-12-10-19(11-13-20)26(30)27-18(2)22(8-6-7-9-25(28)29)23-17-21(31-3)14-15-24(23)27/h10-15,17H,4-9,16H2,1-3H3,(H,28,29)

>  <InChI Key>
JDNVFYCHZVXLHI-UHFFFAOYSA-N

