
 CHEMBL185087

 48 50  0  0  0  0  0  0  0  0999 V2000
    4.1929    3.3710    5.4059 C   0  0  0  0  0
    4.2913    2.3979    4.2418 C   0  0  0  0  0
    4.6512    3.1168    2.9446 C   0  0  0  0  0
    4.6831    2.1576    1.7563 C   0  0  0  0  0
    5.0273    2.8635    0.5609 O   0  0  0  0  0
    6.3526    3.0900    0.3162 C   0  0  0  0  0
    6.6334    4.2582   -0.3999 C   0  0  0  0  0
    7.9469    4.5851   -0.7536 C   0  0  0  0  0
    8.9923    3.7355   -0.3848 C   0  0  0  0  0
    8.7092    2.5485    0.3030 C   0  0  0  0  0
    7.3938    2.2274    0.6533 C   0  0  0  0  0
   10.3953    3.9900   -0.7965 C   0  0  0  0  0
   11.0294    3.0195   -1.2091 O   0  0  0  0  0
   11.0621    5.2412   -0.7274 N   0  0  0  0  0
   10.5951    6.3760   -0.0859 C   0  0  0  0  0
   11.5172    7.4012   -0.1950 C   0  0  0  0  0
   12.6240    6.8715   -0.9220 C   0  0  0  0  0
   12.3255    5.5435   -1.2493 C   0  0  0  0  0
   13.2300    4.7631   -1.9949 C   0  0  0  0  0
   14.4470    5.3298   -2.3856 C   0  0  0  0  0
   14.7788    6.6342   -2.0419 C   0  0  0  0  0
   13.8667    7.4164   -1.3291 C   0  0  0  0  0
   16.0035    7.0606   -2.4811 O   0  0  0  0  0
   16.6042    8.0967   -1.7112 C   0  0  0  0  0
   11.3756    8.7392    0.3497 C   0  0  0  0  0
   12.1955    9.6431    0.2587 O   0  0  0  0  0
   10.2134    8.9525    1.0076 O   0  0  0  0  0
    3.9575    2.8345    6.3303 H   0  0  0  0  0
    3.4040    4.1099    5.2320 H   0  0  0  0  0
    5.1372    3.9049    5.5531 H   0  0  0  0  0
    3.3350    1.8743    4.1290 H   0  0  0  0  0
    5.0515    1.6411    4.4681 H   0  0  0  0  0
    5.6230    3.6134    3.0517 H   0  0  0  0  0
    3.9271    3.9153    2.7388 H   0  0  0  0  0
    3.6754    1.7559    1.5969 H   0  0  0  0  0
    5.3217    1.2897    1.9436 H   0  0  0  0  0
    5.8162    4.9133   -0.6947 H   0  0  0  0  0
    8.1257    5.4819   -1.3408 H   0  0  0  0  0
    9.5114    1.8535    0.5467 H   0  0  0  0  0
    7.2177    1.2785    1.1479 H   0  0  0  0  0
    9.6456    6.3717    0.4321 H   0  0  0  0  0
   13.0076    3.7354   -2.2691 H   0  0  0  0  0
   15.1515    4.7298   -2.9577 H   0  0  0  0  0
   14.0840    8.4505   -1.0843 H   0  0  0  0  0
   17.6300    8.2257   -2.0696 H   0  0  0  0  0
   16.6518    7.8248   -0.6509 H   0  0  0  0  0
   16.0843    9.0493   -1.8513 H   0  0  0  0  0
   10.2989    9.8830    1.3002 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  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 37  1  0  0  0
  8  9  2  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 39  1  0  0  0
 11 40  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 41  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 42  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 21 22  2  0  0  0
 21 23  1  0  0  0
 22 44  1  0  0  0
 23 24  1  0  0  0
 24 45  1  0  0  0
 24 46  1  0  0  0
 24 47  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL185087

>  <PubChem CID>
44393680

>  <Formula>
C21H21NO5

>  <Molecular Weight>
367.401000

>  <IUPAC Name>
1-(4-butoxybenzoyl)-5-methoxyindole-3-carboxylic acid

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C21H21NO5/c1-3-4-11-27-15-7-5-14(6-8-15)20(23)22-13-18(21(24)25)17-12-16(26-2)9-10-19(17)22/h5-10,12-13H,3-4,11H2,1-2H3,(H,24,25)

>  <InChI Key>
QUCIHCZTHDGJSY-UHFFFAOYSA-N

