
 CHEMBL50976

 36 37  0  0  0  0  0  0  0  0999 V2000
    3.2096   -1.2184    0.0713 C   0  0  0  0  0
    2.5248   -0.0029   -0.2060 O   0  0  0  0  0
    3.2799    1.1407   -0.1767 C   0  0  0  0  0
    2.5431    2.3182   -0.0629 C   0  0  0  0  0
    3.1810    3.5645   -0.0216 C   0  0  0  0  0
    4.5915    3.6366   -0.0665 C   0  0  0  0  0
    5.2980    2.4429   -0.2018 C   0  0  0  0  0
    4.6755    1.1856   -0.2686 C   0  0  0  0  0
    6.6300    2.7678   -0.2437 N   0  0  0  0  0
    6.8203    4.1231   -0.1017 C   0  0  0  0  0
    5.5579    4.7003    0.0025 C   0  0  0  0  0
    5.2508    6.1595    0.1796 C   0  0  0  0  0
    5.1093    6.5381    1.6459 C   0  0  0  0  0
    4.7864    7.9949    1.7702 C   0  0  0  0  0
    5.5877    8.9097    1.8611 O   0  0  0  0  0
    3.4642    8.2460    1.7429 O   0  0  0  0  0
    8.1215    4.7327   -0.0695 C   0  0  0  0  0
    8.4104    5.9073    0.0817 O   0  0  0  0  0
    9.0907    3.8052   -0.2325 O   0  0  0  0  0
    2.4229    4.7032    0.1402 O   0  0  0  0  0
    1.7762    5.0408   -1.0870 C   0  0  0  0  0
    2.4593   -2.0084    0.1733 H   0  0  0  0  0
    3.7610   -1.1592    1.0160 H   0  0  0  0  0
    3.8716   -1.4931   -0.7560 H   0  0  0  0  0
    1.4605    2.2657    0.0143 H   0  0  0  0  0
    5.2763    0.2917   -0.3828 H   0  0  0  0  0
    7.3907    2.1083   -0.3392 H   0  0  0  0  0
    4.3346    6.4139   -0.3660 H   0  0  0  0  0
    6.0317    6.7691   -0.2906 H   0  0  0  0  0
    6.0355    6.3452    2.2004 H   0  0  0  0  0
    4.3276    5.9532    2.1452 H   0  0  0  0  0
    3.4061    9.2200    1.8307 H   0  0  0  0  0
    9.9059    4.3488   -0.1904 H   0  0  0  0  0
    0.9408    4.3617   -1.2864 H   0  0  0  0  0
    2.4782    5.0411   -1.9289 H   0  0  0  0  0
    1.3726    6.0526   -0.9844 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  5  6  2  0  0  0
  5 20  1  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  8 26  1  0  0  0
  9 10  1  0  0  0
  9 27  1  0  0  0
 10 11  2  0  0  0
 10 17  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 28  1  0  0  0
 12 29  1  0  0  0
 13 14  1  0  0  0
 13 30  1  0  0  0
 13 31  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 32  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 33  1  0  0  0
 20 21  1  0  0  0
 21 34  1  0  0  0
 21 35  1  0  0  0
 21 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL50976

>  <PubChem CID>
15747652

>  <Formula>
C14H15NO6

>  <Molecular Weight>
293.275000

>  <IUPAC Name>
3-(2-carboxyethyl)-4,6-dimethoxy-1H-indole-2-carboxylic acid

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC(=C2C(=C1)NC(=C2CCC(=O)O)C(=O)O)OC

>  <Isomeric SMILES>
COC1=CC(=C2C(=C1)NC(=C2CCC(=O)O)C(=O)O)OC

>  <InChI Std. ID>
InChI=1S/C14H15NO6/c1-20-7-5-9-12(10(6-7)21-2)8(3-4-11(16)17)13(15-9)14(18)19/h5-6,15H,3-4H2,1-2H3,(H,16,17)(H,18,19)

>  <InChI Key>
QDERWHPWSJPPPZ-UHFFFAOYSA-N

