
 CHEMBL3897541

 34 35  0  0  0  0  0  0  0  0999 V2000
    0.8567   -0.2379   -0.0402 C   0  0  0  0  0
    2.3535   -0.1235   -0.0264 C   0  0  0  0  0
    2.9757    1.1269   -0.0228 C   0  0  0  0  0
    4.3827    1.2718   -0.0008 C   0  0  0  0  0
    5.1773    0.0916    0.0054 C   0  0  0  0  0
    4.5255   -1.1424   -0.0025 C   0  0  0  0  0
    3.1332   -1.2828   -0.0186 C   0  0  0  0  0
    5.4892   -2.1166    0.0115 N   0  0  0  0  0
    6.7494   -1.5747    0.0496 C   0  0  0  0  0
    6.5946   -0.1904    0.0270 C   0  0  0  0  0
    7.7195    0.8054    0.0542 C   0  0  0  0  0
    8.1733    1.1083    1.4790 C   0  0  0  0  0
    9.2646    2.1376    1.4911 C   0  0  0  0  0
    9.7163    2.7557    0.5424 O   0  0  0  0  0
    9.7290    2.3628    2.7369 O   0  0  0  0  0
    7.9443   -2.3711    0.1130 C   0  0  0  0  0
    9.1061   -2.0005    0.1660 O   0  0  0  0  0
    7.6450   -3.6888    0.1322 O   0  0  0  0  0
    4.9471    2.6674   -0.0031 C   0  0  0  0  0
    0.3767    0.7461   -0.0225 H   0  0  0  0  0
    0.5135   -0.7927    0.8391 H   0  0  0  0  0
    0.5268   -0.7572   -0.9456 H   0  0  0  0  0
    2.3550    2.0224   -0.0338 H   0  0  0  0  0
    2.6708   -2.2655   -0.0230 H   0  0  0  0  0
    5.3107   -3.1118    0.0148 H   0  0  0  0  0
    7.4215    1.7262   -0.4569 H   0  0  0  0  0
    8.5644    0.4259   -0.5343 H   0  0  0  0  0
    8.5522    0.1976    1.9567 H   0  0  0  0  0
    7.3358    1.4893    2.0743 H   0  0  0  0  0
   10.4232    3.0429    2.6118 H   0  0  0  0  0
    8.5310   -4.1041    0.1895 H   0  0  0  0  0
    4.1647    3.4224    0.1283 H   0  0  0  0  0
    5.4470    2.8669   -0.9557 H   0  0  0  0  0
    5.6563    2.7936    0.8195 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  4  5  2  0  0  0
  4 19  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  7 24  1  0  0  0
  8  9  1  0  0  0
  8 25  1  0  0  0
  9 10  2  0  0  0
  9 16  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 26  1  0  0  0
 11 27  1  0  0  0
 12 13  1  0  0  0
 12 28  1  0  0  0
 12 29  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 30  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 31  1  0  0  0
 19 32  1  0  0  0
 19 33  1  0  0  0
 19 34  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3897541

>  <PubChem CID>
71281465

>  <Formula>
C14H15NO4

>  <Molecular Weight>
261.277000

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

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC(=C2C(=C1)NC(=C2CCC(=O)O)C(=O)O)C

>  <Isomeric SMILES>
CC1=CC(=C2C(=C1)NC(=C2CCC(=O)O)C(=O)O)C

>  <InChI Std. ID>
InChI=1S/C14H15NO4/c1-7-5-8(2)12-9(3-4-11(16)17)13(14(18)19)15-10(12)6-7/h5-6,15H,3-4H2,1-2H3,(H,16,17)(H,18,19)

>  <InChI Key>
LLBKDARECQGKGU-UHFFFAOYSA-N

