
 CHEMBL2086422

 28 30  0  0  0  0  0  0  0  0999 V2000
    0.6245   -0.3961   -0.7454 C   0  0  0  0  0
    0.7932    0.9542   -0.5243 C   0  0  0  0  0
   -0.2152    1.5314    0.7312 S   0  0  0  0  0
   -0.8730   -0.0273    0.9909 C   0  0  0  0  0
   -0.3382   -0.9688    0.1369 C   0  0  0  0  0
   -0.7034   -2.3905    0.1135 C   0  0  0  0  0
    0.1407   -3.4902    0.1574 C   0  0  0  0  0
   -0.6735   -4.6026    0.1317 N   0  0  0  0  0
   -2.0004   -4.2561    0.0912 C   0  0  0  0  0
   -3.1405   -5.0709    0.0813 C   0  0  0  0  0
   -4.3722   -4.4271    0.0536 C   0  0  0  0  0
   -4.4650   -3.0423   -0.0123 C   0  0  0  0  0
   -3.3263   -2.2409    0.0060 C   0  0  0  0  0
   -2.0567   -2.8605    0.0703 C   0  0  0  0  0
   -5.6872   -2.4404   -0.1250 O   0  0  0  0  0
   -5.5053   -5.1887    0.1261 O   0  0  0  0  0
    1.5700   -3.5841    0.2448 C   0  0  0  0  0
    2.4092   -2.6983    0.2507 O   0  0  0  0  0
    1.9570   -4.8775    0.3310 O   0  0  0  0  0
    1.1783   -0.9404   -1.5005 H   0  0  0  0  0
    1.4622    1.6299   -1.0388 H   0  0  0  0  0
   -1.6152   -0.1749    1.7632 H   0  0  0  0  0
   -0.3185   -5.5493    0.1627 H   0  0  0  0  0
   -3.0741   -6.1524    0.1205 H   0  0  0  0  0
   -3.4211   -1.1609   -0.0463 H   0  0  0  0  0
   -6.2142   -3.0147   -0.7108 H   0  0  0  0  0
   -6.1280   -4.6843    0.6820 H   0  0  0  0  0
    2.9319   -4.7964    0.4010 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  2  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 22  1  0  0  0
  5  6  1  0  0  0
  6 14  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 17  1  0  0  0
  8  9  1  0  0  0
  8 23  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 24  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 25  1  0  0  0
 15 26  1  0  0  0
 16 27  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 28  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2086422

>  <PubChem CID>
70682869

>  <Formula>
C13H9NO4S

>  <Molecular Weight>
275.278000

>  <IUPAC Name>
5,6-dihydroxy-3-thiophen-3-yl-1H-indole-2-carboxylic acid

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CSC=C1C2=C(NC3=CC(=C(C=C32)O)O)C(=O)O

>  <Isomeric SMILES>
C1=CSC=C1C2=C(NC3=CC(=C(C=C32)O)O)C(=O)O

>  <InChI Std. ID>
InChI=1S/C13H9NO4S/c15-9-3-7-8(4-10(9)16)14-12(13(17)18)11(7)6-1-2-19-5-6/h1-5,14-16H,(H,17,18)

>  <InChI Key>
BXECWMMWBPCAOY-UHFFFAOYSA-N

