
 CHEMBL2332562

 30 31  0  0  0  0  0  0  0  0999 V2000
    1.4116    1.9277    0.2763 C   0  0  0  0  0
    2.5988    1.1904    0.3370 C   0  0  0  0  0
    2.5647   -0.1957    0.2600 C   0  0  0  0  0
    1.3583   -0.8828    0.1109 C   0  0  0  0  0
    0.1618   -0.1386    0.0388 C   0  0  0  0  0
    0.1794    1.2581    0.1285 C   0  0  0  0  0
   -1.1597    1.7031    0.0432 C   0  0  0  0  0
   -1.9582    0.5952   -0.1085 C   0  0  0  0  0
   -1.1662   -0.5433   -0.1609 N   0  0  0  0  0
   -1.5983   -1.8701   -0.3994 C   0  0  0  0  0
   -0.8122   -2.7994   -0.2649 O   0  0  0  0  0
   -3.0423   -2.0275   -0.8226 C   0  0  0  0  0
   -3.2945   -3.3362   -1.5876 C   0  0  0  0  0
   -3.2331   -4.6225   -0.7593 C   0  0  0  0  0
   -4.3394   -4.7380    0.2497 C   0  0  0  0  0
   -5.2428   -3.9450    0.4508 O   0  0  0  0  0
   -4.2516   -5.8750    0.9656 O   0  0  0  0  0
    4.0381   -1.0855    0.3377 Cl  0  0  0  0  0
    1.4439    3.0123    0.3384 H   0  0  0  0  0
    3.5469    1.7109    0.4449 H   0  0  0  0  0
    1.3563   -1.9669    0.0454 H   0  0  0  0  0
   -1.5055    2.7281    0.0942 H   0  0  0  0  0
   -3.0354    0.5364   -0.1867 H   0  0  0  0  0
   -3.2976   -1.2203   -1.5192 H   0  0  0  0  0
   -3.6853   -1.9411    0.0584 H   0  0  0  0  0
   -2.5601   -3.4163   -2.3994 H   0  0  0  0  0
   -4.2808   -3.2689   -2.0636 H   0  0  0  0  0
   -2.2776   -4.7176   -0.2381 H   0  0  0  0  0
   -3.3305   -5.4732   -1.4443 H   0  0  0  0  0
   -5.0101   -5.8383    1.5844 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  3  4  2  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 21  1  0  0  0
  5  9  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 22  1  0  0  0
  8  9  1  0  0  0
  8 23  1  0  0  0
  9 10  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 24  1  0  0  0
 12 25  1  0  0  0
 13 14  1  0  0  0
 13 26  1  0  0  0
 13 27  1  0  0  0
 14 15  1  0  0  0
 14 28  1  0  0  0
 14 29  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 30  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2332562

>  <PubChem CID>
71720638

>  <Formula>
C13H12ClNO3

>  <Molecular Weight>
265.693000

>  <IUPAC Name>
5-(6-chloroindol-1-yl)-5-oxopentanoic acid

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC(=CC2=C1C=CN2C(=O)CCCC(=O)O)Cl

>  <Isomeric SMILES>
C1=CC(=CC2=C1C=CN2C(=O)CCCC(=O)O)Cl

>  <InChI Std. ID>
InChI=1S/C13H12ClNO3/c14-10-5-4-9-6-7-15(11(9)8-10)12(16)2-1-3-13(17)18/h4-8H,1-3H2,(H,17,18)

>  <InChI Key>
RKAWAGHUPPYAES-UHFFFAOYSA-N

