
 CHEMBL2332561

 30 31  0  0  0  0  0  0  0  0999 V2000
    3.0920   -0.6944    0.4225 C   0  0  0  0  0
    1.8777   -1.1933   -0.0609 C   0  0  0  0  0
    0.7918   -0.3077   -0.2108 C   0  0  0  0  0
    0.9202    1.0467    0.1222 C   0  0  0  0  0
   -0.3269    1.6640   -0.1234 C   0  0  0  0  0
   -1.1830    0.6985   -0.5928 C   0  0  0  0  0
   -0.5192   -0.5187   -0.6665 N   0  0  0  0  0
   -1.0602   -1.7480   -1.1208 C   0  0  0  0  0
   -0.3572   -2.7479   -1.1763 O   0  0  0  0  0
   -2.5209   -1.6998   -1.5162 C   0  0  0  0  0
   -3.0732   -3.0529   -1.9844 C   0  0  0  0  0
   -3.1896   -4.1192   -0.8905 C   0  0  0  0  0
   -4.1976   -3.7756    0.1732 C   0  0  0  0  0
   -4.9682   -2.8314    0.1839 O   0  0  0  0  0
   -4.1817   -4.6623    1.1865 O   0  0  0  0  0
    2.1533    1.5310    0.6047 C   0  0  0  0  0
    3.2254    0.6489    0.7476 C   0  0  0  0  0
    4.7329    1.2380    1.3371 Cl  0  0  0  0  0
    3.9338   -1.3725    0.5402 H   0  0  0  0  0
    1.7928   -2.2478   -0.3101 H   0  0  0  0  0
   -0.5753    2.7069    0.0290 H   0  0  0  0  0
   -2.2192    0.7954   -0.8867 H   0  0  0  0  0
   -2.6186   -0.9979   -2.3534 H   0  0  0  0  0
   -3.1113   -1.3253   -0.6750 H   0  0  0  0  0
   -2.4358   -3.4454   -2.7866 H   0  0  0  0  0
   -4.0643   -2.8844   -2.4247 H   0  0  0  0  0
   -2.2213   -4.2905   -0.4117 H   0  0  0  0  0
   -3.5141   -5.0584   -1.3535 H   0  0  0  0  0
   -4.8672   -4.3396    1.8078 H   0  0  0  0  0
    2.2641    2.5801    0.8627 H   0  0  0  0  0
  1 17  1  0  0  0
  1  2  2  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  3  7  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 16  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6  7  1  0  0  0
  6 22  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 23  1  0  0  0
 10 24  1  0  0  0
 11 12  1  0  0  0
 11 25  1  0  0  0
 11 26  1  0  0  0
 12 13  1  0  0  0
 12 27  1  0  0  0
 12 28  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 29  1  0  0  0
 16 17  2  0  0  0
 16 30  1  0  0  0
 17 18  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2332561

>  <PubChem CID>
71717596

>  <Formula>
C13H12ClNO3

>  <Molecular Weight>
265.693000

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

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC2=C(C=CN2C(=O)CCCC(=O)O)C=C1Cl

>  <Isomeric SMILES>
C1=CC2=C(C=CN2C(=O)CCCC(=O)O)C=C1Cl

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

>  <InChI Key>
NXNLILGWWQNCLQ-UHFFFAOYSA-N

