
 CHEMBL2332566

 30 31  0  0  0  0  0  0  0  0999 V2000
    2.3445    0.7665    0.1674 C   0  0  0  0  0
    2.2950   -0.6201    0.0980 C   0  0  0  0  0
    1.0723   -1.2906   -0.0008 C   0  0  0  0  0
   -0.1167   -0.5348   -0.0293 C   0  0  0  0  0
   -0.0775    0.8628    0.0386 C   0  0  0  0  0
    1.1669    1.5172    0.1399 C   0  0  0  0  0
   -1.4113    1.3274   -0.0167 C   0  0  0  0  0
   -2.2296    0.2296   -0.1215 C   0  0  0  0  0
   -1.4594   -0.9267   -0.1309 N   0  0  0  0  0
   -1.9386   -2.2577   -0.2231 C   0  0  0  0  0
   -1.1604   -3.2007   -0.1562 O   0  0  0  0  0
   -3.4364   -2.3918   -0.3928 C   0  0  0  0  0
   -3.8512   -3.8563   -0.5685 C   0  0  0  0  0
   -5.3632   -4.0262   -0.7095 C   0  0  0  0  0
   -5.8973   -3.4360   -1.9867 C   0  0  0  0  0
   -5.2712   -3.1961   -3.0052 O   0  0  0  0  0
   -7.2175   -3.1855   -1.9172 O   0  0  0  0  0
    3.3045    1.2712    0.2421 H   0  0  0  0  0
    3.2173   -1.1956    0.1181 H   0  0  0  0  0
    1.0586   -2.3757   -0.0564 H   0  0  0  0  0
    1.2135    2.6013    0.1929 H   0  0  0  0  0
   -1.7382    2.3591    0.0142 H   0  0  0  0  0
   -3.3078    0.1902   -0.1871 H   0  0  0  0  0
   -3.7399   -1.8195   -1.2761 H   0  0  0  0  0
   -3.9312   -1.9817    0.4944 H   0  0  0  0  0
   -3.5161   -4.4334    0.3029 H   0  0  0  0  0
   -3.3412   -4.2843   -1.4407 H   0  0  0  0  0
   -5.8659   -3.5535    0.1420 H   0  0  0  0  0
   -5.6146   -5.0936   -0.7095 H   0  0  0  0  0
   -7.4414   -2.8247   -2.8011 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 18  1  0  0  0
  2  3  1  0  0  0
  2 19  1  0  0  0
  3  4  2  0  0  0
  3 20  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  6 21  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>
CHEMBL2332566

>  <PubChem CID>
14164519

>  <Formula>
C13H13NO3

>  <Molecular Weight>
231.251000

>  <IUPAC Name>
5-indol-1-yl-5-oxopentanoic acid

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C2C(=C1)C=CN2C(=O)CCCC(=O)O

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C=CN2C(=O)CCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C13H13NO3/c15-12(6-3-7-13(16)17)14-9-8-10-4-1-2-5-11(10)14/h1-2,4-5,8-9H,3,6-7H2,(H,16,17)

>  <InChI Key>
XAVSTQXHBOXZIB-UHFFFAOYSA-N

