
 CHEMBL2332557

 48 49  0  0  0  0  0  0  0  0999 V2000
    4.4993    1.5813    3.3999 C   0  0  0  0  0
    5.8895    1.8960    2.8709 C   0  0  0  0  0
    5.8709    2.1697    1.3668 C   0  0  0  0  0
    7.2802    2.4415    0.8351 C   0  0  0  0  0
    7.2645    2.7127   -0.6738 C   0  0  0  0  0
    8.6589    2.9932   -1.2527 C   0  0  0  0  0
    9.3165    4.2340   -0.7254 C   0  0  0  0  0
    8.6961    5.4251   -0.4200 C   0  0  0  0  0
    9.6082    6.3309    0.0977 N   0  0  0  0  0
   10.8631    5.7128    0.0791 C   0  0  0  0  0
   12.1308    6.1749    0.4862 C   0  0  0  0  0
   13.2384    5.3370    0.3246 C   0  0  0  0  0
   13.0991    4.0710   -0.2281 C   0  0  0  0  0
   11.8402    3.6057   -0.6155 C   0  0  0  0  0
   10.7026    4.4271   -0.4563 C   0  0  0  0  0
    9.3090    7.6390    0.5557 C   0  0  0  0  0
   10.1882    8.3575    1.0120 O   0  0  0  0  0
    7.8486    8.0230    0.4311 C   0  0  0  0  0
    7.5647    9.4564    0.8811 C   0  0  0  0  0
    6.0683    9.7789    0.8578 C   0  0  0  0  0
    5.4147    9.6459   -0.4944 C   0  0  0  0  0
    4.2834    9.2432   -0.6999 O   0  0  0  0  0
    6.1823   10.0740   -1.5123 O   0  0  0  0  0
    4.5404    1.3768    4.4744 H   0  0  0  0  0
    4.0807    0.7004    2.9028 H   0  0  0  0  0
    3.8180    2.4230    3.2400 H   0  0  0  0  0
    6.5547    1.0521    3.0874 H   0  0  0  0  0
    6.2880    2.7678    3.4030 H   0  0  0  0  0
    5.2265    3.0332    1.1604 H   0  0  0  0  0
    5.4388    1.3104    0.8402 H   0  0  0  0  0
    7.9258    1.5800    1.0434 H   0  0  0  0  0
    7.7028    3.2978    1.3728 H   0  0  0  0  0
    6.5886    3.5486   -0.8924 H   0  0  0  0  0
    6.8488    1.8372   -1.1879 H   0  0  0  0  0
    8.5736    3.0906   -2.3423 H   0  0  0  0  0
    9.2990    2.1233   -1.0635 H   0  0  0  0  0
    7.6493    5.6772   -0.5109 H   0  0  0  0  0
   12.2637    7.1635    0.9175 H   0  0  0  0  0
   14.2212    5.6861    0.6333 H   0  0  0  0  0
   13.9717    3.4359   -0.3573 H   0  0  0  0  0
   11.7436    2.6117   -1.0430 H   0  0  0  0  0
    7.2549    7.3359    1.0452 H   0  0  0  0  0
    7.5567    7.9199   -0.6196 H   0  0  0  0  0
    8.1178   10.1602    0.2474 H   0  0  0  0  0
    7.9368    9.6011    1.9031 H   0  0  0  0  0
    5.9019   10.8027    1.2089 H   0  0  0  0  0
    5.5462    9.1016    1.5443 H   0  0  0  0  0
    5.6141    9.9689   -2.3047 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7 15  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 16  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 12 13  2  0  0  0
 12 39  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 14 15  2  0  0  0
 14 41  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 19 45  1  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 20 47  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2332557

>  <PubChem CID>
49804582

>  <Formula>
C19H25NO3

>  <Molecular Weight>
315.413000

>  <IUPAC Name>
5-(3-hexylindol-1-yl)-5-oxopentanoic acid

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCCCC1=CN(C2=CC=CC=C21)C(=O)CCCC(=O)O

>  <Isomeric SMILES>
CCCCCCC1=CN(C2=CC=CC=C21)C(=O)CCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C19H25NO3/c1-2-3-4-5-9-15-14-20(17-11-7-6-10-16(15)17)18(21)12-8-13-19(22)23/h6-7,10-11,14H,2-5,8-9,12-13H2,1H3,(H,22,23)

>  <InChI Key>
LLEKSNMHELTLQY-UHFFFAOYSA-N

