
 CHEMBL3115785

 51 52  0  0  0  0  0  0  0  0999 V2000
    4.2397   -0.4336    5.3638 C   0  0  0  0  0
    4.2053   -0.0195    3.9016 C   0  0  0  0  0
    5.0219    1.2497    3.6575 C   0  0  0  0  0
    4.9637    1.6702    2.1883 C   0  0  0  0  0
    5.7946    2.9292    1.9299 C   0  0  0  0  0
    5.7019    3.3542    0.4620 C   0  0  0  0  0
    6.4767    4.6109    0.1824 C   0  0  0  0  0
    5.9467    5.8629   -0.0715 C   0  0  0  0  0
    6.9966    6.8090   -0.0558 C   0  0  0  0  0
    8.1773    6.1080    0.1891 C   0  0  0  0  0
    7.8670    4.7435    0.2481 N   0  0  0  0  0
    8.8372    3.7335    0.3985 C   0  0  0  0  0
    9.7564    3.8999    1.1921 O   0  0  0  0  0
    8.7383    2.5745   -0.5659 C   0  0  0  0  0
    9.8447    2.5981   -1.6428 C   0  0  0  0  0
   11.2539    2.4936   -1.0478 C   0  0  0  0  0
    9.6051    1.4483   -2.6371 C   0  0  0  0  0
   10.3429    1.6657   -3.9292 C   0  0  0  0  0
   10.0316    2.4516   -4.8078 O   0  0  0  0  0
   11.4526    0.9135   -4.0338 O   0  0  0  0  0
    9.4171    6.7719    0.2773 C   0  0  0  0  0
    9.4422    8.1617    0.1266 C   0  0  0  0  0
    8.2694    8.8674   -0.1126 C   0  0  0  0  0
    7.0406    8.2097   -0.2065 C   0  0  0  0  0
    8.3291   10.5788   -0.2964 Cl  0  0  0  0  0
    3.6547   -1.3467    5.5127 H   0  0  0  0  0
    3.8168    0.3483    6.0027 H   0  0  0  0  0
    5.2652   -0.6296    5.6926 H   0  0  0  0  0
    3.1643    0.1426    3.5987 H   0  0  0  0  0
    4.5980   -0.8379    3.2869 H   0  0  0  0  0
    6.0645    1.0781    3.9512 H   0  0  0  0  0
    4.6378    2.0616    4.2870 H   0  0  0  0  0
    3.9208    1.8526    1.9017 H   0  0  0  0  0
    5.3339    0.8527    1.5574 H   0  0  0  0  0
    6.8382    2.7374    2.2060 H   0  0  0  0  0
    5.4412    3.7439    2.5746 H   0  0  0  0  0
    4.6464    3.5390    0.2195 H   0  0  0  0  0
    6.0040    2.5346   -0.1920 H   0  0  0  0  0
    4.8925    6.0844   -0.1872 H   0  0  0  0  0
    7.7851    2.5896   -1.0946 H   0  0  0  0  0
    8.7754    1.6472    0.0175 H   0  0  0  0  0
    9.7826    3.5550   -2.1787 H   0  0  0  0  0
   11.3499    1.6117   -0.4061 H   0  0  0  0  0
   11.5043    3.3786   -0.4563 H   0  0  0  0  0
   12.0131    2.4256   -1.8334 H   0  0  0  0  0
    8.5434    1.3637   -2.8998 H   0  0  0  0  0
    9.8893    0.4814   -2.2047 H   0  0  0  0  0
   11.8451    1.1793   -4.8921 H   0  0  0  0  0
   10.3406    6.2283    0.4612 H   0  0  0  0  0
   10.3926    8.6855    0.1974 H   0  0  0  0  0
    6.1277    8.7687   -0.3894 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  2  0  0  0
  9 24  1  0  0  0
 10 21  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 17 47  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 48  1  0  0  0
 21 22  2  0  0  0
 21 49  1  0  0  0
 22 23  1  0  0  0
 22 50  1  0  0  0
 23 24  2  0  0  0
 23 25  1  0  0  0
 24 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3115785

>  <PubChem CID>
66644017

>  <Formula>
C20H26ClNO3

>  <Molecular Weight>
363.882000

>  <IUPAC Name>
5-(5-chloro-2-hexylindol-1-yl)-3-methyl-5-oxopentanoic acid

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCCCC1=CC2=C(N1C(=O)CC(C)CC(=O)O)C=CC(=C2)Cl

>  <Isomeric SMILES>
CCCCCCC1=CC2=C(N1C(=O)CC(C)CC(=O)O)C=CC(=C2)Cl

>  <InChI Std. ID>
InChI=1S/C20H26ClNO3/c1-3-4-5-6-7-17-13-15-12-16(21)8-9-18(15)22(17)19(23)10-14(2)11-20(24)25/h8-9,12-14H,3-7,10-11H2,1-2H3,(H,24,25)

>  <InChI Key>
LDXKYWAZGKIBOG-UHFFFAOYSA-N

