
 CHEMBL3115794

 42 43  0  0  0  0  0  0  0  0999 V2000
    2.5666   -0.3873    2.5517 C   0  0  0  0  0
    3.1326   -0.0319    1.1856 C   0  0  0  0  0
    3.7194    1.3781    1.1802 C   0  0  0  0  0
    4.2576    1.7606   -0.2015 C   0  0  0  0  0
    4.8258    3.1535   -0.1909 C   0  0  0  0  0
    4.1270    4.2997   -0.4944 C   0  0  0  0  0
    4.9839    5.4000   -0.3276 C   0  0  0  0  0
    4.7684    6.7876   -0.4663 C   0  0  0  0  0
    5.8056    7.6835   -0.2237 C   0  0  0  0  0
    7.0526    7.2078    0.1430 C   0  0  0  0  0
    7.2891    5.8336    0.2826 C   0  0  0  0  0
    6.2434    4.9093    0.0520 C   0  0  0  0  0
    6.1490    3.4980    0.1479 N   0  0  0  0  0
    7.1487    2.5531    0.5335 C   0  0  0  0  0
    6.8431    1.3782    0.7097 O   0  0  0  0  0
    8.5572    3.0544    0.7123 C   0  0  0  0  0
    9.5776    1.9434    1.0107 C   0  0  0  0  0
    9.8219    0.9559   -0.1335 C   0  0  0  0  0
   10.3489    1.6175   -1.3758 C   0  0  0  0  0
   11.0099    2.6422   -1.4344 O   0  0  0  0  0
   10.0287    0.9403   -2.4933 O   0  0  0  0  0
    2.1385   -1.3942    2.5355 H   0  0  0  0  0
    1.7770    0.3130    2.8431 H   0  0  0  0  0
    3.3477   -0.3614    3.3183 H   0  0  0  0  0
    2.3366   -0.1079    0.4359 H   0  0  0  0  0
    3.9068   -0.7588    0.9146 H   0  0  0  0  0
    4.5143    1.4470    1.9326 H   0  0  0  0  0
    2.9453    2.0957    1.4822 H   0  0  0  0  0
    3.4264    1.7331   -0.9198 H   0  0  0  0  0
    4.9761    1.0273   -0.5790 H   0  0  0  0  0
    3.0841    4.3362   -0.7846 H   0  0  0  0  0
    3.7879    7.1592   -0.7523 H   0  0  0  0  0
    5.6333    8.7520   -0.3205 H   0  0  0  0  0
    7.8615    7.9109    0.3310 H   0  0  0  0  0
    8.2884    5.5411    0.5766 H   0  0  0  0  0
    8.5623    3.7201    1.5812 H   0  0  0  0  0
    8.8677    3.5934   -0.1863 H   0  0  0  0  0
    9.2537    1.3790    1.8940 H   0  0  0  0  0
   10.5295    2.4203    1.2773 H   0  0  0  0  0
    8.8993    0.4214   -0.3783 H   0  0  0  0  0
   10.5632    0.2120    0.1804 H   0  0  0  0  0
   10.4254    1.4621   -3.2215 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5 13  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  9 10  2  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 11 12  2  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 16 37  1  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 17 39  1  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 18 41  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3115794

>  <PubChem CID>
49800561

>  <Formula>
C17H21NO3

>  <Molecular Weight>
287.359000

>  <IUPAC Name>
5-(2-butylindol-1-yl)-5-oxopentanoic acid

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCC1=CC2=CC=CC=C2N1C(=O)CCCC(=O)O

>  <Isomeric SMILES>
CCCCC1=CC2=CC=CC=C2N1C(=O)CCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C17H21NO3/c1-2-3-8-14-12-13-7-4-5-9-15(13)18(14)16(19)10-6-11-17(20)21/h4-5,7,9,12H,2-3,6,8,10-11H2,1H3,(H,20,21)

>  <InChI Key>
YJTJZQZZPZILOG-UHFFFAOYSA-N

