
 CHEMBL3115773

 49 50  0  0  0  0  0  0  0  0999 V2000
    6.0274   -1.9167    2.4896 C   0  0  0  0  0
    5.4163   -0.7698    3.2799 C   0  0  0  0  0
    6.1420    0.5627    3.0794 C   0  0  0  0  0
    6.0362    1.0920    1.6485 C   0  0  0  0  0
    6.7071    2.4592    1.5026 C   0  0  0  0  0
    6.4904    3.0209    0.0961 C   0  0  0  0  0
    7.1148    4.3840   -0.0674 C   0  0  0  0  0
    6.2374    5.4089    0.1363 N   0  0  0  0  0
    6.6629    6.6771    0.0481 C   0  0  0  0  0
    5.7599    7.7130    0.2406 C   0  0  0  0  0
    6.1503    9.0512    0.1504 C   0  0  0  0  0
    7.4729    9.3665   -0.1383 C   0  0  0  0  0
    8.3989    8.3429   -0.3319 C   0  0  0  0  0
    8.0012    6.9964   -0.2378 C   0  0  0  0  0
    8.9022    5.9380   -0.4265 C   0  0  0  0  0
    8.4685    4.6092   -0.3372 C   0  0  0  0  0
    9.4359    3.4962   -0.5613 C   0  0  0  0  0
    9.0585    2.4611   -1.1017 O   0  0  0  0  0
   10.8779    3.6808   -0.1031 C   0  0  0  0  0
   11.7554    2.4574   -0.3902 C   0  0  0  0  0
   12.0687    2.3000   -1.8814 C   0  0  0  0  0
   12.8931    1.0719   -2.1529 C   0  0  0  0  0
   13.4238    0.3376   -1.3379 O   0  0  0  0  0
   13.0365    0.8485   -3.4746 O   0  0  0  0  0
    5.5277   -2.8568    2.7440 H   0  0  0  0  0
    7.0926   -2.0261    2.7163 H   0  0  0  0  0
    5.9164   -1.7662    1.4118 H   0  0  0  0  0
    5.4457   -1.0255    4.3457 H   0  0  0  0  0
    4.3593   -0.6633    3.0089 H   0  0  0  0  0
    7.1965    0.4554    3.3607 H   0  0  0  0  0
    5.7043    1.2977    3.7666 H   0  0  0  0  0
    4.9788    1.1683    1.3675 H   0  0  0  0  0
    6.5084    0.3923    0.9501 H   0  0  0  0  0
    7.7786    2.3673    1.7183 H   0  0  0  0  0
    6.2938    3.1552    2.2438 H   0  0  0  0  0
    5.4099    3.1182   -0.0785 H   0  0  0  0  0
    6.8281    2.3236   -0.6743 H   0  0  0  0  0
    4.7233    7.4700    0.4630 H   0  0  0  0  0
    5.4182    9.8398    0.3034 H   0  0  0  0  0
    7.7817   10.4061   -0.2131 H   0  0  0  0  0
    9.4306    8.6021   -0.5584 H   0  0  0  0  0
    9.9338    6.1740   -0.6679 H   0  0  0  0  0
   10.8593    3.8529    0.9795 H   0  0  0  0  0
   11.3236    4.5515   -0.5915 H   0  0  0  0  0
   11.2775    1.5472   -0.0070 H   0  0  0  0  0
   12.6990    2.5673    0.1596 H   0  0  0  0  0
   12.6267    3.1721   -2.2392 H   0  0  0  0  0
   11.1449    2.2138   -2.4617 H   0  0  0  0  0
   13.5721    0.0293   -3.5210 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7 16  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 11 12  2  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 13 14  2  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 19 44  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 20 46  1  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3115773

>  <PubChem CID>
49802030

>  <Formula>
C20H25NO3

>  <Molecular Weight>
327.424000

>  <IUPAC Name>
5-(2-hexylquinolin-3-yl)-5-oxopentanoic acid

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCCC1=NC2=CC=CC=C2C=C1C(=O)CCCC(=O)O

>  <Isomeric SMILES>
CCCCCCC1=NC2=CC=CC=C2C=C1C(=O)CCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C20H25NO3/c1-2-3-4-5-11-18-16(19(22)12-8-13-20(23)24)14-15-9-6-7-10-17(15)21-18/h6-7,9-10,14H,2-5,8,11-13H2,1H3,(H,23,24)

>  <InChI Key>
CNBJHCZSESRTBT-UHFFFAOYSA-N

