
 CHEMBL252736

 39 41  0  0  0  0  0  0  0  0999 V2000
   -0.0493   -0.3989   -1.6134 C   0  0  0  0  0
    1.0740   -1.2047   -0.9695 C   0  0  0  0  0
    1.0860   -1.0456    0.5519 C   0  0  0  0  0
   -0.2696   -1.3782    1.1967 C   0  0  0  0  0
   -1.3959   -0.5808    0.5141 C   0  0  0  0  0
   -1.4055   -0.7386   -1.0056 C   0  0  0  0  0
   -0.5507   -2.8164    1.0798 N   0  0  0  0  0
    0.0007   -3.6718    2.0467 C   0  0  0  0  0
    0.7578   -3.1399    3.0374 N   0  0  0  0  0
    1.3118   -3.9577    3.9696 C   0  0  0  0  0
    1.1523   -5.3367    3.9376 C   0  0  0  0  0
    0.3879   -5.8942    2.9151 C   0  0  0  0  0
   -0.1897   -5.0569    1.9561 C   0  0  0  0  0
   -0.9600   -5.6372    0.8982 C   0  0  0  0  0
   -1.6030   -6.1197    0.0617 N   0  0  0  0  0
    1.7869   -6.1996    4.9596 C   0  0  0  0  0
    1.6524   -7.4181    4.8993 O   0  0  0  0  0
    2.6471   -5.5404    6.0143 C   0  0  0  0  0
    2.1897   -4.1187    6.3043 C   0  0  0  0  0
    2.1538   -3.2940    5.0240 C   0  0  0  0  0
    0.1499    0.6720   -1.4834 H   0  0  0  0  0
   -0.0703   -0.5901   -2.6922 H   0  0  0  0  0
    2.0373   -0.8796   -1.3788 H   0  0  0  0  0
    0.9613   -2.2639   -1.2309 H   0  0  0  0  0
    1.8836   -1.6706    0.9696 H   0  0  0  0  0
    1.3452   -0.0067    0.7934 H   0  0  0  0  0
   -0.2630   -1.0718    2.2505 H   0  0  0  0  0
   -2.3714   -0.8806    0.9161 H   0  0  0  0  0
   -1.2708    0.4827    0.7560 H   0  0  0  0  0
   -1.6798   -1.7666   -1.2713 H   0  0  0  0  0
   -2.1739   -0.0860   -1.4357 H   0  0  0  0  0
   -1.5429   -3.0111    0.9638 H   0  0  0  0  0
    0.2517   -6.9737    2.8620 H   0  0  0  0  0
    2.5825   -6.1329    6.9333 H   0  0  0  0  0
    3.6855   -5.5546    5.6654 H   0  0  0  0  0
    2.8637   -3.6506    7.0304 H   0  0  0  0  0
    1.1900   -4.1408    6.7575 H   0  0  0  0  0
    3.1680   -3.1637    4.6288 H   0  0  0  0  0
    1.7529   -2.2981    5.2448 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  2 24  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  5 29  1  0  0  0
  6 30  1  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
 10 20  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 12 13  2  0  0  0
 12 33  1  0  0  0
 13 14  1  0  0  0
 14 15  3  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 19 20  1  0  0  0
 19 36  1  0  0  0
 19 37  1  0  0  0
 20 38  1  0  0  0
 20 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL252736

>  <PubChem CID>
24777580

>  <Formula>
C16H19N3O

>  <Molecular Weight>
269.348000

>  <IUPAC Name>
2-(cyclohexylamino)-5-oxo-7,8-dihydro-6H-quinoline-3-carbonitrile

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CCC(CC1)NC2=NC3=C(C=C2C#N)C(=O)CCC3

>  <Isomeric SMILES>
C1CCC(CC1)NC2=NC3=C(C=C2C#N)C(=O)CCC3

>  <InChI Std. ID>
InChI=1S/C16H19N3O/c17-10-11-9-13-14(7-4-8-15(13)20)19-16(11)18-12-5-2-1-3-6-12/h9,12H,1-8H2,(H,18,19)

>  <InChI Key>
AOLJUYISNQULBB-UHFFFAOYSA-N

