
 CHEMBL3818200

 43 45  0  0  0  0  0  0  0  0999 V2000
    0.0666   -0.3205   -0.7633 C   0  0  0  0  0
   -1.1990   -1.1427   -0.4931 C   0  0  0  0  0
   -2.2921   -0.2985    0.0279 N   0  0  0  0  0
   -1.8997    0.2505    1.3441 C   0  0  0  0  0
   -0.5174    0.8713    1.3761 C   0  0  0  0  0
   -0.1629    1.7196    2.4364 C   0  0  0  0  0
    1.1224    2.2564    2.5172 C   0  0  0  0  0
    2.0691    1.9458    1.5443 C   0  0  0  0  0
    1.7312    1.1014    0.4874 C   0  0  0  0  0
    0.4440    0.5534    0.4028 C   0  0  0  0  0
   -3.5267   -1.0989    0.1221 C   0  0  0  0  0
   -4.7662   -0.3405    0.6121 C   0  0  0  0  0
   -5.1262    0.8641   -0.2596 C   0  0  0  0  0
   -6.3744    1.5641    0.2520 C   0  0  0  0  0
   -7.0350    1.1270    1.1925 O   0  0  0  0  0
   -6.8164    2.8289   -0.4126 C   0  0  0  0  0
   -6.1814    3.3420   -1.5504 C   0  0  0  0  0
   -6.6329    4.5348   -2.1296 C   0  0  0  0  0
   -7.7185    5.2230   -1.5781 C   0  0  0  0  0
   -8.3573    4.7114   -0.4455 C   0  0  0  0  0
   -7.9089    3.5206    0.1328 C   0  0  0  0  0
   -8.1723    6.4483   -2.1705 C   0  0  0  0  0
   -8.5366    7.4407   -2.6515 N   0  0  0  0  0
   -0.0919    0.3227   -1.6378 H   0  0  0  0  0
    0.8895   -1.0070   -0.9957 H   0  0  0  0  0
   -1.5000   -1.6116   -1.4382 H   0  0  0  0  0
   -0.9719   -1.9551    0.2112 H   0  0  0  0  0
   -1.9274   -0.5334    2.1127 H   0  0  0  0  0
   -2.6151    1.0320    1.6252 H   0  0  0  0  0
   -0.8899    1.9655    3.2072 H   0  0  0  0  0
    1.3851    2.9153    3.3404 H   0  0  0  0  0
    3.0703    2.3636    1.6071 H   0  0  0  0  0
    2.4760    0.8718   -0.2709 H   0  0  0  0  0
   -3.3700   -1.9659    0.7778 H   0  0  0  0  0
   -3.7613   -1.4987   -0.8733 H   0  0  0  0  0
   -4.6341   -0.0256    1.6543 H   0  0  0  0  0
   -5.6105   -1.0425    0.6205 H   0  0  0  0  0
   -5.3115    0.5279   -1.2857 H   0  0  0  0  0
   -4.3012    1.5839   -0.2549 H   0  0  0  0  0
   -5.3354    2.8358   -2.0075 H   0  0  0  0  0
   -6.1275    4.9223   -3.0139 H   0  0  0  0  0
   -9.2046    5.2332   -0.0030 H   0  0  0  0  0
   -8.4157    3.1351    1.0158 H   0  0  0  0  0
  1  2  1  0  0  0
  1 10  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 11  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  7  8  2  0  0  0
  7 31  1  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
 11 12  1  0  0  0
 11 34  1  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 18 19  2  0  0  0
 18 41  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 42  1  0  0  0
 21 43  1  0  0  0
 22 23  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL3818200

>  <PubChem CID>
127051843

>  <Formula>
C20H20N2O

>  <Molecular Weight>
304.393000

>  <IUPAC Name>
4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoyl]benzonitrile

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CN(CC2=CC=CC=C21)CCCC(=O)C3=CC=C(C=C3)C#N

>  <Isomeric SMILES>
C1CN(CC2=CC=CC=C21)CCCC(=O)C3=CC=C(C=C3)C#N

>  <InChI Std. ID>
InChI=1S/C20H20N2O/c21-14-16-7-9-18(10-8-16)20(23)6-3-12-22-13-11-17-4-1-2-5-19(17)15-22/h1-2,4-5,7-10H,3,6,11-13,15H2

>  <InChI Key>
JPXQQLVVAAHNSC-UHFFFAOYSA-N

