
 CHEMBL3819427

 46 48  0  0  0  0  0  0  0  0999 V2000
   -0.6755    2.5673    1.7775 C   0  0  0  0  0
   -2.0685    2.2522    1.2157 C   0  0  0  0  0
   -2.1539    0.8544    0.7570 N   0  0  0  0  0
   -1.2058    0.6347   -0.3625 C   0  0  0  0  0
    0.1714    1.2368   -0.1773 C   0  0  0  0  0
    1.2007    0.8927   -1.0676 C   0  0  0  0  0
    2.4567    1.4922   -0.9681 C   0  0  0  0  0
    2.6986    2.4404    0.0225 C   0  0  0  0  0
    1.6854    2.7906    0.9143 C   0  0  0  0  0
    0.4168    2.2043    0.8094 C   0  0  0  0  0
   -3.5143    0.5162    0.2915 C   0  0  0  0  0
   -4.5778    0.4519    1.3990 C   0  0  0  0  0
   -4.2210   -0.5040    2.5378 C   0  0  0  0  0
   -4.0638   -1.9283    2.0353 C   0  0  0  0  0
   -4.9101   -2.4225    1.2852 O   0  0  0  0  0
   -2.8946   -2.7657    2.4516 C   0  0  0  0  0
   -2.8135   -4.0719    1.9405 C   0  0  0  0  0
   -1.7494   -4.9152    2.2809 C   0  0  0  0  0
   -0.7440   -4.4574    3.1368 C   0  0  0  0  0
   -0.8266   -3.1624    3.6608 C   0  0  0  0  0
   -1.8918   -2.3195    3.3187 C   0  0  0  0  0
    0.4078   -5.3075    3.5385 C   0  0  0  0  0
    1.0545   -5.0738    4.5515 O   0  0  0  0  0
    0.7482   -6.3441    2.7158 N   0  0  0  0  0
   -0.5133    2.0094    2.7085 H   0  0  0  0  0
   -0.6253    3.6367    2.0144 H   0  0  0  0  0
   -2.7877    2.4402    2.0200 H   0  0  0  0  0
   -2.3077    2.9437    0.3965 H   0  0  0  0  0
   -1.6128    1.0548   -1.2924 H   0  0  0  0  0
   -1.0910   -0.4480   -0.4997 H   0  0  0  0  0
    1.0231    0.1608   -1.8523 H   0  0  0  0  0
    3.2446    1.2226   -1.6664 H   0  0  0  0  0
    3.6764    2.9084    0.0999 H   0  0  0  0  0
    1.8869    3.5295    1.6862 H   0  0  0  0  0
   -3.4871   -0.4646   -0.2009 H   0  0  0  0  0
   -3.8468    1.2311   -0.4728 H   0  0  0  0  0
   -5.5265    0.1413    0.9431 H   0  0  0  0  0
   -4.7576    1.4504    1.8133 H   0  0  0  0  0
   -5.0307   -0.5124    3.2773 H   0  0  0  0  0
   -3.3355   -0.1289    3.0484 H   0  0  0  0  0
   -3.5899   -4.4467    1.2742 H   0  0  0  0  0
   -1.7413   -5.9277    1.8888 H   0  0  0  0  0
   -0.0545   -2.7995    4.3383 H   0  0  0  0  0
   -1.8948   -1.3249    3.7506 H   0  0  0  0  0
    0.3988   -6.4371    1.7737 H   0  0  0  0  0
    1.5920   -6.8473    2.9572 H   0  0  0  0  0
  1  2  1  0  0  0
  1 10  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 11  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  9 10  2  0  0  0
  9 34  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 13 40  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 41  1  0  0  0
 18 19  2  0  0  0
 18 42  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 43  1  0  0  0
 21 44  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 45  1  0  0  0
 24 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3819427

>  <PubChem CID>
127051844

>  <Formula>
C20H22N2O2

>  <Molecular Weight>
322.408000

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

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C20H22N2O2/c21-20(24)17-9-7-16(8-10-17)19(23)6-3-12-22-13-11-15-4-1-2-5-18(15)14-22/h1-2,4-5,7-10H,3,6,11-14H2,(H2,21,24)

>  <InChI Key>
HNPAUMYBQXZAJH-UHFFFAOYSA-N

