
 CHEMBL3818989

 42 44  0  0  0  0  0  0  0  0999 V2000
   -1.2255    1.6756   -0.1838 C   0  0  0  0  0
   -2.4371    0.8243   -0.5950 C   0  0  0  0  0
   -2.4093   -0.4694    0.1027 N   0  0  0  0  0
   -1.2475   -1.2515   -0.3708 C   0  0  0  0  0
    0.0600   -0.4923   -0.2778 C   0  0  0  0  0
    1.2769   -1.1895   -0.2978 C   0  0  0  0  0
    2.4893   -0.5000   -0.2536 C   0  0  0  0  0
    2.4983    0.8917   -0.1942 C   0  0  0  0  0
    1.2955    1.5969   -0.1824 C   0  0  0  0  0
    0.0737    0.9129   -0.2379 C   0  0  0  0  0
   -3.6453   -1.2442   -0.0612 C   0  0  0  0  0
   -4.8495   -0.6560    0.6914 C   0  0  0  0  0
   -4.6092   -0.3907    2.1797 C   0  0  0  0  0
   -4.4025   -1.6746    2.9597 C   0  0  0  0  0
   -5.3538   -2.4387    3.1462 O   0  0  0  0  0
   -3.0541   -2.0488    3.4934 C   0  0  0  0  0
   -1.8934   -1.3131    3.2349 C   0  0  0  0  0
   -0.6504   -1.7594    3.6930 C   0  0  0  0  0
   -0.5594   -2.9317    4.4387 C   0  0  0  0  0
   -1.7110   -3.6580    4.7305 C   0  0  0  0  0
   -2.9510   -3.2213    4.2575 C   0  0  0  0  0
   -1.3658    2.0323    0.8449 H   0  0  0  0  0
   -1.1698    2.5528   -0.8389 H   0  0  0  0  0
   -3.3357    1.3958   -0.3398 H   0  0  0  0  0
   -2.4472    0.6780   -1.6834 H   0  0  0  0  0
   -1.3879   -1.5627   -1.4145 H   0  0  0  0  0
   -1.1601   -2.1564    0.2435 H   0  0  0  0  0
    1.2852   -2.2760   -0.3467 H   0  0  0  0  0
    3.4273   -1.0488   -0.2664 H   0  0  0  0  0
    3.4427    1.4282   -0.1564 H   0  0  0  0  0
    1.3142    2.6829   -0.1288 H   0  0  0  0  0
   -3.4887   -2.2613    0.3211 H   0  0  0  0  0
   -3.8983   -1.3512   -1.1239 H   0  0  0  0  0
   -5.6901   -1.3528    0.5790 H   0  0  0  0  0
   -5.1679    0.2783    0.2148 H   0  0  0  0  0
   -5.5063    0.0827    2.6020 H   0  0  0  0  0
   -3.8126    0.3361    2.3413 H   0  0  0  0  0
   -1.9072   -0.3986    2.6516 H   0  0  0  0  0
    0.2463   -1.1923    3.4526 H   0  0  0  0  0
    0.4091   -3.2786    4.7893 H   0  0  0  0  0
   -1.6458   -4.5708    5.3174 H   0  0  0  0  0
   -3.8397   -3.8086    4.4832 H   0  0  0  0  0
  1  2  1  0  0  0
  1 10  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 11  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  4 27  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  7  8  2  0  0  0
  7 29  1  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  9 10  2  0  0  0
  9 31  1  0  0  0
 11 12  1  0  0  0
 11 32  1  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 12 35  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 13 37  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 38  1  0  0  0
 18 19  2  0  0  0
 18 39  1  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 20 21  2  0  0  0
 20 41  1  0  0  0
 21 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3818989

>  <PubChem CID>
43229249

>  <Formula>
C19H21NO

>  <Molecular Weight>
279.383000

>  <IUPAC Name>
4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-phenylbutan-1-one

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

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

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

>  <InChI Std. ID>
InChI=1S/C19H21NO/c21-19(17-8-2-1-3-9-17)11-6-13-20-14-12-16-7-4-5-10-18(16)15-20/h1-5,7-10H,6,11-15H2

>  <InChI Key>
KAHXPONUPROIRS-UHFFFAOYSA-N

