
 CHEMBL1824270

 37 39  0  0  0  0  0  0  0  0999 V2000
    1.0525    0.2688   -0.4688 C   0  0  0  0  0
    2.5727    0.0820   -0.2292 C   0  0  0  0  0
    3.0290    1.4132    0.4418 C   0  0  0  0  0
    4.4827    1.3719    0.8110 C   0  0  0  0  0
    5.2752    2.5265    0.7708 C   0  0  0  0  0
    6.6273    2.4611    1.1101 C   0  0  0  0  0
    7.1919    1.2499    1.5059 C   0  0  0  0  0
    6.4028    0.1016    1.5686 C   0  0  0  0  0
    5.0469    0.1590    1.2198 C   0  0  0  0  0
    4.2129   -1.0726    1.2996 C   0  0  0  0  0
    4.6946   -2.0441    1.8797 O   0  0  0  0  0
    2.9346   -1.0463    0.6944 N   0  0  0  0  0
    2.0405   -2.1452    0.9575 C   0  0  0  0  0
    1.2690   -2.7617   -0.0336 C   0  0  0  0  0
    0.4200   -3.8340    0.2685 C   0  0  0  0  0
    0.3203   -4.3044    1.5728 C   0  0  0  0  0
    1.0750   -3.7069    2.5749 C   0  0  0  0  0
    1.9292   -2.6427    2.2671 C   0  0  0  0  0
    3.3049   -0.0484   -1.6029 C   0  0  0  0  0
    2.9824   -1.2503   -2.2923 O   0  0  0  0  0
    0.4950    0.2548    0.4753 H   0  0  0  0  0
    0.6220   -0.4826   -1.1335 H   0  0  0  0  0
    0.8507    1.2335   -0.9520 H   0  0  0  0  0
    2.4558    1.5926    1.3618 H   0  0  0  0  0
    2.8407    2.2591   -0.2321 H   0  0  0  0  0
    4.8493    3.4810    0.4686 H   0  0  0  0  0
    7.2424    3.3568    1.0676 H   0  0  0  0  0
    8.2448    1.1991    1.7717 H   0  0  0  0  0
    6.8472   -0.8389    1.8886 H   0  0  0  0  0
    1.3311   -2.4671   -1.0735 H   0  0  0  0  0
   -0.1522   -4.3079   -0.5250 H   0  0  0  0  0
   -0.3350   -5.1392    1.8053 H   0  0  0  0  0
    1.0087   -4.0672    3.5981 H   0  0  0  0  0
    2.4999   -2.1953    3.0785 H   0  0  0  0  0
    4.3940   -0.0270   -1.5021 H   0  0  0  0  0
    3.0281    0.7861   -2.2572 H   0  0  0  0  0
    3.3890   -1.9749   -1.7795 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2 12  1  0  0  0
  2  3  1  0  0  0
  2 19  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 26  1  0  0  0
  6  7  2  0  0  0
  6 27  1  0  0  0
  7  8  1  0  0  0
  7 28  1  0  0  0
  8  9  2  0  0  0
  8 29  1  0  0  0
  9 10  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 30  1  0  0  0
 15 16  2  0  0  0
 15 31  1  0  0  0
 16 17  1  0  0  0
 16 32  1  0  0  0
 17 18  2  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 19 20  1  0  0  0
 19 35  1  0  0  0
 19 36  1  0  0  0
 20 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1824270

>  <PubChem CID>
56665519

>  <Formula>
C17H17NO2

>  <Molecular Weight>
267.328000

>  <IUPAC Name>
3-(hydroxymethyl)-3-methyl-2-phenyl-4H-isoquinolin-1-one

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1(CC2=CC=CC=C2C(=O)N1C3=CC=CC=C3)CO

>  <Isomeric SMILES>
CC1(CC2=CC=CC=C2C(=O)N1C3=CC=CC=C3)CO

>  <InChI Std. ID>
InChI=1S/C17H17NO2/c1-17(12-19)11-13-7-5-6-10-15(13)16(20)18(17)14-8-3-2-4-9-14/h2-10,19H,11-12H2,1H3

>  <InChI Key>
MVUSOTSFFHMLDG-UHFFFAOYSA-N

