
 CHEMBL1824272

 40 42  0  0  0  0  0  0  0  0999 V2000
    0.9581    0.9508   -0.3461 C   0  0  0  0  0
    2.4431    0.5687   -0.0676 C   0  0  0  0  0
    2.9559    1.7160    0.8540 C   0  0  0  0  0
    4.2789    1.4096    1.4821 C   0  0  0  0  0
    5.2109    2.4236    1.7427 C   0  0  0  0  0
    6.4338    2.1170    2.3405 C   0  0  0  0  0
    6.7253    0.8032    2.7017 C   0  0  0  0  0
    5.7922   -0.2064    2.4635 C   0  0  0  0  0
    4.5690    0.0939    1.8494 C   0  0  0  0  0
    3.6014   -0.9994    1.5709 C   0  0  0  0  0
    3.7989   -2.0795    2.1258 O   0  0  0  0  0
    2.5525   -0.7398    0.6608 N   0  0  0  0  0
    1.6188   -1.8010    0.4063 C   0  0  0  0  0
    1.0194   -2.4699    1.4839 C   0  0  0  0  0
    0.0945   -3.4965    1.2714 C   0  0  0  0  0
   -0.2322   -3.8818   -0.0249 C   0  0  0  0  0
    0.3679   -3.2418   -1.1053 C   0  0  0  0  0
    1.2851   -2.2068   -0.8900 C   0  0  0  0  0
    3.1877    0.6006   -1.4375 C   0  0  0  0  0
    4.6191    0.0851   -1.4831 C   0  0  0  0  0
    5.0664    0.1414   -2.8357 O   0  0  0  0  0
    0.3549    0.8881    0.5674 H   0  0  0  0  0
    0.4888    0.3087   -1.0968 H   0  0  0  0  0
    0.8820    1.9770   -0.7256 H   0  0  0  0  0
    2.2481    1.8823    1.6778 H   0  0  0  0  0
    3.0118    2.6558    0.2892 H   0  0  0  0  0
    4.9949    3.4556    1.4741 H   0  0  0  0  0
    7.1593    2.9043    2.5289 H   0  0  0  0  0
    7.6760    0.5633    3.1708 H   0  0  0  0  0
    6.0246   -1.2304    2.7507 H   0  0  0  0  0
    1.2566   -2.1875    2.5069 H   0  0  0  0  0
   -0.3624   -3.9967    2.1215 H   0  0  0  0  0
   -0.9417   -4.6874   -0.1926 H   0  0  0  0  0
    0.1355   -3.5554   -2.1196 H   0  0  0  0  0
    1.7606   -1.7713   -1.7591 H   0  0  0  0  0
    3.1841    1.6301   -1.8237 H   0  0  0  0  0
    2.6150    0.0505   -2.1923 H   0  0  0  0  0
    4.6851   -0.9541   -1.1493 H   0  0  0  0  0
    5.2965    0.7076   -0.8967 H   0  0  0  0  0
    5.9768   -0.2017   -2.8452 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  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 25  1  0  0  0
  3 26  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  6  7  2  0  0  0
  6 28  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  8  9  2  0  0  0
  8 30  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 31  1  0  0  0
 15 16  2  0  0  0
 15 32  1  0  0  0
 16 17  1  0  0  0
 16 33  1  0  0  0
 17 18  2  0  0  0
 17 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 21  1  0  0  0
 20 38  1  0  0  0
 20 39  1  0  0  0
 21 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1824272

>  <PubChem CID>
56679132

>  <Formula>
C18H19NO2

>  <Molecular Weight>
281.355000

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

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

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

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

>  <InChI Std. ID>
InChI=1S/C18H19NO2/c1-18(11-12-20)13-14-7-5-6-10-16(14)17(21)19(18)15-8-3-2-4-9-15/h2-10,20H,11-13H2,1H3

>  <InChI Key>
CFGKUTDIZRYWRK-UHFFFAOYSA-N

