
 CHEMBL72287

 41 44  0  0  0  0  0  0  0  0999 V2000
    3.4853   -1.9624   -4.4071 C   0  0  0  0  0
    3.8355   -2.3623   -3.1190 C   0  0  0  0  0
    4.0514   -1.4065   -2.1223 C   0  0  0  0  0
    3.9287   -0.0428   -2.4134 C   0  0  0  0  0
    3.5565    0.3501   -3.7058 C   0  0  0  0  0
    3.3399   -0.6072   -4.6991 C   0  0  0  0  0
    4.1858    1.0224   -1.3955 C   0  0  0  0  0
    3.6885    2.1387   -1.5525 O   0  0  0  0  0
    5.0672    0.7249   -0.2022 C   0  0  0  0  0
    6.5111    0.5518   -0.5989 C   0  0  0  0  0
    6.8817   -0.7410   -0.8112 N   0  0  0  0  0
    8.1475   -1.0092   -1.2237 C   0  0  0  0  0
    9.0793    0.0115   -1.3858 C   0  0  0  0  0
    8.7115    1.3424   -1.1574 C   0  0  0  0  0
    9.6495    2.3758   -1.3231 C   0  0  0  0  0
    9.2915    3.7077   -1.1199 C   0  0  0  0  0
    7.9881    4.0235   -0.7585 C   0  0  0  0  0
    7.0451    3.0066   -0.5893 C   0  0  0  0  0
    7.3896    1.6443   -0.7719 C   0  0  0  0  0
    8.4680   -2.4282   -1.5171 C   0  0  0  0  0
    7.5145   -3.4437   -1.4048 C   0  0  0  0  0
    7.8606   -4.7560   -1.7224 C   0  0  0  0  0
    9.1530   -5.0325   -2.1428 C   0  0  0  0  0
   10.0478   -3.9819   -2.2271 C   0  0  0  0  0
    9.7383   -2.7001   -1.9275 N   0  0  0  0  0
    3.3261   -2.7068   -5.1827 H   0  0  0  0  0
    3.9485   -3.4192   -2.8905 H   0  0  0  0  0
    4.3232   -1.7544   -1.1309 H   0  0  0  0  0
    3.4474    1.4055   -3.9478 H   0  0  0  0  0
    3.0642   -0.2939   -5.7032 H   0  0  0  0  0
    4.6974   -0.1644    0.3203 H   0  0  0  0  0
    4.9589    1.5308    0.5327 H   0  0  0  0  0
   10.0887   -0.2316   -1.7071 H   0  0  0  0  0
   10.6728    2.1488   -1.6162 H   0  0  0  0  0
   10.0280    4.4957   -1.2509 H   0  0  0  0  0
    7.6991    5.0609   -0.6103 H   0  0  0  0  0
    6.0321    3.2974   -0.3197 H   0  0  0  0  0
    6.5049   -3.2178   -1.0773 H   0  0  0  0  0
    7.1245   -5.5503   -1.6423 H   0  0  0  0  0
    9.4559   -6.0416   -2.3987 H   0  0  0  0  0
   11.0722   -4.1455   -2.5504 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  3  4  2  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 29  1  0  0  0
  6 30  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
  9 32  1  0  0  0
 10 11  2  0  0  0
 10 19  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 20  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 14 15  2  0  0  0
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 16 17  2  0  0  0
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 17 18  1  0  0  0
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 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 38  1  0  0  0
 22 23  2  0  0  0
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 23 40  1  0  0  0
 24 25  2  0  0  0
 24 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL72287

>  <PubChem CID>
10639706

>  <Formula>
C22H16N2O

>  <Molecular Weight>
324.383000

>  <IUPAC Name>
1-phenyl-2-(3-pyridin-2-ylisoquinolin-1-yl)ethanone

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C(C=C1)C(=O)CC2=NC(=CC3=CC=CC=C32)C4=CC=CC=N4

>  <Isomeric SMILES>
C1=CC=C(C=C1)C(=O)CC2=NC(=CC3=CC=CC=C32)C4=CC=CC=N4

>  <InChI Std. ID>
InChI=1S/C22H16N2O/c25-22(16-8-2-1-3-9-16)15-20-18-11-5-4-10-17(18)14-21(24-20)19-12-6-7-13-23-19/h1-14H,15H2

>  <InChI Key>
AHTFEEDQBLMEDO-UHFFFAOYSA-N

