
 CHEMBL207950

 48 51  0  0  0  0  0  0  0  0999 V2000
    6.9856    4.9335    5.9922 C   0  0  0  0  0
    7.1150    3.9684    4.9554 O   0  0  0  0  0
    6.5536    4.3011    3.7483 C   0  0  0  0  0
    6.2130    3.2409    2.8920 C   0  0  0  0  0
    5.6228    3.5039    1.6476 C   0  0  0  0  0
    5.3965    4.8226    1.2260 C   0  0  0  0  0
    5.8067    5.8707    2.0619 C   0  0  0  0  0
    6.3673    5.6143    3.3153 C   0  0  0  0  0
    4.7944    5.0890   -0.1384 C   0  0  0  0  0
    3.9020    6.3246   -0.1691 C   0  0  0  0  0
    4.4700    7.4319   -0.5293 N   0  0  0  0  0
    3.7824    8.6235   -0.5053 N   0  0  0  0  0
    2.4380    8.7084   -0.1124 C   0  0  0  0  0
    1.7484    9.7233   -0.0459 O   0  0  0  0  0
    1.7787    7.4370    0.2648 C   0  0  0  0  0
    0.4290    7.4381    0.6519 C   0  0  0  0  0
   -0.2010    6.2475    1.0123 C   0  0  0  0  0
    0.5154    5.0538    0.9941 C   0  0  0  0  0
    1.8611    5.0486    0.6176 C   0  0  0  0  0
    2.4916    6.2442    0.2474 C   0  0  0  0  0
    4.6048    9.7546   -0.8663 C   0  0  0  0  0
    4.1413   11.0774   -0.8615 C   0  0  0  0  0
    4.9789   12.1488   -1.2046 C   0  0  0  0  0
    6.3034   11.9220   -1.5623 C   0  0  0  0  0
    6.7919   10.6229   -1.5791 C   0  0  0  0  0
    5.9530    9.5567   -1.2359 C   0  0  0  0  0
    6.4204    1.9671    3.3623 O   0  0  0  0  0
    6.8468    1.0265    2.3837 C   0  0  0  0  0
    7.2980    4.4616    6.9287 H   0  0  0  0  0
    5.9452    5.2555    6.1109 H   0  0  0  0  0
    7.6454    5.7895    5.8189 H   0  0  0  0  0
    5.3225    2.6840    1.0025 H   0  0  0  0  0
    5.7013    6.9094    1.7520 H   0  0  0  0  0
    6.6685    6.4630    3.9202 H   0  0  0  0  0
    4.2336    4.2204   -0.4990 H   0  0  0  0  0
    5.6174    5.2344   -0.8503 H   0  0  0  0  0
   -0.1354    8.3691    0.6753 H   0  0  0  0  0
   -1.2470    6.2544    1.3101 H   0  0  0  0  0
    0.0259    4.1244    1.2782 H   0  0  0  0  0
    2.3874    4.0992    0.6289 H   0  0  0  0  0
    3.1224   11.3297   -0.5896 H   0  0  0  0  0
    4.5867   13.1625   -1.1880 H   0  0  0  0  0
    6.9497   12.7541   -1.8263 H   0  0  0  0  0
    7.8249   10.4302   -1.8569 H   0  0  0  0  0
    6.3792    8.5566   -1.2623 H   0  0  0  0  0
    7.2673    0.1644    2.9105 H   0  0  0  0  0
    7.6294    1.4375    1.7360 H   0  0  0  0  0
    5.9970    0.6715    1.7928 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
 10 11  2  0  0  0
 10 20  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 21  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 17 18  2  0  0  0
 17 38  1  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 19 20  2  0  0  0
 19 40  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 41  1  0  0  0
 23 24  2  0  0  0
 23 42  1  0  0  0
 24 25  1  0  0  0
 24 43  1  0  0  0
 25 26  2  0  0  0
 25 44  1  0  0  0
 26 45  1  0  0  0
 27 28  1  0  0  0
 28 46  1  0  0  0
 28 47  1  0  0  0
 28 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL207950

>  <PubChem CID>
44411486

>  <Formula>
C23H20N2O3

>  <Molecular Weight>
372.424000

>  <IUPAC Name>
4-[(3,4-dimethoxyphenyl)methyl]-2-phenylphthalazin-1-one

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=C(C=C(C=C1)CC2=NN(C(=O)C3=CC=CC=C32)C4=CC=CC=C4)OC

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)CC2=NN(C(=O)C3=CC=CC=C32)C4=CC=CC=C4)OC

>  <InChI Std. ID>
InChI=1S/C23H20N2O3/c1-27-21-13-12-16(15-22(21)28-2)14-20-18-10-6-7-11-19(18)23(26)25(24-20)17-8-4-3-5-9-17/h3-13,15H,14H2,1-2H3

>  <InChI Key>
CDWFTTQUOCOAIK-UHFFFAOYSA-N

