
 CHEMBL66432

 34 36  0  0  0  0  0  0  0  0999 V2000
    2.6568   -1.8114   -0.3488 C   0  0  0  0  0
    2.2561   -0.5335   -0.8281 O   0  0  0  0  0
    3.1533    0.4882   -0.6810 C   0  0  0  0  0
    4.4391    0.3810   -0.1552 C   0  0  0  0  0
    5.2540    1.5139   -0.0546 C   0  0  0  0  0
    4.8007    2.7700   -0.4822 C   0  0  0  0  0
    3.5072    2.8710   -1.0060 C   0  0  0  0  0
    2.6956    1.7368   -1.1071 C   0  0  0  0  0
    5.6800    3.9897   -0.3354 C   0  0  0  0  0
    6.9846    3.8846   -1.1166 C   0  0  0  0  0
    8.0104    3.3891   -0.4862 N   0  0  0  0  0
    9.1910    3.2814   -1.1496 N   0  0  0  0  0
    9.4294    3.6653   -2.4454 C   0  0  0  0  0
   10.5286    3.5439   -2.9748 O   0  0  0  0  0
    8.2848    4.2373   -3.1720 C   0  0  0  0  0
    8.4430    4.6710   -4.4946 C   0  0  0  0  0
    7.3573    5.2111   -5.1806 C   0  0  0  0  0
    6.1186    5.3092   -4.5489 C   0  0  0  0  0
    5.9616    4.8738   -3.2283 C   0  0  0  0  0
    7.0516    4.3411   -2.5297 C   0  0  0  0  0
    1.8284   -2.5064   -0.5162 H   0  0  0  0  0
    2.8566   -1.7855    0.7277 H   0  0  0  0  0
    3.5232   -2.1868   -0.9033 H   0  0  0  0  0
    4.8412   -0.5653    0.1901 H   0  0  0  0  0
    6.2517    1.4074    0.3697 H   0  0  0  0  0
    3.1099    3.8291   -1.3309 H   0  0  0  0  0
    1.6912    1.8280   -1.5138 H   0  0  0  0  0
    5.9203    4.1139    0.7290 H   0  0  0  0  0
    5.1431    4.9023   -0.6140 H   0  0  0  0  0
    9.9693    2.8843   -0.6326 H   0  0  0  0  0
    9.4101    4.5889   -4.9871 H   0  0  0  0  0
    7.4773    5.5515   -6.2066 H   0  0  0  0  0
    5.2701    5.7266   -5.0875 H   0  0  0  0  0
    4.9787    4.9639   -2.7788 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  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 24  1  0  0  0
  5  6  2  0  0  0
  5 25  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 26  1  0  0  0
  8 27  1  0  0  0
  9 10  1  0  0  0
  9 28  1  0  0  0
  9 29  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 30  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 31  1  0  0  0
 17 18  2  0  0  0
 17 32  1  0  0  0
 18 19  1  0  0  0
 18 33  1  0  0  0
 19 20  2  0  0  0
 19 34  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL66432

>  <PubChem CID>
12332850

>  <Formula>
C16H14N2O2

>  <Molecular Weight>
266.300000

>  <IUPAC Name>
4-[(4-methoxyphenyl)methyl]-2H-phthalazin-1-one

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
COC1=CC=C(C=C1)CC2=NNC(=O)C3=CC=CC=C32

>  <Isomeric SMILES>
COC1=CC=C(C=C1)CC2=NNC(=O)C3=CC=CC=C32

>  <InChI Std. ID>
InChI=1S/C16H14N2O2/c1-20-12-8-6-11(7-9-12)10-15-13-4-2-3-5-14(13)16(19)18-17-15/h2-9H,10H2,1H3,(H,18,19)

>  <InChI Key>
CUGWYAVRVHQTNG-UHFFFAOYSA-N

