
 CHEMBL293674

 37 39  0  0  0  0  0  0  0  0999 V2000
    1.1070    0.6809   -0.0634 C   0  0  0  0  0
    2.5330    0.8645    0.1320 N   0  0  0  0  0
    3.0630    2.1500    0.1356 C   0  0  0  0  0
    2.3984    3.1720   -0.0169 O   0  0  0  0  0
    4.5168    2.2563    0.3538 C   0  0  0  0  0
    5.1231    3.5185    0.4185 C   0  0  0  0  0
    6.4938    3.6227    0.6502 C   0  0  0  0  0
    7.2538    2.4692    0.8283 C   0  0  0  0  0
    6.6480    1.2109    0.7666 C   0  0  0  0  0
    5.2754    1.1005    0.5130 C   0  0  0  0  0
    4.5652   -0.1950    0.3859 C   0  0  0  0  0
    3.2802   -0.2803    0.2092 N   0  0  0  0  0
    5.3316   -1.5095    0.4771 C   0  0  0  0  0
    6.3704   -1.7342   -0.5980 C   0  0  0  0  0
    7.5716   -2.3770   -0.2689 C   0  0  0  0  0
    8.5546   -2.5833   -1.2388 C   0  0  0  0  0
    8.3546   -2.1679   -2.5553 C   0  0  0  0  0
    7.1471   -1.5613   -2.8996 C   0  0  0  0  0
    6.1568   -1.3561   -1.9297 C   0  0  0  0  0
    9.4028   -2.4172   -3.3962 O   0  0  0  0  0
    9.2669   -1.9784   -4.7414 C   0  0  0  0  0
    0.7802   -0.2372    0.4344 H   0  0  0  0  0
    0.9093    0.6111   -1.1372 H   0  0  0  0  0
    0.5486    1.5272    0.3485 H   0  0  0  0  0
    4.5277    4.4207    0.2899 H   0  0  0  0  0
    6.9650    4.6013    0.6956 H   0  0  0  0  0
    8.3233    2.5477    1.0119 H   0  0  0  0  0
    7.2770    0.3386    0.9127 H   0  0  0  0  0
    4.6182   -2.3421    0.4327 H   0  0  0  0  0
    5.7929   -1.5465    1.4723 H   0  0  0  0  0
    7.7576   -2.7173    0.7477 H   0  0  0  0  0
    9.4863   -3.0724   -0.9654 H   0  0  0  0  0
    6.9396   -1.2374   -3.9143 H   0  0  0  0  0
    5.2188   -0.8914   -2.2301 H   0  0  0  0  0
   10.1926   -2.2287   -5.2696 H   0  0  0  0  0
    9.1384   -0.8920   -4.7928 H   0  0  0  0  0
    8.4453   -2.4991   -5.2444 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
  3  5  1  0  0  0
  3  4  2  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 25  1  0  0  0
  7  8  2  0  0  0
  7 26  1  0  0  0
  8  9  1  0  0  0
  8 27  1  0  0  0
  9 10  2  0  0  0
  9 28  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 13 14  1  0  0  0
 13 29  1  0  0  0
 13 30  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 31  1  0  0  0
 16 17  2  0  0  0
 16 32  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 33  1  0  0  0
 19 34  1  0  0  0
 20 21  1  0  0  0
 21 35  1  0  0  0
 21 36  1  0  0  0
 21 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL293674

>  <PubChem CID>
44307591

>  <Formula>
C17H16N2O2

>  <Molecular Weight>
280.327000

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

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1C(=O)C2=CC=CC=C2C(=N1)CC3=CC=C(C=C3)OC

>  <Isomeric SMILES>
CN1C(=O)C2=CC=CC=C2C(=N1)CC3=CC=C(C=C3)OC

>  <InChI Std. ID>
InChI=1S/C17H16N2O2/c1-19-17(20)15-6-4-3-5-14(15)16(18-19)11-12-7-9-13(21-2)10-8-12/h3-10H,11H2,1-2H3

>  <InChI Key>
CRKLFUQLHGESPS-UHFFFAOYSA-N

