
 CHEMBL209043

 36 38  0  0  0  0  0  0  0  0999 V2000
    2.1517   -0.1539    1.5230 C   0  0  0  0  0
    2.1143    0.4024    0.1091 C   0  0  0  0  0
    2.5018    1.8080    0.0685 N   0  0  0  0  0
    1.5458    2.7915    0.2917 C   0  0  0  0  0
    0.3583    2.5640    0.5176 O   0  0  0  0  0
    2.0171    4.1873    0.2338 C   0  0  0  0  0
    1.1015    5.2386    0.3879 C   0  0  0  0  0
    1.5375    6.5595    0.3084 C   0  0  0  0  0
    2.8851    6.8297    0.0815 C   0  0  0  0  0
    3.8005    5.7821   -0.0620 C   0  0  0  0  0
    3.3651    4.4520    0.0111 C   0  0  0  0  0
    4.2627    3.2840   -0.1493 C   0  0  0  0  0
    3.8357    2.0565   -0.1207 N   0  0  0  0  0
    5.7589    3.4838   -0.3565 C   0  0  0  0  0
    6.5329    3.6013    0.9372 C   0  0  0  0  0
    6.5125    2.5559    1.8743 C   0  0  0  0  0
    7.2612    2.6376    3.0506 C   0  0  0  0  0
    8.0405    3.7645    3.2963 C   0  0  0  0  0
    8.0749    4.8104    2.3767 C   0  0  0  0  0
    7.3258    4.7279    1.1990 C   0  0  0  0  0
    8.9751    3.8616    4.7372 Cl  0  0  0  0  0
    1.8573   -1.2075    1.5242 H   0  0  0  0  0
    1.4692    0.3933    2.1808 H   0  0  0  0  0
    3.1580   -0.0775    1.9473 H   0  0  0  0  0
    1.1027    0.2986   -0.2998 H   0  0  0  0  0
    2.7909   -0.1659   -0.5400 H   0  0  0  0  0
    0.0486    5.0274    0.5636 H   0  0  0  0  0
    0.8262    7.3742    0.4218 H   0  0  0  0  0
    3.2252    7.8618    0.0167 H   0  0  0  0  0
    4.8397    6.0383   -0.2325 H   0  0  0  0  0
    5.9381    4.3459   -1.0072 H   0  0  0  0  0
    6.1524    2.6213   -0.9115 H   0  0  0  0  0
    5.9181    1.6619    1.6887 H   0  0  0  0  0
    7.2367    1.8171    3.7625 H   0  0  0  0  0
    8.6895    5.6861    2.5657 H   0  0  0  0  0
    7.3804    5.5469    0.4850 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  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3 13  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 27  1  0  0  0
  8  9  2  0  0  0
  8 28  1  0  0  0
  9 10  1  0  0  0
  9 29  1  0  0  0
 10 11  2  0  0  0
 10 30  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 14 15  1  0  0  0
 14 31  1  0  0  0
 14 32  1  0  0  0
 15 16  2  0  0  0
 15 20  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 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 35  1  0  0  0
 20 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL209043

>  <PubChem CID>
44411312

>  <Formula>
C17H15ClN2O

>  <Molecular Weight>
298.770000

>  <IUPAC Name>
4-[(4-chlorophenyl)methyl]-2-ethylphthalazin-1-one

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCN1C(=O)C2=CC=CC=C2C(=N1)CC3=CC=C(C=C3)Cl

>  <Isomeric SMILES>
CCN1C(=O)C2=CC=CC=C2C(=N1)CC3=CC=C(C=C3)Cl

>  <InChI Std. ID>
InChI=1S/C17H15ClN2O/c1-2-20-17(21)15-6-4-3-5-14(15)16(19-20)11-12-7-9-13(18)10-8-12/h3-10H,2,11H2,1H3

>  <InChI Key>
BNLLDXIWYJQEGL-UHFFFAOYSA-N

