
 CHEMBL208355

 42 45  0  0  0  0  0  0  0  0999 V2000
   -3.3616    1.8281   -1.2090 C   0  0  0  0  0
   -2.9249    3.1487   -1.2824 C   0  0  0  0  0
   -1.5877    3.4507   -1.0299 C   0  0  0  0  0
   -0.6855    2.4300   -0.6925 C   0  0  0  0  0
   -1.1309    1.1190   -0.5809 C   0  0  0  0  0
   -2.4692    0.8115   -0.8570 C   0  0  0  0  0
   -0.1384    0.1175   -0.1517 C   0  0  0  0  0
    1.1255    0.3835   -0.0331 N   0  0  0  0  0
    1.5987    1.6561   -0.2687 N   0  0  0  0  0
    0.7447    2.7461   -0.4942 C   0  0  0  0  0
    1.0656    3.9315   -0.5533 O   0  0  0  0  0
    3.0357    1.7530   -0.2117 C   0  0  0  0  0
    3.7371    2.9086   -0.5931 C   0  0  0  0  0
    5.1388    2.9631   -0.5604 C   0  0  0  0  0
    5.8671    1.8467   -0.1420 C   0  0  0  0  0
    5.2023    0.6824    0.2441 C   0  0  0  0  0
    3.8027    0.6432    0.2043 C   0  0  0  0  0
    7.3334    1.8949   -0.1191 N   0  0  0  0  0
    7.9374    0.8842    0.2688 O   0  0  0  0  0
    7.8829    2.9413   -0.4919 O   0  0  0  0  0
   -0.5816   -1.2927    0.2120 C   0  0  0  0  0
   -0.6884   -2.2611   -0.9447 C   0  0  0  0  0
   -1.6393   -3.2936   -0.8829 C   0  0  0  0  0
   -1.7153   -4.2568   -1.8918 C   0  0  0  0  0
   -0.8349   -4.2009   -2.9683 C   0  0  0  0  0
    0.1220   -3.1921   -3.0411 C   0  0  0  0  0
    0.2010   -2.2307   -2.0288 C   0  0  0  0  0
   -0.9180   -5.3951   -4.2036 Cl  0  0  0  0  0
   -4.4007    1.5897   -1.4265 H   0  0  0  0  0
   -3.6200    3.9422   -1.5482 H   0  0  0  0  0
   -1.2483    4.4827   -1.1053 H   0  0  0  0  0
   -2.8435   -0.2073   -0.8179 H   0  0  0  0  0
    3.2250    3.7970   -0.9517 H   0  0  0  0  0
    5.6357    3.8798   -0.8724 H   0  0  0  0  0
    5.7461   -0.2009    0.5730 H   0  0  0  0  0
    3.3156   -0.2800    0.5125 H   0  0  0  0  0
   -1.5356   -1.2309    0.7492 H   0  0  0  0  0
    0.1404   -1.7054    0.9291 H   0  0  0  0  0
   -2.3190   -3.3680   -0.0359 H   0  0  0  0  0
   -2.4516   -5.0534   -1.8241 H   0  0  0  0  0
    0.8201   -3.1559   -3.8735 H   0  0  0  0  0
    0.9797   -1.4725   -2.0935 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  4  2  0  0  0
  3 31  1  0  0  0
  4 10  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7 21  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 14 15  2  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 35  1  0  0  0
 17 36  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 21 22  1  0  0  0
 21 37  1  0  0  0
 21 38  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 39  1  0  0  0
 24 25  2  0  0  0
 24 40  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 41  1  0  0  0
 27 42  1  0  0  0
M  CHG  2  18   1  20  -1
M  END

>  <Chemical Name>
CHEMBL208355

>  <PubChem CID>
15959093

>  <Formula>
C21H14ClN3O3

>  <Molecular Weight>
391.811000

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

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C2C(=C1)C(=NN(C2=O)C3=CC=C(C=C3)[N+](=O)[O-])CC4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C(=NN(C2=O)C3=CC=C(C=C3)[N+](=O)[O-])CC4=CC=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C21H14ClN3O3/c22-15-7-5-14(6-8-15)13-20-18-3-1-2-4-19(18)21(26)24(23-20)16-9-11-17(12-10-16)25(27)28/h1-12H,13H2

>  <InChI Key>
ALONNUQLOZMYJK-UHFFFAOYSA-N

