
 CHEMBL2314318

 51 55  0  0  0  0  0  0  0  0999 V2000
    8.2935    3.2379    7.6827 C   0  0  0  0  0
    9.1293    4.2721    7.1789 O   0  0  0  0  0
    9.1877    4.4139    5.8202 C   0  0  0  0  0
    9.9499    5.4983    5.3791 C   0  0  0  0  0
   10.0788    5.7699    4.0155 C   0  0  0  0  0
    9.4372    4.9601    3.0799 C   0  0  0  0  0
    8.7066    3.8497    3.5108 C   0  0  0  0  0
    8.5751    3.5840    4.8800 C   0  0  0  0  0
    9.5982    5.3192    1.7596 O   0  0  0  0  0
    8.5916    4.9869    0.8629 C   0  0  0  0  0
    7.3826    5.5571    0.8511 C   0  0  0  0  0
    6.4245    5.0842   -0.1516 C   0  0  0  0  0
    6.6410    4.1527   -1.0196 N   0  0  0  0  0
    7.8930    3.5704   -1.0176 N   0  0  0  0  0
    8.9369    3.9978   -0.2012 C   0  0  0  0  0
   10.0973    3.6038   -0.3042 O   0  0  0  0  0
    8.1037    2.4823   -1.9826 C   0  0  0  0  0
    7.5133    1.1526   -1.5092 C   0  0  0  0  0
    8.3199    0.2420   -0.7409 C   0  0  0  0  0
    9.6891    0.4320   -0.4234 C   0  0  0  0  0
   10.4204   -0.4789    0.3451 C   0  0  0  0  0
    9.8095   -1.6258    0.8202 C   0  0  0  0  0
    8.4729   -1.8601    0.5151 C   0  0  0  0  0
    7.7303   -0.9491   -0.2580 C   0  0  0  0  0
    6.3954   -1.2377   -0.5509 C   0  0  0  0  0
    5.6032   -0.3793   -1.3171 C   0  0  0  0  0
    4.2714   -0.7396   -1.5899 C   0  0  0  0  0
    3.4427    0.0825   -2.3464 C   0  0  0  0  0
    3.9379    1.2804   -2.8337 C   0  0  0  0  0
    5.2606    1.6483   -2.5655 C   0  0  0  0  0
    6.1411    0.8342   -1.8055 C   0  0  0  0  0
    6.8569    6.7901    1.9209 Cl  0  0  0  0  0
    8.3227    3.2873    8.7756 H   0  0  0  0  0
    8.6639    2.2520    7.3839 H   0  0  0  0  0
    7.2534    3.3816    7.3712 H   0  0  0  0  0
   10.4434    6.1404    6.1047 H   0  0  0  0  0
   10.6709    6.6200    3.6881 H   0  0  0  0  0
    8.2377    3.1711    2.8037 H   0  0  0  0  0
    7.9927    2.7177    5.1763 H   0  0  0  0  0
    5.4329    5.5661   -0.1416 H   0  0  0  0  0
    9.1692    2.3782   -2.2078 H   0  0  0  0  0
    7.6742    2.7889   -2.9426 H   0  0  0  0  0
   10.2367    1.2994   -0.7776 H   0  0  0  0  0
   11.4670   -0.2813    0.5642 H   0  0  0  0  0
   10.3701   -2.3385    1.4180 H   0  0  0  0  0
    8.0100   -2.7716    0.8877 H   0  0  0  0  0
    5.9610   -2.1638   -0.1762 H   0  0  0  0  0
    3.8662   -1.6762   -1.2118 H   0  0  0  0  0
    2.4172   -0.2123   -2.5499 H   0  0  0  0  0
    3.3015    1.9361   -3.4220 H   0  0  0  0  0
    5.5873    2.6048   -2.9643 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  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 36  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 32  1  0  0  0
 12 13  2  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 17 42  1  0  0  0
 18 31  1  0  0  0
 18 19  2  0  0  0
 19 24  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 22 23  2  0  0  0
 22 45  1  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 47  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 48  1  0  0  0
 28 29  2  0  0  0
 28 49  1  0  0  0
 29 30  1  0  0  0
 29 50  1  0  0  0
 30 31  2  0  0  0
 30 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2314318

>  <PubChem CID>
50904464

>  <Formula>
C26H19ClN2O3

>  <Molecular Weight>
442.899000

>  <IUPAC Name>
2-(anthracen-9-ylmethyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC=C(C=C1)OC2=C(C=NN(C2=O)CC3=C4C=CC=CC4=CC5=CC=CC=C53)Cl

>  <Isomeric SMILES>
COC1=CC=C(C=C1)OC2=C(C=NN(C2=O)CC3=C4C=CC=CC4=CC5=CC=CC=C53)Cl

>  <InChI Std. ID>
InChI=1S/C26H19ClN2O3/c1-31-19-10-12-20(13-11-19)32-25-24(27)15-28-29(26(25)30)16-23-21-8-4-2-6-17(21)14-18-7-3-5-9-22(18)23/h2-15H,16H2,1H3

>  <InChI Key>
FLPSTPONVRFOSK-UHFFFAOYSA-N

