
 CHEMBL2207522

 39 41  0  0  0  0  0  0  0  0999 V2000
    1.9598    9.7459   -3.1324 C   0  0  0  0  0
    2.0145    9.3667   -1.7631 O   0  0  0  0  0
    2.8844    8.3628   -1.4388 C   0  0  0  0  0
    2.7083    7.8270   -0.1617 C   0  0  0  0  0
    3.5299    6.7950    0.2943 C   0  0  0  0  0
    4.5514    6.3055   -0.5192 C   0  0  0  0  0
    4.7275    6.8277   -1.8019 C   0  0  0  0  0
    3.8986    7.8618   -2.2569 C   0  0  0  0  0
    5.3052    5.2859    0.0146 O   0  0  0  0  0
    6.6273    5.1455   -0.3898 C   0  0  0  0  0
    7.5944    6.0038   -0.0566 C   0  0  0  0  0
    8.9470    5.6899   -0.5086 C   0  0  0  0  0
    9.3023    4.6231   -1.1399 N   0  0  0  0  0
    8.3283    3.6825   -1.4307 N   0  0  0  0  0
    6.9697    3.8828   -1.1250 C   0  0  0  0  0
    6.0409    3.1250   -1.4034 O   0  0  0  0  0
    8.8577    2.4926   -2.0582 C   0  0  0  0  0
    8.0665    1.3923   -2.4170 C   0  0  0  0  0
    8.6236    0.2405   -2.9960 C   0  0  0  0  0
    9.9977    0.1493   -3.2363 C   0  0  0  0  0
   10.8018    1.2396   -2.8934 C   0  0  0  0  0
   10.2393    2.3867   -2.3171 C   0  0  0  0  0
   10.6126   -1.0873   -3.8421 C   0  0  0  0  0
   11.2556   -0.8290   -5.0148 F   0  0  0  0  0
   11.5418   -1.6592   -3.0263 F   0  0  0  0  0
    9.7090   -2.0679   -4.1209 F   0  0  0  0  0
    7.3880    7.4310    0.8715 Cl  0  0  0  0  0
    1.1530   10.4768   -3.2442 H   0  0  0  0  0
    1.7238    8.8882   -3.7713 H   0  0  0  0  0
    2.8911   10.2283   -3.4454 H   0  0  0  0  0
    1.9178    8.2096    0.4793 H   0  0  0  0  0
    3.3736    6.3795    1.2860 H   0  0  0  0  0
    5.4893    6.4385   -2.4707 H   0  0  0  0  0
    4.0724    8.2542   -3.2536 H   0  0  0  0  0
    9.7233    6.4384   -0.2770 H   0  0  0  0  0
    6.9936    1.3745   -2.2575 H   0  0  0  0  0
    7.9644   -0.5891   -3.2510 H   0  0  0  0  0
   11.8767    1.2047   -3.0664 H   0  0  0  0  0
   10.9154    3.2014   -2.0656 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  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 31  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8 34  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 27  1  0  0  0
 12 13  2  0  0  0
 12 35  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  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 36  1  0  0  0
 19 20  2  0  0  0
 19 37  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 38  1  0  0  0
 22 39  1  0  0  0
 23 26  1  0  0  0
 23 25  1  0  0  0
 23 24  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2207522

>  <PubChem CID>
50904422

>  <Formula>
C18H12ClF3N2O3

>  <Molecular Weight>
396.750000

>  <IUPAC Name>
5-chloro-4-(4-methoxyphenoxy)-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC=C(C=C1)OC2=C(C=NN(C2=O)C3=CC=C(C=C3)C(F)(F)F)Cl

>  <Isomeric SMILES>
COC1=CC=C(C=C1)OC2=C(C=NN(C2=O)C3=CC=C(C=C3)C(F)(F)F)Cl

>  <InChI Std. ID>
InChI=1S/C18H12ClF3N2O3/c1-26-13-6-8-14(9-7-13)27-16-15(19)10-23-24(17(16)25)12-4-2-11(3-5-12)18(20,21)22/h2-10H,1H3

>  <InChI Key>
CVBXDQFVFYFZFP-UHFFFAOYSA-N

