
 CHEMBL1987120

 46 49  0  0  0  0  0  0  0  0999 V2000
    8.4373    7.0324    6.0420 C   0  0  0  0  0
    8.1359    7.9053    4.9612 O   0  0  0  0  0
    7.5368    7.3521    3.8642 C   0  0  0  0  0
    7.2033    6.0074    3.6972 C   0  0  0  0  0
    6.5987    5.5725    2.5103 C   0  0  0  0  0
    6.3208    6.4801    1.4832 C   0  0  0  0  0
    6.6394    7.8293    1.6603 C   0  0  0  0  0
    7.2497    8.2579    2.8410 C   0  0  0  0  0
    5.5468    5.9018   -0.0502 S   0  0  0  0  0
    4.9856    7.1357   -0.6925 O   0  0  0  0  0
    7.0198    5.4214   -0.9418 C   0  0  0  0  0
    7.7384    6.2427   -1.7133 C   0  0  0  0  0
    8.9473    5.6803   -2.3329 C   0  0  0  0  0
    9.3607    4.4627   -2.2257 N   0  0  0  0  0
    8.5953    3.6099   -1.4631 N   0  0  0  0  0
    7.4803    4.0149   -0.7388 C   0  0  0  0  0
    6.8656    3.2713    0.0267 O   0  0  0  0  0
    9.0407    2.2135   -1.4209 C   0  0  0  0  0
    8.9066    1.5222   -2.7680 C   0  0  0  0  0
   10.0142    1.5785   -3.6377 C   0  0  0  0  0
    9.9672    0.9974   -4.8991 C   0  0  0  0  0
    8.8088    0.3526   -5.3178 C   0  0  0  0  0
    7.6825    0.2827   -4.4857 C   0  0  0  0  0
    6.5235   -0.3684   -4.9396 C   0  0  0  0  0
    5.3865   -0.4521   -4.1391 C   0  0  0  0  0
    5.3954    0.1155   -2.8733 C   0  0  0  0  0
    6.5415    0.7655   -2.4071 C   0  0  0  0  0
    7.7132    0.8702   -3.1930 C   0  0  0  0  0
    7.4690    7.9046   -2.0473 Cl  0  0  0  0  0
    8.9180    7.6256    6.8260 H   0  0  0  0  0
    9.1423    6.2526    5.7360 H   0  0  0  0  0
    7.5248    6.5985    6.4637 H   0  0  0  0  0
    7.3973    5.2709    4.4702 H   0  0  0  0  0
    6.3436    4.5198    2.4023 H   0  0  0  0  0
    6.4129    8.5588    0.8854 H   0  0  0  0  0
    7.4980    9.3096    2.9660 H   0  0  0  0  0
    9.5488    6.3750   -2.9433 H   0  0  0  0  0
    8.5137    1.6508   -0.6439 H   0  0  0  0  0
   10.0926    2.2181   -1.1061 H   0  0  0  0  0
   10.9205    2.0990   -3.3323 H   0  0  0  0  0
   10.8289    1.0540   -5.5586 H   0  0  0  0  0
    8.7895   -0.0934   -6.3099 H   0  0  0  0  0
    6.4977   -0.8186   -5.9299 H   0  0  0  0  0
    4.4981   -0.9590   -4.5059 H   0  0  0  0  0
    4.5131    0.0538   -2.2413 H   0  0  0  0  0
    6.4965    1.1879   -1.4074 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  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 33  1  0  0  0
  5  6  2  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 35  1  0  0  0
  8 36  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 29  1  0  0  0
 13 14  2  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 18 39  1  0  0  0
 19 20  2  0  0  0
 19 28  1  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 21 22  2  0  0  0
 21 41  1  0  0  0
 22 23  1  0  0  0
 22 42  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 43  1  0  0  0
 25 26  2  0  0  0
 25 44  1  0  0  0
 26 27  1  0  0  0
 26 45  1  0  0  0
 27 28  2  0  0  0
 27 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1987120

>  <PubChem CID>
53234148

>  <Formula>
C22H17ClN2O3S

>  <Molecular Weight>
424.899000

>  <IUPAC Name>
5-chloro-4-(4-methoxyphenyl)sulfinyl-2-(naphthalen-1-ylmethyl)pyridazin-3-one

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=C(C=C1)S(=O)C2=C(C=NN(C2=O)CC3=CC=CC4=CC=CC=C43)Cl

>  <Isomeric SMILES>
COC1=CC=C(C=C1)S(=O)C2=C(C=NN(C2=O)CC3=CC=CC4=CC=CC=C43)Cl

>  <InChI Std. ID>
InChI=1S/C22H17ClN2O3S/c1-28-17-9-11-18(12-10-17)29(27)21-20(23)13-24-25(22(21)26)14-16-7-4-6-15-5-2-3-8-19(15)16/h2-13H,14H2,1H3

>  <InChI Key>
BKUNIFXFINDIKU-UHFFFAOYSA-N

