
 CHEMBL1997793

 54 57  0  0  0  0  0  0  0  0999 V2000
    3.1357    4.6479    0.1616 C   0  0  0  0  0
    4.0373    5.0881   -0.9780 C   0  0  0  0  0
    5.2373    5.6693   -0.4653 O   0  0  0  0  0
    6.2633    4.8297   -0.1359 C   0  0  0  0  0
    7.0942    5.2792    0.8929 C   0  0  0  0  0
    8.2074    4.5323    1.2871 C   0  0  0  0  0
    8.5127    3.3364    0.6380 C   0  0  0  0  0
    7.6809    2.8838   -0.3913 C   0  0  0  0  0
    6.5638    3.6316   -0.7789 C   0  0  0  0  0
    9.6789    2.7228    1.0482 O   0  0  0  0  0
   10.1676    1.6762    0.2869 C   0  0  0  0  0
   11.1877    1.8036   -0.5697 C   0  0  0  0  0
   11.5228    0.6382   -1.3860 C   0  0  0  0  0
   10.8919   -0.4904   -1.3818 N   0  0  0  0  0
    9.8579   -0.6275   -0.4781 N   0  0  0  0  0
    9.5288    0.3362    0.4657 C   0  0  0  0  0
    8.7283    0.1591    1.3814 O   0  0  0  0  0
    9.1248   -1.8945   -0.5111 C   0  0  0  0  0
    8.0862   -1.9299   -1.6217 C   0  0  0  0  0
    8.5317   -2.3087   -2.9039 C   0  0  0  0  0
    7.6537   -2.3764   -3.9791 C   0  0  0  0  0
    6.3126   -2.0594   -3.7951 C   0  0  0  0  0
    5.8317   -1.6630   -2.5397 C   0  0  0  0  0
    4.4711   -1.3445   -2.3886 C   0  0  0  0  0
    3.9587   -0.9428   -1.1578 C   0  0  0  0  0
    4.8030   -0.8567   -0.0614 C   0  0  0  0  0
    6.1571   -1.1782   -0.1948 C   0  0  0  0  0
    6.7146   -1.5874   -1.4289 C   0  0  0  0  0
   12.0599    3.2681   -0.7647 S   0  0  0  0  0
   12.2185    3.9454    0.5087 O   0  0  0  0  0
   13.2381    2.9973   -1.5705 O   0  0  0  0  0
   10.9962    4.2646   -1.7751 C   0  0  0  0  0
    2.2016    4.2292   -0.2234 H   0  0  0  0  0
    2.8981    5.4985    0.8093 H   0  0  0  0  0
    3.6263    3.8959    0.7874 H   0  0  0  0  0
    3.5277    5.8745   -1.5459 H   0  0  0  0  0
    4.2111    4.2748   -1.6871 H   0  0  0  0  0
    6.8726    6.2190    1.3929 H   0  0  0  0  0
    8.8463    4.8976    2.0881 H   0  0  0  0  0
    7.8660    1.9562   -0.9240 H   0  0  0  0  0
    5.9712    3.2554   -1.6055 H   0  0  0  0  0
   12.3632    0.7508   -2.0906 H   0  0  0  0  0
    8.6705   -2.1041    0.4618 H   0  0  0  0  0
    9.8550   -2.7002   -0.6642 H   0  0  0  0  0
    9.5808   -2.5532   -3.0648 H   0  0  0  0  0
    8.0134   -2.6776   -4.9593 H   0  0  0  0  0
    5.6397   -2.1241   -4.6479 H   0  0  0  0  0
    3.7930   -1.4116   -3.2370 H   0  0  0  0  0
    2.9038   -0.7036   -1.0560 H   0  0  0  0  0
    4.4157   -0.5454    0.9058 H   0  0  0  0  0
    6.7668   -1.1018    0.7009 H   0  0  0  0  0
   10.6979    3.6943   -2.6570 H   0  0  0  0  0
   11.5601    5.1478   -2.0854 H   0  0  0  0  0
   10.1268    4.5830   -1.2037 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
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  7  2  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 40  1  0  0  0
  9 41  1  0  0  0
 10 11  1  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 42  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 43  1  0  0  0
 18 44  1  0  0  0
 19 20  2  0  0  0
 19 28  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 21 22  2  0  0  0
 21 46  1  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
 25 26  2  0  0  0
 25 49  1  0  0  0
 26 27  1  0  0  0
 26 50  1  0  0  0
 27 28  2  0  0  0
 27 51  1  0  0  0
 29 32  1  0  0  0
 29 31  2  0  0  0
 29 30  2  0  0  0
 32 52  1  0  0  0
 32 53  1  0  0  0
 32 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1997793

>  <PubChem CID>
53230266

>  <Formula>
C24H22N2O5S

>  <Molecular Weight>
450.509000

>  <IUPAC Name>
4-(4-ethoxyphenoxy)-5-methylsulfonyl-2-(naphthalen-1-ylmethyl)pyridazin-3-one

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOC1=CC=C(C=C1)OC2=C(C=NN(C2=O)CC3=CC=CC4=CC=CC=C43)S(=O)(=O)C

>  <Isomeric SMILES>
CCOC1=CC=C(C=C1)OC2=C(C=NN(C2=O)CC3=CC=CC4=CC=CC=C43)S(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C24H22N2O5S/c1-3-30-19-11-13-20(14-12-19)31-23-22(32(2,28)29)15-25-26(24(23)27)16-18-9-6-8-17-7-4-5-10-21(17)18/h4-15H,3,16H2,1-2H3

>  <InChI Key>
FHKKBMRSYQABSU-UHFFFAOYSA-N

