
 CHEMBL2314322

 45 48  0  0  0  0  0  0  0  0999 V2000
    0.3148    5.6296   -3.0280 C   0  0  0  0  0
    0.6815    6.3607   -1.8634 O   0  0  0  0  0
    1.9406    6.1396   -1.3792 C   0  0  0  0  0
    2.1668    6.6158   -0.0867 C   0  0  0  0  0
    3.4127    6.4517    0.5236 C   0  0  0  0  0
    4.4510    5.8243   -0.1659 C   0  0  0  0  0
    4.2295    5.3441   -1.4591 C   0  0  0  0  0
    2.9789    5.5063   -2.0651 C   0  0  0  0  0
    5.6426    5.7193    0.5170 O   0  0  0  0  0
    6.7964    5.5023   -0.2217 C   0  0  0  0  0
    7.5002    6.4959   -0.7718 C   0  0  0  0  0
    8.6822    6.1319   -1.5562 C   0  0  0  0  0
    9.1142    4.9303   -1.7540 N   0  0  0  0  0
    8.4013    3.9069   -1.1642 N   0  0  0  0  0
    7.2791    4.0987   -0.3618 C   0  0  0  0  0
    6.6731    3.1829    0.1938 O   0  0  0  0  0
    8.8560    2.5456   -1.4465 C   0  0  0  0  0
    8.2159    1.9731   -2.7011 C   0  0  0  0  0
    6.9830    1.3043   -2.5530 C   0  0  0  0  0
    6.3378    0.7480   -3.6506 C   0  0  0  0  0
    6.9155    0.8532   -4.9063 C   0  0  0  0  0
    8.1341    1.5171   -5.1061 C   0  0  0  0  0
    8.6926    1.6056   -6.3941 C   0  0  0  0  0
    9.8975    2.2692   -6.6122 C   0  0  0  0  0
   10.5564    2.8590   -5.5432 C   0  0  0  0  0
   10.0158    2.7776   -4.2569 C   0  0  0  0  0
    8.8000    2.1010   -3.9961 C   0  0  0  0  0
    6.2711    0.3010   -5.9483 F   0  0  0  0  0
    7.0995    8.1593   -0.6601 Cl  0  0  0  0  0
   -0.7415    5.8308   -3.2302 H   0  0  0  0  0
    0.4250    4.5513   -2.8684 H   0  0  0  0  0
    0.8883    5.9605   -3.9000 H   0  0  0  0  0
    1.3645    7.1104    0.4544 H   0  0  0  0  0
    3.5712    6.8180    1.5344 H   0  0  0  0  0
    5.0018    4.8278   -2.0186 H   0  0  0  0  0
    2.8495    5.1320   -3.0751 H   0  0  0  0  0
    9.2368    6.9654   -2.0193 H   0  0  0  0  0
    8.6176    1.8987   -0.5925 H   0  0  0  0  0
    9.9494    2.5387   -1.5091 H   0  0  0  0  0
    6.5211    1.2140   -1.5708 H   0  0  0  0  0
    5.3907    0.2316   -3.5349 H   0  0  0  0  0
    8.1823    1.1505   -7.2425 H   0  0  0  0  0
   10.3152    2.3272   -7.6134 H   0  0  0  0  0
   11.4929    3.3864   -5.7039 H   0  0  0  0  0
   10.5636    3.2679   -3.4557 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 10  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 29  1  0  0  0
 12 13  2  0  0  0
 12 37  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 38  1  0  0  0
 17 39  1  0  0  0
 18 19  2  0  0  0
 18 27  1  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 20 21  2  0  0  0
 20 41  1  0  0  0
 21 22  1  0  0  0
 21 28  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 42  1  0  0  0
 24 25  2  0  0  0
 24 43  1  0  0  0
 25 26  1  0  0  0
 25 44  1  0  0  0
 26 27  2  0  0  0
 26 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2314322

>  <PubChem CID>
50904481

>  <Formula>
C22H16ClFN2O3

>  <Molecular Weight>
410.829000

>  <IUPAC Name>
5-chloro-2-[(4-fluoronaphthalen-1-yl)methyl]-4-(4-methoxyphenoxy)pyridazin-3-one

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=C(C=C1)OC2=C(C=NN(C2=O)CC3=CC=C(C4=CC=CC=C34)F)Cl

>  <Isomeric SMILES>
COC1=CC=C(C=C1)OC2=C(C=NN(C2=O)CC3=CC=C(C4=CC=CC=C34)F)Cl

>  <InChI Std. ID>
InChI=1S/C22H16ClFN2O3/c1-28-15-7-9-16(10-8-15)29-21-19(23)12-25-26(22(21)27)13-14-6-11-20(24)18-5-3-2-4-17(14)18/h2-12H,13H2,1H3

>  <InChI Key>
BHDRWJOOYIXFSS-UHFFFAOYSA-N

