
 CHEMBL2314312

 45 47  0  0  0  0  0  0  0  0999 V2000
    3.0379   -2.0990    2.5077 C   0  0  0  0  0
    4.0602   -1.6023    1.5226 C   0  0  0  0  0
    3.6986   -0.8261    0.4039 C   0  0  0  0  0
    4.6976   -0.3902   -0.4827 C   0  0  0  0  0
    6.0503   -0.6935   -0.2640 C   0  0  0  0  0
    6.3996   -1.4303    0.8713 C   0  0  0  0  0
    5.4164   -1.8808    1.7518 C   0  0  0  0  0
    7.1210   -0.1781   -1.2012 C   0  0  0  0  0
    7.5661    1.1543   -0.8041 N   0  0  0  0  0
    6.9004    2.2650   -1.3112 C   0  0  0  0  0
    6.1028    2.2026   -2.2464 O   0  0  0  0  0
    7.1829    3.5706   -0.6312 C   0  0  0  0  0
    8.1981    3.6365    0.2303 C   0  0  0  0  0
    8.8992    2.3905    0.5587 C   0  0  0  0  0
    8.5981    1.2172    0.1098 N   0  0  0  0  0
    8.6752    5.0598    1.0600 Cl  0  0  0  0  0
    6.4099    4.6917   -0.9246 O   0  0  0  0  0
    5.0399    4.5582   -0.8857 C   0  0  0  0  0
    4.3140    5.2759   -1.8327 C   0  0  0  0  0
    2.9220    5.1720   -1.8645 C   0  0  0  0  0
    2.2455    4.3719   -0.9388 C   0  0  0  0  0
    2.9753    3.6730    0.0234 C   0  0  0  0  0
    4.3701    3.7749    0.0593 C   0  0  0  0  0
    0.8868    4.3450   -1.0888 O   0  0  0  0  0
    0.1405    3.7822   -0.0164 C   0  0  0  0  0
    2.2627   -0.4777    0.1183 C   0  0  0  0  0
    2.1724   -2.5265    1.9913 H   0  0  0  0  0
    2.7083   -1.2787    3.1521 H   0  0  0  0  0
    3.4500   -2.8900    3.1431 H   0  0  0  0  0
    4.4209    0.2052   -1.3538 H   0  0  0  0  0
    7.4448   -1.6497    1.0803 H   0  0  0  0  0
    5.7184   -2.4546    2.6256 H   0  0  0  0  0
    6.7363   -0.1581   -2.2275 H   0  0  0  0  0
    7.9862   -0.8532   -1.2061 H   0  0  0  0  0
    9.7321    2.4761    1.2782 H   0  0  0  0  0
    4.8271    5.8960   -2.5611 H   0  0  0  0  0
    2.3589    5.7159   -2.6185 H   0  0  0  0  0
    2.4941    3.0284    0.7506 H   0  0  0  0  0
    4.9119    3.2231    0.8214 H   0  0  0  0  0
   -0.9215    3.9002   -0.2513 H   0  0  0  0  0
    0.3372    4.3147    0.9199 H   0  0  0  0  0
    0.3391    2.7112    0.0880 H   0  0  0  0  0
    2.1815    0.2696   -0.6779 H   0  0  0  0  0
    1.7851   -0.0524    1.0073 H   0  0  0  0  0
    1.7146   -1.3705   -0.1981 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  4  5  2  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 31  1  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  8 34  1  0  0  0
  9 15  1  0  0  0
  9 10  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 35  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 36  1  0  0  0
 20 21  2  0  0  0
 20 37  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 38  1  0  0  0
 23 39  1  0  0  0
 24 25  1  0  0  0
 25 40  1  0  0  0
 25 41  1  0  0  0
 25 42  1  0  0  0
 26 43  1  0  0  0
 26 44  1  0  0  0
 26 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2314312

>  <PubChem CID>
50904459

>  <Formula>
C20H19ClN2O3

>  <Molecular Weight>
370.833000

>  <IUPAC Name>
5-chloro-2-[(3,4-dimethylphenyl)methyl]-4-(4-methoxyphenoxy)pyridazin-3-one

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C=C(C=C1)CN2C(=O)C(=C(C=N2)Cl)OC3=CC=C(C=C3)OC)C

>  <Isomeric SMILES>
CC1=C(C=C(C=C1)CN2C(=O)C(=C(C=N2)Cl)OC3=CC=C(C=C3)OC)C

>  <InChI Std. ID>
InChI=1S/C20H19ClN2O3/c1-13-4-5-15(10-14(13)2)12-23-20(24)19(18(21)11-22-23)26-17-8-6-16(25-3)7-9-17/h4-11H,12H2,1-3H3

>  <InChI Key>
DQWOWXWXWBFQPV-UHFFFAOYSA-N

