
 CHEMBL1981304

 46 49  0  0  0  0  0  0  0  0999 V2000
   11.3187    6.8162    7.3472 C   0  0  0  0  0
   11.6977    6.3532    6.0567 O   0  0  0  0  0
   10.9001    6.7264    5.0100 C   0  0  0  0  0
   11.3421    6.3007    3.7546 C   0  0  0  0  0
   10.6282    6.6218    2.5956 C   0  0  0  0  0
    9.4447    7.3544    2.6939 C   0  0  0  0  0
    9.0065    7.7913    3.9443 C   0  0  0  0  0
    9.7274    7.4762    5.1004 C   0  0  0  0  0
    8.6717    7.7474    1.6245 O   0  0  0  0  0
    8.7035    7.0071    0.4478 C   0  0  0  0  0
    8.9048    7.6032   -0.7290 C   0  0  0  0  0
    8.9535    6.7575   -1.9226 C   0  0  0  0  0
    8.8495    5.4725   -1.9306 N   0  0  0  0  0
    8.6174    4.8502   -0.7221 N   0  0  0  0  0
    8.4217    5.5365    0.4744 C   0  0  0  0  0
    8.0594    4.9906    1.5171 O   0  0  0  0  0
    8.5845    3.3847   -0.7353 C   0  0  0  0  0
    9.9718    2.7936   -0.5325 C   0  0  0  0  0
   10.3917    2.6967    0.8203 C   0  0  0  0  0
   11.6605    2.2455    1.1740 C   0  0  0  0  0
   12.5504    1.8734    0.1826 C   0  0  0  0  0
   12.1696    1.9523   -1.1591 C   0  0  0  0  0
   10.8875    2.4101   -1.5458 C   0  0  0  0  0
   10.5918    2.4628   -2.9510 N   0  0  0  0  0
   11.4486    2.1922   -4.0090 C   0  0  0  0  0
   10.7597    2.4269   -5.1761 C   0  0  0  0  0
    9.4837    2.7983   -4.7493 C   0  0  0  0  0
    9.3632    2.7715   -3.4268 N   0  0  0  0  0
    9.1790    9.2831   -0.9341 Cl  0  0  0  0  0
   12.0728    6.4707    8.0612 H   0  0  0  0  0
   10.3548    6.3940    7.6495 H   0  0  0  0  0
   11.3019    7.9104    7.3866 H   0  0  0  0  0
   12.2551    5.7147    3.6779 H   0  0  0  0  0
   11.0151    6.2831    1.6399 H   0  0  0  0  0
    8.0925    8.3750    4.0233 H   0  0  0  0  0
    9.3425    7.8286    6.0512 H   0  0  0  0  0
    9.1156    7.2742   -2.8828 H   0  0  0  0  0
    8.0586    3.0319   -1.6215 H   0  0  0  0  0
    7.9430    3.0408    0.0873 H   0  0  0  0  0
    9.7150    2.9935    1.6226 H   0  0  0  0  0
   11.9466    2.1920    2.2213 H   0  0  0  0  0
   13.5433    1.5187    0.4472 H   0  0  0  0  0
   12.9141    1.6364   -1.8832 H   0  0  0  0  0
   12.4700    1.8832   -3.8643 H   0  0  0  0  0
   11.1337    2.3400   -6.1857 H   0  0  0  0  0
    8.6253    3.0799   -5.3477 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 23  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 42  1  0  0  0
 22 23  2  0  0  0
 22 43  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 28  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>
CHEMBL1981304

>  <PubChem CID>
53338905

>  <Formula>
C21H17ClN4O3

>  <Molecular Weight>
408.842000

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

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=C(C=C1)OC2=C(C=NN(C2=O)CC3=CC=CC=C3N4C=CC=N4)Cl

>  <Isomeric SMILES>
COC1=CC=C(C=C1)OC2=C(C=NN(C2=O)CC3=CC=CC=C3N4C=CC=N4)Cl

>  <InChI Std. ID>
InChI=1S/C21H17ClN4O3/c1-28-16-7-9-17(10-8-16)29-20-18(22)13-24-26(21(20)27)14-15-5-2-3-6-19(15)25-12-4-11-23-25/h2-13H,14H2,1H3

>  <InChI Key>
AJCYLVWAVMALMD-UHFFFAOYSA-N

