
 CHEMBL560780

 48 50  0  0  0  0  0  0  0  0999 V2000
    0.7290   -1.4286    1.4097 C   0  0  0  0  0
    2.1565   -1.1844    0.9941 C   0  0  0  0  0
    2.4469   -0.0653    0.4117 N   0  0  0  0  0
    3.7514    0.1262    0.0105 N   0  0  0  0  0
    4.7860   -0.7751    0.2471 C   0  0  0  0  0
    5.9534   -0.5719   -0.0768 O   0  0  0  0  0
    4.4109   -2.0421    0.9378 C   0  0  0  0  0
    3.1395   -2.2355    1.3088 C   0  0  0  0  0
    5.5052   -3.0333    1.2273 C   0  0  0  0  0
    5.6555   -4.0920    0.1565 C   0  0  0  0  0
    6.5073   -3.8797   -0.9415 C   0  0  0  0  0
    6.6481   -4.8571   -1.9301 C   0  0  0  0  0
    5.9090   -6.0377   -1.8393 C   0  0  0  0  0
    5.0585   -6.2594   -0.7576 C   0  0  0  0  0
    4.9337   -5.2920    0.2382 C   0  0  0  0  0
    7.4524   -4.7679   -3.0333 O   0  0  0  0  0
    8.5014   -3.8089   -2.9692 C   0  0  0  0  0
    4.0118    1.3343   -0.7758 C   0  0  0  0  0
    4.1806    2.6114    0.0506 C   0  0  0  0  0
    4.6810    3.6121   -0.4613 O   0  0  0  0  0
    3.6229    2.5444    1.3149 N   0  0  0  0  0
    3.5492    3.5658    2.2813 C   0  0  0  0  0
    3.9039    4.8949    2.0360 C   0  0  0  0  0
    3.8178    5.8578    3.0488 C   0  0  0  0  0
    3.3818    5.4916    4.3188 C   0  0  0  0  0
    3.0142    4.1727    4.5783 C   0  0  0  0  0
    3.0899    3.2168    3.5577 C   0  0  0  0  0
    3.2841    6.9134    5.8300 I   0  0  0  0  0
    0.4602   -2.4773    1.2527 H   0  0  0  0  0
    0.0505   -0.8040    0.8213 H   0  0  0  0  0
    0.6147   -1.1797    2.4683 H   0  0  0  0  0
    2.8048   -3.1287    1.8198 H   0  0  0  0  0
    5.3051   -3.5314    2.1865 H   0  0  0  0  0
    6.4667   -2.5290    1.3860 H   0  0  0  0  0
    7.0459   -2.9380   -1.0074 H   0  0  0  0  0
    6.0077   -6.7945   -2.6136 H   0  0  0  0  0
    4.4984   -7.1886   -0.6923 H   0  0  0  0  0
    4.2715   -5.4842    1.0788 H   0  0  0  0  0
    9.1492   -3.9657   -3.8371 H   0  0  0  0  0
    9.1118   -3.9465   -2.0697 H   0  0  0  0  0
    8.1066   -2.7898   -3.0280 H   0  0  0  0  0
    3.1711    1.4837   -1.4626 H   0  0  0  0  0
    4.9212    1.1983   -1.3703 H   0  0  0  0  0
    3.2372    1.6341    1.5555 H   0  0  0  0  0
    4.2425    5.2237    1.0583 H   0  0  0  0  0
    4.0989    6.8837    2.8242 H   0  0  0  0  0
    2.6744    3.8727    5.5651 H   0  0  0  0  0
    2.8040    2.1929    3.7826 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  8  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 18  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 32  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
  9 34  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 14 15  2  0  0  0
 14 37  1  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 17 39  1  0  0  0
 17 40  1  0  0  0
 17 41  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
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 24 25  2  0  0  0
 24 46  1  0  0  0
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 27 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL560780

>  <PubChem CID>
44233644

>  <Formula>
C21H20IN3O3

>  <Molecular Weight>
489.313000

>  <IUPAC Name>
N-(4-iodophenyl)-2-[5-[(3-methoxyphenyl)methyl]-3-methyl-6-oxopyridazin-1-yl]acetamide

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=NN(C(=O)C(=C1)CC2=CC(=CC=C2)OC)CC(=O)NC3=CC=C(C=C3)I

>  <Isomeric SMILES>
CC1=NN(C(=O)C(=C1)CC2=CC(=CC=C2)OC)CC(=O)NC3=CC=C(C=C3)I

>  <InChI Std. ID>
InChI=1S/C21H20IN3O3/c1-14-10-16(11-15-4-3-5-19(12-15)28-2)21(27)25(24-14)13-20(26)23-18-8-6-17(22)7-9-18/h3-10,12H,11,13H2,1-2H3,(H,23,26)

>  <InChI Key>
CRXUEUHJLRJWGE-UHFFFAOYSA-N

