
 CHEMBL2391442

 52 54  0  0  0  0  0  0  0  0999 V2000
    1.2311    0.7176   -0.5058 C   0  0  0  0  0
    2.6128    0.4199    0.0189 C   0  0  0  0  0
    3.4424    1.4065    0.1456 N   0  0  0  0  0
    4.6863    1.1275    0.6699 N   0  0  0  0  0
    5.1256   -0.1444    1.0232 C   0  0  0  0  0
    6.2569   -0.3810    1.4410 O   0  0  0  0  0
    4.1439   -1.2515    0.8479 C   0  0  0  0  0
    2.9285   -0.9794    0.3575 C   0  0  0  0  0
    4.6062   -2.6459    1.1654 C   0  0  0  0  0
    4.3717   -3.0540    2.6030 C   0  0  0  0  0
    3.1628   -3.6621    2.9817 C   0  0  0  0  0
    2.9564   -4.0592    4.3027 C   0  0  0  0  0
    3.9691   -3.8669    5.2430 C   0  0  0  0  0
    5.1702   -3.2477    4.8915 C   0  0  0  0  0
    5.3643   -2.8346    3.5730 C   0  0  0  0  0
    6.0650   -3.1134    5.9175 O   0  0  0  0  0
    7.2986   -2.4730    5.6163 C   0  0  0  0  0
    1.8306   -4.6729    4.7802 O   0  0  0  0  0
    0.6404   -4.4748    4.0277 C   0  0  0  0  0
    5.5935    2.2639    0.8404 C   0  0  0  0  0
    6.4224    2.5490   -0.4158 C   0  0  0  0  0
    7.4789    3.1733   -0.3373 O   0  0  0  0  0
    5.7749    2.1947   -1.5887 N   0  0  0  0  0
    6.2217    2.3657   -2.9123 C   0  0  0  0  0
    7.4771    2.8753   -3.2511 C   0  0  0  0  0
    7.8471    3.0266   -4.5931 C   0  0  0  0  0
    6.9607    2.6638   -5.6033 C   0  0  0  0  0
    5.7088    2.1451   -5.2813 C   0  0  0  0  0
    5.3437    1.9951   -3.9391 C   0  0  0  0  0
    7.5058    2.8993   -7.5937 I   0  0  0  0  0
    0.7021   -0.1974   -0.7840 H   0  0  0  0  0
    1.3050    1.3616   -1.3871 H   0  0  0  0  0
    0.6601    1.2378    0.2687 H   0  0  0  0  0
    2.1798   -1.7429    0.1924 H   0  0  0  0  0
    5.6670   -2.7729    0.9128 H   0  0  0  0  0
    4.0920   -3.3637    0.5112 H   0  0  0  0  0
    2.4064   -3.8415    2.2251 H   0  0  0  0  0
    3.8175   -4.1956    6.2685 H   0  0  0  0  0
    6.2878   -2.3491    3.2684 H   0  0  0  0  0
    7.9016   -2.4651    6.5296 H   0  0  0  0  0
    7.1376   -1.4333    5.3131 H   0  0  0  0  0
    7.8581   -3.0269    4.8552 H   0  0  0  0  0
   -0.1949   -4.8695    4.6139 H   0  0  0  0  0
    0.6743   -5.0281    3.0841 H   0  0  0  0  0
    0.4528   -3.4096    3.8537 H   0  0  0  0  0
    6.2807    2.0649    1.6688 H   0  0  0  0  0
    5.0032    3.1561    1.0778 H   0  0  0  0  0
    4.8463    1.8032   -1.4503 H   0  0  0  0  0
    8.1981    3.1660   -2.4926 H   0  0  0  0  0
    8.8294    3.4310   -4.8249 H   0  0  0  0  0
    5.0071    1.8570   -6.0597 H   0  0  0  0  0
    4.3604    1.5933   -3.7094 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  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 20  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 34  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 12 13  2  0  0  0
 12 18  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 15 39  1  0  0  0
 16 17  1  0  0  0
 17 40  1  0  0  0
 17 41  1  0  0  0
 17 42  1  0  0  0
 18 19  1  0  0  0
 19 43  1  0  0  0
 19 44  1  0  0  0
 19 45  1  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 20 47  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 49  1  0  0  0
 26 27  2  0  0  0
 26 50  1  0  0  0
 27 28  1  0  0  0
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 28 29  2  0  0  0
 28 51  1  0  0  0
 29 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2391442

>  <PubChem CID>
71699065

>  <Formula>
C22H22IN3O4

>  <Molecular Weight>
519.339000

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

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C22H22IN3O4/c1-14-8-16(9-15-10-19(29-2)12-20(11-15)30-3)22(28)26(25-14)13-21(27)24-18-6-4-17(23)5-7-18/h4-8,10-12H,9,13H2,1-3H3,(H,24,27)

>  <InChI Key>
COJKOCXBOKKCES-UHFFFAOYSA-N

