
 CHEMBL2391445

 31 32  0  0  0  0  0  0  0  0999 V2000
    0.0617    2.0079   -2.0117 C   0  0  0  0  0
    0.7789    1.3141   -0.8803 C   0  0  0  0  0
    1.6203    0.3734   -1.1686 N   0  0  0  0  0
    2.3302   -0.1919   -0.1287 N   0  0  0  0  0
    2.2264    0.2164    1.1960 C   0  0  0  0  0
    2.8998   -0.2266    2.1198 O   0  0  0  0  0
    1.2032    1.2432    1.4773 C   0  0  0  0  0
    0.4956    1.7901    0.4897 C   0  0  0  0  0
    3.3891   -1.1337   -0.4858 C   0  0  0  0  0
    3.0773   -2.5707   -0.0620 C   0  0  0  0  0
    3.9843   -3.3936    0.0573 O   0  0  0  0  0
    1.7234   -2.8559   -0.0013 N   0  0  0  0  0
    1.1229   -4.0351    0.4807 C   0  0  0  0  0
    1.8260   -5.0424    1.1465 C   0  0  0  0  0
    1.1613   -6.1710    1.6376 C   0  0  0  0  0
   -0.2139   -6.2988    1.4598 C   0  0  0  0  0
   -0.9286   -5.3031    0.7971 C   0  0  0  0  0
   -0.2605   -4.1715    0.3150 C   0  0  0  0  0
   -1.2019   -7.9725    2.1927 I   0  0  0  0  0
   -0.1603    1.2924   -2.8078 H   0  0  0  0  0
    0.7111    2.7937   -2.4110 H   0  0  0  0  0
   -0.8733    2.4576   -1.6705 H   0  0  0  0  0
    1.0768    1.5266    2.5145 H   0  0  0  0  0
   -0.2516    2.5530    0.6559 H   0  0  0  0  0
    4.3153   -0.8213    0.0083 H   0  0  0  0  0
    3.5383   -1.1205   -1.5714 H   0  0  0  0  0
    1.1111   -2.1275   -0.3544 H   0  0  0  0  0
    2.8958   -4.9686    1.3209 H   0  0  0  0  0
    1.7344   -6.9332    2.1603 H   0  0  0  0  0
   -2.0014   -5.3906    0.6502 H   0  0  0  0  0
   -0.8368   -3.4062   -0.1975 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  2  0  0  0
  2  8  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  2  0  0  0
  7 23  1  0  0  0
  8 24  1  0  0  0
  9 10  1  0  0  0
  9 25  1  0  0  0
  9 26  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 27  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 28  1  0  0  0
 15 16  2  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 30  1  0  0  0
 18 31  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2391445

>  <PubChem CID>
71699141

>  <Formula>
C13H12IN3O2

>  <Molecular Weight>
369.162000

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

>  <XlogP>
1.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=NN(C(=O)C=C1)CC(=O)NC2=CC=C(C=C2)I

>  <Isomeric SMILES>
CC1=NN(C(=O)C=C1)CC(=O)NC2=CC=C(C=C2)I

>  <InChI Std. ID>
InChI=1S/C13H12IN3O2/c1-9-2-7-13(19)17(16-9)8-12(18)15-11-5-3-10(14)4-6-11/h2-7H,8H2,1H3,(H,15,18)

>  <InChI Key>
NYESQGZOTNMZAB-UHFFFAOYSA-N

