
 CHEMBL2391444

 33 34  0  0  0  0  0  0  0  0999 V2000
    6.4873    0.6450    3.9568 C   0  0  0  0  0
    5.6836    0.0042    2.8583 C   0  0  0  0  0
    5.5528    0.6352    1.7326 N   0  0  0  0  0
    4.7948    0.0591    0.7297 N   0  0  0  0  0
    3.9622   -1.0409    0.9253 C   0  0  0  0  0
    3.3229   -1.5919    0.0305 O   0  0  0  0  0
    3.8112   -1.4857    2.3578 C   0  0  0  0  0
    5.1181   -1.3632    3.0978 C   0  0  0  0  0
    4.9262    0.6351   -0.6200 C   0  0  0  0  0
    4.5899    2.1302   -0.7526 C   0  0  0  0  0
    4.3561    2.6221   -1.8551 O   0  0  0  0  0
    4.7298    2.8328    0.4276 N   0  0  0  0  0
    4.5699    4.2062    0.6688 C   0  0  0  0  0
    4.1946    5.1318   -0.3052 C   0  0  0  0  0
    4.0413    6.4842    0.0238 C   0  0  0  0  0
    4.2639    6.9131    1.3307 C   0  0  0  0  0
    4.6466    6.0010    2.3109 C   0  0  0  0  0
    4.7996    4.6520    1.9774 C   0  0  0  0  0
    4.0181    8.9165    1.8218 I   0  0  0  0  0
    5.8302    0.8546    4.8049 H   0  0  0  0  0
    6.9331    1.5823    3.6116 H   0  0  0  0  0
    7.2813   -0.0357    4.2734 H   0  0  0  0  0
    3.4746   -2.5280    2.3762 H   0  0  0  0  0
    3.0350   -0.8659    2.8206 H   0  0  0  0  0
    5.8503   -2.0947    2.7378 H   0  0  0  0  0
    4.9694   -1.5257    4.1698 H   0  0  0  0  0
    4.2767    0.0979   -1.3190 H   0  0  0  0  0
    5.9649    0.4902   -0.9357 H   0  0  0  0  0
    5.0133    2.2484    1.2148 H   0  0  0  0  0
    4.0104    4.8328   -1.3327 H   0  0  0  0  0
    3.7450    7.1842   -0.7535 H   0  0  0  0  0
    4.8261    6.3202    3.3340 H   0  0  0  0  0
    5.0986    3.9538    2.7550 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  8  1  0  0  0
  2  3  2  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  1  0  0  0
  7 23  1  0  0  0
  7 24  1  0  0  0
  8 25  1  0  0  0
  8 26  1  0  0  0
  9 10  1  0  0  0
  9 27  1  0  0  0
  9 28  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 29  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 30  1  0  0  0
 15 16  2  0  0  0
 15 31  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 32  1  0  0  0
 18 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2391444

>  <PubChem CID>
71699140

>  <Formula>
C13H14IN3O2

>  <Molecular Weight>
371.178000

>  <IUPAC Name>
N-(4-iodophenyl)-2-(3-methyl-6-oxo-4,5-dihydropyridazin-1-yl)acetamide

>  <XlogP>
1.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C13H14IN3O2/c1-9-2-7-13(19)17(16-9)8-12(18)15-11-5-3-10(14)4-6-11/h3-6H,2,7-8H2,1H3,(H,15,18)

>  <InChI Key>
LFQQXAZIDQFKMO-UHFFFAOYSA-N

