
 CHEMBL2391437

 41 43  0  0  0  0  0  0  0  0999 V2000
    1.3393    0.0762   -1.4379 C   0  0  0  0  0
    2.7843   -0.0754   -1.0366 C   0  0  0  0  0
    3.4916    0.9989   -0.9026 N   0  0  0  0  0
    4.8039    0.8640   -0.5142 N   0  0  0  0  0
    5.4199   -0.3556   -0.2571 C   0  0  0  0  0
    6.5954   -0.4649    0.0809 O   0  0  0  0  0
    4.5784   -1.5714   -0.4425 C   0  0  0  0  0
    3.3035   -1.4390   -0.8286 C   0  0  0  0  0
    5.2351   -2.9101   -0.2334 C   0  0  0  0  0
    5.0915   -3.4921    1.1476 C   0  0  0  0  0
    5.5749   -2.9977    2.3441 C   0  0  0  0  0
    5.2716   -3.8490    3.4462 C   0  0  0  0  0
    4.5711   -4.9678    3.0562 C   0  0  0  0  0
    4.2654   -4.9781    1.3746 S   0  0  0  0  0
    5.5267    2.1162   -0.2823 C   0  0  0  0  0
    5.9154    2.8909   -1.5465 C   0  0  0  0  0
    6.3003    4.0562   -1.4502 O   0  0  0  0  0
    5.9098    2.1423   -2.7110 N   0  0  0  0  0
    6.2456    2.5721   -4.0103 C   0  0  0  0  0
    6.4823    3.9069   -4.3511 C   0  0  0  0  0
    6.8159    4.2612   -5.6638 C   0  0  0  0  0
    6.9190    3.2773   -6.6415 C   0  0  0  0  0
    6.6807    1.9438   -6.3228 C   0  0  0  0  0
    6.3360    1.5949   -5.0103 C   0  0  0  0  0
    7.3865    3.7543   -8.4097 Br  0  0  0  0  0
    0.8306   -0.8895   -1.4902 H   0  0  0  0  0
    1.2868    0.5592   -2.4181 H   0  0  0  0  0
    0.8266    0.7056   -0.7041 H   0  0  0  0  0
    2.6474   -2.2852   -0.9869 H   0  0  0  0  0
    6.3041   -2.8549   -0.4766 H   0  0  0  0  0
    4.8288   -3.6123   -0.9754 H   0  0  0  0  0
    6.1330   -2.0711    2.4255 H   0  0  0  0  0
    5.5624   -3.6552    4.4716 H   0  0  0  0  0
    4.2243   -5.7819    3.6777 H   0  0  0  0  0
    6.4471    1.9245    0.2786 H   0  0  0  0  0
    4.8821    2.7600    0.3267 H   0  0  0  0  0
    5.6333    1.1748   -2.6017 H   0  0  0  0  0
    6.4018    4.7045   -3.6189 H   0  0  0  0  0
    6.9910    5.3069   -5.9029 H   0  0  0  0  0
    6.7649    1.1700   -7.0803 H   0  0  0  0  0
    6.1624    0.5471   -4.7817 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  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 15  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 29  1  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
  9 31  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 11 32  1  0  0  0
 12 13  2  0  0  0
 12 33  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 15 36  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 37  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 38  1  0  0  0
 21 22  2  0  0  0
 21 39  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 40  1  0  0  0
 24 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2391437

>  <PubChem CID>
71699060

>  <Formula>
C18H16BrN3O2S

>  <Molecular Weight>
418.309000

>  <IUPAC Name>
N-(4-bromophenyl)-2-[3-methyl-6-oxo-5-(thiophen-2-ylmethyl)pyridazin-1-yl]acetamide

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=NN(C(=O)C(=C1)CC2=CC=CS2)CC(=O)NC3=CC=C(C=C3)Br

>  <Isomeric SMILES>
CC1=NN(C(=O)C(=C1)CC2=CC=CS2)CC(=O)NC3=CC=C(C=C3)Br

>  <InChI Std. ID>
InChI=1S/C18H16BrN3O2S/c1-12-9-13(10-16-3-2-8-25-16)18(24)22(21-12)11-17(23)20-15-6-4-14(19)5-7-15/h2-9H,10-11H2,1H3,(H,20,23)

>  <InChI Key>
ASLHUAYUHCADOW-UHFFFAOYSA-N

