
 CHEMBL2391452

 45 47  0  0  0  0  0  0  0  0999 V2000
    0.5450   -0.0549    1.2146 C   0  0  0  0  0
    2.0489   -0.1545    1.2593 C   0  0  0  0  0
    2.7313    0.9420    1.1582 N   0  0  0  0  0
    4.1043    0.8401    1.1747 N   0  0  0  0  0
    4.8047   -0.3516    1.3268 C   0  0  0  0  0
    6.0312   -0.4211    1.3278 O   0  0  0  0  0
    3.9725   -1.5697    1.5409 C   0  0  0  0  0
    2.6389   -1.4904    1.4670 C   0  0  0  0  0
    4.5894   -2.8210    1.9929 C   0  0  0  0  0
    4.8371   -3.8931    1.1292 C   0  0  0  0  0
    5.4273   -5.0608    1.6248 C   0  0  0  0  0
    5.7733   -5.1738    2.9765 C   0  0  0  0  0
    5.5136   -4.1072    3.8363 C   0  0  0  0  0
    4.9298   -2.9409    3.3455 C   0  0  0  0  0
    6.3514   -6.3596    3.3322 O   0  0  0  0  0
    6.8229   -6.4608    4.6716 C   0  0  0  0  0
    4.8635    2.0815    1.0576 C   0  0  0  0  0
    5.2406    2.6394    2.4292 C   0  0  0  0  0
    6.2058    3.3944    2.5494 O   0  0  0  0  0
    4.3074    2.3785    3.4213 N   0  0  0  0  0
    4.3615    2.7910    4.7641 C   0  0  0  0  0
    5.5264    3.2684    5.3757 C   0  0  0  0  0
    5.5088    3.6968    6.7073 C   0  0  0  0  0
    4.3234    3.6494    7.4336 C   0  0  0  0  0
    3.1614    3.1520    6.8483 C   0  0  0  0  0
    3.1853    2.7117    5.5199 C   0  0  0  0  0
    4.2881    4.2711    9.2180 Br  0  0  0  0  0
    0.0709   -1.0274    1.3689 H   0  0  0  0  0
    0.2387    0.3392    0.2414 H   0  0  0  0  0
    0.2076    0.6297    1.9987 H   0  0  0  0  0
    1.9864   -2.3339    1.6518 H   0  0  0  0  0
    4.5955   -3.8261    0.0715 H   0  0  0  0  0
    5.6331   -5.8888    0.9501 H   0  0  0  0  0
    5.7597   -4.1461    4.8923 H   0  0  0  0  0
    4.7524   -2.1116    4.0321 H   0  0  0  0  0
    7.3307   -7.4235    4.7794 H   0  0  0  0  0
    5.9886   -6.4415    5.3814 H   0  0  0  0  0
    7.5516   -5.6747    4.8991 H   0  0  0  0  0
    4.2604    2.8267    0.5280 H   0  0  0  0  0
    5.7823    1.8967    0.4917 H   0  0  0  0  0
    3.4524    1.9369    3.0896 H   0  0  0  0  0
    6.4704    3.3097    4.8400 H   0  0  0  0  0
    6.4251    4.0707    7.1573 H   0  0  0  0  0
    2.2323    3.1150    7.4105 H   0  0  0  0  0
    2.2655    2.3408    5.0770 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  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 17  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 31  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 11 12  2  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 34  1  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 16 36  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 17 40  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 42  1  0  0  0
 23 24  2  0  0  0
 23 43  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 44  1  0  0  0
 26 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2391452

>  <PubChem CID>
71698446

>  <Formula>
C20H18BrN3O3

>  <Molecular Weight>
428.286000

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

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C20H18BrN3O3/c1-13-11-18(14-3-9-17(27-2)10-4-14)20(26)24(23-13)12-19(25)22-16-7-5-15(21)6-8-16/h3-11H,12H2,1-2H3,(H,22,25)

>  <InChI Key>
AJOBDTHTCCXCQQ-UHFFFAOYSA-N

