
 CHEMBL2391277

 44 46  0  0  0  0  0  0  0  0999 V2000
    1.1276    0.0988    1.1964 C   0  0  0  0  0
    2.5690   -0.1301    0.8165 C   0  0  0  0  0
    3.3151    0.9097    0.6130 N   0  0  0  0  0
    4.6339    0.6882    0.2769 N   0  0  0  0  0
    5.1849   -0.5685    0.0452 C   0  0  0  0  0
    6.3271   -0.7400   -0.3693 O   0  0  0  0  0
    4.3039   -1.7358    0.3315 C   0  0  0  0  0
    3.0337   -1.5240    0.6954 C   0  0  0  0  0
    4.8855   -3.1103    0.1426 C   0  0  0  0  0
    5.6228   -3.6289    1.3570 C   0  0  0  0  0
    4.9546   -4.3801    2.3352 C   0  0  0  0  0
    5.6420   -4.8617    3.4516 C   0  0  0  0  0
    7.0006   -4.5929    3.6057 C   0  0  0  0  0
    7.6729   -3.8402    2.6458 C   0  0  0  0  0
    6.9883   -3.3595    1.5284 C   0  0  0  0  0
    5.4827    1.8724    0.1349 C   0  0  0  0  0
    5.3827    2.5300   -1.2427 C   0  0  0  0  0
    6.2846    3.2591   -1.6512 O   0  0  0  0  0
    4.1468    2.3588   -1.8440 N   0  0  0  0  0
    3.7040    2.8716   -3.0768 C   0  0  0  0  0
    4.5148    3.5975   -3.9532 C   0  0  0  0  0
    4.0045    4.0774   -5.1649 C   0  0  0  0  0
    2.6782    3.8300   -5.5047 C   0  0  0  0  0
    1.8577    3.1051   -4.6447 C   0  0  0  0  0
    2.3719    2.6263   -3.4348 C   0  0  0  0  0
    1.9892    4.4793   -7.1402 Br  0  0  0  0  0
    0.5950   -0.8437    1.3471 H   0  0  0  0  0
    0.6311    0.6619    0.4005 H   0  0  0  0  0
    1.0866    0.6797    2.1225 H   0  0  0  0  0
    2.3433   -2.3301    0.9069 H   0  0  0  0  0
    5.5488   -3.1349   -0.7316 H   0  0  0  0  0
    4.0856   -3.8209   -0.1087 H   0  0  0  0  0
    3.8962   -4.6054    2.2314 H   0  0  0  0  0
    5.1190   -5.4503    4.2009 H   0  0  0  0  0
    7.5364   -4.9699    4.4730 H   0  0  0  0  0
    8.7323   -3.6269    2.7638 H   0  0  0  0  0
    7.5307   -2.7732    0.7880 H   0  0  0  0  0
    6.5285    1.5976    0.3075 H   0  0  0  0  0
    5.1857    2.6068    0.8916 H   0  0  0  0  0
    3.4837    1.8234   -1.2858 H   0  0  0  0  0
    5.5559    3.8060   -3.7267 H   0  0  0  0  0
    4.6551    4.6404   -5.8291 H   0  0  0  0  0
    0.8209    2.9091   -4.9038 H   0  0  0  0  0
    1.7148    2.0657   -2.7753 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  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 16  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 30  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
  9 32  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 12 13  2  0  0  0
 12 34  1  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 14 15  2  0  0  0
 14 36  1  0  0  0
 15 37  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 16 39  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 22 23  2  0  0  0
 22 42  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 43  1  0  0  0
 25 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2391277

>  <PubChem CID>
71698880

>  <Formula>
C20H18BrN3O2

>  <Molecular Weight>
412.287000

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

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C20H18BrN3O2/c1-14-11-16(12-15-5-3-2-4-6-15)20(26)24(23-14)13-19(25)22-18-9-7-17(21)8-10-18/h2-11H,12-13H2,1H3,(H,22,25)

>  <InChI Key>
ZHQSYMDNGLAEDA-UHFFFAOYSA-N

