
 CHEMBL2391439

 43 45  0  0  0  0  0  0  0  0999 V2000
    1.2642    0.1193    0.7299 C   0  0  0  0  0
    2.7417   -0.0108    0.4585 C   0  0  0  0  0
    3.4376    1.0757    0.3400 N   0  0  0  0  0
    4.7925    0.9429    0.1261 N   0  0  0  0  0
    5.4460   -0.2722   -0.0414 C   0  0  0  0  0
    6.6534   -0.3761   -0.2410 O   0  0  0  0  0
    4.5984   -1.4929    0.0471 C   0  0  0  0  0
    3.2964   -1.3705    0.3310 C   0  0  0  0  0
    5.2775   -2.8204   -0.1492 C   0  0  0  0  0
    5.3062   -3.2438   -1.5945 C   0  0  0  0  0
    6.3541   -2.8734   -2.4333 C   0  0  0  0  0
    6.4226   -3.1963   -3.7448 N   0  0  0  0  0
    5.3985   -3.9130   -4.2517 C   0  0  0  0  0
    4.3073   -4.3260   -3.5069 C   0  0  0  0  0
    4.2623   -3.9845   -2.1586 C   0  0  0  0  0
    5.5751    2.1789    0.0966 C   0  0  0  0  0
    5.6570    2.8011   -1.2986 C   0  0  0  0  0
    6.5557    3.5941   -1.5723 O   0  0  0  0  0
    4.5568    2.5200   -2.0919 N   0  0  0  0  0
    4.2911    2.9791   -3.3951 C   0  0  0  0  0
    5.1939    3.7290   -4.1534 C   0  0  0  0  0
    4.8549    4.1653   -5.4393 C   0  0  0  0  0
    3.6091    3.8496   -5.9721 C   0  0  0  0  0
    2.7025    3.0932   -5.2346 C   0  0  0  0  0
    3.0462    2.6563   -3.9507 C   0  0  0  0  0
    3.1460    4.4509   -7.7027 Br  0  0  0  0  0
    0.7874   -0.8578    0.8439 H   0  0  0  0  0
    0.7907    0.6499   -0.1010 H   0  0  0  0  0
    1.1158    0.6921    1.6501 H   0  0  0  0  0
    2.6351   -2.2215    0.4276 H   0  0  0  0  0
    4.7606   -3.5944    0.4350 H   0  0  0  0  0
    6.2959   -2.8096    0.2597 H   0  0  0  0  0
    7.1927   -2.2840   -2.0675 H   0  0  0  0  0
    5.4806   -4.1530   -5.3078 H   0  0  0  0  0
    3.5110   -4.8994   -3.9676 H   0  0  0  0  0
    3.4141   -4.2987   -1.5567 H   0  0  0  0  0
    6.5942    1.9768    0.4424 H   0  0  0  0  0
    5.1128    2.9059    0.7732 H   0  0  0  0  0
    3.8467    1.9500   -1.6369 H   0  0  0  0  0
    6.1783    3.9889   -3.7758 H   0  0  0  0  0
    5.5734    4.7496   -6.0084 H   0  0  0  0  0
    1.7288    2.8417   -5.6455 H   0  0  0  0  0
    2.3235    2.0705   -3.3890 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
 13 14  1  0  0  0
 13 34  1  0  0  0
 14 15  2  0  0  0
 14 35  1  0  0  0
 15 36  1  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 40  1  0  0  0
 22 23  2  0  0  0
 22 41  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 42  1  0  0  0
 25 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2391439

>  <PubChem CID>
71699062

>  <Formula>
C19H17BrN4O2

>  <Molecular Weight>
413.275000

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

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C19H17BrN4O2/c1-13-9-15(10-14-3-2-8-21-11-14)19(26)24(23-13)12-18(25)22-17-6-4-16(20)5-7-17/h2-9,11H,10,12H2,1H3,(H,22,25)

>  <InChI Key>
HYBNRKVKHVLZGU-UHFFFAOYSA-N

