
 CHEMBL2391440

 48 50  0  0  0  0  0  0  0  0999 V2000
   -0.2215   -0.1317    0.2698 C   0  0  0  0  0
    1.2414   -0.4926    0.2604 C   0  0  0  0  0
    2.1031    0.4273   -0.0288 N   0  0  0  0  0
    3.4360    0.0858   -0.0132 N   0  0  0  0  0
    3.9161   -1.1672    0.3438 C   0  0  0  0  0
    5.1128   -1.4016    0.5079 O   0  0  0  0  0
    2.8917   -2.2243    0.5665 C   0  0  0  0  0
    1.5964   -1.8850    0.5861 C   0  0  0  0  0
    3.3663   -3.6319    0.7978 C   0  0  0  0  0
    3.6422   -4.4323   -0.4638 C   0  0  0  0  0
    4.6309   -5.4293   -0.4415 C   0  0  0  0  0
    4.8723   -6.2299   -1.5647 C   0  0  0  0  0
    4.1229   -6.0450   -2.7313 C   0  0  0  0  0
    3.1170   -5.0762   -2.7544 C   0  0  0  0  0
    2.8765   -4.2809   -1.6309 C   0  0  0  0  0
    4.3320   -6.8666   -3.9531 C   0  0  0  0  0
    3.4494   -7.0189   -4.7863 O   0  0  0  0  0
    5.5714   -7.4160   -4.1331 N   0  0  0  0  0
    4.3690    1.1670   -0.3199 C   0  0  0  0  0
    4.7731    1.9346    0.9380 C   0  0  0  0  0
    4.6155    3.1524    1.0088 O   0  0  0  0  0
    5.4306    1.1528    1.8773 N   0  0  0  0  0
    5.8880    1.5579    3.1462 C   0  0  0  0  0
    5.5269    2.7656    3.7497 C   0  0  0  0  0
    6.0161    3.1024    5.0165 C   0  0  0  0  0
    6.8729    2.2309    5.6820 C   0  0  0  0  0
    7.2346    1.0197    5.0980 C   0  0  0  0  0
    6.7344    0.6813    3.8364 C   0  0  0  0  0
    7.5464    2.6931    7.3861 Br  0  0  0  0  0
   -0.8229   -0.9597   -0.1159 H   0  0  0  0  0
   -0.3977    0.7480   -0.3563 H   0  0  0  0  0
   -0.5293    0.0924    1.2949 H   0  0  0  0  0
    0.8014   -2.5976    0.7648 H   0  0  0  0  0
    2.6158   -4.1880    1.3760 H   0  0  0  0  0
    4.2646   -3.6105    1.4282 H   0  0  0  0  0
    5.2169   -5.5994    0.4603 H   0  0  0  0  0
    5.6249   -7.0103   -1.5002 H   0  0  0  0  0
    2.5141   -4.9380   -3.6502 H   0  0  0  0  0
    2.0771   -3.5472   -1.6926 H   0  0  0  0  0
    6.3811   -7.1165   -3.6099 H   0  0  0  0  0
    5.7298   -7.8756   -5.0206 H   0  0  0  0  0
    3.8938    1.8555   -1.0275 H   0  0  0  0  0
    5.2719    0.7628   -0.7908 H   0  0  0  0  0
    5.6696    0.2060    1.5842 H   0  0  0  0  0
    4.8502    3.4634    3.2651 H   0  0  0  0  0
    5.7194    4.0459    5.4671 H   0  0  0  0  0
    7.9054    0.3359    5.6108 H   0  0  0  0  0
    7.0314   -0.2663    3.3935 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  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 19  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 33  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 12 13  2  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 38  1  0  0  0
 15 39  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 40  1  0  0  0
 18 41  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 19 43  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 44  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 45  1  0  0  0
 25 26  2  0  0  0
 25 46  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 47  1  0  0  0
 28 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2391440

>  <PubChem CID>
71699063

>  <Formula>
C21H19BrN4O3

>  <Molecular Weight>
455.312000

>  <IUPAC Name>
4-[[2-[2-(4-bromoanilino)-2-oxoethyl]-6-methyl-3-oxopyridazin-4-yl]methyl]benzamide

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C21H19BrN4O3/c1-13-10-16(11-14-2-4-15(5-3-14)20(23)28)21(29)26(25-13)12-19(27)24-18-8-6-17(22)7-9-18/h2-10H,11-12H2,1H3,(H2,23,28)(H,24,27)

>  <InChI Key>
IMSKONLMQRQUQO-UHFFFAOYSA-N

