
 CHEMBL2391441

 45 47  0  0  0  0  0  0  0  0999 V2000
    1.1985    0.2699    0.4910 C   0  0  0  0  0
    2.6950    0.1097    0.4026 C   0  0  0  0  0
    3.4174    1.1800    0.3241 N   0  0  0  0  0
    4.7825    1.0286    0.2678 N   0  0  0  0  0
    5.4371   -0.1927    0.3355 C   0  0  0  0  0
    6.6625   -0.2927    0.4061 O   0  0  0  0  0
    4.5687   -1.4043    0.2950 C   0  0  0  0  0
    3.2400   -1.2599    0.3770 C   0  0  0  0  0
    5.2363   -2.7444    0.1629 C   0  0  0  0  0
    5.5120   -3.1056   -1.2831 C   0  0  0  0  0
    6.7037   -2.6989   -1.8999 C   0  0  0  0  0
    6.9427   -2.9868   -3.2462 C   0  0  0  0  0
    5.9915   -3.6859   -3.9937 C   0  0  0  0  0
    4.8000   -4.0952   -3.3878 C   0  0  0  0  0
    4.5603   -3.8046   -2.0411 C   0  0  0  0  0
    6.2356   -3.9785   -5.3765 C   0  0  0  0  0
    6.4312   -4.2156   -6.4947 N   0  0  0  0  0
    5.5650    2.2525    0.1787 C   0  0  0  0  0
    5.8905    2.7995    1.5673 C   0  0  0  0  0
    5.1085    3.5474    2.1500 O   0  0  0  0  0
    7.1077    2.3498    2.0641 N   0  0  0  0  0
    7.7176    2.7185    3.2833 C   0  0  0  0  0
    7.1216    3.5556    4.2311 C   0  0  0  0  0
    7.7853    3.8794    5.4200 C   0  0  0  0  0
    9.0576    3.3736    5.6628 C   0  0  0  0  0
    9.6709    2.5444    4.7279 C   0  0  0  0  0
    8.9991    2.2143    3.5444 C   0  0  0  0  0
    9.9525    3.8128    7.2681 Br  0  0  0  0  0
    0.6935   -0.6958    0.5745 H   0  0  0  0  0
    0.8381    0.7810   -0.4066 H   0  0  0  0  0
    0.9508    0.8742    1.3686 H   0  0  0  0  0
    2.5542   -2.0963    0.3599 H   0  0  0  0  0
    4.6046   -3.5268    0.6062 H   0  0  0  0  0
    6.1670   -2.7818    0.7425 H   0  0  0  0  0
    7.4526   -2.1447   -1.3352 H   0  0  0  0  0
    7.8731   -2.6563   -3.7043 H   0  0  0  0  0
    4.0497   -4.6385   -3.9599 H   0  0  0  0  0
    3.6234   -4.1263   -1.5911 H   0  0  0  0  0
    4.9984    3.0083   -0.3765 H   0  0  0  0  0
    6.4898    2.0675   -0.3797 H   0  0  0  0  0
    7.6020    1.6633    1.4998 H   0  0  0  0  0
    6.1291    3.9700    4.0860 H   0  0  0  0  0
    7.2934    4.5251    6.1430 H   0  0  0  0  0
   10.6677    2.1511    4.9083 H   0  0  0  0  0
    9.4995    1.5681    2.8275 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  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 18  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 32  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
  9 34  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 12 13  2  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 37  1  0  0  0
 15 38  1  0  0  0
 16 17  3  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 18 40  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 42  1  0  0  0
 24 25  2  0  0  0
 24 43  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 44  1  0  0  0
 27 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2391441

>  <PubChem CID>
71699064

>  <Formula>
C21H17BrN4O2

>  <Molecular Weight>
437.297000

>  <IUPAC Name>
N-(4-bromophenyl)-2-[5-[(4-cyanophenyl)methyl]-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)CC2=CC=C(C=C2)C#N)CC(=O)NC3=CC=C(C=C3)Br

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

>  <InChI Std. ID>
InChI=1S/C21H17BrN4O2/c1-14-10-17(11-15-2-4-16(12-23)5-3-15)21(28)26(25-14)13-20(27)24-19-8-6-18(22)7-9-19/h2-10H,11,13H2,1H3,(H,24,27)

>  <InChI Key>
QFFAMOWJLHRYFH-UHFFFAOYSA-N

