
 CHEMBL2391438

 50 53  0  0  0  0  0  0  0  0999 V2000
    1.7784   -0.1129    2.1704 C   0  0  0  0  0
    3.0990   -0.1046    1.4427 C   0  0  0  0  0
    3.6619    1.0391    1.2154 N   0  0  0  0  0
    4.8695    1.0319    0.5480 N   0  0  0  0  0
    5.4655   -0.1091    0.0159 C   0  0  0  0  0
    6.5144   -0.0899   -0.6233 O   0  0  0  0  0
    4.7911   -1.4071    0.3125 C   0  0  0  0  0
    3.6623   -1.4015    1.0319 C   0  0  0  0  0
    5.4913   -2.6728   -0.1130 C   0  0  0  0  0
    5.0958   -3.1651   -1.4948 C   0  0  0  0  0
    5.8480   -2.6940   -2.5880 C   0  0  0  0  0
    5.5487   -3.0866   -3.8871 C   0  0  0  0  0
    4.4819   -3.9473   -4.1203 C   0  0  0  0  0
    3.7040   -4.4332   -3.0603 C   0  0  0  0  0
    2.6285   -5.2969   -3.3278 C   0  0  0  0  0
    1.8407   -5.8054   -2.2984 C   0  0  0  0  0
    2.1272   -5.4654   -0.9848 C   0  0  0  0  0
    3.1965   -4.6106   -0.7032 C   0  0  0  0  0
    4.0055   -4.0572   -1.7245 C   0  0  0  0  0
    5.5528    2.3237    0.4277 C   0  0  0  0  0
    4.9596    3.2483   -0.6378 C   0  0  0  0  0
    5.6177    4.1869   -1.0829 O   0  0  0  0  0
    3.6210    3.0068   -0.8894 N   0  0  0  0  0
    2.7524    3.7064   -1.7447 C   0  0  0  0  0
    3.1339    4.8123   -2.5079 C   0  0  0  0  0
    2.2104    5.4552   -3.3401 C   0  0  0  0  0
    0.9009    4.9896   -3.4129 C   0  0  0  0  0
    0.5045    3.8898   -2.6574 C   0  0  0  0  0
    1.4294    3.2523   -1.8242 C   0  0  0  0  0
   -0.3431    5.8527   -4.5436 Br  0  0  0  0  0
    1.4799   -1.1263    2.4511 H   0  0  0  0  0
    1.0099    0.3181    1.5223 H   0  0  0  0  0
    1.8596    0.4922    3.0783 H   0  0  0  0  0
    3.1452   -2.3041    1.3243 H   0  0  0  0  0
    5.3245   -3.4653    0.6266 H   0  0  0  0  0
    6.5805   -2.5337   -0.0774 H   0  0  0  0  0
    6.6828   -2.0118   -2.4280 H   0  0  0  0  0
    6.1452   -2.7186   -4.7178 H   0  0  0  0  0
    4.2629   -4.2397   -5.1453 H   0  0  0  0  0
    2.3958   -5.5829   -4.3521 H   0  0  0  0  0
    1.0125   -6.4716   -2.5242 H   0  0  0  0  0
    1.5251   -5.8691   -0.1750 H   0  0  0  0  0
    3.3918   -4.3971    0.3419 H   0  0  0  0  0
    6.6096    2.1671    0.1891 H   0  0  0  0  0
    5.4896    2.8329    1.3960 H   0  0  0  0  0
    3.2354    2.2287   -0.3553 H   0  0  0  0  0
    4.1460    5.2040   -2.4785 H   0  0  0  0  0
    2.5300    6.3145   -3.9238 H   0  0  0  0  0
   -0.5157    3.5201   -2.7099 H   0  0  0  0  0
    1.1022    2.3946   -1.2423 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  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 20  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 34  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
 10 11  2  0  0  0
 10 19  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 12 13  2  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 16 17  2  0  0  0
 16 41  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 18 19  2  0  0  0
 18 43  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 20 45  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 47  1  0  0  0
 26 27  2  0  0  0
 26 48  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 49  1  0  0  0
 29 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2391438

>  <PubChem CID>
71699061

>  <Formula>
C24H20BrN3O2

>  <Molecular Weight>
462.347000

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

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=NN(C(=O)C(=C1)CC2=CC=CC3=CC=CC=C32)CC(=O)NC4=CC=C(C=C4)Br

>  <Isomeric SMILES>
CC1=NN(C(=O)C(=C1)CC2=CC=CC3=CC=CC=C32)CC(=O)NC4=CC=C(C=C4)Br

>  <InChI Std. ID>
InChI=1S/C24H20BrN3O2/c1-16-13-19(14-18-7-4-6-17-5-2-3-8-22(17)18)24(30)28(27-16)15-23(29)26-21-11-9-20(25)10-12-21/h2-13H,14-15H2,1H3,(H,26,29)

>  <InChI Key>
YSXUKSMIDAEZEQ-UHFFFAOYSA-N

