
 CHEMBL2391281

 44 46  0  0  0  0  0  0  0  0999 V2000
    1.7266   -0.8946    2.3272 C   0  0  0  0  0
    2.9683   -0.9146    1.4725 C   0  0  0  0  0
    3.6205    0.1938    1.3252 N   0  0  0  0  0
    4.7577    0.1760    0.5504 N   0  0  0  0  0
    5.2777   -0.9703   -0.0426 C   0  0  0  0  0
    6.3345   -0.9976   -0.6688 O   0  0  0  0  0
    4.4662   -2.2183    0.1014 C   0  0  0  0  0
    3.3529   -2.1882    0.8442 C   0  0  0  0  0
    4.9852   -3.4319   -0.6347 C   0  0  0  0  0
    3.9179   -4.4176   -1.0657 C   0  0  0  0  0
    3.0475   -4.0915   -2.1188 C   0  0  0  0  0
    2.0448   -4.9810   -2.5028 C   0  0  0  0  0
    1.8993   -6.2034   -1.8514 C   0  0  0  0  0
    2.7632   -6.5393   -0.8088 C   0  0  0  0  0
    3.7671   -5.6504   -0.4157 C   0  0  0  0  0
    0.9753   -4.5591   -3.7818 Cl  0  0  0  0  0
    5.5281    1.4266    0.5178 C   0  0  0  0  0
    4.7474    2.6693    0.0689 C   0  0  0  0  0
    5.2451    3.7874    0.1923 O   0  0  0  0  0
    3.5456    2.3840   -0.5525 N   0  0  0  0  0
    2.6096    3.2785   -1.1008 C   0  0  0  0  0
    2.7262    4.6681   -1.0328 C   0  0  0  0  0
    1.7440    5.4916   -1.5954 C   0  0  0  0  0
    0.6471    4.9247   -2.2377 C   0  0  0  0  0
    0.5179    3.5416   -2.3170 C   0  0  0  0  0
    1.4948    2.7221   -1.7430 C   0  0  0  0  0
   -0.6739    6.0386   -3.0047 Br  0  0  0  0  0
    1.2825   -1.8891    2.4176 H   0  0  0  0  0
    0.9937   -0.2183    1.8789 H   0  0  0  0  0
    1.9825   -0.5307    3.3261 H   0  0  0  0  0
    2.7194   -3.0527    0.9992 H   0  0  0  0  0
    5.7286   -3.9356   -0.0028 H   0  0  0  0  0
    5.5203   -3.1352   -1.5463 H   0  0  0  0  0
    3.1524   -3.1411   -2.6388 H   0  0  0  0  0
    1.1197   -6.8979   -2.1526 H   0  0  0  0  0
    2.6549   -7.4962   -0.3029 H   0  0  0  0  0
    4.4316   -5.9306    0.4000 H   0  0  0  0  0
    6.3844    1.3263   -0.1552 H   0  0  0  0  0
    5.9018    1.6003    1.5330 H   0  0  0  0  0
    3.2915    1.4006   -0.5281 H   0  0  0  0  0
    3.5634    5.1455   -0.5348 H   0  0  0  0  0
    1.8504    6.5716   -1.5225 H   0  0  0  0  0
   -0.3326    3.0922   -2.8215 H   0  0  0  0  0
    1.3786    1.6436   -1.8187 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  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 17  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 31  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
  9 33  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 12 13  2  0  0  0
 12 16  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
 17 18  1  0  0  0
 17 38  1  0  0  0
 17 39  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 41  1  0  0  0
 23 24  2  0  0  0
 23 42  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 43  1  0  0  0
 26 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2391281

>  <PubChem CID>
71698968

>  <Formula>
C20H17BrClN3O2

>  <Molecular Weight>
446.729000

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

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C20H17BrClN3O2/c1-13-9-15(10-14-3-2-4-17(22)11-14)20(27)25(24-13)12-19(26)23-18-7-5-16(21)6-8-18/h2-9,11H,10,12H2,1H3,(H,23,26)

>  <InChI Key>
RVGUEIYQNAFCQT-UHFFFAOYSA-N

