
 CHEMBL2207524

 36 38  0  0  0  0  0  0  0  0999 V2000
    1.2326    0.7004    1.7197 C   0  0  0  0  0
    2.6198    0.8713    1.9811 O   0  0  0  0  0
    3.2164    1.9805    1.4480 C   0  0  0  0  0
    2.5783    2.9896    0.7256 C   0  0  0  0  0
    3.3170    4.0645    0.2189 C   0  0  0  0  0
    4.6949    4.1323    0.4244 C   0  0  0  0  0
    5.3312    3.1474    1.1820 C   0  0  0  0  0
    4.5917    2.0712    1.6789 C   0  0  0  0  0
    5.3385    5.2234   -0.1154 O   0  0  0  0  0
    6.6583    5.0763   -0.5375 C   0  0  0  0  0
    7.5867    5.9695   -0.1966 C   0  0  0  0  0
    8.9604    5.7070   -0.6213 C   0  0  0  0  0
    9.3659    4.6472   -1.2362 N   0  0  0  0  0
    8.4129    3.7092   -1.5960 N   0  0  0  0  0
    7.0347    3.9469   -1.4552 C   0  0  0  0  0
    6.1355    3.3183   -2.0107 O   0  0  0  0  0
    8.9649    2.5120   -2.1782 C   0  0  0  0  0
    8.1839    1.3824   -2.4717 C   0  0  0  0  0
    8.7533    0.2143   -2.9982 C   0  0  0  0  0
   10.1209    0.1547   -3.2351 C   0  0  0  0  0
   10.9242    1.2516   -2.9505 C   0  0  0  0  0
   10.3487    2.4159   -2.4258 C   0  0  0  0  0
   10.8897   -1.4233   -3.9332 Br  0  0  0  0  0
    7.3007    7.3505    0.7765 Cl  0  0  0  0  0
    0.9236   -0.2497    2.1653 H   0  0  0  0  0
    1.0341    0.6430    0.6445 H   0  0  0  0  0
    0.6455    1.4960    2.1890 H   0  0  0  0  0
    1.5111    2.9694    0.5328 H   0  0  0  0  0
    2.8153    4.8412   -0.3525 H   0  0  0  0  0
    6.3943    3.1883    1.3937 H   0  0  0  0  0
    5.0915    1.2917    2.2488 H   0  0  0  0  0
    9.7078    6.4720   -0.3526 H   0  0  0  0  0
    7.1150    1.3562   -2.2832 H   0  0  0  0  0
    8.1140   -0.6392   -3.2090 H   0  0  0  0  0
   11.9960    1.2176   -3.1259 H   0  0  0  0  0
   11.0100    3.2527   -2.2125 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  5  6  2  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 30  1  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 24  1  0  0  0
 12 13  2  0  0  0
 12 32  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 33  1  0  0  0
 19 20  2  0  0  0
 19 34  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 35  1  0  0  0
 22 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2207524

>  <PubChem CID>
1480848

>  <Formula>
C17H12BrClN2O3

>  <Molecular Weight>
407.648000

>  <IUPAC Name>
2-(4-bromophenyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC=C(C=C1)OC2=C(C=NN(C2=O)C3=CC=C(C=C3)Br)Cl

>  <Isomeric SMILES>
COC1=CC=C(C=C1)OC2=C(C=NN(C2=O)C3=CC=C(C=C3)Br)Cl

>  <InChI Std. ID>
InChI=1S/C17H12BrClN2O3/c1-23-13-6-8-14(9-7-13)24-16-15(19)10-20-21(17(16)22)12-4-2-11(18)3-5-12/h2-10H,1H3

>  <InChI Key>
FFHQSWNKVZPPPZ-UHFFFAOYSA-N

