
 CHEMBL2391280

 44 46  0  0  0  0  0  0  0  0999 V2000
    0.6122    0.5657   -0.4811 C   0  0  0  0  0
    2.0552    0.1547   -0.3334 C   0  0  0  0  0
    2.9564    1.0856   -0.3445 N   0  0  0  0  0
    4.2761    0.6956   -0.2161 N   0  0  0  0  0
    4.6926   -0.6259   -0.0695 C   0  0  0  0  0
    5.8691   -0.9628    0.0410 O   0  0  0  0  0
    3.6194   -1.6591   -0.0433 C   0  0  0  0  0
    2.3411   -1.2794   -0.1548 C   0  0  0  0  0
    4.0304   -3.0890    0.1810 C   0  0  0  0  0
    4.1581   -3.8888   -1.0960 C   0  0  0  0  0
    3.0734   -4.6318   -1.5838 C   0  0  0  0  0
    3.2057   -5.3711   -2.7557 C   0  0  0  0  0
    4.4011   -5.3880   -3.4624 C   0  0  0  0  0
    5.4838   -4.6471   -2.9924 C   0  0  0  0  0
    5.3621   -3.8978   -1.8178 C   0  0  0  0  0
    2.1617   -6.0797   -3.2060 F   0  0  0  0  0
    5.2824    1.7608   -0.2601 C   0  0  0  0  0
    5.3399    2.5992    1.0219 C   0  0  0  0  0
    6.3822    3.1572    1.3599 O   0  0  0  0  0
    4.0945    2.8099    1.5910 N   0  0  0  0  0
    3.7724    3.6010    2.7080 C   0  0  0  0  0
    4.7256    4.1734    3.5538 C   0  0  0  0  0
    4.3312    4.9554    4.6460 C   0  0  0  0  0
    2.9785    5.1692    4.8932 C   0  0  0  0  0
    2.0160    4.6015    4.0629 C   0  0  0  0  0
    2.4140    3.8136    2.9775 C   0  0  0  0  0
    2.4463    6.2339    6.3610 Br  0  0  0  0  0
   -0.0364   -0.2987   -0.6454 H   0  0  0  0  0
    0.5123    1.2454   -1.3325 H   0  0  0  0  0
    0.2934    1.0838    0.4280 H   0  0  0  0  0
    1.5176   -1.9804   -0.1209 H   0  0  0  0  0
    3.2953   -3.5816    0.8328 H   0  0  0  0  0
    4.9687   -3.1520    0.7465 H   0  0  0  0  0
    2.1234   -4.6542   -1.0592 H   0  0  0  0  0
    4.4819   -5.9763   -4.3707 H   0  0  0  0  0
    6.4248   -4.6530   -3.5372 H   0  0  0  0  0
    6.2181   -3.3240   -1.4629 H   0  0  0  0  0
    5.0418    2.4253   -1.0973 H   0  0  0  0  0
    6.2765    1.3365   -0.4319 H   0  0  0  0  0
    3.3275    2.3722    1.0808 H   0  0  0  0  0
    5.7896    4.0231    3.3960 H   0  0  0  0  0
    5.0910    5.3894    5.2911 H   0  0  0  0  0
    0.9582    4.7682    4.2475 H   0  0  0  0  0
    1.6486    3.3859    2.3357 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>
CHEMBL2391280

>  <PubChem CID>
71698967

>  <Formula>
C20H17BrFN3O2

>  <Molecular Weight>
430.277000

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

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C20H17BrFN3O2/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>
AASNZCKMXHAVNS-UHFFFAOYSA-N

