
 CHEMBL1998041

 40 43  0  0  0  0  0  0  0  0999 V2000
   -3.4168    3.6676   -0.9107 C   0  0  0  0  0
   -3.7732    2.8912    0.1821 C   0  0  0  0  0
   -3.3928    1.5478    0.2378 C   0  0  0  0  0
   -2.6459    0.9373   -0.7977 C   0  0  0  0  0
   -2.3010    1.7467   -1.9121 C   0  0  0  0  0
   -2.6862    3.0970   -1.9516 C   0  0  0  0  0
   -1.5731    1.1992   -2.9785 C   0  0  0  0  0
   -1.1848   -0.1363   -2.9677 C   0  0  0  0  0
   -1.5091   -0.9410   -1.8816 C   0  0  0  0  0
   -2.2230   -0.4237   -0.7833 C   0  0  0  0  0
   -2.5021   -1.3629    0.3759 C   0  0  0  0  0
   -3.7748   -2.0727    0.2493 N   0  0  0  0  0
   -3.8049   -3.3278   -0.3493 C   0  0  0  0  0
   -2.8030   -3.8980   -0.7807 O   0  0  0  0  0
   -5.1414   -3.9992   -0.4413 C   0  0  0  0  0
   -6.2284   -3.3680    0.0268 C   0  0  0  0  0
   -6.0157   -2.0393    0.6255 C   0  0  0  0  0
   -4.8847   -1.4292    0.7463 N   0  0  0  0  0
   -7.9789   -4.0112    0.0220 Br  0  0  0  0  0
   -5.2270   -5.3484   -1.0297 C   0  0  0  0  0
   -5.0737   -6.4791   -0.2186 C   0  0  0  0  0
   -5.1780   -7.7473   -0.7800 C   0  0  0  0  0
   -5.4318   -7.9145   -2.1366 C   0  0  0  0  0
   -5.5815   -6.7933   -2.9511 C   0  0  0  0  0
   -5.4792   -5.5128   -2.4000 C   0  0  0  0  0
   -5.0358   -8.8259    0.0012 F   0  0  0  0  0
   -3.7081    4.7129   -0.9580 H   0  0  0  0  0
   -4.3495    3.3243    0.9953 H   0  0  0  0  0
   -3.7049    0.9778    1.1085 H   0  0  0  0  0
   -2.4183    3.7206   -2.8018 H   0  0  0  0  0
   -1.3046    1.8141   -3.8347 H   0  0  0  0  0
   -0.6265   -0.5489   -3.8036 H   0  0  0  0  0
   -1.1958   -1.9844   -1.8886 H   0  0  0  0  0
   -2.4860   -0.8303    1.3337 H   0  0  0  0  0
   -1.6874   -2.0950    0.4513 H   0  0  0  0  0
   -6.9154   -1.5319    1.0120 H   0  0  0  0  0
   -4.8710   -6.3909    0.8443 H   0  0  0  0  0
   -5.5072   -8.9156   -2.5492 H   0  0  0  0  0
   -5.7744   -6.9151   -4.0140 H   0  0  0  0  0
   -5.5929   -4.6464   -3.0490 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  4  2  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 30  1  0  0  0
  7  8  2  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  9 10  2  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 11 35  1  0  0  0
 12 18  1  0  0  0
 12 13  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 36  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 37  1  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 23 38  1  0  0  0
 24 25  2  0  0  0
 24 39  1  0  0  0
 25 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1998041

>  <PubChem CID>
53364419

>  <Formula>
C21H14BrFN2O

>  <Molecular Weight>
409.258000

>  <IUPAC Name>
5-bromo-4-(3-fluorophenyl)-2-(naphthalen-1-ylmethyl)pyridazin-3-one

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C2C(=C1)C=CC=C2CN3C(=O)C(=C(C=N3)Br)C4=CC(=CC=C4)F

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C=CC=C2CN3C(=O)C(=C(C=N3)Br)C4=CC(=CC=C4)F

>  <InChI Std. ID>
InChI=1S/C21H14BrFN2O/c22-19-12-24-25(21(26)20(19)15-7-4-9-17(23)11-15)13-16-8-3-6-14-5-1-2-10-18(14)16/h1-12H,13H2

>  <InChI Key>
BNFJKQUMVJNVGZ-UHFFFAOYSA-N

