1. Home
  2. Package
  3. EAWAG-BBD - 2025-04-29 19:23
  4. Rule
  5. bt0330-3930

1-halo or 1-pseudohalo-s-Triazine > 1-hydroxy-s-Triazine

Image Representation

SMIRKS Representation

[#9,#17]-[c:1]1[n:4][c:5](-[$([N]-[C]-[C]),$([N]-[C](-[C])-[C]),$([N]-[C]-[C](-O)=O),$([N]C([C])([C])C#N),$([N](-[C]-[C])-[C]-[C]),$([N]C([C])([C])[C]),$([N]):6])[n:7][c:8](-[$([N]-[C]-[C]),$([N]-[C](-[C])-[C]),$([N]-[C]-[C]-[C]-O-[C]),$([N]-[C]-[C](=O)-O-[C]-[C]),$([N]-[C](-[C]-[C])-[C]-[C]),$([N]-[C](-[C])-[C]-[C]),$(O):9])[n:10]1>>[#8]-[c:1]1[n:4][c:5](-[$([N]-[C]-[C]),$([N]-[C](-[C])-[C]),$([N]-[C]-[C](-O)=O),$([N]C([C])([C])C#N),$([N](-[C]-[C])-[C]-[C]),$([N]C([C])([C])[C]),$([N]):6])[n:7][c:8](-[$([N]-[C]-[C]),$([N]-[C](-[C])-[C]),$([N]-[C]-[C]-[C]-O-[C]),$([N]-[C]-[C](=O)-O-[C]-[C]),$([N]-[C](-[C]-[C])-[C]-[C]),$([N]-[C](-[C])-[C]-[C]),$(O):9])[n:10]1

Reactant SMARTS

[#9,#17]-[c:1]1[n:4][c:5](-[$([N]-[C]-[C]),$([N]-[C](-[C])-[C]),$([N]-[C]-[C](-O)=O),$([N]C([C])([C])C#N),$([N](-[C]-[C])-[C]-[C]),$([N]C([C])([C])[C]),$([N]):6])[n:7][c:8](-[$([N]-[C]-[C]),$([N]-[C](-[C])-[C]),$([N]-[C]-[C]-[C]-O-[C]),$([N]-[C]-[C](=O)-O-[C]-[C]),$([N]-[C](-[C]-[C])-[C]-[C]),$([N]-[C](-[C])-[C]-[C]),$(O):9])[n:10]1

Reactant Filter SMARTS

None

Reactant SMARTS

[#8]-[c:1]1[n:4][c:5](-[$([N]-[C]-[C]),$([N]-[C](-[C])-[C]),$([N]-[C]-[C](-O)=O),$([N]C([C])([C])C#N),$([N](-[C]-[C])-[C]-[C]),$([N]C([C])([C])[C]),$([N]):6])[n:7][c:8](-[$([N]-[C]-[C]),$([N]-[C](-[C])-[C]),$([N]-[C]-[C]-[C]-O-[C]),$([N]-[C]-[C](=O)-O-[C]-[C]),$([N]-[C](-[C]-[C])-[C]-[C]),$([N]-[C](-[C])-[C]-[C]),$(O):9])[n:10]1

Product Filter SMARTS

None

Included in Composite Rules

Scenarios

Reactions

Pathways