The Substructure match displays substances that contain the structure query embedded within the chemical structure. Unless specified otherwise, the substructure must appear as drawn, and any substituent is allowed at any open atom position.
You can apply substructure query features to broaden or narrow your query:
-
Variable atom to represent a class of substituents, such as halogens
-
R-group to specify a list of allowed substituents
-
Unspecified bond type to allow any bond type
-
Repeating group to allow ring or chain size to vary
-
Variable attachment points to allow position of a ring substituent to vary
-
Lock Atom to prevent substitution at an atom site
-
Lock Ring to prevent ring fusion or formation
Variable Atom
You can apply the following types of variable atoms:
-
X= any halogen
-
M= any metal
-
A= any atom except H
-
Q= any atom except C or H
-
Ak= any carbon chain
-
Cy= any cycle
-
Cb= any carbocycle
-
Hy= any heterocycle
In ChemDoodle, use the or
tool (found on the same palette as
). In CAS Draw, use the
tool.
R-group
An R-group can contain atoms, variable atoms, or shortcuts (functional groups).
In ChemDoodle, use the tool (found on same palette as
and
). In CAS Draw, use the
tool.
Unspecified Bond Type
In ChemDoodle, use the tool (found on the same palette as
). In CAS Draw, use the
tool.
Repeating Group
- The repeating group can include atoms, shortcuts, or variables.
- The number of repetitions can range from 0-20.
- There must be exactly two bonds to atoms outside the repeating group.
- These bonds cannot join directly to Ak atoms.
- Stereo bonds cannot be included in a repeating group.
- Repeating groups can be adjacent to each other when connected by a bond.
In ChemDoodle, use the tool.
In CAS Draw, use the tool.
Variable Attachment Points
In ChemDoodle, use the tool.
In CAS Draw, use the tool.
Lock Atom
In ChemDoodle, use the tool. In CAS Draw, use the
tool.
Lock Ring
In ChemDoodle, use the tool. In CAS Draw, use the
tool.