| Introduction |
This section identifies techniques for controlling substitution in substructure search results. |
| Definition |
Substructure searching retrieves matches of a structural skeleton with substitution at "open positions". An open position occurs when an atom contains fewer than the maximum number of allowed bonds, based on the valency of the atom. |
| Illustration |
This structure has 2 open positions at the middle carbon (standard valence of carbon is 4):
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| Default retrieval possibilities |
By default, a substructure search on the above structure retrieves the following:
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Substituted structure matches with |
Example |
| Bonds at open positions |
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| An electron at an open position (radical) |

Note: The single electron is not drawn in the structure. |
| A pair of electrons (-) or no electrons (+) at an open position |
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| Tools to control substitution |
Tools and structure drawing techniques are available to control substitution:
- Variables menu
- R-group tool
- Lock tool
- Drawing hydrogen attachments
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| Variables menu and R-group tool |
The Variables menu and R-group tool control substitution by specifying substituents at open positions.
- The Variables menu
contains a list of predefined variable symbols, e.g., X = all halogen atoms.
- The R-group tool
is used to create customized variable groups containing combinations of atoms, shortcuts, and variables.
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| Lock tool |
The Lock tool locks an open position from substitution. It prevents retrieval of structures having a bond to a non-hydrogen atom at an open position.
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Using the Lock tool on the middle carbon |
Retrieves matches
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Without substitution at the open positions on the middle carbon. Matches with a hydrogen attachment, 1 electron (radicals), 2 electrons (anions), and no electrons (cations) are allowed.
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| Drawing hydrogen attachments |
Drawing a hydrogen attachment to an open position controls substitution at that position.
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Drawing a H attachment on the middle carbon |
Retrieves matches
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With substitution at the single, open position on the middle carbon
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| Terminal positions |
Terminal shortcuts - such as Me - are locked from substitution by default.
To allow substitution at a terminal position, draw the open position explicitly.
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If, at a terminal atom, you want |
Do this: |
Example |
| Substitution |
Draw the position open |

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| No substitution |
Use the Lock tool on the terminal atom |
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| Limited substitution |
Use a terminal shortcut |
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| Draw one or more hydrogen attachments to the terminal atom |
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Updated 3/2/2007 1:20:35 PM