|
A molecular detail annotation is indicated by a two-character
molecular detail annotation marker
(MDAM). The first character is an
exclamation mark and the second character is a letter.
MDAM annotations support molecular encoding by providing
substructural details, molecular information and/or
atom-based specifications of molecular interactions including
intra- and extramolecular interactions. MDAMs
and their usage are listed in the following table.
| MDAM |
Meaning and usage |
| !a |
atom: destinction of stereoisomers
based on asymmetric atomic center (in cases, where an alternative to a
D, E,
L, or R
annotation is desired)
|
| !m |
multiple atoms:
specification of a substructure (connected or disconnected) resulting
into distinction of isomers or conformers; also specification of
charge distribution and resonance structure |
| !p |
pair of atoms:
isomer distinction based on two atoms (bonded or non-bonded);
for example, encoding of axially chiral molecules with the
axis defined by the atom pair
|
| !r |
ring:
specification of a ring-based detail such as charge
dislocation (formal ring charge)
|
| !H |
hydrogen bonding: specification of
an atom, of which an H-atom is involved in H-bonding within the
same molecule or to an atom of another molecule that is encoded
within the same notation
|
| !I |
interaction (intra- or extramolecular):
specification of an atom that interacts with another atom of the same
molecule or with an atom of another molecule that is encoded
within the same notation
|
|
