|
Atom
| |
21
|
|
Atom type
|
H, C, O, N, or others
|
5
|
|
NumHs
|
Total number of H atoms attached to it
|
1
|
|
Degree
|
Its degree of unsaturation
|
1
|
|
Charge
|
Its formal charge
|
1
|
|
Valence
|
Its total valence
|
1
|
|
Ring
|
Whether it is included in a ring
|
1
|
|
Aromaticity
|
Whether it is included in an aromatic structure
|
1
|
|
Chirality
|
R, S, or others
|
3
|
|
Hybridization
|
s, sp, sp2, sp3, sp3d, sp3d2, or others
|
7
|
|
SMILES original symbol
| |
21
|
|
(
|
Branch start
|
1
|
|
)
|
Branch end
|
1
|
|
[
|
Atom or atom group start
|
1
|
|
]
|
Atom or atom group end
|
1
|
|
.
|
Ionic bond
|
1
|
|
:
|
Aromatic bond
|
1
|
|
=
|
Double bond
|
1
|
|
#
|
Triple bond
|
1
|
|
\
|
cis
|
1
|
|
/
|
trans
|
1
|
|
@
|
Chirality (above or below)
|
1
|
|
+
|
Cation (positive ion)
|
1
|
|
-
|
Anion (negative ion)
|
1
|
|
Ion charge
|
Numbers show ionic charge (2-7)
|
6
|
|
Start
|
Numbers show ring start
|
1
|
|
End
|
Numbers show ring end
|
1
|
