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Related Pages
Related Symbols
Molecule
MoleculePlot
Related Categories
Chemistry
Create Molecules from SMILES Strings
Example Notebook
Open in Cloud
Download Notebook
Work with SMILES strings of molecules
U
s
e
a
b
a
s
i
c
u
n
i
t
o
f
a
S
M
I
L
E
S
s
t
r
i
n
g
t
o
r
e
p
r
e
s
e
n
t
a
f
r
e
e
x
e
n
o
n
a
t
o
m
:
I
n
[
1
]
:
=
M
o
l
e
c
u
l
e
[
"
[
X
e
]
"
]
O
u
t
[
1
]
=
M
o
l
e
c
u
l
e
F
o
r
m
u
l
a
:
X
e
A
t
o
m
s
:
1
B
o
n
d
s
:
0
Represent a single bond with two atomic symbols together and nothing between them:
I
n
[
2
]
:
=
M
o
l
e
c
u
l
e
[
"
[
H
]
[
H
]
"
]
O
u
t
[
2
]
=
M
o
l
e
c
u
l
e
F
o
r
m
u
l
a
:
H
2
A
t
o
m
s
:
2
B
o
n
d
s
:
1
Try including charge or isotope values within the atom symbol:
I
n
[
3
]
:
=
{
M
o
l
e
c
u
l
e
[
"
[
N
a
+
]
"
]
,
M
o
l
e
c
u
l
e
[
"
[
2
3
2
U
]
"
]
}
O
u
t
[
3
]
=
M
o
l
e
c
u
l
e
F
o
r
m
u
l
a
:
N
a
+
A
t
o
m
s
:
1
B
o
n
d
s
:
0
,
M
o
l
e
c
u
l
e
F
o
r
m
u
l
a
:
[
2
3
2
U
]
A
t
o
m
s
:
1
B
o
n
d
s
:
0
Represent methane simply as
"
C
"
. Note that for the common organic elements, it is not necessary to add brackets around the atomic symbol. When converted to a
M
o
l
e
c
u
l
e
, hydrogen atoms are added to fill out the normal atomic valence:
I
n
[
4
]
:
=
M
o
l
e
c
u
l
e
[
"
C
"
]
O
u
t
[
4
]
=
M
o
l
e
c
u
l
e
F
o
r
m
u
l
a
:
C
H
4
A
t
o
m
s
:
5
B
o
n
d
s
:
4
Display the full list of atoms inside the molecule:
I
n
[
5
]
:
=
A
t
o
m
L
i
s
t
[
%
]
O
u
t
[
5
]
=
{
A
t
o
m
[
C
]
,
A
t
o
m
[
H
]
,
A
t
o
m
[
H
]
,
A
t
o
m
[
H
]
,
A
t
o
m
[
H
]
}
Make a linear chain of atoms connected by single bonds by simply combining the symbols in order:
I
n
[
6
]
:
=
M
o
l
e
c
u
l
e
[
"
C
C
C
N
C
C
C
S
"
]
O
u
t
[
6
]
=
M
o
l
e
c
u
l
e
F
o
r
m
u
l
a
:
C
6
H
1
5
N
S
A
t
o
m
s
:
2
3
B
o
n
d
s
:
2
2
Use
"
=
"
and
"
#
"
symbols to indicate double and triple bonds, respectively:
I
n
[
7
]
:
=
M
o
l
e
c
u
l
e
P
l
o
t
[
M
o
l
e
c
u
l
e
[
"
C
C
=
C
N
C
C
#
C
S
"
]
]
O
u
t
[
7
]
=
Create a ring by adding a numeric label to two adjacent atoms. Show the linear chain and the ring variant:
I
n
[
8
]
:
=
{
M
o
l
e
c
u
l
e
P
l
o
t
[
M
o
l
e
c
u
l
e
[
"
C
=
C
C
=
C
C
=
C
"
]
,
{
1
,
6
}
]
,
M
o
l
e
c
u
l
e
P
l
o
t
[
M
o
l
e
c
u
l
e
[
"
C
1
=
C
C
=
C
C
=
C
1
"
]
,
{
1
,
6
}
]
}
O
u
t
[
8
]
=
,
Use lowercase letters to create aromatic rings:
I
n
[
9
]
:
=
M
o
l
e
c
u
l
e
P
l
o
t
[
M
o
l
e
c
u
l
e
[
"
C
O
c
1
c
c
(
c
c
c
1
O
C
)
N
c
1
n
c
c
2
c
(
c
1
)
[
n
H
]
c
(
c
2
)
c
1
c
[
n
H
]
n
c
1
"
]
,
P
l
o
t
T
h
e
m
e
"
A
r
o
m
a
t
i
c
"
]
O
u
t
[
9
]
=
Specify atom chirality using the "@" and "@@" characters:
I
n
[
1
0
]
:
=
G
r
a
p
h
i
c
s
R
o
w
[
M
o
l
e
c
u
l
e
P
l
o
t
3
D
/
@
{
"
C
[
C
@
H
]
(
N
)
C
(
=
O
)
O
"
,
"
C
[
C
@
@
H
]
(
N
)
C
(
=
O
)
O
"
}
]
O
u
t
[
1
0
]
=
External Links
Chemical Entities
See Also
SmilesPlot
IUPACName
Related Symbols
Molecule
MoleculePlot
Publisher Information
Contributed by:
Wolfram Staff
