User:ColorfulGalaxy/Sandbox

This page is a sandbox for the upcoming guide for SMILES.

Name	SMILES	Example name	Example SMILES
Zero bond	`.`	XKCD Oxygen crystal	[O].[O]
Single bond	`-`^{[note 1]}	Ethane	C-C
Double bond	`=`	Ethene	C=C
Sesqui bond	`:`	Benzene (sesqui bond notation)	C1:C:C:C:C:C:1
Triple bond	`#`	Ethyne	C#C
Branch group R	`(R)`	Isobutane	CC(C)C
Branch group R via double bond	`(=R)`	Acetic acid	CC(=O)O
Teleport bond	`1`	Cyclohexane	C1CCCCC1
Teleport bond with multiple-digit ID such as "12"	`%12`	tricyclo[2.1.0.0^1,3]pentane	C1%12CC2%12CC12
Aromatic carbon atom	`c`	Benzene (lowercase notation)	c1ccccc1
Aromatic nitrogen atom	`n`	Pyridine (lowercase notation)	n1ccccc1
Aromatic oxygen atom	`o`	Furan (lowercase notation)	o1cccc1
Element "A" with mass number b	`[bA]`	Deuterium gas	[2H][2H]
An "A" ion with positive charge b	`[A+b]`	Sodium ion	[Na+1]
An "A" ion with negative charge b	`[A-b]`	Chlorine ion	[Cl-1]
A D \ / C = C / \ B E ^{[note 2]}	`A/C(B)=C(D)/E`	Cis-but-2-ene	[H]/C(C)=C([H])/C
D B \ / A \| E ^{[note 3]}	`A[C@](B)(D)E`	L-alanine	N[C@](C)([H])C(=O)O

Name	SMILES
Osazone	`C(=NNC1=CC=CC=C1)C(=NNC1=CC=CC=C1)`

Notes[edit]

↑ Single bond - is often omitted.
↑ You can also use the \ character. In this case, Cis-but-2-ene can be represented as C/C=C\C.
If A is larger than B and D is larger than E, this is called a "Z-" structure. If A is smaller than B and D is larger than E, this is called a "E-" structure.
↑ This is a top view of the molecule, with the carbon atom obscured under the "A" with a single bond in between.
The structure can also be represented as A[C@@](D)(B)E.

httpd://conwaylife.com/forums/viewtopic.php?f=12&t=4249&p=144482#p144482 Category:Chemistry