canonical SMILES (P233)
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Simplified Molecular Input Line Entry Specification (canonical format)
- SMILES
- Simplified Molecular Input Line Entry Specification
| Language | Label | Description | Also known as |
|---|---|---|---|
| English | canonical SMILES |
Simplified Molecular Input Line Entry Specification (canonical format) |
|
Data type
String
Statements
https://www.simolecule.com/cdkdepict/depict/bow/svg?smi=$1&zoom=2.0&annotate=cip
image/svg xml
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https://chemapps.stolaf.edu/jmol/jmol.php?model=$1
text/html
https://cactus.nci.nih.gov/chemical/structure/$1/file?format=sdf&get3d=true
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[A-Za-z0-9 \-\*=#$:().>/\\\[\]%]
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no value
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Constraints
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[A-Za-z0-9 \-\*=#$:().>/\\\[\]%]
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Since SMILES is not an identifier and there are many ways to generate SMILES for the same structure, it is suggested to use SMILES generated in PubChem using OEChem software whenever possible. This makes it easier to find structures that are stereoisomers. Typically, one value for this property is sufficient. If more than one value needs to be added, it is recommended that the value indicated above be marked as preferred, with the reason for this rank (P7452) indicated as 'editorial choice' (Q71535331). (English)
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