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)
  • SMILES
  • Simplified Molecular Input Line Entry Specification

Data type

String

Statements

CC2(C)C\1CCC(C)/C=C/12
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https://www.simolecule.com/cdkdepict/depict/bow/svg?smi=$1&zoom=2.0&annotate=cip
image/svg xml
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https://cactus.nci.nih.gov/chemical/structure/$1/file?format=sdf&get3d=true
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https://molview.org/?smiles=$1
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[A-Za-z0-9 \-\*=#$:().>/\\\[\]%]
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no value
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Constraints

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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