Slot: CXSMILES string (cxsmiles_string)

A ChemAxon Extended SMILES string that appends a feature block to a SMILES string to capture annotations such as atom labels, R-groups, S-groups, coordinates, radicals, and enhanced stereochemistry.

URI: chemrof:cxsmiles_string Alias: cxsmiles_string

Inheritance

information_property
- chemical_representation
  - chemical_formula
    - smiles_string
      - cxsmiles_string

Applicable Classes

Name	Description	Modifies Slot
Moiety	a named part of a molecule	no
AcidBaseConflationClass	A molecule grouping class that can groups an acid together with all its conju...	no
NaturalProduct		no
ChemicalSalt	a chemical compound consisting of an ionic assembly of cations and anions	no
Nuclide	an atomic species characterized by the specific constitution of its nucleus	no
DNASequenceInterval		no
Copolymer	a polymer with a more than one type of repeating unit	no
MolecularComplex	A molecular complex is a chemical complex composed of at least one weakly int...	no
Radionuclide	an atom that has excess nuclear energy, making it unstable	no
AtomGroupingClass	A grouping class that classifies atoms	no
AtomAnion	A monoatomic ion that is negative	no
PolymerPart		no
AtomGroupingByProperty	Example: metal atom	no
MolecularSpecies	A molecule in which the units are identical	no
MolecularComponentGroupingClass	A grouping class that classifies molecular components	no
PartiallySpecifiedAtom	An atom type that only has a subset of properties (has atomic number, charge,...	no
MolecularCation	A polyatomic ion that is positive	no
NetUnchargedMolecule	A molecule that has no net charge	no
AtomGroupingByPeriodicTableGroup	Example: p-block atom	no
GeneralizedMolecularStructureClass	A molecule grouping class that can be written using a chemical formula using ...	no
FullySpecifiedAtom	An atom type that has atomic number, charge, and neutron number stated (equiv...	no
Glycan	A molecule consisting of monosaccharide residues joined to one another by gly...	no
Zwitterion	A molecule that has both a positive and negative charges but is net neutral	no
AcidAnionGroupingClass	A molecule grouping class that groups the different ion forms of the base of ...	no
MoleculeGroupingClass	A grouping class that classifies molecules	no
MolecularAnion	A polyatomic ion that is negative	no
Macromolecule	A large molecule, such as a polymer, lipid, or macrocycle	no
GroupingBySmarts	A grouping meta-pattern whose members are the individuals of a genus class th...	no
ChemicalEntity	A discrete structure that is one or more atoms that can be described by a che...	no
MoleculeGroupingClassDefinedByComponents	A grouping class defined as an exhaustive list of components	no
Allotrope	A molecule consisting of atoms of the same element	no
AtomGroupingByPeriodicTableBlock	Example: group 13 atom	no
GroupingClassForAcidsOrBases		no
Homopolymer	a polymer with a single type of repeating unit	no
AtomIonicForm	an atom type in which only charge state is specified, designated by the eleme...	no
MonomolecularPolymer	A macromolecule composed of repeating subunits	no
Monosaccharide	A polyhydroxy aldehyde or ketone, or a compound derived from one, that cannot...	no
ChemicalGroupingClass	Instances of this class represent generic chemical concepts that can be used ...	no
MonosaccharideResidue	A monosaccharide as it occurs within a glycan, that is, the part of the glyca...	no
SmallMolecule	A molecule characterized by availability in small-molecule databases	no
SequenceInterval	a chain of connected monomers in a linear polymer - for example, a sub-region...	no
AminoAcidSequenceInterval		no
MolecularComponent	A proper part of a molecule that is larger than an atom	no
PolyatomicEntity	Any chemical entity consisting of more than one atom	no
Monomer		no
Protein	A macromolecule composed of one or more polypeptide chains of amino acids tha...	no
NonSpeciesMolecule	A molecule in which the units are not identical	no
MoleculeGroupingClassDefinedByAdditionOfAGroup	A grouping class defined in terms of a derivative of a molecule and the addit...	no
UnchargedAtom	An atom type that has no charge	no
Enantiomer	one of two stereoisomers of a chiral molecule that are mirror images	no
ChemicalSaltGroupingClass	A grouping class for a chemical salt	no
GroupingByGenusAndPropertyValue	A grouping meta-pattern defined as the members of a genus class whose value f...	no
ChemicalGroupingByCharge	A grouping class that refines a charge-neutral entity	no
AtomCation	A monoatomic ion that is positive, e	no
AtomGroupingByPeriodicTablePlacement		no
PolyatomicIon	A molecule that has a net charge	no
NeutralMolecule	A molecule that has no net charge and is not a zwitterion	no
Isobar	Isobars are atoms (nuclides) of different chemical elements that have the sam...	no
MolecularDerivativeGroupingClass	A grouping class defined as a derivative of another molecule or molecular gro...	no
ChemicalSaltByCation	A grouping class for a chemical salt named by cation	no
ChemicalMixture	A polyatomic entity that consists of two or more parts that are weakly bound,...	no
SupramolecularPolymer	polymeric arrays of monomeric units that are connected by reversible and high...	no
ImpreciseChemicalMixture	A macroscopic polyatomic entity that consists of multiple chemical entities w...	no
RNASequenceInterval		no
MonomericPolymericGroupingClass		no
Atom	A chemical entity consisting of exactly one atomic nucleus and the electron(s...	no
Isotope	A specific subtype of an atom with a specified neutron number	no
Ester	An ester is a chemical compound derived from an acid (organic or inorganic) i...	no
NucleotideSequenceInterval		no
GeneralAcidBaseGroupingClass	A molecule grouping class that can groups an acid together with all its conju...	no
Peptide		no
Stereoisomer		no
ChemicalSaltByAnion	A grouping class for a chemical salt named by anion	no
ChemicalElement	generic form of an atom, with unspecified neutron or charge	no
PreciseChemicalMixture	A polyatomic entity that consists of two or more parts that are weakly bound,...	no
GroupingByGenusAndRangeRestriction	A grouping meta-pattern defined as the members of a genus class whose value f...	no
MonoatomicIon	An atom type that has a charge	no
MoleculeByChargeState	A molecule that has a charge state specified	no
RacemicMixture	a chemical compound that has equal amounts of left- and right-handed enantiom...	no
ChemicalGroup		no
Molecule	A chemical entity that consists of two or more atoms where all atoms are conn...	no
MolecularSubsequence		no
FunctionalGroup		no

Properties

Range: ChemicalEncoding

Aliases

CXSMILES
ChemAxon extended SMILES
extended SMILES

Examples

Value
[H]C@@(COP(O)(=O)O[C@H]1C@H C@@H C@H C@@H[C@H]1O)OC([*])=O

Identifier and Mapping Information

Schema Source

from schema: https://w3id.org/chemrof

Mappings

Mapping Type	Mapped Value
self	chemrof:cxsmiles_string
native	chemrof:cxsmiles_string
exact	wd:P10718

LinkML Source

name: cxsmiles_string
description: A ChemAxon Extended SMILES string that appends a feature block to a SMILES
  string to capture annotations such as atom labels, R-groups, S-groups, coordinates,
  radicals, and enhanced stereochemistry.
title: CXSMILES string
examples:
- value: '[H][C@@](COC([*])=O)(COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H]1O)OC([*])=O
    |$;;;;;_R1;;;;;;;;;;;;;;;;;;;;;;;;;_R2$|'
  description: CXSMILES for 1-phosphatidyl-1D-myo-inositol 3-phosphate (R1,R2)
from_schema: https://w3id.org/chemrof
see_also:
- https://docs.chemaxon.com/latest/formats_chemaxon-extended-smiles-and-smarts-cxsmiles-and-cxsmarts.html
aliases:
- CXSMILES
- ChemAxon extended SMILES
- extended SMILES
exact_mappings:
- wd:P10718
rank: 1000
is_a: smiles_string
domain: ChemicalEntity
alias: cxsmiles_string
domain_of:
- ChemicalEntity
- ChemicalGroupingClass
range: ChemicalEncoding