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