| absolute_configuration |
|
| acid_form_of |
connects an acid to any of the the base anions |
| acidity |
|
| allotropic_analog_of |
relationship that holds between two allotropes, where both allotropes are all... |
| alternate_form_of |
A relationship between two entities of the same type |
| atomic_number |
number of protons in an atom |
| atomically_connected_to |
|
| AZE_notation_html |
E |
| boiling_point_in_celcius |
|
| bond_angle |
|
| bond_energy |
the measure of bond strength in a chemical bond |
| bond_length |
the average distance between nuclei of two bonded atoms in a molecule |
| bond_length_in_angstroms |
the average distance between nuclei of two bonded atoms in a molecule |
| bond_order |
the number of electron pairs (bonds) between a pair of atoms |
| bond_type |
|
| bronsted_acid_base_role |
|
| canonical_smiles_string |
A deterministic SMILES string |
| carbbank_representation |
The carbohydrate structure format used by the Complex Carbohydrate Structure ... |
| carboydrate_representation |
|
| charge |
|
| charge_agnostic_entity |
|
| chebi_formula |
A CHEBI formular combines aspects of molecular and generalized molecular form... |
| chemical_formula |
A generic grouping for molecular formulae and empirical formulae |
| chemical_isomer_of |
a relationship that holds between two forms of a parent molecule with identic... |
| chemical_property |
|
| chemical_representation |
|
| chemical_to_chemical_relationship |
|
| chirality_agnostic_form |
|
| classification_relationship |
|
| classified_by |
A subtype_of relationship holds between I and C if I is a specific entity of ... |
| classifies |
|
| composed_of |
|
| conjugate_acid_of |
|
| conjugate_base_of |
connects the base form of an acid to an acid |
| coordination_number |
The number of atoms bonded to the atom of interest |
| Count |
|
| curly_smiles_string |
CurlySMILES is a chemical line notation which extends SMILES with annotations... |
| decay_energy |
|
| decay_mode |
|
| decay_product |
|
| degree_of_polymerization |
|
| derivative_of |
|
| derived_from_organisms |
|
| description |
|
| diastereoisomers_of |
A stereoisomer non-mirror image non-identical stereoisomers |
| direct_conjugatated_form_of |
|
| direction |
One of l->r, r->l, bidirectional, neutral |
| electron_configuration |
|
| elemental_charge |
number of protons minus number of electrons |
| empirical_formula |
A chemical formula where numbers denote relative proportion of atoms |
| enantiomer_form_of |
Example: R-thalidomide is the enantiomer form of 2-(2,6-dioxopiperidin-3-yl)... |
| enantiomer_of |
a stereoisomer relationship where the two forms are mirror images of one anot... |
| energy_level |
e |
| entities |
|
| epimer_of |
A diastereoisomer of relationship in which the isomers differ at only one ste... |
| extended_smiles_string |
|
| formal_charge |
The charge remaining on an atom when all ligands are removed homolytically |
| functional_isomer_of |
structural isomers that have the same molecular formula (that is, the same nu... |
| generalized_empirical_formula |
A variant of an empirical formula where numbers are replaced by generic ns; e |
| glycoct_condensed |
This is a multiline format used by GlycomeDB, among others, and uses a graph ... |
| glycominds_linearcode_representation |
A linear notation proposed by GlycoMinds, Ltd |
| half_life |
|
| hard_or_soft |
|
| has_acid_form |
connects a base to the acid form |
| has_anionic_component |
|
| has_atom_occurrences |
An individuated atom in the context of a chemical structure |
| has_atoms |
Relation between a molecule and the atoms it contains |
| has_bonding_structure |
The pattern in which the atoms are bonded; e |
| has_bonds |
|
| has_cationic_component |
|
| has_charge_state |
|
| has_chemical_role |
|
| has_cyclic_structure |
true if the molecule possesses a cycle in the atom connectivity graph |
| has_derivative |
|
| has_different_charge_state_from |
|
| has_element |
|
| has_group |
Relation between a molecule and the groups it contains |
| has_higher_charge_from |
|
| has_ionic_component |
|
| has_left_enantiomer |
|
| has_lower_charge_from |
|
| has_major_microspecies_at_pH7_3 |
Links different variants of the same chemical in different protonation states... |
| has_minchi_representation |
Proposed new Mixtures InChI |
| has_mixfile_location |
Location of a MixFile representing a chemical mixture |
| has_molfile_location |
Location of a MolFile representing a chemical structure |
| has_morphological_category |
e |
| has_nuclear_parts |
|
| has_parent_acid |
|
| has_parent_alcohol |
|
| has_part |
basic parthood relations |
| has_physiologically_stable_form |
Different term for the concept of a major microspecies at pH 7 |
| has_polymer_repeat_units |
Relation between a polymer and all instances of a repeated polymeric unit |
| has_proportional_parts |
Relationship between a complex mixture and its parts |
| has_rauxinfo_representation |
Auxhiliary information on top of a RInChi |
| has_reaction_representation |
|
| has_reaction_smarts_representation |
|
| has_reaction_smiles_representation |
|
| has_repeat_unit |
|
| has_right_enantiomer |
|
| has_rinchi_representation |
Proposed Reactions InChI |
| has_role |
|
| has_sequence_representation |
|
| has_smirks_representation |
A reaction transform language that is a superset of reaction SMILES and a sub... |
| has_stereocenter |
|
| has_submolecules |
Relation between a molecule and the molecules it is made from |
| has_subtype |
|
| hashed_chemical_formula |
A hashed version of a chemical formula |
| id |
|
| in_periodic_table_block |
A block of the periodic table is a set of elements unified by the orbitals th... |
| in_periodic_table_group |
|
| inchi2d_key_string |
A hashed representation of an InChi2D string |
| inchi2d_string |
|
| inchi_atom_connections_sublayer |
The atoms in the chemical formula (except for hydrogens) are numbered in sequ... |
| inchi_charge_sublayer |
|
| inchi_chemical_sublayer |
The part of an InChI string that represents the chemical formula, occurring a... |
| inchi_component |
A part of an InChI object |
| inchi_fixed_H_layer |
|
| inchi_hydrogen_connections_sublayer |
Describes how many hydrogen atoms are connected to each of the other atoms |
| inchi_isotopic_layer |
|
| inchi_key_string |
A hashed representation of an InChi string |
| inchi_proton_sublayer |
|
| inchi_reconnected_layer |
|
| inchi_stereochemical_double_bond_sublayer |
|
| inchi_stereochemical_type_sublayer |
|
| inchi_string |
|
| inchi_sublayer |
|
| inchi_sublayer_in_main_layer |
The main layer consists of chemical formula, atom connections, and hydrogen a... |
| inchi_tetrahedral_stereochemical_sublayer |
|
| inchi_version_string |
The first part of the inchi_string, after 'InChI=' |
| information_property |
|
| is_balanced |
|
| is_branched |
|
| is_diastereoselective |
|
| is_fully_characterized |
False if includes R-groups |
| is_organic |
An organic molecule is a molecule composed of organic atoms (at least carbon,... |
| is_radical |
|
| is_stereo |
|
| is_substitutent_group_from |
|
| is_transport |
|
| isobar_of |
equal mass number (Z1 + N1 = Z2 + N2) |
| isomeric_smiles_string |
A SMILES string that distinguishes between isomeric forms |
| isotone_of |
relationship that holds between two isotones, always holds if the isotones ha... |
| isotope_of |
relationship that holds between two isotopes, always holds if the isotopes ha... |
| isotopologue_of |
a relationship that holds between two forms of a parent molecule with identic... |
| isotopomer_of |
isomers which differ by isotopic substitution, and which have the same number... |
| IUPAC_name |
|
| kcat |
The maximum number of substrate molecules converted to product per enzyme mol... |
| kegg_chemical_function_representation |
A multiline format used by the KEGG GLYCAN database and represents glycans as... |
| left_molecule |
|
| left_participants |
|
| linucs_representation |
A unique linear notation proposed and used by GLYCOSCIENCES |
| logP6_partition_coefficient |
logP partition coefficient calculated from 2D structure using contributions f... |
| long_rinchi_key_string |
|
| lychi_string |
|
| major_microspecies_at_pH7_3_of |
The subject of this link is the most common protonation state for this chemic... |
| markush_string |
|
| mass |
|
| maximum_percentage |
|
| melting_point_in_celcius |
|
| michaelis_constant |
the substrate concentration at which the reaction rate is half of its maximum... |
| minimal_percentage |
|
| mode_of_formation |
|
| molar_cohesive_energy |
|
| molar_refractivity |
Molar refractivity calculated from 2D structure using contributions from pre-... |
| molar_value |
|
| molecular_charge |
The electric charge of a molecule, typically expressed as multiples of the el... |
| molecular_electronic_absorption_spectroscopy |
|
| molecular_electronic_spectroscopy |
A molecular property describing absorption or emission of electromagnetic rad... |
| molecular_formula |
A chemical formula where numbers denote atom count |
| molecular_heat_capacity |
The amount of heat required to raise the temperature of one mole of a molecul... |
| molecular_hydration |
The number of water molecules associated with or bound to a molecule |
| molecular_mass |
The sum of the relative atomic masses of the constituent atoms of a molecule |
| molecular_property |
|
| molecular_replacement |
|
| molecular_shape |
The geometric configuration or three-dimensional arrangement of atoms within ... |
| molecular_size |
A property reflecting the spatial dimensions or volume occupied by a molecule |
| molecular_spectroscopy |
|
| molecular_spectroscopy_by_energy_state |
|
| molecular_structure |
The specific arrangement of atoms in a molecule, usually represented by chemi... |
| monoisotopic_mass |
|
| name |
name of chemical entity |
| neutron_number |
number of neutrons in an atom |
| next_in_homologous_series_from |
Next in a sequence of compounds with the same functional group and similar ch... |
| nuclear_isomer_of |
relationship that holds between two nuclear isomers, always holds if the isom... |
| nucleon_number |
number of nucleons in an atom |
| number_of_aromatic_rings |
|
| number_of_heavy_atoms |
number of of non-hydrogen atoms |
| number_of_hydrogen_bond_acceptors |
number of hydrogen bond acceptors corresponding to sum of nitrogen atoms with... |
| number_of_hydrogen_bond_donors |
number of hydrogen bond donors corresponding to sum of nitrogen and oxygen at... |
| number_of_rings |
|
| number_of_rotatable_bonds |
number of rotatable bonds corresponds to single bonds excluding following typ... |
| object |
|
| object_atom_occurrence |
|
| occurrence_of |
|
| optical_configuration |
|
| owl_subclass_of |
Holds between C and P if C owl:subClassOf P |
| oxidation_number |
The charge remaining on an atom when all ligands are removed heterolytically ... |
| participant |
|
| polymer_architecture_type |
morphological structure of a polymer |
| polymer_of |
|
| position_isomer_of |
a functional group or other substituent changes position on a parent structur... |
| property_of_atom |
|
| reaction_center |
|
| reaction_has_bidirectional_form |
|
| reaction_rate |
the overall speed of a reaction, typically measured in concentration change p... |
| reaction_rate_coefficient |
a proportionality constant that relates the reaction rate to reactant concent... |
| relative_configuration |
|
| repetition_of |
the macromolecule that is repeated |
| right_molecule |
|
| right_participants |
|
| rinchi_key_string |
A hashed representation of a RInChi string |
| score |
|
| selfies_string |
|
| short_rinchi_key_string |
|
| skeletal_isomer_of |
components of the (usually carbon) skeleton are distinctly re-ordered to crea... |
| smarts_string |
a molecular pattern matching language, related to the popular SMILES molecula... |
| smiles_string |
A string encoding of a molecular graph, no chiral or isotopic information |
| standard_atomic_weight |
|
| stereoisomer_of |
a relationship that holds between two forms of the 'same' molecule with ident... |
| stoichiometry |
|
| structural_isomer_of |
a relationship that holds between two forms of the 'same' molecule with ident... |
| subatomic_particle_count |
|
| subatomic_particle_type |
|
| subject |
|
| subject_atom_occurrence |
|
| subtype_of |
A subtype_of relationship holds between C and P if C is a more specialized fo... |
| symbol |
short symbol for chemical entity, e |
| tautomer_of |
structural isomers (constitutional isomers) of chemical compounds that readil... |
| thermophysical_property |
|
| topological_polar_surface_area |
Topological Polar Surface Area corresponding to nitrogen and oxygen atoms cal... |
| torsional_angle |
|
| transitive_conjugatated_form_of |
|
| tucan_string |
|
| type |
|
| valence |
the number of electrons that an atom uses in bonding [https://doi |
| van_der_waals_molecular_volume |
van der Waals molecular volume calculated from 2D structure using atomic radi... |
| variant_reaction_of |
|
| wurcs_representation |
|