Definición de campos

uci_id: UniChEM identifier.
chembl_id: ChEMBL identifier.
molecule_type: Type of molecule (Small molecule, Protein, Antibody, Oligosaccharide, Oligonucleotide, Cell, Unknown).⁶
alogp: Calculated ALogP. Ghose-Crippen-Viswanadhan octanol-water partition coefficient (ALogP).¹ ²
aromatic_rings: number of aromatic rings. Aromatic rings are common structural components of polymers.
cx_logd: The calculated octanol/water distribution coefficient at pH7.4 using ChemAxon v17.29.0.³
cx_logp: The calculated octanol/water partition coefficient using ChemAxon v17.29.0.³
cx_most_apka: The most acidic pKa calculated using ChemAxon v17.29.0.³
cx_most_bpka: The most basic pKa calculated using ChemAxon v17.29.0.³
full_molformula: Molecular formula for the full compound (including any salt).⁴
full_mwt: Molecular weight of the full compound including any salts.⁴
hba: Number hydrogen bond acceptors.⁴
hba_lipinski: Number of hydrogen bond acceptors calculated according to Lipinski's original rules (i.e., N + O count)).⁴
hbd: Number hydrogen bond donors.⁴
hbd_lipinski: Number of hydrogen bond donors calculated according to Lipinski's original rules (i.e., NH + OH count).⁴
heavy_atoms: Number of heavy (non-hydrogen) atoms.⁴
molecular_species: Indicates whether the compound is an acid/base/neutral.⁵
mw_freebase: Molecular weight of parent compound.⁴
mw_monoisotopic: Monoisotopic parent molecular weight.⁴
num_lipinski_ro5_violations: Number of violations of Lipinski's rule of five using HBA_LIPINSKI and HBD_LIPINSKI counts.⁵
num_ro5_violations: Number of violations of Lipinski's rule-of-five, using HBA and HBD definitions.⁵
psa: Polar surface area.⁴
qed_weighted: Weighted quantitative estimate of drug likeness (as defined by Bickerton et al., Nature Chem 2012).⁴
ro3_pass: Indicates whether the compound passes the rule-of-three (mw < 300, logP < 3 etc).⁵
rtb: Number rotatable bonds.⁴
canonical_smiles: Canonical smiles, with no stereochemistry information. Generated using pipeline pilot.⁵
standard_inchi: IUPAC standard InChI for the compound.⁵
standard_inchi_key: IUPAC standard InChI key for the compound.⁵
natural_product: Indicates whether the compound is natural product-derived (currently curated only for drugs).⁶
inorganic_flag: Indicates whether the molecule is inorganic (i.e., containing only metal atoms and <2 carbon atoms).⁶
therapeutic_flag: Indicates that a drug has a therapeutic application (as opposed to e.g., an imaging agent, additive etc).⁶
biotherapeutic: A single related resource. Can be either a URI or set of nested resource data.⁶
polymer_flag: Indicates whether a molecule is a small molecule polymer (e.g., polistyrex).⁶
prodrug: Indicates that the molecule is a pro-drug (see molecule hierarchy for active component, where known).⁶
kegg_id: KEGG identifier.
formula: Molecular formula for the full compound.
exact_mass: Mass of the compound (from KEGG).
mol_weight: mass of a molecule of a substance, based on 12 as the atomic weight of carbon-12.⁸
atom: An ATOM entry represents KEGG Atom Type .¹⁰
bond: A BOND entry is defined as a pair of ATOM entries that form a chemical bond in a molecule, corresponding to many named bonds in organic chemistry and biochemistry. ¹⁰
chebi_id: ChEBI identifier.
definition: A simple definition of this compound.
mass: Returns the average mass. The relative masses are calculated from tables of relative atomic masses (atomic weights) published by IUPAC. (from CheBI).⁷
mol: ChEBI stores the two-dimensional or three-dimensional structural diagrams as connection tables in MDL molfile format.⁷
smiles: The simplified molecular-input line-entry system (SMILES) is a specification in the form of a line notation for describing the structure of chemical species using short ASCII strings.
inchi: The International Chemical Identifier (InChI) is a textual identifier for chemical substances, designed to provide a standard way to encode molecular information and to facilitate the search for such information in databases and on the web.
inchi_key: The InChIKey, sometimes referred to as a hashed InChI, is a fixed length (27 character) condensed digital representation of the InChI that is not human-understandable.
cas_id: CAS Registry Number. A CAS Registry Number is a unique and unambiguous identifier for a specific substance that allows clear communication and, with the help of CAS scientists, links together all available data and research about that substance.
substance: Full substance name as recognized by CFSAN (FDA). ⁹
regs: Code of Federal Regulations associated numbers of this compound (FDA). ⁹
syns: Synonyms of the compound (FDA).
used_for: The physical or technical effect(s) the substance has in or on food; see 21 CFR 170.3(o) for definitions. (FDA). ⁹