]> Molecule Ontology (primitive) en Michel Dumontier An ontology of molecule and its properties. application/rdf+xml Dumontier Lab 2.0 Mykola Konyk 2007-10-01 acyclic The quality of having an open chain structure. aromatic The quality of having delocalized electrons. aromatic bond A bond in which the electrons are delocalized across multiple atoms. aromatic ring A ring in which the electrons are delocalized across all bonds in the ring. aromaticity The quality of a conjugated ring of unsaturated bonds, lone pairs, or empty orbitals exhibit a stabilization stronger than would be expected by the stabilization of conjugation alone. CAS name A name given by the Chemical Abstracts Service (CAS). bond The attractive interaction between atoms. component count A count of the number of components. cyclic The quality of having atoms connected together in a loop. cyclicity The quality of the arrangement of atoms in a molecule. defined stereo atom count A count of the number of defined stereo atoms. defined stereo bond count A count of the number of stereo bonds. double bond A covalent bond in which two electron pairs are shared between two atoms. heterocyclic The quality of having a hetero atom in a connected ring of atoms. hetero cyclic ring A ring containing a hetero atom. homocyclic The quality of a single atom type connected to form a ring. homo cyclic ring A ring where the atoms are of a single type. hydrogen bond acceptor count A count of the number of hydrogen bond acceptors. hydrogen bond donor count A count of the number of hydrogen bond donors. inchi An identifier that unambiguously specifies the composition, connectivity and stereochemistry of a chemical. Example: InChI=1/C17H19N3 /c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16 /h1-10H,11-14H2,(H,18,19) /f /h18H (for CID:2200) isotopic atom count A count of the number of isotopic atoms. molecular formula Example: C114-H208-N2-O39 (for CID:2200) An identifier that specifies the type and number of atoms in a molecule. identifier A lexical token that names an entity. molecule A collection of atoms of definite composition and connectivity held together by chemical bonds. monoisotopic weight The monoisoptic mass of a molecule. name A label for an entity. non aromatic The quality of aromaticity in which there is no delocalization of electrons across bonds. non aromatic ring A ring in which there is no delocalization of electrons across bonds. non hydrogen atom count The count of the number of non-hydrogen atoms partition coefficient A measured property of differential solubility of a compound in two solvents. polar surface area The area of a polar surface. pubchem cid An compound identifier assigned by the PubChem database ring A series of atoms connected together to form a loop or cycle. rotatable bond count The count of the number of rotatable bonds. canonical smiles An identifier that uniquely describes the composition and connectivity of a chemical compound. Example: C1CN=C(N1)CN(CC2=CC=CC=C2)C3=CC=CC=C3 (for CID:2200) isomeric smiles A chemical identifier that includes extensions to support the specification of isotopes, chirality, and configuration about double bonds. Example: C1CN=C(N1)CN(CC2=CC=CC=C2)C3=CC=CC=C3 (for compound 2200) single bond A bond in which one electron pair is shared by two atoms. source The origin of the resource or information. stereo bond A bonds in which atoms are located below or above the plane of drawing. stereo hash bond A stereo bond in which an atom is located below the plane of drawing. stereo wedge bond A stereo bond in which an atom is located above the plane of drawing. systematic name A name that provides a unique identifier to some entity. tautomer count A count of the number of tautomers in a molecule. total formal charge A count of the total formal charge. traditional name A name that is traditionally used to label an entity. triple bond A bond in which three electron pairs are shared between two atoms. undefined stereo atom count A count of the number of undefined stereo centers. undefined stereo bond count A count of the number of undefined stereo bonds.