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109 relations: Aflatoxin, Alanine, Aliphatic compound, Amino acid, Ammonium, Aromaticity, ASCII, Atom, Bark beetle, Benzene, Bergenin, Beta-Carotene, Bicyclohexyl, Biphenyl, Blue Obelisk, Bromochlorodifluoromethane, Canonicalization, Carbon dioxide, Carbon-14, Cephalodiscus, ChemAxon, Chemical bond, Chemical Computing Group, Chemical database, Chemical element, Chemical file format, Chemical species, Chemistry Development Kit, Cis–trans isomerism, Cobalt, Copper(II) sulfate, Corwin Hansch, Cuneane, Cyclohexane, Cyclohexane-1,2-diol, Cyclopropene, Decalin, Depth-first search, Deuterated chloroform, Dimension, Duluth, Minnesota, Empirical formula, Enantiomer, Ethanol, Ethylene, Fluoroform, Furan, Gallium arsenide, Glucose, Gold, ..., Graph theory, Hemichordate, Hydrogen cyanide, Hydronium, Hydroxide, Imidazole, Indian Ocean, International Chemical Identifier, International Union of Pure and Applied Chemistry, Ion, Isomorphism, Isotope, JOELib, Line notation, Melatonin, Methyl isocyanate, Molecular configuration, Molecular graph, Molecular Query Language, Molecule editor, Nicotine, Nitrogen, OELib, Oenanthotoxin, Open Babel, Open standard, Open-chain compound, OpenEye Scientific Software, Pheromone, Propane, Propionic acid, Pyrazine, Pyrethrin, Pyridine, Pyrrole, Query language, Resin, Scale insect, Smiles arbitrary target specification, Sodium chloride, Spanning tree, Stereocenter, Stereoisomerism, String (computer science), SYBYL line notation, Thiamine, Thujone, Titanium, Toluene, Tree traversal, Trigonal bipyramidal molecular geometry, Two-dimensional space, United States Environmental Protection Agency, Vanillin, Water, Wildcard character, Wiswesser line notation, 1,2-Difluoroethylene, 1,4-Dioxane. Expand index (59 more) »
Aflatoxin
Aflatoxins are poisonous carcinogens that are produced by certain molds (Aspergillus flavus and Aspergillus parasiticus) which grow in soil, decaying vegetation, hay, and grains.
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Alanine
Alanine (symbol Ala or A) is an α-amino acid that is used in the biosynthesis of proteins.
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Aliphatic compound
In organic chemistry, hydrocarbons (compounds composed of carbon and hydrogen) are divided into two classes: aromatic compounds and aliphatic compounds (G. aleiphar, fat, oil) also known as non-aromatic compounds.
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Amino acid
Amino acids are organic compounds containing amine (-NH2) and carboxyl (-COOH) functional groups, along with a side chain (R group) specific to each amino acid.
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Ammonium
The ammonium cation is a positively charged polyatomic ion with the chemical formula.
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Aromaticity
In organic chemistry, the term aromaticity is used to describe a cyclic (ring-shaped), planar (flat) molecule with a ring of resonance bonds that exhibits more stability than other geometric or connective arrangements with the same set of atoms.
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ASCII
ASCII, abbreviated from American Standard Code for Information Interchange, is a character encoding standard for electronic communication.
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Atom
An atom is the smallest constituent unit of ordinary matter that has the properties of a chemical element.
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Bark beetle
A bark beetle is one of about 220 genera with 6,000 species of beetles in the subfamily Scolytinae.
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Benzene
Benzene is an important organic chemical compound with the chemical formula C6H6.
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Bergenin
Bergenin, alias cuscutin, is trihydroxybenzoic acid glycoside.
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Beta-Carotene
β-Carotene is an organic, strongly colored red-orange pigment abundant in plants and fruits.
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Bicyclohexyl
Bicyclohexyl, also known as dicyclohexyl or bicyclohexane, is an organic chemical with the formula C12H22 and a molecular mass of 166.303 g mol−1.
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Biphenyl
Biphenyl (or diphenyl or phenylbenzene or 1,1′-biphenyl or lemonene) is an organic compound that forms colorless crystals.
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Blue Obelisk
Blue Obelisk is an informal group of chemists who promote open data, open source, and open standards; it was initiated by Peter Murray-Rust and others in 2005.
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Bromochlorodifluoromethane
Bromochlorodifluoromethane, also known by the trade name Halon 1211, or BCF, or Halon 1211 BCF, or Freon 12B1, is a haloalkane with the chemical formula CF2ClBr.
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Canonicalization
In computer science, canonicalization (sometimes standardization or normalization) is a process for converting data that has more than one possible representation into a "standard", "normal", or canonical form.
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Carbon dioxide
Carbon dioxide (chemical formula) is a colorless gas with a density about 60% higher than that of dry air.
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Carbon-14
Carbon-14, 14C, or radiocarbon, is a radioactive isotope of carbon with an atomic nucleus containing 6 protons and 8 neutrons.
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Cephalodiscus
Cephalodiscus is a genus of hemichordates in the order Cephalodiscida.
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ChemAxon
ChemAxon is a software company specializing in application programming interfaces and end user applications for cheminformatics and life science research with headquarters in Budapest, Hungary and Cambridge, Massachusetts.
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Chemical bond
A chemical bond is a lasting attraction between atoms, ions or molecules that enables the formation of chemical compounds.
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Chemical Computing Group
Chemical Computing Group is a software company specializing in research software for computational chemistry, bioinformatics, cheminformatics, docking, pharmacophore searching and molecular simulation.
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Chemical database
A chemical database is a database specifically designed to store chemical information.
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Chemical element
A chemical element is a species of atoms having the same number of protons in their atomic nuclei (that is, the same atomic number, or Z).
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Chemical file format
This article discusses some common molecular file formats, including usage and converting between them.
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Chemical species
A chemical species is a chemical substance or ensemble composed of chemically identical molecular entities that can explore the same set of molecular energy levels on a characteristic or delineated time scale.
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Chemistry Development Kit
The Chemistry Development Kit (CDK) is computer software, a library in the programming language Java, for chemoinformatics and bioinformatics.
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Cis–trans isomerism
Cis–trans isomerism, also known as geometric isomerism or configurational isomerism, is a term used in organic chemistry.
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Cobalt
Cobalt is a chemical element with symbol Co and atomic number 27.
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Copper(II) sulfate
Copper(II) sulfate, also known as cupric sulfate, or copper sulphate, is the inorganic compound with the chemical formula CuSO4(H2O)x, where x can range from 0 to 5.
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Corwin Hansch
Corwin Herman Hansch (October 6, 1918 – May 8, 2011) was a Professor of Chemistry at Pomona College in California.
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Cuneane
Cuneane (C8H8, Pentacyclooctane) is a saturated hydrocarbon.
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Cyclohexane
Cyclohexane is a cycloalkane with the molecular formula C6H12 (the alkyl is abbreviated Cy).
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Cyclohexane-1,2-diol
Cyclohexane-1,2-diol is a chemical compound found in castoreum.
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Cyclopropene
Cyclopropene is an organic compound with the formula 34.
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Decalin
Decalin (decahydronaphthalene, also known as bicyclodecane), a bicyclic organic compound, is an industrial solvent.
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Depth-first search
Depth-first search (DFS) is an algorithm for traversing or searching tree or graph data structures.
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Deuterated chloroform
Deuterated chloroform (CDCl3), also known as chloroform-d, is an isotopologue of chloroform (CHCl3) in which the hydrogen atom ("H") is replaced with a deuterium (heavy hydrogen) isotope ("D").
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Dimension
In physics and mathematics, the dimension of a mathematical space (or object) is informally defined as the minimum number of coordinates needed to specify any point within it.
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Duluth, Minnesota
Duluth is a major port city in the U.S. state of Minnesota and the county seat of Saint Louis County.
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Empirical formula
In chemistry, the empirical formula of a chemical compound is the simplest positive integer ratio of atoms present in a compound.
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Enantiomer
In chemistry, an enantiomer, also known as an optical isomer (and archaically termed antipode or optical antipode), is one of two stereoisomers that are mirror images of each other that are non-superposable (not identical), much as one's left and right hands are the same except for being reversed along one axis (the hands cannot be made to appear identical simply by reorientation).
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Ethanol
Ethanol, also called alcohol, ethyl alcohol, grain alcohol, and drinking alcohol, is a chemical compound, a simple alcohol with the chemical formula.
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Ethylene
Ethylene (IUPAC name: ethene) is a hydrocarbon which has the formula or H2C.
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Fluoroform
Fluoroform is the chemical compound with the formula CHF3.
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Furan
Furan is a heterocyclic organic compound, consisting of a five-membered aromatic ring with four carbon atoms and one oxygen.
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Gallium arsenide
Gallium arsenide (GaAs) is a compound of the elements gallium and arsenic.
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Glucose
Glucose is a simple sugar with the molecular formula C6H12O6.
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Gold
Gold is a chemical element with symbol Au (from aurum) and atomic number 79, making it one of the higher atomic number elements that occur naturally.
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Graph theory
In mathematics, graph theory is the study of graphs, which are mathematical structures used to model pairwise relations between objects.
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Hemichordate
Hemichordata is a phylum of marine deuterostome animals, generally considered the sister group of the echinoderms.
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Hydrogen cyanide
Hydrogen cyanide (HCN), sometimes called prussic acid, is a chemical compound with the chemical formula HCN.
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Hydronium
In chemistry, hydronium is the common name for the aqueous cation, the type of oxonium ion produced by protonation of water.
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Hydroxide
Hydroxide is a diatomic anion with chemical formula OH−.
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Imidazole
Imidazole is an organic compound with the formula C3N2H4.
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Indian Ocean
The Indian Ocean is the third largest of the world's oceanic divisions, covering (approximately 20% of the water on the Earth's surface).
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International Chemical Identifier
The IUPAC International Chemical Identifier (InChI or) 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.
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International Union of Pure and Applied Chemistry
The International Union of Pure and Applied Chemistry (IUPAC) is an international federation of National Adhering Organizations that represents chemists in individual countries.
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Ion
An ion is an atom or molecule that has a non-zero net electrical charge (its total number of electrons is not equal to its total number of protons).
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Isomorphism
In mathematics, an isomorphism (from the Ancient Greek: ἴσος isos "equal", and μορφή morphe "form" or "shape") is a homomorphism or morphism (i.e. a mathematical mapping) that can be reversed by an inverse morphism.
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Isotope
Isotopes are variants of a particular chemical element which differ in neutron number.
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JOELib
JOELib is computer software, a chemical expert system used mainly to interconvert chemical file formats.
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Line notation
Line notation is a typographical notation system using ASCII characters, most often used for chemical nomenclature.
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Melatonin
Melatonin, also known as N-acetyl-5-methoxy tryptamine, is a hormone that is produced by the pineal gland in animals and regulates sleep and wakefulness.
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Methyl isocyanate
Methyl isocyanate (MIC) is an organic compound with the molecular formula CH3NCO.
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Molecular configuration
The molecular configuration of a molecule is the permanent geometry that results from the spatial arrangement of its bonds.
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Molecular graph
In chemical graph theory and in mathematical chemistry, a molecular graph or chemical graph is a representation of the structural formula of a chemical compound in terms of graph theory.
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Molecular Query Language
The Molecular Query Language (MQL) was designed to allow more complex, problem-specific search methods in chemoinformatics.
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Molecule editor
A molecule editor is a computer program for creating and modifying representations of chemical structures.
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Nicotine
Nicotine is a potent parasympathomimetic stimulant and an alkaloid found in the nightshade family of plants.
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Nitrogen
Nitrogen is a chemical element with symbol N and atomic number 7.
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OELib
OELib was an Open Source Cheminformatics library.
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Oenanthotoxin
Oenanthotoxin is a toxin extracted from hemlock water dropwort (Oenanthe crocata) and other plants of the genus Oenanthe.
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Open Babel
Open Babel is computer software, a chemical expert system mainly used to interconvert chemical file formats.
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Open standard
An open standard is a standard that is publicly available and has various rights to use associated with it, and may also have various properties of how it was designed (e.g. open process).
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Open-chain compound
In chemistry, an open-chain compound (also spelled as open chain compound) or acyclic compound (Greek prefix "α", without and "κύκλος", cycle) is a compound with a linear structure, rather than a cyclic one.
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OpenEye Scientific Software
OpenEye Scientific Software is an American software company which develops large-scale molecular modelling applications and toolkits.
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Pheromone
A pheromone (from Ancient Greek φέρω phero "to bear" and hormone, from Ancient Greek ὁρμή "impetus") is a secreted or excreted chemical factor that triggers a social response in members of the same species.
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Propane
Propane is a three-carbon alkane with the molecular formula C3H8.
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Propionic acid
Propionic acid (from the Greek words protos, meaning "first", and pion, meaning "fat"; also known as propanoic acid) is a naturally occurring carboxylic acid with chemical formula C2H5COOH.
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Pyrazine
Pyrazine is a heterocyclic aromatic organic compound with the chemical formula C4H4N2.
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Pyrethrin
The pyrethrins are a class of organic compounds normally derived from Chrysanthemum cinerariifolium that have potent insecticidal activity by targeting the nervous systems of insects.
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Pyridine
Pyridine is a basic heterocyclic organic compound with the chemical formula C5H5N.
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Pyrrole
Pyrrole is a heterocyclic aromatic organic compound, a five-membered ring with the formula C4H4NH.
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Query language
Query languages or data query languages (DQLs) are computer languages used to make queries in databases and information systems.
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Resin
In polymer chemistry and materials science, resin is a "solid or highly viscous substance" of plant or synthetic origin that is typically convertible into polymers.
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Scale insect
The scale insects are small insects of the order Hemiptera, suborder Sternorrhyncha.
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Smiles arbitrary target specification
SMiles ARbitrary Target Specification (SMARTS) is a language for specifying substructural patterns in molecules.
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Sodium chloride
Sodium chloride, also known as salt, is an ionic compound with the chemical formula NaCl, representing a 1:1 ratio of sodium and chloride ions.
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Spanning tree
In the mathematical field of graph theory, a spanning tree T of an undirected graph G is a subgraph that is a tree which includes all of the vertices of G, with minimum possible number of edges.
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Stereocenter
In a molecule, a stereocenter is a particular instance of a stereogenic element that is geometrically a point.
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Stereoisomerism
In stereochemistry, stereoisomers are isomeric molecules that have the same molecular formula and sequence of bonded atoms (constitution), but differ in the three-dimensional orientations of their atoms in space.
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String (computer science)
In computer programming, a string is traditionally a sequence of characters, either as a literal constant or as some kind of variable.
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SYBYL line notation
The SYBYL line notation or SLN is a specification for unambiguously describing the structure of chemical molecules using short ASCII strings.
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Thiamine
Thiamine, also known as thiamin or vitamin B1, is a vitamin found in food, and manufactured as a dietary supplement and medication.
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Thujone
No description.
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Titanium
Titanium is a chemical element with symbol Ti and atomic number 22.
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Toluene
Toluene, also known as toluol, is an aromatic hydrocarbon.
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Tree traversal
In computer science, tree traversal (also known as tree search) is a form of graph traversal and refers to the process of visiting (checking and/or updating) each node in a tree data structure, exactly once.
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Trigonal bipyramidal molecular geometry
In chemistry a trigonal bipyramid formation is a molecular geometry with one atom at the center and 5 more atoms at the corners of a triangular dipyramid.
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Two-dimensional space
Two-dimensional space or bi-dimensional space is a geometric setting in which two values (called parameters) are required to determine the position of an element (i.e., point).
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United States Environmental Protection Agency
The Environmental Protection Agency is an independent agency of the United States federal government for environmental protection.
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Vanillin
Vanillin is a phenolic aldehyde, which is an organic compound with the molecular formula C8H8O3.
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Water
Water is a transparent, tasteless, odorless, and nearly colorless chemical substance that is the main constituent of Earth's streams, lakes, and oceans, and the fluids of most living organisms.
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Wildcard character
In software, a wildcard character is a kind of placeholder represented by a single character, such as an asterisk, which can be interpreted as a number of literal characters or an empty string.
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Wiswesser line notation
Wiswesser line notation, also referred to as WLN, invented by William J. Wiswesser in 1949, was the first line notation capable of precisely describing complex molecules.
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1,2-Difluoroethylene
1,2-Difluoroethylene, also known as 1,2-difluoroethene, is an organofluoride with the molecular formula C2H2F2.
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1,4-Dioxane
1,4-Dioxane is a heterocyclic organic compound, classified as an ether.
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Redirects here:
SMILES, Simplified Molecular Input Line Entry Specification, Simplified input line entry specification, Simplified molecular Input line entry specification, Simplified molecular input line entry specification, Simplified molecular input line entry system, Simplified molecular-input line-entry specification.
References
[1] https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system
