53 results about "CADA compound" patented technology

A preferred embodiment of the present invention comprises method for planning the synthesis of one or more chemical compounds with specified chemical properties, comprising the steps of: (a) representing a space of synthesis plans, wherein each synthesis plan in the space of synthesis plans represents one or more vitual reaction schemas applied to one or more classes of virtual input reactants; (b) representing a space of virtual compounds, wherein each compound in the space of virtual compounds is a product of one or more of said synthesis plans; (c) constructing a first mapping from the space of virtual compounds to range space representing the desirability of a compound, wherein the first mapping is determined by one or more compound properties being measured; and (d) searching the space of synthesis plans for desirable compounds as represented in the range space.

The invention concerns a new method for automatically and dynamically generating hierarchical topological trees of 2D- or 3D-structural formulas for structurally characterized chemical compounds, especially drug-like molecules, wherein the molecular graph of each 2D- or 3D-structure for a chemical compound is analyzed in terms of topological key features, the Largest Topological Substructure (LTS) and the proper Topological Cluster Centre (TCC) are created for each molecular graph, the ranking of the classes of topological key features and/or the ranking within each class of topological key features present in the TCC is used to generate a connected hierarchical Topological Sequence Path (TSP) of sentinel molecules from each molecular graph, and different molecular graphs and their Topological Sequence Paths (TSPs) share common vertices for common topological key features thus growing a Topological Structure Tree (TST), each chemical compound from the input stream is attached as a leaf node to the appropriate Largest Topological Substructure (LTS) node in the tree.

The invention discloses star-shaped tetraaryl ethylene compounds. In the invention, the star-shaped tetraaryl ethylene compounds with rigid frameworks are synthesized through molecular design, each compound molecule contains one or more tetraaryl ethylene groups, and the compounds have special luminescent properties, namely the properties that the compounds almost have no fluorescence in dilute solution and fluorescence is greatly enhanced in an aggregation state or solid state. The invention also discloses a preparation method for the star-shaped tetraaryl ethylene compounds. The compounds have higher decomposition temperature and high thermal stability, and can be used as organic fluorescent materials which are applied to devices. The structural general formula of the compounds is shownin the specification, wherein X and Y are positive integers and the sum of X and Y is equal to 6.

To provide a piston ring having a hard laminate coating for excellent scuffing resistance, wear resistance and peeling resistance, which can be used in an environment of high mechanical and thermal load in engines, the piston ring is provided with a hard laminate coating as thick as 10-60 μm on its outer peripheral surface, the laminate coating being formed by alternately laminating two types or more of layers made of different compounds, each of the compound layers being made of nitride of at least one metal selected from the group consisting of Ti, Cr, Zr, V, Hf and Al.

The present invention relates to a pressure-sensitive adhesive curable with active energy beams which is useful as a pressure-sensitive adhesive and a pressure-sensitive adhesive sheet. The present invention has been made for the purpose of finding an active energy beam-curable pressure-sensitive adhesive, which is liquid at ordinary temperature, and has practical crosslinkability and curability in the absence of a photopolymerization initiator even when irradiated with visible or ultraviolet light, and gives a cured coating film which does not suffer from discoloration but is excellent in various pressure-sensitive adhesive performances as well as water resistance and heat resistance. The present invention provides a composition comprising a plurality of compounds which each have two or more maleimide groups and are liquid at ordinary temperature, wherein the plurality of compounds comprise (A) a compound having maleimide groups represented by the following formula (1), and (B) a compound having maleimide groups represented by the following formula (2), and/or a compound having maleimide groups represented by the following formula (3).

where in formula (2) R¹ and R² each represent an alkyl group, an aryl group, an arylalkyl group or a halogen atom; and in formula (3), R³ represents a propylene group or butylene group which may be substituted.

The ultraviolet light emitting device includes a substrate; a light emitting structure on the substrate, and including a plurality of compound semiconductors, each including at least a first conductive semiconductor layer, an active layer, and a second conductive semiconductor layer; a first electrode layer on the first conductive semiconductor layer; and a second electrode layer on the second conductive semiconductor layer. The first electrode layer is spaced apart from a side surface of the active layer, and is provided along a peripheral portion of the active layer. At least one of the first and second electrode layers is a reflective layer.

Described herein is a method of treating the hair. The method includes applying to the hair a hair treatment composition including one or more fluorescent compounds and rinsing the hair with water. The one or more fluorescent compounds each include a fluorophore, one or two permanent cations, one to four incipient cations, and one or more hydrophobic moieties. The incipient cations are pendant to the core structure and are neutral. The one or more fluorescent compounds enter the hair shaft after the hair treatment composition is applied to the hair. The hair treatment composition has a pH of from about 7 to about 11. The pH of the hair after rinsing is from about 3.5 to about 6. The rinsing of the hair causes one or more of the one to four incipient cations to change from neutral to positively charged inside of the hair shaft.

The invention provides a decorative coating prepared on a stainless steel substrate based on a magnetic control co-sputtering technology. A film system of the decorative coating comprises one or more compound coatings. Each compound coating is composed of silicon-chromium alloy which partially or completely react with nitrogen. The film system of the decorative coating is suitable for large-area decorative coating film coating conducted on a stainless steel strip or a stainless steel sheet. A film coating material is suitable for being combined with a stainless steel substrate material. The stainless steel substrate material has an inert corrosion-resistant protection effect. Low electrochemical potential differences exist between elements of the film coating material as well as between alloy elements of the stainless steel substrate material, and electrochemical corrosion can be prevented; the surface hardness is high; the adhesiveness to the substrate material is excellent; and a variety of different colors can be obtained.

The present invention provides a product that includes (a) a wood-based product having a pair of outer surfaces; and (b) a silicone-containing material and a compound having a dianion each located on at least a portion of at least one outer surface, and the silicone-containing material at least partially penetrates at least a portion of at least one outer surface of the wood-based product. The invention also includes methods for manufacturing such product.

Described herein is a hair treatment composition for the hair. The hair treatment composition includes one or more fluorescent compounds and one or more additional ingredients. The one or more fluorescent compounds each include a fluorophore, one or two permanent cations, and one to four incipient cations. The one to four incipient cations are pendant to the core structure and are neutral. The one or more fluorescent compounds enter the hair shaft after the hair treatment composition is applied to the hair. The hair treatment composition has a pH of from about 7 to about 11.

The invention discloses a decorative coating prepared on an aluminum substrate based on a magnetron common sputtering technology. A film system of the decorative coating comprises one or more compound coatings; each compound coating is prepared from a silicon-titanium alloy which carries out reaction with nitrogen N partially and totally. The film system of the decorative coating is suitable for carrying out large-area film plating on the decorative coating on stainless steel strip materials or stainless steel sheets; the film-plating material is suitable for being combined with the aluminum substrate material, a lower electrochemical potential difference exist between the film-plating material elements and between the film-plating material elements and alloy elements of the aluminum substrate material, so that electrochemical corrosion can be prevented; the higher surface hardness and the excellent adhesion to the substrate material are achieved, and a variety of different colors can be obtained.

The invention discloses a second-order metabolic mass spectrometry compound detection method based on visual networks. According to the method, an existing second-order metabolic mass spectrometry database is taken as the basis, a visual network establishment operation is carried out on each piece of compound second-order mass spectrometry data, network global characteristics are extracted as input characteristics of compounds, the input characteristics are trained through an SVM, a compound detection model is obtained, cross validation is carried out on the detection model by establishing a Decoy test set, the reliability and accuracy of the detection model are ensured, and the detection model is enabled to be used for detecting an actual second-order metabolic mass spectrometry compound. According to the second-order metabolic mass spectrometry compound detection method provided by the invention, the realization is simple, and the detection speed and precision of the compound are clearly improved.

The invention provides a drug screening method based on molecular shape matching. The method comprises the steps of calculating an expansion coefficient Cnlm label and a shape description factor Fnl label of a target shape by utilizing a three-dimensional Zernike function according to the target shape; by utilizing the three-dimensional Zernike function, calculating an expansion coefficient Cnlm molecule and a shape description factor Fnl module of each compound in a compound library; performing primary screening on the compound library by comparing the difference between the Fnl molecule of each compound and the Fnl label; and comparing the Cnlm molecules of the alternative compounds obtained after the primary screening with the Cnlm label, thereby carrying out secondary screening on thealternative compounds. According to the screening method, the similarity between each compound in the compound library and the target shape is measured step by step, so that the calculation amount inthe screening process is greatly reduced, the number of alternative molecules is greatly reduced, the screening efficiency is high, and the success rate of drug screening is increased.

There is provided a photoresist composition capable of forming a resist pattern with minimal LER, and a method of forming a resist pattern. This method is a method of producing a (meth)acrylic acid derivative polymer for use as a resist by radical polymerization of a monomer mixture comprising (a1) a (meth)acrylate ester with an acid dissociable, dissolution inhibiting group, and (a2) a (meth)acrylate ester with a lactone unit, wherein (a1) and (a2) utilize compounds such that when each compound (a1) and (a2) is individually subjected to homopolymerization, under identical conditions to the radical polymerization, and a residual monomer ratio is determined 10 minutes after the start of the homopolymerization, the difference between the minimum residual monomer ratio and the maximum residual monomer ratio is no more than 15 mol %.

Library of compounds or their pharmaceutically acceptable salts, each compound being associated with information on its chemical identity and structure, wherein at least two of the compounds is labelled with radioisotope characterised in that the radioisotope is an AMS active radioisotope; a solid support having a compound or its pharmaceutically acceptable salt as hereindefined bound thereto, the compound being associated with information on its chemical identity and structure and comprising a radioisotope, characterised in that the radioisotope is an AMS active radioisotope as hereinbefore defined; process for the preparation of a library of compounds as claimed in any of Claims 1 to 19 comprising radioisotope labelling a plurality of compounds, each compound being associated with information on its chemical identity and structure characterised in that labelling is with an AMS active radioisotope; a kit therefor; Method for selecting one or more candidate compounds comprising screening a library of the invention comprising AMS active radioisotope labelled compounds as hereinbefore defined and obtaining a sample from the screen or submitting a compound identified for metabolic studies and obtaining a sample therefrom, and performing, AMS detection of the sample; and use of the library, a solid support comprising radioisotope labelled compound or a method as hereinbefore defined in (bio)medical, agrochemical, environmental and like screening for further study by AMS detection.

Disclosed are accelerator/curing agent compositions for epoxy resins, comprising (a) at least one aromatic or alicyclic compound containing at least two amine moieties, such amine-containing aromatic or alicyclic compound(s) preferably having from 3 to 5 amine hydrogens per compound and preferably two primary amines per compound, (b) at least one aliphatic compound containing at least two amine moieties, such compound(s) preferably having from 2 to 4 amine hydrogens per compound and one primary and one secondary amine per compound, and (c) at least one non-reactive catalytic compound, preferably having no amine hydrogens. The compositions are useful as drop-in replacements for N-aminoethylpiperazine.

A thermosetting composition includes 30 to 70% by mass of a compound represented by Formula (1) below and 70 to 30% by mass of a compound represented by Formula (2) below:

In Formulae (1) and (2), R¹, R², R³ and R⁴ may be the same or different from one another and are each selected independently with respect to each molecule of the compounds from the group consisting of —H, —CH₃, —C(CH₃)₃ and a group represented by Formula (i) below:

In Formula (i), Y is selected from the group consisting of —O—, —CH₂— and —C(CH₃)₂—. This thermosetting composition including such benzoxazine compounds exhibits excellent solvent solubility, heat resistance and flame retardance. Thus, the composition may be provided as a thermosetting material and a varnish thereof.

Peak information is collected from an MS/MS spectrum in which the product ions generated from ions originating from a plurality of compounds are mixed. Using one of the m/z values of a plurality of ion species as precursor-ion information and the peak information of the MS/MS spectrum as product-ion information, a database search is performed to find candidate compounds for each compound, and a standard MS/MS spectrum of each candidate compound is obtained. For each combination of the candidate compounds, a virtual MS/MS spectrum is created by integrating the standard MS/MS spectra of those candidate compounds, and the degree of similarity between the virtual MS/MS spectrum and the measured MS/MS spectrum is calculated. If the candidate compounds are correct compounds, the degree of similarity will be high. Accordingly, the compound names and other results are visually presented to users in descending order of the degree of similarity.

An electric storage device having a multilayer body in which a separator layer is provided between a positive or negative first electrode and a second electrode of the opposite polarity to the first electrode, an electrolyte, and a package that holds the multilayer body and the electrolyte, and includes at least two first-polarity compound sheets, each configured by integrating a first-polarity collector electrode, a first-polarity active material layer provided on one main surface of the first-polarity collector electrode, and a separator layer that covers at least part of the one main surface. Another main surface of the first-polarity collector electrode in one of the at least two first-polarity compound sheets and another main surface of the first-polarity collector electrode in another of the first-polarity compound sheets are opposed to each other and joined via a joining layer. The joining layer contains a high-polymer having imide coupling in its main chain.