JPH0740270B2 - Recording / searching method for chemical reaction information - Google Patents

Description

Description: FIELD OF THE INVENTION The present invention relates to a method for recording and retrieving chemical reaction information, and more specifically, recording and retrieving related information on a substance involved in a chemical reaction. It is about the method.

[Technical Background of the Invention] In recent years, with the development of computers, various methods have been proposed and are being used for recording structural information of chemical substances, particularly organic compounds. The amount of organic compounds and organic chemical reactions that have been studied and elucidated to date has reached enormous amounts. However, it is possible to effectively utilize this known information to search for known chemical substances or chemical reactions in a short time. Furthermore, it is desired to find a method for synthesizing a novel substance having desired properties. To that end, as a form of expression of chemical substances and chemical reactions, a computer can process (that is, a computer can make logical judgments) instead of a conventional chemical structural formula that makes it easy for an engineer to grasp the structural characteristics. ) It is required to develop and utilize forms of expression.

As a method of recording chemical substances, WLN (Wiswesser Linear)
Notation) and other linear notations are the typical ones, and details are given in, for example, WTWipke,
SRHeller, RJFeldmann, E.Hyde (Eds): “Computer
Representation and Manipulation of Chemical Inform
ation "(John Wiley and Sons, New York, 1974) [Wipke, Heller, Feldman, Hyde (eds.):" Computer representation and handling of chemical information "(John Willie and Sons)]. Join table (conn
ection table) is a list of, for example, the types of each atom in the structural formula of a chemical substance, the atoms of the partner that binds to it, the types of bonds, etc. There is an advantage that you can search in units.

Also, a method for recording information on the structural change (chemical reaction) of a chemical substance has been proposed, but a satisfactory expression method has not been known so far. For example,
As a method of recording information on chemical reactions, there is a method using a reaction code. Specifically, J.Valls, O.Scheiner: “C
hemical Information Systems ", E. Ash, E. Hyde (Eds),
(Ellis Horwood Limited, 1975) p.241-258 [bar,
Shiner: "Chemical Information System", Ash, Hyde, Ed. (Eris Hoawood Co.)], MA
Lobeck, Angew.Chem.Intern.Ed.Engl., 9 , 578 (1970)
[Lovec, Angevante Chemie International Edition in English] and HJZiegler, J.Chem.Inf.Comput.Sc
i., 19 , 141 (1979) [Ziegler, Journal of the
Chemical Information and Computational Science]. This method has a drawback in that when a new chemical reaction is found, it cannot be recorded because the viewpoint of expressing the chemical reaction is fixed. Further, since the structural information of the chemical substance and the information of its change are recorded in separate forms, there is a drawback that effective information retrieval cannot be performed.

In addition, a recording method devised from the standpoint of designing a synthetic route for a chemical substance is also known. For example, EJCorey, RD
Cramer, WJHowe, J.Am.Chem.Soc., 94 , 440 (1972) [Cori, Cramer, Hohe, Journal of American Chemical Society], I.Ugi, J.Bauer, J.Braud
t, J.Friedrich, J.Gasteiger, L.Jochum, W.Schubert, Ange
w.Chem.Intern.Ed.Engl., 18 , 111 (1979) [Ugi, Bauer, Blaut, Friedrich, Gasteiger, Jocham, Schubert, Angevante Chemie International Edition in English] There is a way. However, this method is not suitable for recording individual chemical reactions.

Note that the present applicant has a method of recording and storing chemical reaction information by using an imaginary transition structure and / or a binding table, and various partial structures by performing graphic processing or arithmetic processing on the imaginary transition structure and / or the binding table. Patent applications have already been filed for the method for obtaining the compound, and the method for searching for the chemical reaction and the structure of substances involved in the reaction by using these methods (Japanese Patent Application Nos. 60-177345, 60-185386, 60-185386, 60-197463
No. 60-213184, No. 60-221087, etc.).

SUMMARY OF THE INVENTION It is an object of the present invention to provide a processing method for recording / searching in association with chemical reaction information and related information about a substance involved in the chemical reaction.

In particular, it is an object of the present invention to provide a processing method for making it possible to search and display and record by computer processing related information on a substance involved in a chemical reaction based on the chemical reaction information.

That is, the present invention topologically superimposes the structure of the starting material and the structure of the product of a chemical reaction that produces at least one product from at least one starting material,
Differentiating between (1) the bond between the nodes that commonly exist in the starting material and the product, (2) the bond between the nodes that exist only in the starting material, and (3) the bond between the nodes that exist only in the product. Create a bond table to represent the relevant information selected from the group consisting of substance name, molecular formula, weight, volume, number of moles, purity, physical properties, spectral information, stereochemistry and yield of substances involved in the chemical reaction. Attaching at least one identification code attached to this binding table;
A step of recording and storing the obtained connection table in a recording medium attached to a computer; and performing a computer process by using the connection between the nodes and the identification code in the above-mentioned recorded and stored connection table. The method for recording / searching chemical reaction information includes the step of searching the related information together with the information on the chemical reaction.

In addition, the present invention topologically superimposes the structure of the starting material and the structure of the product in a chemical reaction in which at least one starting material is produced from at least one starting material under the participation of a catalyst, and (1) the starting material and Separately represents the bonds between the nodes that are commonly present in the generated substances, (2) the bonds between the nodes that are present only in the starting substances, and (3) the bonds between the nodes that are present only in the produced substances, and further make the catalyst independent. A bond table represented as a node of is created, and a relation selected from the group consisting of substance name, molecular formula, weight, volume, number of moles, purity, physical property information, spectral information, stereochemistry and yield of substances involved in the chemical reaction. Attaching at least one identification code associated with the information to this binding table;
A step of recording and storing the obtained binding table in a recording medium attached to a computer; and a computer processing using the binding between the nodes, the node of the catalyst and the identification code in the above recorded and stored binding table. And a method of recording / retrieving chemical reaction information, which includes the step of retrieving the relevant information together with the information of the chemical reaction by carrying out.

According to the method of the present invention, the related information on the starting material, the produced material, and the material related to the chemical reaction such as the catalyst (in the present invention, the substance name, molecular formula, weight, volume, number of moles, purity, physical property value) , Spectral information, stereochemistry, and one or more information selected from yields) is attached to the binding table derived from the imaginary transition structure as a unique identification code, and chemical reaction information is obtained through this identification code. Corresponding information can be associated, recorded, and searched at any time.

The above imaginary transition structure
s, hereinafter abbreviated as ITS) means the structural change of a substance involved in a chemical reaction, (1) a bond existing only in a starting material, (2) a bond existing only in a product, and (3)
A two-dimensional or three-dimensional structural diagram (figure) that is represented by distinguishing into three types of bonds that are common to both.
This structure diagram is easy for engineers to familiarize themselves with in accordance with the conventional structural formula and three-dimensional structure diagram of a compound,
In addition, the chemical reaction can be expressed in a form that can be easily understood.

Further, the connection table is a simple and clear list consisting of combinations of the types of nodes in a chemical reaction, the partner nodes that bind to the nodes, and the connections between these nodes, which are distinguished by being classified into the above three types. Yes, and this binding table allows chemical reaction information to be stored and stored in a recording medium without requiring a large capacity. In particular, the use of a binding table as a registration form facilitates the processing of information by a computer and facilitates the registration of chemical reactions, which facilitates the storage and management of such information.

In the above imaginary transition structure and bond table, a chemical reaction is basically expressed by a simple expression of a bond between a node (a node) composed of atoms, atomic groups, etc. and a node in a reaction system. The bond between them is represented by being distinguished into the above three types. Therefore, the imaginary transition structure and the binding table registered in the computer are not only chemical reactions, but also chemical substances involved in the reaction (starting substances and producing substances of the reaction, etc.)
It also includes information about.

Further, in the present invention, an identification code is further attached to the binding table (and the imaginary transition structure), and the identification code indicates the amount of the starting material used, the yield of the product, the amount of the catalyst or various kinds of these materials. By associating physical properties (melting point, boiling point, etc.), stereochemistry, etc., it is possible to easily extract relevant information (referred to as "unit information items") about the substances involved in the reaction in association with the chemical reaction. be able to. That is, when the chemical reaction information recorded and stored in the above-described form is searched to derive one chemical reaction, the related information can be easily derived based on the identification code. Obtaining this related information is a great help for comprehensive understanding of chemical reactions, understanding of implementation and products, etc., and applicability, and it is possible to enhance the usability and versatility of reaction information. .

In particular, by attaching the identification code to the node and / or the bond, it is possible to clearly associate each related information with each of the starting material, the produced material, and the catalyst.

The binding table (and the imaginary transition structure) with the identification code can be recorded and stored in a computer, further recorded on a blank sheet, or displayed on a screen such as a CRT. In addition, these related information can be recorded on a blank sheet of paper or displayed on a screen such as a CRT together with the imaginary transition structure or alone.
Further, it can be recorded and stored in an appropriate recording medium.

Further, when processing the chemical reaction information, how to process the information about the catalyst is a big problem, but as a result of various studies on the catalyst, the present inventor found that at least two kinds of catalysts exist in information processing. I found out what to do. According to the present invention, the role of the catalyst in the reaction process can be accurately described regardless of the type of the catalyst. That is, by representing the catalysts involved in the reaction as independent nodes, the binding table (and the imaginary transition structure) also contains information about the catalyst. Further, in this case, the action of the catalyst in the reaction process can be clearly shown on the imaginary transition structure.

Further, since information on chemical reactions can be efficiently searched based on the registered reaction information in a short time, the time required for collecting and investigating information in individual research of engineers is shortened, and The density of information available can be increased to facilitate research.

In addition to these advantages, in the method of the present invention, by combining the chemical reaction information and the related information associated therewith, the information on the substances involved in the reaction is also used together. Therefore, structural analysis of chemical substances, molecular modeling, and heuristic analysis of organic synthesis, which are highly demanded by engineers involved in drug manufacturing, etc.
It is possible to Furthermore, partial structure search of chemical substances, structure-activity relationship, automatic structure determination of unknown compounds,
Of reaction mechanism and reaction product when complex and complex compounds are reacted under certain conditions (mechanistic evaluati
on of organic reaction) can be carried out within a sufficiently practical range within a short time.

[Structure of the Invention] In the chemical reaction information recording / retrieval processing method of the present invention, a bond between nodes is composed of a bond existing only in the starting material, a bond existing only in the produced material, and a bond common to both. An operation to attach a unique identification code to the chemical reaction information described as an imaginary transition structure and / or a binding table that is distinguished in three types, and the same identification code to the related information about the substances involved in the reaction Then, the corresponding information is associated with each other, and the reaction information and the related information are associated with each other via the identification code.

The method of the present invention will be described below by taking the reaction of hydrolyzing ethyl acetate with hydrochloric acid as an example.

This chemical reaction is represented by CH ₃ COOCH ₂ CH ₃ + H ₂ O + HCl → CH ₃ COOH + CH ₃ CH ₂ OH + HCl (reaction formula 1). The imaginary transition structure (ITS) of the reaction can be expressed as follows, for example.

here, Represents the bonds that are commonly present in the starting material and the product, Represents a bond that is only present in the starting material, and the iii) symbol ... Represents a bond that is only present in the product material.

That is, the imaginary transition structure (ITS) is a two-dimensional or three-dimensional structure in which the structure of the starting material and the structure of the generated material are topologically overlapped and the bonds between the respective nodes are distinguished by the above three types i) to iii). The original structure. Note that "topologically superimposing" specifically means that the nodes appearing in the structure of the starting material and the nodes appearing in the structure of the produced material are matched and these structures are combined into one.

In the above imaginary transition structure (ITS), the nodes of the substances involved in the chemical reaction may be represented by the atoms contained in the original system (starting substance group) and the producing system (producing substance group) as a unit. , Or a methyl group [above node (1),
(5)], a functional group such as a methylene group [node (4) above] or the like. When expressing a chemical reaction, some of the nodes appearing in the original system and the producing system may be omitted.

Also, the distinction between the three types of bonds is not limited to the display by the symbols such as i) to iii) above, and may be displayed by simple characters such as numbers (1, 2, 3) or the color (black). , Red, green) and the like, any means may be used as long as the user can judge by the five senses and computer processing is possible.

In the following, i) a common bond to the starting material and the product Is called a "colorless bond" or a constant bond (par-bond), and ii) a bond that exists only in the starting material. Is called "out-bond", iii) The bond (symbol ...) that exists only in the product is called "in-bond", and the out-bond and the in-bond are collectively called. Are called "colored bonds", and these three types of bonds appearing in the imaginary transition structure are collectively called "imaginary bonds".

Specifically, Table 1 shows the types of bonds appearing in the imaginary transition structure. In addition, in Table 1, the numerical value on the side means an index of bond entry and exit.

In Table 1, for example, the bond represented by the symbol "..." Is a single in-bond and can be represented by a pair of numbers (0 + 1). Here, 0 means that there is no bond in the original system before the reaction, and +1 means that a single bond has occurred in the produced system after the reaction. Similarly, The bond represented by is a single out-bond and is represented by (1-1). There is a single bond in the original system before the reaction, but the single bond disappears in the production system after the reaction. It means that The bond represented by (2-1) is a double bond singly cleaved, It is written in.

Thus the type of bond is also a pair of numbers: (a, b)
[Where a is an integer that represents the bond multiplicity in the starting material, and b is an integer that represents the change in the bond multiplicity in the chemical reaction], and this can be represented by the “complex bond number” (complex bond number).
bond number) or “imaginary multipl”
icity). The comma (,) in the notation (a, b) may be omitted. According to this notation, even if the coupling multiplicity is two or more, it can be simply expressed. In addition, it is a particularly preferable method for recording and storing chemical reactions because it does not require much storage capacity and can be directly processed by a computer, and is an expression method that is preferably used when creating a binding table described below.

An identification code associated with relevant information (unit information item) about the substance involved in the reaction is attached to the imaginary transition structure.

Here, the substances involved in the reaction include, specifically, a starting material (ethyl acetate in Reaction Scheme 1), a product (acetic acid)
And catalyst (hydrochloric acid). The unit information items are molecular formulas, names, weights, volumes, number of moles, purity, physical properties (melting point, boiling point, specific gravity, etc.), spectral information (visible, UV, IR, NMR, mass spectra, etc.) of these substances. , Stereochemistry (R, S, cis, trans, etc.) and, in the case of a product, yield and the like. If the catalyst is not described in the ITS, the unit information item can include the catalyst.

At least one identification code associated with at least one of these unit information items is attached to the imaginary transition structure.

As the identification code, as shown in ITS1, [-1],
Symbols such as [+1] and [# 1] are used. here,
"-" Means starting material, "+" means produced material, "#" means catalyst, and serial numbers are used when unit information items are associated with two or more starting materials (or produced materials or catalysts). Attached.

However, the identification code is not limited to the above-mentioned symbols, and any numerical value, alphabet, other symbols and these, as long as they are not confused with the node, the bond and the computer represented in the imaginary transition structure and are readable by the computer, Can be used.

As shown in ITS1, the identification code can be attached to the node (node (2) C in ethyl acetate and acetic acid, node (11) Cl in hydrochloric acid) that becomes the nucleus of the reaction in the substance. Alternatively, it may be attached to a bond serving as a nucleus of the reaction. In the above-mentioned ITS1, for example, in the case of ethyl acetate, between nodes (2) and (3) For acetic acid, the bond (...) between nodes (2) and (7), and for hydrochloric acid, between nodes (10) and (11) It is possible to attach an identification code corresponding to each.

By assigning an identification code to a node or a bond in the imaginary transition structure, the correspondence with the unit information item can be further clarified.

Alternatively, as the identification code, as shown below, the operation of extracting the original system and the generation system [respectively, "projection on original system" (pr
ojection to the starting stage, abbreviated as PS),
"Projection to the product stag"
e, abbreviated as PP)]]. In this case, for easy understanding, the substances obtained by the PS operation are marked with “−” and “#”, and the substances obtained by the PP operation are marked with “+” and “#”. It is preferable to attach it.

Further, the identification code may be associated with the PS operation and the PP operation itself.

In addition, the PS operation ignores the input coupling (symbols ...) from the imaginary transition structure (ITS1) Is an operation that regards a constant bond as a constant bond, and the PP operation is an operation that ignores an output bond from ITS1 and regards an incoming bond as a constant bond. Details of the PS operation and PP operation are described in the above-mentioned Japanese Patent Application No. 60-185386.

A chemical reaction can also be represented as a connection table that contains information about each node, the node of the binding partner that binds to the node, and the binding between the nodes.

The binding table for the hydrolysis reaction of the above ester is shown in Table 2. The connection table also includes information on the two-dimensional coordinates (xy coordinates) of each node.

As shown in Table 2, the binding table shows all nodes and their two-dimensional coordinates (node (node (ethyl acetate, water, hydrochloric acid)) and production system (acetic acid, ethanol, hydrochloric acid) involved in the hydrolysis reaction. 1) is the origin), all nodes connected to each node, and types of connections between these nodes are listed in the order of node numbers.

Further, in the present invention, the binding table is provided with an identification code associated with the unit information item for the substance involved in the reaction. In Table 2, the identification code (-1, +1,
# 1) is attached. Also in the case of attaching to the connection table, the identification code is not limited to these symbols as in the above, and it can be attached to a connection other than the node.

As described above, it is possible to create a connection table based on the imaginary transition structure of the reaction, and conversely, if the connection table contains the position information of each node, create an imaginary transition structure from the connection table. You can In other words, it can be said that the imaginary transition structure and the binding table form a one-sided relationship as a registration and display form of chemical reaction information. In the connection table, as described above, the input information regarding the position coordinates and the like of each node may be written together.

Next, the handling of the catalyst will be described.

The catalysts can be roughly classified into two types, which are the above-mentioned actions. First, HCl is the same as the molecular species before and after the reaction (obtained by subjecting ITS1 to PS and PP operations) like hydrochloric acid in the above-mentioned ethyl acetate hydrolysis reaction (Scheme 1). , If the nodes are numbered and distinguished, each node contains a separate node (ITS1
See). Since they are chemically the same, they are regarded as catalysts. In this way, when substances having the same molecular species but different nodes appear in both the original system and the production system, this substance is referred to as a first-class catalyst.

Second, the molecular species and nodes are the same before and after the reaction, and they appear as independent substructures consisting of only constant bonds in ITS. An independent substructure is a substructure that consists of a group of nodes that have no connection with other parts of the ITS. Such an independent partial structure connected by a constant bond can be regarded as a catalyst because it appears as it is in the original system and the product system when the ITS is subjected to PS and PP operations. This is called a second type catalyst. An independent partial structure consisting of a single node is also included in the second type catalyst.

The second type catalyst will be specifically described by taking as an example the reaction of hydrogenating cyclohexene with a palladium catalyst to obtain cyclohexane.

This chemical reaction is represented by the following reaction formula.

The imaginary transition structure of the reaction can be represented as follows, for example.

Table 3 shows the binding table corresponding to ITS2. The display coordinates are omitted in Table 3.

The catalyst Pd appears as an independent substructure [single node (9)] in ITS2. When PS and PP operations are performed on ITS2, the following original system and production system are obtained.

Such independent substructures that do not contain colored bonds (in and out bonds) are considered catalysts. Whether or not the structure is an independent partial structure can be determined and detected, for example, by tracing the binding relationship in a binding table.

Further, the unit information item relating to the cyclohexene of the original system can be stored in association with the identification code [-1] attached to ITS2, and the unit information item relating to cyclohexane of the producing system can be stored in association with [+1]. be able to. Similarly, the unit information item of the catalyst Pd can be stored in association with [# 1]. When using the reaction information represented by ITS2, the unit information item can be obtained through these identification codes.

The action of the catalyst in the above reaction can be easily understood by decomposing it into the following two-step elementary reaction. Here, in order to prevent excess and deficiency of nodes, all nodes appearing in the reaction formula 2 will be taken up from the beginning.

ITS2-1 and ITS2-2 are obtained for each elementary reaction. In addition, Table 4 summarizes the binding tables corresponding to these ITSs.

From the above imaginary transition structure and binding table, the catalyst Pd is involved in the reaction in ITS2-1 and 2-2, but
In 2 it is clear that it is an independent node.

Note that ITS2 can be obtained by superimposing ITS2-1 and 2-2 on the figure. Or in the binding table (a,
A connection relation can be obtained by performing the following arithmetic processing on the connection between the nodes shown in b).

The connection between each node in the reaction of each step is a pair of numbers (a _ij ^k , b _ij ^k ) [k is a positive integer in the range of 1 ≦ k ≦ n, and n is the total number of steps of all reactions. Is a positive integer of 2 or more, i and j each represent a node number,
a _ij ^k is an integer representing the bond multiplicity between the nodes i and j in the starting material of the k-step reaction, and b _ij ^k is the change in the bond multiplicity between the nodes i and j in the k-step reaction. Is expressed as an integer] a _ij ^1m = a _ij ¹ b _ij ^1m = b _ij ¹ + b _ij ^{1 + 1} + ... + b _ij ^m-1 + b _ij ^m [where l and m are respectively It is a positive integer satisfying the condition of 1 ≦ l ≦ m ≦ n, i and j each represent a node number, and a _ij ^lm is a bond between the nodes i and j in the starting material of the reaction from the 1st stage to the mth stage. B _ij ^lm is an integer representing the change in the multiplicity of the coupling between nodes i and j in the reaction from the 1st stage to the mth stage].

Details of the ITS and the binding table for the multistep reaction are described in Japanese Patent Application No. 60-203690 by the present applicant.

To register a binding table with an identification code on a computer,
It may be performed by recording and saving it in the main storage device in the computer, or may be recorded and saved via an appropriate recording medium (magnetic disk, optical disk, magnetic tape, etc.). Similarly, the unit information items associated with the identification code can be separately recorded and stored.

The registered binding table is associated with unit information items through identification codes, and then recorded together with the unit information items on various recording materials such as plain paper by a suitable recording device, or a computer or electronic device. It can be displayed on a color CRT connected to the device (graphic display).

The present invention will be further described below with reference to examples.

[Example 1] Bromination reaction of naphthalene In the reaction of brominating naphthalene to obtain 1-bromonaphthalene, 512 g of naphthalene and bromine were used as starting materials.
Using 707 g, 600-620 g of 1-bromonaphthalene (yield 72
~ 75%, standard: naphthalene) is obtained.

The imaginary transition structure of this reaction is represented as follows.

As shown in ITS3, three identification codes [-1], [-2]
And [+1] to the node. On the other hand, as a unit information item for the starting material, the identification code [-1] is assigned to the weight 512 g of naphthalene and the identification code [-2] is assigned to the weight 707 g of bromine.
As the two unit information items for the product
Identification code [+1] for the weight and yield of bromonaphthalene
Attached. As a result, the ITS information and each unit information item are associated with each other through the identification codes [-1], [-2], and [+1].

Moreover, the original strain was obtained by performing PS operation on ITS1.

The structural formula of naphthalene as a starting material was associated with the above unit information item through the identification code [-1]. In addition, the structural formula of bromine, which is a starting material, and the unit information item are associated with each other through the identification code [-2].

The PP system was applied to ITS1 to obtain the generation system. In addition,
Only the positive identification code is left for clarity.

The structural formula of the product and the unit information item were associated with each other via the identification code [+1].

[Example 2] ITS3 of Example 1 was represented by a binding table. The results obtained are shown in Table 5. The correspondence between the identification code and the unit information item is the same as that in the first embodiment. The display coordinates are omitted in Table 5.

Example 3 Friedel-Crafts Reaction of Benzene This chemical reaction is represented as follows.

The imaginary transition structure of this reaction is represented as follows.

In addition, we created a connection table for ITS4. The display coordinates are omitted in Table 6.

From ITS4 and binding table, Al Cl ₃ was detected as a catalyst does not include a bond is and colored independent partial structures. Also, the identification code [-1] attached to the ITS4 and the connection table,
[-2], [+1] and [# 1] are respectively associated with corresponding unit information items.

Claims (6)

[Claims] 1. A structure in which a starting material and a structure of a starting material in a chemical reaction for producing at least one starting material from at least one starting material are topologically overlapped with each other, and (1) common to both the starting material and the starting material. Which is involved in the chemical reaction by creating a bond table that distinguishes the bond between the nodes, (2) the bond between the nodes existing only in the starting material, and (3) the bond between the nodes existing only in the generated material. At least one identification code associated with relevant information selected from the group consisting of substance name, molecular formula, weight, volume, number of moles, purity, physical property value, spectral information, stereochemistry and yield A step of recording and storing the obtained connection table in a recording medium attached to a computer; and a connection between the nodes in the above-mentioned recorded and stored connection table. By performing the process in the computer by using a different code, the step of searching for the related information together with the information of the chemical reaction; recording and search for basic reactions information including. 2. The bond between nodes in the bond table is a pair of numbers (a, b) [where a is an integer representing the bond multiplicity in the starting material and b is the change in bond multiplicity in a chemical reaction. The method for recording and retrieving chemical reaction information according to claim 1, wherein the chemical reaction information is recorded and retrieved. 3. The chemical reaction information according to claim 1, wherein the identification code corresponds to relevant information about at least one substance selected from the group consisting of a starting substance and a producing substance of a chemical reaction. How to record and search. 4. A structure of a starting material and a structure of a product of a chemical reaction for producing at least one product from at least one starting material under the participation of a catalyst are topologically superposed, and (1) the starting material and the product are formed. The bonds between the nodes that are commonly present in the substances, (2) the bonds between the nodes that are present only in the starting substance, and (3) the bonds between the nodes that are present only in the produced substance are shown separately, and the catalyst is independent. A bond table represented as a node is created, and the substance name, molecular formula, weight, capacity, number of moles of substances involved in the chemical reaction,
Attaching at least one identification code associated with relevant information selected from the group consisting of purity, physical property value, spectral information, stereochemistry and yield to this binding table; attaching the obtained binding table to a computer A step of recording and storing in a recorded recording medium; and by performing a computer process using the connection between the nodes in the above-mentioned recorded and stored connection table, the node of the catalyst and the identification code, the information of the chemical reaction is obtained. A method for recording / retrieving chemical reaction information, including the step of retrieving the related information. 5. A pair of numbers (a, b) [where a is an integer representing the bond multiplicity in the starting material and b is the change in the bond multiplicity in a chemical reaction] The method for recording and retrieving chemical reaction information according to claim 4, wherein the chemical reaction information is recorded and retrieved. 6. The identification code is at least one selected from the group consisting of a starting material of a chemical reaction, a product and a catalyst.
The method for recording and retrieving chemical reaction information according to claim 4, which corresponds to related information on two substances.