Calculating a characteristic property of a molecule by correlation analysis

Abstract

Methods, including computer implemented methods for calculating a characteristic property of a molecule from the 3D-structure of the molecule by correlation analysis, in which the characteristic property is equal to a contribution from the substituent parts of the molecule and a contribution from some measured property of the molecule such as the hydrophobicity and the contribution to the characteristic property from substituent parts of the molecule is equal to a function of the distance of the substituent part to a reaction center multiplied by a weight factor and substantially the same functional form of the distance function is used for calculating the contribution for each substituent part.

Description

BACKGROUND

[0002] The elucidation of the relationships between structure and activity of molecules is one of the major challenges in the chemical and pharmaceutical sciences. One approach to this problem is to apply quantitative structure-activity relationships (“QSAR”), which is a rapidly growing area, integrating methods of modern chemistry, biochemistry, pharmacology, molecular modeling, proteomics, and bio- and chem- informatics. In QSAR modeling, the activity of a molecule is estimated using the substituent parts of the molecule and the observed activity of molecules with similar or analogous structural motifs.

[0003] Application of conventional methods of QSAR have allowed interpretation of reactivity and bioactivity data and physico-chemical properties of molecules. Correlation analysis, which in part is based on the principles of linearity of free energy relationships (“LFER”), is one method that has proved fruitful in this approach. Conventional correlation analysis is described in, for example, Hansch, C.; et al. Substituents Constants for Correlation Analysis in Chemistry and Biology; Wiley—Interscience: N.Y., 1979; Wells, P. R. Linear Free Energy Relationships; Academic Press: London, 1968; Chapman, N. B., Shorter, J. Correlation Analysis in Chemistry; Plenum Press, N.Y. 1978; and R. W. Parr, et al. Density-functional theory of atoms and molecules. Oxford University Press, N.Y., 1989.

[0004] Conventional correlation analysis calculates the activity of a molecule as the sum of contributions from different atoms or groups of atoms in a molecule but does not take account of the 3D-structure of the molecule and separates the contributions from each atom or group of atoms into polar, steric, inductive and resonance effects.

[0005] Quantitative description of polar influence of substituents first became possible within the framework of the approach developed by Hammett on the basis of the dissociation constants of substituted benzoic acids. The difference between the logarithms of dissociation constant K of substituted benzoic acid and the corresponding K0 of unsubstituted standard compound has been expressed by empirical equation: 1$\begin{array}{cc}\log \frac{K}{K^0}=p\sigma & \left(1\right)\end{array}$

[0006] in which two new quantities have been introduced: σ is universal constant specific for a substituent in the benzene ring and ρ is reaction series constant reflecting the sensitivity of the reaction center to variation of substituent influence.

[0007] Later, the Hammett equation was modified many times, but the vast majority of these modifications related to the chemistry of aromatic compounds. For the series of aliphatic compounds, the Hammett relation, as a rule, did not hold. Taft suggested that in this case the steric substituent effects are significant and should be separated as: 2$\begin{array}{cc}\log \frac{K}{K^0}=\rho \sum _i{\sigma }^{*}+\delta \sum _i{E}_s& \left(2\right)\end{array}$

[0008] where σ* is a substituent constant depending only on the inductive influence of the substituent, Es is the substituent constant reflecting the steric effect of the substituent and δ is a reaction series constant reflecting the sensitivity of the reaction center to variations of substituent steric influence. Taft's inductive and steric constants are among the most reliable and widespread substituent parameters used in conventional QSAR.

[0009] A large number of polar and steric substituent constants have been determined, and these constants are used in many different QSAR schemes that are used for analysis of molecular reactivity, bioactivity, and physicochemical properties and reaction mechanisms studies.

[0010] In terms of mechanism of action, the steric effect is believed to be due to a variety of factors including an increase of the bulk of a substituent leading to the mechanical shielding of the reaction center from an attacking reagent (steric hindrance of motions), an increase of steric repulsion in a transition state (steric strain) of a reaction, and to steric inhibition of solvation. Thus, the methods of calculation of substituents steric constants usually operate by different descriptors of effective atomic, group or molecular sizes. For the inductive effect, there is no unanimously opinion as to the mechanism of action. The inductive effect includes polar electrostatic interactions between charged parts (atoms) of a molecule and polarization of bonds. The resonance effect is attributed to stabilization of a system (molecule, transition state, etc.) occurring due to the realization of multiple electronic states (resonance configurations).

[0011] Although conventional QSAR methods have proved useful in elucidating structure activity relationships and predicting the activity of molecules based on their structural motifs, conventional QSAR relies on an ad hoc mixture of contributions from polar, inductive, steric and resonance effects, each of which may be treated in a different manner depending on the application. In addition, conventional QSAR does not fully take into account the three dimensional structure of a molecule and thus may not include useful and important structural information contributing to the activity of a molecule.

SUMMARY

[0012] The inventors have identified new methods that treat the contributions from substituent parts of a molecule in a straightforward, consistent matter and take into account the full 3-D structure of a molecule when calculating the activity.

[0013] In this patent, we describe various methods that may be used to calculate the activity of a molecule based on its 3-D structure and give examples of the application of these methods demonstrating the utility of the methods. In this section, we summarize various aspects of the methods described in this patent and below in the Detailed Description section we present a more comprehensive description of these methods, their uses and implementations.

[0014] One of the methods described in this patent is a method for calculating a characteristic property of a molecule that includes one or more substituent parts, where the method includes the steps of (i) selecting one or more of the substituent parts as contributing substituent parts; (ii) for each of the contributing substituent parts, calculating the distance from the substituent part to a reaction center; (iii) for each of the contributing substituent parts, calculating the contribution of that substituent part to the characteristic property of the molecule; and (iv) calculating the characteristic property of the molecule by summing the contributions from the contributing substituent parts of the molecule plus a contribution equal to a measured property of the molecule multiplied by a weight factor. In this method, the contribution from a substituent part is equal to a function of the distance of the substituent part to the reaction center multiplied by a weight factor for the substituent part, and the same or substantially the same functional form for the function of the distance is used to calculate the contribution from each of the contributing substituent parts.

[0015] In one version, the methods described in this patent, the methods may be used to calculate characteristic properties that are chemical characteristic properties. Examples of chemical properties that may be calculated using the methods described in this patent include but are not limited to pKa, reaction rate constants, equilibrium constants, solubility, ionization potentials, atomization energy, evaporation energy, and bond energy. In another version of the methods described in this patent, the methods may be used to calculate a characteristic property that is a property related to the free energy of the molecule.

[0016] In one version of the methods described in this patent, the methods may be used to calculate the characteristic property of organic molecules, inorganic molecules, neutral molecules, radicals, anions, cations, ionic salts, metallo-organic compounds, or coordination compounds.

[0017] Regarding the substituent parts of the molecule, in one version of the methods described in this patent, the substituent parts of the molecule may be atoms contained in the molecule or groups of connected atoms contained in the molecule.

[0018] Regarding the reaction center, generally the reaction center may be any point in space. In one version of the methods described in this patent, the reaction center may be a substituent part of the molecule which may be an atom contained in the molecule or may be a group of connected atoms contained in the molecule.

[0019] Regarding the contributing substituent parts of the molecule, generally any number of the substituent parts may make up the contributing substituent parts. In one version of the methods described in this patent, the contributing substituent parts include all substituent parts of the molecule except one. In another version of the methods described in this patent, the contributing substituent parts include all substituent parts in the molecule except the substituent part that is the reaction center.

[0020] Regarding the function of the distance used in the calculation of the contribution from a substituent part, generally this function may be of any functional form provided that the same or substantially the same functional form is used for calculating the contribution for each substituent part. In one version of the methods described in this patent, the function of the distance is an inverse function of the distance. In another version, the function of the distance goes as the inverse of the square of the distance. In another version, the function of the distance goes as the inverse of the cube of the distance. In another version, the function of the distance goes as the sum of the inverse of the square of the distance and the inverse of the cube of the distance.

[0021] Regarding the weight factor used in the calculation of the contribution from a substituent part, generally the weight factor may be calculated as a regression coefficient for a multivariate regression analysis calculated for a series of molecules. In one version of the methods described in this patent, the dependent variables for the multivariate regression analysis are the values of the characteristic property for the series of molecules and the independent variables are the distant dependent contribution for each type of substituent part present in the series of molecules. For a particular molecule in the series of molecules, the value of the independent variable corresponding to a particular type of substituent part is equal to a sum of the function of the distance from the reaction center to the particular substituent part, where the sum is over all occurrences of that particular molecule. In one version of the methods described in this patent, the series of molecules include molecules that are analogs of the molecule for which the characteristic property is being calculated. In another version of the methods described in this patent, the series of molecules include molecules which include an atom or group of atoms that is the same as the reaction center of the molecule for which the characteristic property is being calculated.

[0022] Regarding how the reaction center may be selected, in one version of the methods described in this patent, the reaction center is selected by performing a multivariable regression analysis for two or more different possible reaction centers, calculating a characteristic of the multivariable regression analysis for each reaction center, and determining which reaction center corresponds to the multivariable regression analysis characteristic that satisfies a predetermined criteria. In one version of the methods described in this patent, the multivariable regression analysis characteristic is the global regression coefficient of the regression analysis and the predetermined criteria selects the reaction center with the highest global regression coefficient. In another version of the methods described in this patent, the multivariable regression analysis characteristic is the global standard error of the regression analysis and the predetermined criteria selects the reaction center with the lowest global standard error.

[0023] Regarding the measured property of the molecule the weighted contribution of which is included in the calculation of the characteristic property, generally the measured property of the molecule can be any property of the molecule that can be measured. In one version of the methods described in this patent, the measured property may be the hydrophobicity of the molecule. In one version, the value of the hydrophobicity is equal to the log of the octanol/water partition coefficient. In one version of the methods described in this patent, the weight factor used in the calculation of the contribution from the measured property is calculated as a regression coefficient for a multivariate regression analysis calculated for a series of molecules.

[0024] Another of the methods described in this patent is a method for calculating the pKa of a molecule that includes one or more substituent parts, where the method includes the steps of (i) selecting one or more of the substituent parts as contributing substituent parts; (ii) for each of the contributing substituent parts, calculating the distance from the substituent part to a reaction center; (iii) for each of the contributing substituent parts, calculating the contribution of that substituent part to the characteristic property of the molecule; and (iv) calculating the characteristic property of the molecule by summing the contributions from the contributing substituent parts of the molecule. In this method, the types of molecules for which pKa may be calculated, the nature of the substituent and contributing substituent parts, the nature of the reaction center, and the calculation of the contribution from a substituent part including the form of the distant dependent function and the calculation of the weight factor may all be as described above.

[0025] In addition to the methods describe above, other methods, devices, and compositions described in this patent include a computing device configured to calculate characteristic properties of molecules by one of the methods described in this patent; a computer-readable article of manufacture containing a computer program capable of being implemented in a computer to carry out one or more of the methods described in this patent; a molecule for which the structure was identified to include one or more substituent parts chosen to affect a characteristic property of the molecule, where the effect of the one or more substituent parts is calculated by one or more of the methods described in this patent; and a molecule synthesized after determining a likely characteristic property of the molecule, where the effect of the characteristic property of the molecule is calculated by one or more of the methods described in this patent.

BRIEF DESCRIPTION OF THE SEVERAL VIEWS OF THE DRAWING(S)

[0026] FIG. 1. Predicted vs. Experimental Activity of Mitomycins, Expressed as log (1/C) Against Human Tumor Cells in Culture.

[0027] FIG. 2. Predicted vs. Experimental Dissociation Constants of Molecules Containing a Carboxylic Group

[0028] FIG. 3. Predicted vs. Experimental pKa parameters of Organic Amines

DETAILED DESCRIPTION

[0029] The inventors have discovered new methods for calculating a characteristic property of a molecule by correlation analysis and in this section, we describe (1) specific aspects of the methods, (2) implementation of the methods in a computer system, (3) general uses of the methods, and (4) examples of results calculated using the methods.

[0030] Correlation Analysis Methods

[0031] The methods described in this patent may be used to calculate a characteristic property of a molecule. The characteristic properties that may be calculated and the classes of molecule to which the method may be applied are described in detail below. In the method, the molecule is conceptually separated into substituent parts, a reaction center is identified, and the distance of the substituent parts from the reaction center is calculated. The contribution from each substituent part is then calculated as a weight factor multiplied by a function of the distance of the substituent part from the reaction center. We describe in detail below the various forms of distant dependent function that may be used and the various methods that may be used for identifying the reaction center and calculating the weight factor.

[0032] In addition to the contributions of the substituent parts as described above, the characteristic property includes a contribution from one or more measured properties of the molecule. The contribution from a measured property is equal to the value of the measured property multiplied by a weight factor. We describe in detail below measured properties of the molecule that may be used and methods that may be used for calculating the weight factor.

[0033] In terms of an equation, the method may be written as 3$\begin{array}{cc}\mathrm{CP}=\sum _{j=1}^n{W}_{j}f\left(r_j\right)+\sum _{k=1}^m{w}_{k}M{P}_k& \left(3\right)\end{array}$

[0034] where CP is the value of the characteristic property of the molecule, the sum over j is a sum over the substituent parts of the molecule, Wj is the weight factor associated with substituent j, rj is the distance from substituent j to the reaction center, f(r1) is a function of the distance from substituent j to the reaction center, the sum over k is a sum over the measure properties of the molecule, wk is the weight factor associated with the measured property k, and MPk is the value of measured property k.

[0035] In one version of the methods described in this patent, CP is the value of the characteristic property measured relative to some constant value, which in this patent we denote by CP0. In one version, CP0 may be the value of the characteristic property for a standard compound. In another version, CP0 may be the value of the intercept of a multiple regression analysis, as will be described in detail elsewhere in this patent.

[0036] As will be described in detail below, generally any characteristic property of a molecule, including chemical and biological properties, may be calculated using the method outlined above. In addition to this general method, which we will refer to in this patent as the “general method,” this patent describes certain chemical characteristic properties that may be calculated using the method outlined above but without including the contribution from the measured properties, i.e., without including the second term on the right hand side of equation 3. In this patent, unless the context make obvious otherwise, we will refer to this method used to calculate certain chemical characteristic properties as the “chemical characteristics method” Unless the context makes obvious otherwise, a reference in this patent to the “methods described in this patent,” or some such language refers to both the general method including the measured properties term and the chemical characteristics method that does not include the measured properties term.

[0037] Molecules for Which Characteristic Properties May be Calculated

[0038] Generally, the methods (both general method and chemical characteristics method) of the invention may be used to calculate the characteristic properties of any molecule or molecular fragment, including but not limited to organic molecules, inorganic molecules, neutral molecules, radicals, anions, cations, ionic salts and metallo-organic and coordination compounds. In one version of the methods described in this patent, the methods may be used to calculate the characteristic properties of peptides, proteins, and non-peptide small molecules. The methods described in this patent may be used to calculate the characteristic properties of molecules of arbitrary size. In another version of the methods described in this patent, the methods may be used to calculate characteristic properties for aniline mustards, nonsteroidal anti-inflammatory drugs (NSAID), and mytomycins. In another version of the methods described in this patent, the methods may be used to calculate characteristic properties for amines, or carboxylic acids.

[0039] As will be described in detail below, the methods described in this patent include a function of the distances of substituent parts from a reaction center. To facilitate this calculation, the 3D structure of the molecule may be obtained by any method capable of providing the 3D structure, including, but not limited to theoretical modeling calculations, experimental, x-ray diffraction data, and other experimental data, such as NMR data. In one version of the methods described in this patent, the 3D structure is obtained by using the Hyperchem software package available from HyperCube, Inc.

[0040] Characteristic Properties That May be Calculated

[0041] Generally, any characteristic properties that can be measured may be calculated by the general methods described in this patent, including but not limited to chemical, physical, and biological characteristics properties.

[0042] Examples of chemical characteristic properties that may be calculated by this general method include, but are not limited to, pKa, any property related to the free energy of the molecule, reaction rate constants, equilibrium constants, solubility, ionization potentials, atomization energy, evaporation energy, and bond energy. In one version, adiabatic ionization energies or vertical ionization energies can be calculated. Physical properties that can be calculated by this general method include, but are not limited to melting temperature, boiling temperature, and sublimation temperature.

[0043] Examples of biological characteristic properties are described in detail in the patent application filed on the same date as the application for this patent, with the same inventors, titled, “Calculating a Biological Characteristic Property of a Molecule By Correlation Analysis.”

[0044] Methods of Calculating Characteristic Property

[0045] In one version of the methods described in this patent, the characteristic property is calculated as the sum of contributions from substituent parts of the molecule. As described below in detail, not all substituent parts of the molecule need be included in this calculation. In this version the characteristic property is calculated as equal to a sum of contributions from each contributing substituent part and the contribution of each substituent part is substantially equal to the product of a weight factor multiplied by a function of the distance of the substituent part to a reaction center.

[0046] This version of the methods described in this patent is shown in equation form in Equation 3 above.

[0047] Substituent Parts

[0048] As part of the methods described in this patent, a molecule is conceptually separated into substituent parts and the characteristic property is calculated as the sum of contribution from some number of the substituent parts. The substituent parts contributing to the calculation of the characteristic property are referred to in this patent as the “contributing substituent parts.” Generally, the substituent parts of a molecule may be any portion of the molecule, including but not limited to, individual atoms in the molecule, groups of atoms in the molecule, individual portions of high electron density in the molecule (for example, lone pairs). In one version of the methods described in this patent, the substituent parts are individual atoms or groups of atoms. A person well versed with the use of correlation analysis to calculate the properties of molecules will understand how to identify atoms and groups that may be used as substituent parts. Generally, however, any portion of the molecule, including atoms and groups may be used as substituent parts.

[0049] Non-limiting examples of atoms and groups that may be used as substituent parts include all possible atoms, alkyl groups, alkenyl groups, aromatic groups, metallo-organic groups, and hetero-aromatic groups. A person familiar with the technology of correlation analysis will be able in a straight forward manner to identify other groups that may be used.

[0050] Generally, any number of the substituent parts may be contributing substituent parts. In one version, all of the substituent parts except one are contributing substituent parts. In another version in which the reaction center is a substituent part, all of the substituent parts except the reaction center are contributing substituent parts. In a version in which the contribution of a substituent part diminishes as the distance to the reaction center increases, substituent parts distant from the reaction center may make insignificant contribution to the calculated property and may be omitted from the contributing substituent parts. Such distant substituent parts may, however, also be included in the contributing substituent parts.

[0051] Reaction Center

[0052] In the methods described in this patent, having determined the contributing substituent parts of the molecule, one then calculates the distance from the contributing substituent parts to a reaction center. Generally, the reaction center can be any point in space. As will be described below in detail, in one version of the methods described in this patent an optimal reaction center may be identified by varying the position of the reaction center, calculating the weight factors for the substituent parts by multivariable regression analysis using the various reaction centers, and identifying the optimal reaction center as that center yielding the best regression analysis fit. In one version, the reaction center may be identified as one of the substituent parts of the molecule.

[0053] Functional Forms

[0054] The inventors have discovered that it is possible to take into account the structure of a molecule when calculating a characteristic property if the contribution of each contributing substituent part is proportional to a function of the distance of the substituent part to the reaction center. The function of the distance used to calculate the contribution for each substituent has the same or substantially the same functional form; the function of the distance may, however, generally be of any functional form. By substantially the same functional form, we mean a functional form that is not identical to the other functional forms but for which the difference in functional form does not qualitatively affect the results of the calculations. As a nonlimiting example, functional forms of 1/r2 and 1/r(2−δ) may be considered substantially the same for small δ.

[0055] In one version of the methods described in this patent, the functional form is a function of the inverse of the distance. In another version, the functional form goes as the inverse of the square of the distance (i.e., f(r) proportional to 1/r2). In another version, the functional form goes as the inverse of the cube of the distance (i.e., f(r) proportional to 1/r3). In another version, the functional form goes as 1/r2+1/r3.

[0056] In the 1/r2 version, for example, equation (3) becomes: 4$\mathrm{CP}=\sum _{j=1}^n\frac{W_j}{r_j^2}$

[0057] Calculation of the Weight Factors

[0058] As part of the methods described in this patent, the contribution to the characteristic property of a molecule by a substituent part is given by a function of the distance of that substituent part from a reaction center multiplied by a weight factor. Generally the weight factor may be calculated as a regression coefficient for a multivariate regression analysis calculated for a series of molecules. Below we describe one specific version of the methods that may be used to calculate the weight factors, but first we describe in more general terms methods that may be used. A description of the implementation of multivariate regression analysis may be found in for example Essentials of Statistics, Stephen A. Book, New York, McGraw Hill, 1978, page 315 et seq.

[0059] In one version of the methods described in this patent, the dependent variables for the multivariate regression analysis are the values of the characteristic property for the series of molecules and the independent variables are the distant dependent contribution for each type of substituent part present in the series of molecules. For a particular molecule in the series of molecules, the value of the independent variable corresponding to a particular type of substituent part is equal to a sum of the function of the distance from the reaction center to the particular substituent part, where the sum is over all occurrences of that particular substituent part. In one version of the methods described in this patent, the series of molecules include molecules that are analogs of the molecule for which the characteristic property is being calculated. In another version of the methods described in this patent, the series of molecules include molecules which include an atom or group of atoms that is the same as the reaction center of the molecule for which the characteristic property is being calculated.

[0060] One specific example of the multivariable regression analysis that may be used to calculate the weight factors is as follows. This example calculates the weight factors for a version of the methods described in this patent in which the function of the distance used in calculating the contribution of the substituent parts goes as one over the inverse of the distance. In a more general version of the methods described in this patent in which the function of the distance may be any function, f(r), the following example will still apply except that the R-matrix contains terms of the form 5$\sum _{k}f\left(r_{\mathrm{rc}-m_k}\right)$

[0061] rather than 6$\sum _k\frac{1}{r_{\mathrm{rc}-m_k}^2}.$

[0062] This example is presented in three steps: first, calculation of the geometries of the series of molecules used to calculate the weights; second, the calculations of the “R-matrix;” and third, the multivariable regression analysis, also called the partial least squares analysis, used to calculate the weights as the regression coefficients.

[0063] 1. Input. Structural files for optimized geometries of molecules of reaction series are prepared, where each contributing substituent part is specified with its number and 3 spatial coordinates.

[0064] If a reaction series contains M molecules, then the input of M structural files should be prepared. For each molecule j, its, reaction center (rcj) is specified by placing the corresponding atomic number into [rcl, . . . , rcj, . . . , rcM]-vector.

[0065] 2. R-Matrix. The next step of the procedure is composition of the R-matrix containing sums of the 7$\sum _k\frac{1}{r_{\mathrm{rc}-m_k}^2}$

[0066] terms, related to certain types of substituent parts.

[0067] When there are K types of substituent parts present in M molecules of the reaction series, the [M×K] R-matrix is formed. For each structural file the program sorts the atoms according to specified types of substituent parts and calculates the sums 8$\sum _k\frac{1}{r_{\mathrm{rc}-m_k}^2},$

[0068] where r is the direct distance between substituent parts of m-type in molecule j and the reaction center and k sums over the substituent parts of type m in the molecule j: 9$R=\left[\begin{array}{c}{\left(\sum _k\frac{1}{r_{\mathrm{rc}-m_k}^2}\right)}_{1,1}{\left(\sum _k\frac{1}{r_{\mathrm{rc}-m_k}^2}\right)}_{1,2}\cdots {\left(\sum _k\frac{1}{r_{\mathrm{rc}-m_k}^2}\right)}_{1,K}\\ \dots \\ {\left(\sum _k\frac{1}{r_{\mathrm{rc}-m_k}^2}\right)}_{j,1}{\left(\sum _k\frac{1}{r_{\mathrm{rc}-m_k}^2}\right)}_{j,2}\cdots {\left(\sum _k\frac{1}{r_{\mathrm{rc}-m_k}^2}\right)}_{j,K}\\ \dots \\ {\left(\sum _k\frac{1}{r_{\mathrm{rc}-m_k}^2}\right)}_{M,1}{\left(\sum _k\frac{1}{r_{\mathrm{rc}-m_k}^2}\right)}_{M,2}\cdots {\left(\sum _k\frac{1}{r_{\mathrm{rc}-m_k}^2}\right)}_{M,K}\end{array}\right]$

[0069] In the absence of contributing substituent parts of m-type in the molecule n, the corresponding matrix element is set equal to 0:

[0070] 3. Partial Least Square (PLS)-analysis. The final step in this procedure is estimation whether the dataset can be treated as set dependent parameters of multiparameter regression with an intercept equal to CP0. For example, when the method of the invention is applied to free energy (ΔG is the free energy measured relative to some standard free energy G0), the experimental parameters of free energy changes are taken as the vector ΔG: 10$\Delta G=\left[\begin{array}{c}\Delta G_1\\ \Delta G_2\\ \cdots \\ \Delta G_M\end{array}\right],$

[0071] the equation can be written in matrix notation as the following:

Rg=ΔG

[0072] where g is solution vector 11$\left[\begin{array}{c}{g}_1\\ g_2\\ \dots \\ g_K\end{array}\right],$

[0073] containing K values of what will be the weight

[0074] factors (Wj) which here are designated gi, corresponding to all types of contributing substituent parts.

[0075] When M>K (i.e. the number of molecules in reaction series is greater then the number of types of contributing substituent parts) the system is consistent and Rg=ΔG can be solved.

[0076] An approximate solution of equation can be achieved by multivariable regression, when the columns of R-matrix are considered as sets of independent variables and set ΔG values as dependent parameters. If such regression can be estimated with high accuracy, its linear coefficients can be taken as the weight factors, corresponding to the types of contributing substituent parts.

[0077] Additional Measured Properties That May Contribute to the Calculated Characteristic Property and Calculation of Weights for the Additional Measured Properties

[0078] As presented in Equation 3 above and the supporting description, in one aspect of the methods described in this patent, the characteristic property is calculated as a contribution from the contributing substituent parts plus a contribution from one or more measured properties of the molecule. In one version of these methods, there is a contribution from one measured property of the molecule. Generally, any property of the molecule may be included as a measured property. Properties that may be measured properties include but are not limited to biological properties, chemical properties, and physical properties of the molecule. In one version, the hydrophobicity of the molecule is one measured property that may be used. In one version, the hydrophobicity may be calculated as the logarithm of the octanol-8/water partition coefficient.

[0079] Implementation of the Methods

[0080] The methods described in this patent may be implemented using any device capable of implementing the methods. Examples of devices that may be used include but are not limited to electronic computational devices, including computers of all types. When the methods described in this patent are implemented in a computer, the computer program that may be used to configure the computer to carry out the steps of the methods may be contained in any computer readable medium capable of containing the computer program. Examples of computer readable medium that may be used include but are not limited to diskettes, CD-ROMs, DVDs, ROM, RAM, and other memory and computer storage devices. The computer program that may be used to configure the computer to carry out the steps of the methods may also be provided over an electronic network, for example, over the internet, world wide web, an intranet, or other network.

[0081] In one example, the methods described in this patent may be implemented in a system comprising a processor and a computer readable medium that includes program code means for causing the system to carry out the steps of the methods described in this patent. The processor may be any processor capable of carrying out the operations needed for implementation of the methods. The program code means may be any code that when implemented in the system can cause the system to carry out the steps of the methods described in this patent. Examples of program code means include but are not limited to instructions to carry out the methods described in this patent written in a high level computer language such as C++, Java, or Fortran; instructions to carry out the methods described in this patent written in a low level computer language such as assembly language; or instructions to carry out the methods described in this patent in a computer executable form such as compiled and linked machine language.

[0082] Uses of the Methods

[0083] The methods described in this patent may be used in a variety of ways including but not limited to the prediction of a characteristic property of a molecule that has not been synthesized or for which the property has not been measured; investigation of the effect of structural modification on the characteristic property of a molecule, which may be used to identify candidate molecules for use in specific circumstances, including but not limited to uses as pharmaceuticals. The methods described in this patent may be used to predict the characteristic properties of any molecule or molecule fragment for which the structure is known or may be obtained. The methods may be used to predict the efficacy of a molecule or molecular fragment for various uses including but not limited to use as a pharmaceutical, herbicide, insecticide, nutraceutical, cosmetic, or fungicide.

EXAMPLES

[0084] The following examples demonstrate implementation of various methods described in this patent and demonstrate the operability and utility of these methods. The general approach in these examples is to compose a matrix [M×K]r−2 of a series of molecules (M) containing a number of different types of contributing substituent parts (K). The interatomic distances, r, are determined by using the Hyperchem software package, which allows simple estimation of standard geometries of the corresponding molecules. The resulting r−2 matrices are then analyzed with the appropriate multivariable regression analysis to determine the weight parameters. The implementation of this method is referred to in these examples as the 3D-CAN(TM) method. In these examples the contributing substituent parts are referred to as “atomic types” or some similar phrase, and the weight factors are referred to as “operational parameters,” “operational atomic parameters,” or similar phrase and are designated edi, 1di, gi, ici, cox1i; and cox2i in the various examples. Methods described in these examples that include a contribution from a measured property of the molecule are referred to as “modified 3D-CAN(TM)” or similar phrase.

[0085] The examples below demonstrate specific implementation of methods that may be used in the selection of a reaction center.

[0086] As used in these examples, an atom designation of C4 for example represents a 4-coordinate carbon atom (i.e., sp3 hybridized), C3 represents a 3-coordinate carbon atom (i.e., sp2 hybridized), N3 represents a 3-coordinate nitrogen atom (i.e., sp2 hybridized), etc.

Example 1

Application of the Modified 3D CAN(TM) to Quantification of Mitomycin Series of Anti-Cancer Compounds

[0087] In order to evaluate the applicability of the developed approach for quantification of bioactivity data we have considered anti tumor activity of substituted mytomycins. A number of attempts have been previously made to study structure-activity relationships of mytomycins—clinical antitumor agents of the quinone series. 1

[0088] No satisfying results have previously been obtained. The best correlation could be estimated between activity of compounds 1-30 (See table F) and the corresponding values of their logP and redox potentials. The coefficient of the correlation has been established as 0.84.

[0089] We have considered a number of derivatives of Mitomycin C (1-19) and Mitomycin A (20-30) and processed their activities (expressed in concentration C which is average IC50 from assays) against human tumor cells in culture (S. P. Gupta, Chem. Review, 94, No. 6, 1519 (1994)). The corresponding experimental log(1/C) and logP values have been processed within the modified 3D CAN(TM) schemata, where the parameters are modeled as the following: 12$\log \left(\frac{1}{C}\right)=\mathrm{const}+\sum _{i\ne \mathrm{rc}}^{N-1}\frac{g_i}{r_{\mathrm{rc}-i}^2}+\alpha \log P$

[0090] where N is the number of atoms in the molecule, rrc-i is the distance between atom i and the reaction center (rc) and gi is the ability of an atom of a certain type to contribute into overall ΔΔG=ΔG−ΔG0−value. logP is the empirical measure of hydrophobicity

[0091] Since the equation above contains intraatomic distance to the atom selected as a reaction center, 3D CAN(TM) allows scanning multiple potential reaction centers to established the appropriate one, based on the quality of the regression. Several common atoms were tested as a potential reaction center of the series.

[0092] For the mytomycins series we have considered numerous common atoms as a potential reaction centers (rc). For example, when the carbon atom of the quinolone o-methyl group has been considered as the reaction center, the quality of the regression is poor as can be seen in the following table:

Regression Statistics
Multiple R        0.890038
R Square          0.792167
Adjusted R Square 0.536372
Standard Error    0.542012
Observations      30

[0093] The corresponding atomic operational parameters also have poor quality (see Table 1):

TABLE 1
Operational Parameters for Atomic Group
Using the Quinolone Carbon as RC
	Atomic type	Coefficients	Standard Error
	Const	−7.09212	14.77619
	H	22.58408	11.8968
	C4	−31.9739	16.13538
	C═	−25.7366	14.09525
	C aromatic	−9.3124	6.767811
	N3	−102.108	14.5592
	—O—	−64.1973	9.511758
	O═	377.0665	119.1042
	F	5.937482	30.53861
	Br	11.06703	34.05972
	I	17.64792	27.12964
	—S—	−16.3543	9.743814
	—N═	173.6192	61.12753
	N nitro	−645.49	205.5137
	N indole	18.09392	33.21112
	N pyridine	−27.5241	27.39797

[0094] The best quality regression parameters were obtained when an atom in the center ring of mytomycin (marked with a star in the structure above) was considered as the rc. The parameters of the corresponding regression, estimated in this approximation are presented in following table:

Regression Statistics
Multiple R        0.956692
R Square          0.91526
Adjusted R Square 0.810965
Standard Error    0.346095
Observations      30

[0095] When the hydrophobicity is not taken into account, the quality of the correlation is lower:

Regression Statistics
Multiple R        0.949617
R Square          0.901772
Adjusted R Square 0.796527
Standard Error    0.359069
Observations      30

[0096] The estimated atomic operational contributions determined by regression are given in Table 2 and the operational R matrix of the modified 3D CAN(TM) (matrix of parameters) is given as Table 3.

TABLE 2
Operational atomic parameters g, derived for the presented
atomic types by equation from log(1/C) against human tumor.
	Coefficients	Standard Error
	const	−3.22439	14.49385
	H	27.2439	11.9157
	C4	−41.5106	16.90643
	C═	−39.3292	16.5488
	C aromatic	−15.2638	7.724581
	N3	−95.8146	14.6992
	—O—	−54.2981	11.46341
	O═	420.8054	118.7589
	F	8.571243	29.49205
	Br	2.105548	33.4149
	I	3.576405	27.91911
	—S—	−18.4213	9.501031
	—N═	207.4299	63.43391
	N nitro	−714.328	203.7863
	N indole	17.87198	32.01148
	N pyridine	−28.297	26.41347
	logP	0.211075	0.146731

[0097]

TABLE 3
The operational R matrix of the modified 3D CAN(TM) (matrix of parameters)
Compound/
Atomic				C
type	H	C4	C═	aromatic	N3	—O—	O═	F	Br	I
1	2.1452	1.3313	1.0476	0.0000	0.3369	0.1745	0.2157	0.0000	0.0000	0.0000
2	2.2659	1.4152	1.0556	0.0000	0.3282	0.1867	0.2148	0.0000	0.0000	0.0000
3	2.2092	1.3681	1.0852	0.0000	0.3376	0.1746	0.2196	0.0000	0.0000	0.0000
4	2.2637	1.4374	1.0477	0.0000	0.3374	0.1916	0.2195	0.0000	0.0000	0.0000
5	2.2376	1.3901	1.1043	0.0000	0.3370	0.1892	0.2213	0.0000	0.0000	0.0000
6	2.2929	1.3999	1.0482	0.0812	0.3375	0.1744	0.2157	0.0000	0.0000	0.0000
7	2.2096	1.3344	1.0479	0.1538	0.3369	0.1745	0.2194	0.0000	0.0000	0.0000
8	2.2197	1.3333	1.0481	0.1536	0.3508	0.1742	0.2195	0.0000	0.0000	0.0000
9	2.1954	1.3344	1.0483	0.1532	0.3369	0.1745	0.2195	0.0140	0.0000	0.0000
10	2.1952	1.3344	1.0484	0.1536	0.3369	0.1745	0.2195	0.0000	0.0126	0.0000
11	2.1965	1.3342	1.0481	0.1540	0.3368	0.1744	0.2192	0.0000	0.0000	0.0113
12	2.1953	1.3344	1.0483	0.1542	0.3367	0.1745	0.2194	0.0000	0.0000	0.0122
13	2.2078	1.3342	1.0480	0.1535	0.3368	0.1884	0.2195	0.0000	0.0000	0.0000
14	2.1945	1.3338	1.0483	0.1542	0.3365	0.1747	0.2441	0.0000	0.0000	0.0000
15	2.1949	1.3341	1.0483	0.1535	0.3366	0.1886	0.2196	0.0000	0.0000	0.0113
16	2.1932	1.3324	1.0478	0.1525	0.3365	0.1884	0.2411	0.0000	0.0000	0.0000
17	2.2053	1.3330	1.0481	0.1908	0.3365	0.1744	0.2193	0.0000	0.0000	0.0000
18	2.1513	1.3501	1.1238	0.0000	0.3370	0.1749	0.2186	0.0000	0.0000	0.0000
19	2.1722	1.3334	1.1414	0.0000	0.3558	0.1745	0.2152	0.0000	0.0000	0.0000
20	2.1814	1.3796	1.0562	0.0000	0.2871	0.2147	0.2170	0.0000	0.0000	0.0000
21	2.2248	1.4370	1.0559	0.0000	0.2869	0.2147	0.2183	0.0000	0.0000	0.0000
22	2.3145	1.4789	1.0561	0.0000	0.2868	0.2153	0.2169	0.0000	0.0000	0.0000
23	2.3140	1.4785	1.0563	0.0000	0.2868	0.2152	0.2175	0.0000	0.0000	0.0000
24	2.2195	1.3776	1.0558	0.0895	0.2868	0.2151	0.2164	0.0000	0.0000	0.0000
25	2.2381	1.4093	1.0558	0.0000	0.2869	0.2376	0.2170	0.0000	0.0000	0.0000
26	2.2359	1.3998	1.0558	0.0562	0.2869	0.2323	0.2171	0.0000	0.0000	0.0000
27	2.2476	1.4230	1.0563	0.0000	0.2870	0.2422	0.2171	0.0000	0.0000	0.0000
28	2.2615	1.4309	1.0556	0.0000	0.2871	0.2428	0.2165	0.0000	0.0000	0.0000
29	2.2319	1.3992	1.0561	0.0496	0.2870	0.2149	0.2168	0.0000	0.0000	0.0000
30	2.2327	1.4170	1.0559	0.0000	0.2869	0.2224	0.2169	0.0000	0.0000	0.0000
	Compound/
	Atomic
	type	—S—	—N═	N nitro	N indole	N pyridine	logP
	1	0.0000	0.0000	0.0000	0.0000	0.0000	−0.38
	2	0.0000	0.0000	0.0000	0.0000	0.0000	0.1
	3	0.0000	0.0000	0.0000	0.0000	0.0000	0.24
	4	0.0000	0.0000	0.0000	0.0000	0.0000	0.21
	5	0.0000	0.0000	0.0000	0.0000	0.0000	1.9
	6	0.0000	0.0000	0.0000	0.0000	0.0177	1.23
	7	0.0000	0.0000	0.0000	0.0000	0.0000	1.3
	8	0.0000	0.0000	0.0000	0.0000	0.0000	0.07
	9	0.0000	0.0000	0.0000	0.0000	0.0000	1.44
	10	0.0000	0.0000	0.0000	0.0000	0.0000	2.16
	11	0.0000	0.0000	0.0000	0.0000	0.0000	2.42
	12	0.0000	0.0000	0.0000	0.0000	0.0000	2.42
	13	0.0000	0.0000	0.0000	0.0000	0.0000	0.63
	14	0.0000	0.0000	0.0137	0.0000	0.0000	1.02
	15	0.0000	0.0000	0.0000	0.0000	0.0000	1.75
	16	0.0000	0.0000	0.0126	0.0000	0.0000	0.51
	17	0.0000	0.0000	0.0000	0.0146	0.0000	2.45
	18	0.0365	0.0177	0.0000	0.0000	0.0000	1.52
	19	0.0000	0.0220	0.0000	0.0000	0.0000	0.56
	20	0.0000	0.0000	0.0000	0.0000	0.0000	0.26
	21	0.0000	0.0000	0.0000	0.0000	0.0000	0.83
	22	0.0000	0.0000	0.0000	0.0000	0.0000	1.35
	23	0.0000	0.0000	0.0000	0.0000	0.0000	2.47
	24	0.0000	0.0000	0.0000	0.0000	0.0000	1.94
	25	0.0000	0.0000	0.0000	0.0000	0.0000	−1.1
	26	0.0000	0.0000	0.0000	0.0000	0.0000	1.74
	27	0.0000	0.0000	0.0000	0.0000	0.0000	−1.08
	28	0.0000	0.0000	0.0000	0.0000	0.0000	−0.46
	29	0.0160	0.0000	0.0000	0.0000	0.0000	2.38
	30	0.0299	0.0000	0.0000	0.0000	0.0000	0.36

[0098]

TABLE 4
Predicted and Experimental Values of Active Concentration
(log1/C) of Mitomycins 1-30 Against Human Tumor
Compound	R	Prediction	Experimenter	resid
1	NH2	7.711772	7.7	−0.01177
2	HOC3H6NH	7.071587	6.98	−0.09159
3	HC═CCH2—NH	8.102683	8.46	0.357317
4	tetrahydrofuryl-NH	7.245377	7.13	−0.11538
5	2-furyl-C2H4—NH	7.565948	7.34	−0.22595
6	2-pyridyl-C2H4—NH	7.38	7.38	−1.3E−14
7	C6H5NH	8.862808	8.78	−0.08281
8	4-H2N—C6H4—NH	7.642204	7.83	0.187796
9	4-F—C6H4—NH	8.67	8.67	−2E−14
10	4-Br—C6H4—NH	8.72	8.72	1.78E−14
11	3-I—C6H4—NH	8.7268	8.9	0.1732
12	4-I—C6H4—NH	8.771307	8.77	−0.00131
13	4-OH—C6H4—NH	7.965666	7.88	−0.08567
14	4-NO2—C6H4—NH	9.015853	9.07	0.054147
15	3-I-4-OH—C6H3—NH	7.931492	7.76	−0.17149
16	4-OH-3-NO2—C6H3—NH	7.76895	7.71	−0.05895
17	5-indolyl-NH	8.75	8.75	−8.9E−15
18	4-methyl-thiazolyl-NH	8.679922	8.69	0.010078
19	3-pyrazolyl-NH	7.388116	7.38	−0.00812
20	CH3O	9.602933	9.52	−0.08293
21	c-C3H5—O	9.080572	9.2	0.119428
22	c-C3H5—CH2—O	9.304672	9.43	0.125328
23	c-C4H7—CH2—O	9.787183	9.66	−0.12718
24	C6H5—CH2—O	9.481265	9.21	−0.27126
25	HO—C2H4—O	8.397708	8.31	−0.08771
26	C6H5—O—C2H4—O	8.808812	9.48	0.671188
27	HO—C2H4—O—C2H4—O	7.88795	7.32	−0.56795
28	CH3—O—C2H4—O—C2H4—O	7.786789	8.24	0.453211
29	C6H5—S—C2H4—O	9.480943	9.16	−0.32094
30	HO—C2H4—SS—C2H4—O	8.490691	8.65	0.159309

[0099] Table 4 above (presented graphically in FIG. 1) demonstrates that the modified 3D CAN(TM) allows us to quantify the set of bioactivity parameters of substituted mytomycins with accuracy, considerably higher then has been previously reported by other authors.

Example 2

The use of 3D-CAN(TM) Approach for Quantification of Dissociation Constants of Molecules Containing Carboxylic Group

[0100] Values of ionization constants of 827 various carboxylic acids (including small polypeptides) have been extrapolated to 25° C. and zero ionic strength (Kortum, G.; Vogel, W.; Alldrussow, K. Dissociation Constants of Organic Acids in Aqueous Solution. Butter Worth: London, 1961, Perrin, D. D.; Dempsey, B.; Seijeant, E. P. pKa Prediction for Organic Acids and Bases. Chapman & Hall, London: New York, 1981). The structures of acids molecules have been optimized within MM+ routine of Hyperchem software package allowing simple estimation of the standard geometries in the gas phase.

[0101] We have assumed ionizable oxygen as the reaction center, and have composed [827×21] R-matrix for 827 compounds containing 21 types of substituent atoms. The following atomic types: H, C sp3, C sp2, C sp, Caromatic, N sp3, N sp (CN group), O sp2, O sp3, F, Cl, Br, I, S sp3, S4 (from —SO2—) Si, Se, N+, O−, N+sp2 have been specified. Nitro groups in nitro-substituted compounds were considered as subatomic unit and the corresponding r parameters have been taken as the distances between reaction center and nitrogen of NO2. Ionized carboxylic groups have been considered as having full negative charge on one of oxygen atoms, while the other is in O sp2 configuration.

[0102] The procedure of composition of R-matrix has been performed by MATLAB-routine, which exports atomic types and coordinates from Hyperchem structural file, arranges atoms according to the types specified and calculates intramolecular distances. After atoms-reaction centers have been indicated for all molecules of a reaction series, the routine has composed the corresponding R-matrix.

[0103] The columns of such [827×21] matrix of the reaction series have been taken as the sets of independent variables and the corresponding thermodynamic pK-s have been considered as dependent parameters of following polynomial equation: 13${\mathrm{pK}}_{\mathrm{RCOOH}}=\sum _i^{N-1}\frac{{\delta }_i^a}{r_i^2}+\mathrm{const}$

[0104] where δia is introduced atomic operational parameter, reflecting the ability of atoms of one type to contribute to pK value of N-atomic caboxylic acid RCOOH where R represents the molecular environment of the carboxylic group.

[0105] A multilinear regression has then been established with high accuracy (Const =4.84+/−0.12; N=827; R(mult)=0.9703; S=0.1035). The estimated dissociation constants of the carboxylic acids are presented in the Table 5. The interrelation between estimated and experimental pK values is present graphically in FIG. 2. The structures of the various carboxylic acids are presented in Scheme 1.

TABLE 5
Experimental (25 C, I = 0) and estimated dissociation
constants of compounds containing carboxylic groups.
Nr	Name	pK corr	pK calc	Δ
1	HCOOH	3.75	4.10	−0.35
2	CH3COOH	4.76	4.30	0.46
3	C2H5COOH	4.87	4.58	0.29
4	C3H7COOH	4.82	4.68	0.14
5	iso C3H7COOH	4.84	4.72	0.12
6	C4H9COOH	4.80	4.77	0.03
7	iso-C4H9COOH	4.74	4.78	−0.03
8	t-C4H9COOH	4.97	4.86	0.11
9	sec-C4H9COOH	4.88	4.84	0.04
10	C5H10COOH	4.88	4.80	0.08
11	(CH3)2CH—C2H4COOH	4.80	4.79	0.01
12	C3H7CH(CH3)COOH	4.86	4.92	−0.06
13	C2H5CH(CH3)CH2COOH	4.91	4.86	0.05
14	C2H5C(CH3)2COOH	5.13	4.97	0.16
15	(C2H5)2CHCOOH	4.71	4.94	−0.23
16	C6H13COOH	4.89	4.79	0.10
17	t-C4H9C2H4COOH	4.86	4.92	−0.06
18	C3H7CH(C2H5)COOH	4.78	5.01	−0.24
19	C7Hi5COOH	4.89	4.86	0.03
20	C8HnCOOH	4.95	4.88	0.07
21	HOOCCOOH	1.27	2.68	−1.41
22	−OOCCOOH	4.28	5.37	−1.09
23	HOOCCH2COOH	2.84	3.01	−0.17
24	−OOCH2COOH	5.66	4.95	0.71
25	HOOCC2H4COOH	4.21	4.08	0.12
26	−OOCC2H4COOH	5.64	5.52	0.11
27	HOOCC3H6COOH	4.34	4.31	0.03
28	−OOCC3H6COOH	5.41	5.16	0.25
29	HOOCC4H8COOH	4.43	4.35	0.08
30	−OOCC4H8COOH	5.41	5.12	0.29
31	HOOCC5H,0COOH	4.48	4.38	0.10
32	−OOCC5H10COOH	5.42	5.36	0.07
33	HOOCC6H12COOH	4.52	4.52	0.00
34	−OOCC6H12COOH	5.40	5.27	0.14
35	HOOCC7H14COOH	4.55	4.60	−0.05
36	−OOCC7H12COOH	5.41	5.12	0.30
37	HOOCCH(CH3)COOH	3.05	3.32	−0.27
38	−OOCCH(CH3)COOH	5.76	6.01	−0.26
39	HOOCCH(C2H5)COOH	2.99	3.07	−0.08
40	−OOCCH(C2H5)COOH	5.83	6.05	−0.22
41	HOOCCH(C3H7)COOH	3.00	2.93	0.07
42	−OOCCH(C3H7)COOH	5.84	6.15	−0.30
43	HOOCCH(iso-C3H7)COOH	2.94	3.16	−0.22
44	−OOCCH(iso-C3H7)COOH	5.88	6.23	−0.35
45	HOOCC(CH3)2COOH	3.17	3.26	−0.09
46	−OOCC(CH3)2COOH	6.06	5.66	0.40
47	HOOCC(CH3)(C2H5)COOH	2.86	2.67	0.19
48	−OOCC(CH3)(C2H5)COOH	6.41	6.49	−0.08
49	HOOCC(C2H5)2COOH	2.21	3.13	−0.92
50	−OOCC(C2H5)2COOH	7.29	7.67	−0.38
51	HOOCC(C2H5)(C3H7)COOH	2.15	3.12	−0.98
52	−OOCC(C2H5)(C3H7)COOH	7.43	7.77	−0.33
53	HOOCC(C3H7)2COOH	2.07	3.17	−1.10
54	−OOCC(C3H7)2COOH	7.51	7.85	−0.34
55	−OOCCH(CH3)CH2COOH	5.73	5.46	0.27
56	HOOCCH(CH3)CH(CH3)COOH meso	3.77	3.72	0.05
57	−OOCCH(CH3)CH(CH3)COOH meso	5.94	5.84	0.10
58	HOOCCH(CH3)CH(CH3)COOH rac	3.94	3.81	0.13
59	−OOCCH(CH3)CH(CH3)COOH rac	6.20	6.27	−0.07
60	HOOCCH(C2H5)CH2COOH	4.08	4.18	−0.10
61	HOOCC(C2H5)2CH2COOH	3.84	4.21	−0.37
62	HOOCCH(C2H5)CH(C2H5)COOH meso	3.63	3.33	0.30
63	−OOCCH(C2H5)CH(C2H5)COOH meso	6.46	6.79	−0.33
64	HOOCCH(C2H5)CH(C2H5)COOH rac	3.51	3.59	−0.08
65	−OOCCH(C2H5)CH(C2H5)COOH rac	6.60	6.44	0.15
66	HOOCCH(C2H5)C(C2H5)2COOH	2.74	2.28	0.46
67	HOOCCH2CH(CH3)CH2COOH	4.25	4.44	−0.19
68	−OOCCH2CH(CH3)CH2COOH	5.41	5.62	−0.21
69	HOOCCH2CH(C2H5)CH2COOH	4.29	4.52	−0.24
70	−OOCCH2CH(C2H5)CH2COOH	5.33	5.29	0.04
71	HOOCCH2C(CH3)2CH2COOH	3.70	3.77	−0.07
72	−OOCCH2C(CH3)2CH2COOH	6.34	6.11	0.23
73	HOOCCH2CH(C3H7)CH2COOH	4.31	4.59	−0.28
74	−OOCCH2CH(C3H7)CH2COOH	5.39	5.85	−0.47
75	HOOCCH2CH(iso-C3H7)CH2COOH	4.30	4.68	−0.38
76	−OOCCH2CH(iso-C3H7)CH2COOH	5.51	5.53	−0.02
77	HOOCCH2C(C2H5)(CH3)CH2COOH	3.62	3.94	−0.32
78	−OOCCH2C(C2H5)(CH3)CH2COOH	6.70	6.52	0.18
79	HOOCCH2C(C2H5)2CH2COOH	3.62	3.90	−0.28
80	−OOCCH2C(C2H5)2CH2COOH	7.12	7.24	−0.12
81	HOOCCH2C(C3H7)(CH3)CH2COOH	3.63	3.13	0.50
82	HOOCCH2C(C3H7)(C2H5)CH2COOH	3.51	3.46	0.05
83	HOOCCH2C(C3H7)2CH2COOH	3.69	4.37	−0.68
84	−OOCCH2C(C3H7)2CH2COOH	7.31	7.36	−0.05
85	H2OCHCOOH	4.25	4.31	−0.07
86	CH3HC═CHCOOH trans	4.69	4.40	0.29
87	CH3HC═CHCOOH cis	4.48	4.56	−0.08
88	H2C═CHCH2COOH	4.34	4.54	−0.20
89	H2C═C(CH3)COOH	4.73	4.43	0.30
90	H3CC═CCOOH	2.65	2.69	−0.04
91	H5C2CH═CHCOOH	4.69	4.48	0.21
92	H2C═CHC2H4COOH	4.67	4.62	0.05
93	H3CCH═CH(CH3)COOH cis	4.36	4.67	−0.31
94	H3CCH═CH(CH3)COOH trans	5.06	4.52	0.54
95	(H3C)2C═CHCOOH	5.12	4.65	0.47
96	H7C3CH═CHCOOH	4.70	4.53	0.18
97	H5C2CH═CHCH2COOH trans	4.52	4.66	−0.15
98	H3CCH═CHC2H4COOH trans	4.72	4.65	0.06
99	H2C═CHC3H6COOH	4.72	4.70	0.02
100	H5C2C(CH3)═CHCOOH trans	5.13	4.68	0.45
101	H5C2C(CH3)═CHCOOH cis	5.15	4.81	0.34
102	iso-H7C3—CH═CHCOOH	4.70	4.56	0.14
103	(H3C)2C═CHCH2COOH	4.60	4.69	−0.09
104	(H3C)2C═CHC2H4COOH	4.80	4.72	0.08
105	HOOCCH═CHCOOH cis	2.00	2.69	−0.69
106	−QOCCH═CHCOOH cis	6.26	5.63	0.63
107	HOOCCH═CHCOOH trans	3.02	3.83	−0.81
108	−OOCCH═CHCOOH trans	4.45	5.16	−0.71
109	HOOCCH2—CH═CHCOOH	3.77	4.11	−0.34
110	−OOCCH2—CH═CHCOOH	5.08	5.56	−0.48
111	−OOCC(CH3)═CHCOOH cis	6.29	5.77	0.52
112	−OOCC(CH3)═CHCOOH trans	4.89	5.44	−0.54
113	H2C═C(COO−)CH2COOH	5.64	5.75	−0.11
114	C3H5(cyclo)COOH	4.83	4.57	0.26
115	C4H7(cyclo)COOH	4.79	4.68	0.10
116	C5H9(cyclo)COOH	4.99	4.91	0.07
117	C6H11(cyclo)COOH	4.90	4.89	0.00
118	C6H10(cyclo), 1-CH3, 1-COOH	5.13	5.06	0.07
119	C6H10(cyclo)-2-CH3, 1-COOH trans	5.74	5.08	0.66
120	C6H10(cyclo)-2-CH3, 1-COOH ecvat	5.04	5.32	−0.29
121	C6H10(cyclo)-3-CH3, 1-COOH trans	5.02	4.91	0.12
122	C6H10(cyclo)-3-CH3, 1-COOH ecvat	4.88	5.11	−0.23
123	C6H10(cyclo)-4-CH3, 1-COOH trans	4.88	4.98	−0.10
124	C6H10(cyclo)-4-CH3, 1-COOH ecvat	5.04	4.98	0.06
125	C6H11(cyclo)CH2COOH	4.80	4.83	−0.03
126	C6H11(cyclo)C2H4COOH	4.91	4.78	0.13
127	C6H11(cyclo)C3H6COOH	4.95	4.85	0.10
128	C3H4(cyclo)-1-COOH, 1-COOH	1.82	2.95	−1.13
129	C3H4(cyclo)-1-COO−, 1-COOH	5.43	5.45	−0.02
130	C3H4(cyclo)-2-COOH, 1-COOH axial	3.66	3.88	−0.22
131	C3H4(cyclo)-2-COCH, 1-COOH axial	5.14	5.04	0.10
132	C3H4(cyclo)-2-COOH, 1-COOH ecvat	3.33	3.40	−0.07
133	C3H4(cyclo)-2-COO−, 1-COOH ecvat	5.47	5.05	0.42
134	C4H6(cyclo)-1-COOH, 1-COOH	3.13	3.70	−0.58
135	C4H6(cyclo)-1-COO−, 1-COOH	5.88	5.81	0.07
136	C4H6(cyclo)-2-COOH, 1-COOH axial	3.79	4.19	−0.40
137	C4H6(cyclo)-2-COO−, 1-COOH axial	5.61	5.45	0.16
138	C4H6(cyclo)-2-COOH, 1-COOH ecvat	3.90	3.52	0.38
139	C4H6(cyclo)-2-COO−, 1-COOH ecvat	5.89	6.19	−0.30
140	C4H6(cyclo)-3-COOH, 1-COOH axial	3.81	4.25	−0.44
141	C4H6(cyclo)-3-COO−, 1-COOH axial	5.28	5.00	0.28
142	C4H6(cyclo)-3-COOH, 1-COOH ecvat	4.03	3.74	0.29
143	C4H6(cyclo)-3-COO−, 1-COOH ecvat	5.31	5.08	0.23
144	C5H8(cyclo)-1-COOH, 1-COOH	3.23	3.01	0.22
145	C5H8(cyclo)-2-COOH, 1-COOH axial	3.96	4.25	−0.29
146	C5H8(cyclo)-2-COO−, 1-COOH axial	5.85	5.47	0.38
147	C5H8(cyclo)-2-COOH, 1-COOH ecvat	4.43	4.32	0.11
148	C5H8(cyclo)-2-COO−, 1-COOH ecvat	6.57	6.46	0.10
149	C5H8(cyclo)-3-COOH, 1-COOH axial	4.32	4.42	−0.10
150	C5H8(cyclo)-3-COO−, 1-COOH axial	5.42	5.27	0.15
151	C5H8(cyclo)-3-COOH, 1-COOH ecvat	4.26	4.05	0.21
152	C5H8(cyclo)-3-COO−, 1-COOH ecvat	5.51	5.28	0.23
153	C5H8(cyclo)-2-CH2COOH, 1-COOH axial	4.44	4.42	0.02
154	C5H8(cyclo)-2-CH2COO−, 1-COOH axial	5.74	5.80	−0.06
155	C5H8(cyclo)-2-CH2COOH, 1-COOH ecvat	4.45	4.76	−0.31
156	C5H8(cyclo)-2-CH2COO−, 1-COOH ecvat	5.86	5.87	−0.01
157	C5H8(cyclo)-1-CH2COOH, 1-CH2COOH	3.80	4.19	−0.39
158	C5H8(cyclo)-1-CH2COO−1-CH2COOH	6.77	6.86	−0.09
159	C5H8(cyclo)-2-CH2COOH, 1-CH2COOH axial	4.48	4.61	−0.13
160	C5H8(cyclo)-2-CH2COO−, 1-CH2COOH axial	5.50	5.76	−0.26
161	C5H8(cyclo), 2-CH2COOH, 1-CH2COOH ecvat	4.47	4.32	0.15
162	C5H8(cyclo), 2-CH2COO−, 1-CH2COOH ecvat	5.49	5.08	0.41
163	C5H8(cyclo), 3-CH2COOH, 1-CH2COOH ecvat	3.79	3.48	0.32
164	C5H7(cyclo), 3-CH3, 1-CH2COOH, 1-CH2COOH	6.74	6.37	0.37
165	C6H10(cyclo), 1-COOH, 1-COOH	3.45	3.03	0.42
166	C6H10(cyclo), 2-COOH, 1-COOH axial	4.25	4.42	−0.17
167	C6H10(cyclo), 2-COO−, 1-COOH axial	6.01	6.20	−0.18
168	C6H10(cyclo), 2-COOH, 1-COOH ecvat	4.38	4.29	0.09
169	C6H10(cyclo), 2-COO−, 1-COOH ecvat	6.86	6.27	0.59
170	C6H10(cyclo), 3-COOH, 1-COOH axial	4.37	4.33	0.04
171	C6H10(cyclo), 3-COO−, 1-COOH axial	5.81	5.62	0.19
172	C6H10(cyclo), 3-COOH, 1-COOH ecvat	4.19	3.93	0.26
173	C6H10(cyclo), 3-COO−, 1-COOH ecvat	5.59	5.55	0.04
174	C6H10(cyclo), 4-COOH, 1-COOH axial	4.27	4.62	−0.35
175	C6H10(cyclo), 4-COO−, 1-COOH axial	5.50	5.34	0.16
176	(1)	4.00	4.34	−0.34
177	(2)	5.88	6.02	−0.14
178	(3)	3.94	4.07	−0.13
179	(4)	6.88	6.87	0.01
180	C6H10(cyclo), 1-CH2COOH, 1-CH2COOH	3.49	3.36	0.12
181	C6H10(cyclo), 1-CH2COOH, 1-CH2COOH	6.96	6.77	0.20
182	C6H10(cyclo), 2-CH2COOH, 1-CH2COOH	4.43	4.48	−0.05
	axial
183	C6H10(cyclo), 2-CH2COO−, 2-CH2COOH	5.49	5.70	−0.21
	axial
184	C6H10(cyclo), 2-CH2COOH, 1-CH2COOH	4.47	4.63	−0.16
	ecvat
185	C6H10(cyclo), 2-CH2COO−, 1-CH2COOH	5.52	5.62	−0.10
	ecvat
186	C6H10(cyclo), 2-CH2COOH, 2-CH3, 1-CH2COOH	6.89	6.71	0.17
187	C6H10(cyclo), 2-CH2COOH, 3-CH3, 1-CH2COOH	3.49	3.42	0.07
188	C6H10(cyclo), 2-CH2COO−, 3-CH3, 1-CH2COOH	6.08	6.34	−0.26
189	C6H10(cyclo), 4-CH3, 1-CH2COOH, 1-CH2COOH	3.49	3.17	0.32
190	C6H10(cyclo), 4-CH31-CH2COO−, 1-CH2COOH	6.10	6.14	−0.04
191	(5)	5.01	5.13	−0.12
192	(6)	6.78	6.75	0.03
193	(7)	4.00	4.21	−0.21
194	(8)	5.70	5.87	−0.18
195	(9)	3.98	3.99	−0.01
196	(10)	6.47	6.39	0.08
197	(11)	4.07	4.48	−0.41
198	(12)	5.73	5.48	0.25
199	(13)	4.14	4.45	−0.31
200	(14)	7.48	7.73	−0.25
201	(15)	4.57	4.35	0.22
202	(16)	6.82	6.86	−0.04
203	(17)	4.11	3.92	0.19
204	(18)	5.81	5.38	0.43
205	(19)	4.30	3.80	0.50
206	(20)	7.14	7.37	−0.23
207	(21)	4.51	4.23	0.28
208	(22)	6.72	6.49	0.22
209	(23)	4.14	3.93	0.21
210	(24)	6.24	6.14	0.10
211	(25)	4.84	4.37	0.47
212	(26)	7.05	7.13	−0.08
213	(27)	4.20	3.96	0.24
214	(28)	7.92	7.79	0.13
215	(29)	4.71	4.33	0.38
216	(30)	6.86	7.13	−0.28
217	(31)	4.61	4.32	0.29
218	(32)	6.96	6.75	0.21
219	(33)	4.57	4.89	−0.32
220	(34)	6.25	6.06	0.19
221	(35)	4.20	3.93	0.27
222	(36)	7.92	8.36	−0.44
223	(37)	4.77	4.46	0.31
224	(38)	6.96	6.72	0.23
225	(39)	4.30	3.92	0.38
226	(40)	6.15	5.84	0.30
227	(41)	4.51	4.88	−0.37
228	(42)	6.09	6.40	−0.32
229	(43)	4.74	4.91	−0.17
230	(44)	6.31	6.01	0.30
231	(45)	4.50	4.75	−0.25
232	(46)	5.70	5.96	−0.26
233	(47)	3.82	4.34	−0.52
234	(48)	5.32	5.28	0.04
235	(49)	2.34	2.50	−0.16
236	(50)	8.31	8.65	−0.35
237	(51)	3.60	4.49	−0.89
238	(52)	5.29	5.64	−0.36
239	(53)	3.86	4.27	−0.41
240	(54)	5.59	5.39	0.20
241	FCH2COOH	2.59	3.74	−1.15
242	ClCH2COOH	2.82	2.62	0.20
243	BrCH2COOH	2.90	2.49	0.41
244	ICH2COOH	3.18	3.25	−0.07
245	N≡CCH2COOH	2.45	1.75	0.70
246	Cl2CHCOOH	1.37	1.83	−0.47
247	Cl3CCOOH	0.63	0.50	0.13
248	CH3CH(Cl)COOH	2.91	2.72	0.18
249	ClC2H4COOH	4.17	3.89	0.28
250	CH3CH(Br)COOH	3.00	2.88	0.12
251	BrC2H4COOH	4.06	3.84	0.23
252	CH3CH(I)COOH	3.16	3.64	−0.48
253	IC2H4COOH	4.16	4.14	0.02
254	CH3CH(CN)COOH	2.37	2.40	−0.04
255	N≡CC2H4COOH	3.99	3.66	0.33
256	F3CCH2COOH	2.95	3.33	−0.38
257	(CH3)2C(Cl)COOH	3.02	3.20	−0.18
258	N≡CC3H6COOH	4.44	4.03	0.41
259	(CH3)2C(CN)COOH	2.42	2.42	0.00
260	F3CC2H4COOH	4.16	4.19	−0.03
261	C2H5CH(CH2Br)COOH	3.97	4.17	−0.20
262	F3CC3H6COOH	4.49	4.37	0.12
263	F2CHC3F6COOH	2.65	2.55	0.11
264	F7C3C2H4COOH	4.18	3.95	0.23
265	F2CHC5F,oCOOH	2.68	2.18	0.50
266	F2CHC7F14COOH	2.60	2.07	0.53
267	H2C═CFCOOH	2.55	3.72	−1.16
268	F2C═CHCOOH	3.17	3.49	−0.33
269	F2C═CFCOOH	1.79	3.15	−1.36
270	ClCH═CHCOOH trans	3.70	3.63	0.07
271	ClCH═CHCOOH cis	3.32	3.54	−0.22
272	Cl2C═CHCOOH	1.15	0.88	0.27
273	CH3CH═CClCOOH	3.22	3.53	−0.31
274	H2C═CHCHClCOOH	2.54	2.98	−0.44
275	F3CCH═CHCOOH	3.35	3.24	0.11
276	C3F7CH═CHCOOH	3.23	2.91	0.32
277	C6H11(cyclo)—CH(CN)COOH	2.37	2.70	−0.33
278	C6Hio(cyclo),2-CN, 1-COOH axial	3.86	4.09	−0.23
279	HOOCCH(Br)CH2COOH	2.75	2.43	0.−32
280	−OOCCH(Br)CH2COOH	4.44	4.47	−0.03
281	HOOCCH(Cl)CH(Cl)COOH rac	1.43	1.44	−0.02
282	−OOCCH(Cl)CH(Cl)COOH rac	2.78	3.07	−0.29
283	HOOCCH(Cl)CH(Cl)COOH meso	1.52	1.56	−0.04
284	−OOCCH(Cl)CH(Cl)COOH meso	2.96	2.72	0.24
285	HOOCCH(Br)CH(Cl)COOH meso	1.46	1.61	−0.16
286	−OOCCH(Cl)CH(Br)COOH meso	2.79	3.14	−0.35
287	HOOCCH(Br)CH(Cl)COOH rac	1.43	1.52	−0.09
288	−OOCCH(Cl)CH(Br)COOH rac	2.63	2.73	−0.10
289	HOOCCH(Br)CH(Br)COOH meso	1.42	1.85	−0.43
290	−OOCCH(Br)CH(Br)COOH meso	3.27	3.47	−0.19
291	HOOCCH(Br)CH(Br)COOH rac	1.51	1.40	0.11
292	−OOCCH(Br)CH(Br)COOH rac	2.74	2.66	0.08
293	HOCH2COOH	3.83	3.87	−0.04
294	C2H5OCH2COOH	3.70	4.01	−0.31
295	C5H9(cyclo)OCH2COOH	3.70	3.76	−0.06
296	C6H11(cyclo)OCH2COOH	3.54	3.74	−0.20
297	C6H11(cyclo)—CH2OCH2COOH	3.90	4.17	−0.27
298	C6H10(cyclo), 1-OCH2COOH, 2-CH3	3.80	3.87	−0.08
299	C6H10(cyclo), 1-OCH2COOH, 3-CH3axial	3.81	3.78	0.03
300	C6H10(cyclo), 1-OCH2COOH, 3-CH3ecvat	3.85	4.20	−0.34
301	(55)	4.75	4.34	0.41
302	C6H5OCH2COOH	3.17	3.31	−0.14
303	C6H4(2-CH3)OCH2COOH	3.23	3.45	−0.22
304	C6H4(3-CH3)OCH2COOH	3.20	3.35	−0.15
305	C6H4(4-CH3)OCH2COOH	3.22	3.34	−0.12
306	C6H3(2-CH3, 6-CH3)OCH2COOH	3.36	3.55	−0.19
307	C6H4(2-OCH3)OCH2COOH	3.23	3.04	0.19
308	C6H4(3-OCH3)OCH2COOH	3.14	3.25	−0.10
309	C6H4(4-OCH3)OCH2COOH	3.21	3.34	−0.13
310	CH3CH(OH)COOH	3.86	3.47	0.39
311	C6H11(cyclo)OCH(CH3)COOH	3.64	3.98	−0.34
312	C6H10(cyclo) 2-CH3, 1-OCH(CH3)COOH	3.65	4.10	−0.45
313	CH3C(CH3)(OH)COOH	4.11	4.28	−0.18
314	C2H5C(CH3)(OH)COOH	4.06	3.69	0.38
315	CH3CH(OH)CH(CH3)COOH	4.72	4.37	0.35
316	(C2H5)2C(OH)COOH	3.87	3.86	0.01
317	CH3CH(OH)C2H4COOH	4.76	4.50	0.26
318	CH3C(OH)(CH3)C2H4COOH	4.94	4.58	0.36
319	HOCH2(CH(OH))4COOH	3.23	2.85	0.38
320	(CH3)2CHCH(OH)C2H4CH(CH3)CH2COOH	5.17	4.88	0.29
321	C6H10(cyclo), 2-OH, 1-COOH axial	4.68	4.64	0.04
322	C6H10(cyclo), 2-OH, 1-COOH ecvat	4.80	4.47	0.33
323	C6H10(cyclo), 3-OH, 1-COOH axial	4.81	4.60	0.20
324	C6H10(cyclo), 3-OH, 1-COOH ecvat	4.60	4.51	0.09
325	C6H10(cyclo), 4-OH, 1-COOH axial	4.68	4.71	−0.04
326	C6H10(cyclo), 4-OH, 1-COOH ecvat	4.84	4.66	0.17
327	−OOCCH(OH)CH2COOH	5.14	4.86	0.28
328	HOOCCH(OH)CH(OH)COOH rac	3.04	3.22	−0.19
329	−OOCCH(OH)CH(OH)COOH rac	4.37	4.15	0.22
330	HOOCCH(OH)CH(OH)COOH meso	3.22	3.04	0.18
331	−OOCCH(OH)CH(OH)COOH meso	4.82	4.31	0.51
332	HOOCCH2C(OH)(COOH)CH2COOH	3.13	2.72	0.41
333	HOOCCH2C(OH)(COOH)CH2COOH	4.76	4.44	0.32
334	HOOCCH2C(OH)(COOH)CH2COOH	6.40	6.05	0.34
335	H3N+CH2COOH	2.35	2.15	0.20
336	CH3N+H2CH2COOH	2.35	2.34	0.01
337	C2H5N+H2CH2COOH	2.34	2.37	−0.03
338	C3H7N+H2CH2COOH	2.35	2.30	0.05
339	C4H9N+H2CH2COOH	2.35	2.47	−0.12
340	Iso-C4H9N+H2CH2COOH	2.35	2.50	−0.15
341	HC(O)NHCH2COOH	3.43	3.67	−0.24
342	H3CC(O)NHCH2COOH	3.67	3.74	−0.07
343	ClCH2C(O)NHCH2COOH	3.38	3.43	−0.05
344	C2H5C(O)NHCH2COOH	3.72	3.78	−0.07
345	H2NC(O)NHCH2COOH	3.88	3.54	0.33
346	C2H5OC(O)NHCH2COOH	3.68	3.49	0.19
347	H3N+CH(CH3)COOH	2.34	2.24	0.10
348	CH3N+H2CH(CH3)COOH	2.22	2.49	−0.27
349	C2H5N+H2CH(CH3)COOH	2.22	2.36	−0.14
350	C3H7N+H2CH(CH3)COOH	2.21	2.61	−0.40
351	CH3C(O)NHCH(CH3)COOH	3.72	3.53	0.19
352	H2NC(O)NHCH(CH3)COOH	3.89	3.96	−0.07
353	H3N+C2H4COOH	3.55	3.54	0.01
354	CH3C(O)NHC2H4COOH	4.45	4.22	0.23
355	H3N+C(O)NHC2H4COOH	4.49	4.15	0.34
356	H3N+CH(C2H5)COOH	2.29	2.32	−0.04
357	CH3C(O)NHCH(C2H5)COOH	3.72	3.61	0.11
358	H3N+C(O)NHCH(C2H5)COOH	3.89	4.02	−0.14
359	H3N+C3H6COOH	4.03	3.98	0.05
360	H3N+C(O)NHC3H6COOH	4.68	4.34	0.35
361	H3N+C(CH3)2COOH	2.36	2.14	0.22
362	H3N+C(O)NHC(CH3)2COOH	4.46	4.17	0.29
363	H3N+CH(C3H7)COOH	2.32	2.25	0.07
364	H3N+CH(C2H5)CH2COOH	4.02	3.83	0.19
365	H3K+C4H8COOH	4.20	3.92	0.28
366	H3N+CH(iso-C3H7)COOH	2.29	2.29	−0.01
367	H3N+CH(C4H9)COOH	2.34	2.27	0.07
368	H3N+C5H10COOH	4.43	4.40	0.03
369	H3N+CH(iso-C4H9)COOH	2.33	2.38	−0.05
370	H3N+CH(sec-C4H9)COOH	2.32	2.55	−0.23
371	H3N+C11H22COOH	4.65	4.84	−0.19
372	C6H10(cyclo), 1-N+H3, 1-COOH	2.66	2.54	0.11
373	C6H10(cyclo), 1-N+H3, 2-COOH	3.59	3.41	0.18
374	C5H10(cyclo), 1-N+H3, 3-COOH axial	3.85	4.08	−0.23
375	C6H10(cyclo), 1-N+H3, 3-COOH ecvat	3.70	4.10	−0.40
376	C6H10(cyclo), 1-N+H3, 4-COOH axial	4.39	4.24	0.15
377	C6H10(cyclo), 1-N+H3, 4-COOH ecvat	4.83	4.22	0.60
378	H3N+C3H6CH(N+H3)COOH	1.94	2.08	−0.14
379	H3N+CH(C3H6NHC(═N+H2)NH2)COOH	1.82	1.97	−0.15
380	(56)	1.82	1.67	0.15
381	H3N+CH(C3H6NHC(O)NH2)COOH	2.43	2.17	0.26
382	H3N+CH(C4H8N+H3)COOH	2.18	2.12	0.06
383	H3N+CH(CH2COOH)COOH	1.98	1.74	0.24
384	H3N+CH(CH2COO−)COOH	3.96	3.55	0.41
385	H3N+CH(C2H4COOH)COOH	2.10	2.12	−0.02
386	H3N+CH(C2H4COO−)COOH	4.07	4.20	−0.13
387	C2H5COOCH(N+H3)C2H4COOH	3.85	3.76	0.08
388	H3N+CH(C2H4COOC2H5)COOH	2.15	2.07	0.08
389	HOOCCH2N+H2CH2COOH	2.54	2.47	0.07
390	HOOCCH2N+H(CH3)CH2COOH	2.17	1.92	0.24
391	C6H5N(CH2COOH)2	2.42	2.47	−0.05
392	C6H5N(CH2COO−)CH2COOH	5.03	4.86	0.17
393	N+H(CH2COO−)(CH2COOH)CH2COOH	2.94	2.61	0.33
394	HOOCC2H4N+H2CH2COOH	3.58	3.35	0.22
395	HOOCC2H4N+H2C2H4COOH	4.06	3.62	0.44
396	HOOCC2H4N(CH2COOH)C2H4N+H(C2H4COOH)CH2	2.97	2.29	0.67
	COOH
397	HOOCC2H4N(CH2COO−)	3.76	3.22	0.54
	C2H4N+H(C2H4COOH)CH2COOH
398	HOOCC2H4N(CH2COO−)C2H4N+H(CH2COO−)	5.76	4.83	0.93
	C2H4COOH
399	(HOOCC2H4)2NC2H4N+H(C2H4COOH)C2H4COOH	2.97	3.30	−0.33
400	HOOCC2H4(−OOCC2H4)	3.40	3.23	0.16
	NC2H4N+H(C2H4COOH)C2H4COOH
401	CH3C(O)COOH	2.49	3.24	−0.75
402	CH3C(O)CH2COOH	3.63	4.15	−0.52
403	CH3C(O)C2H4COOH	4.71	4.46	0.25
404	CH3C(O)CH2C(O)COOH	2.59	3.04	−0.45
405	CH3C(O)C3H6COOH	4.76	4.47	0.29
406	HOOCCH2C(O)COOH	2.55	2.89	−0.34
407	−OOCC(O)CH2COOH	4.37	4.37	0.00
408	C6H4(2-F)OCH2COOH)	3.09	3.28	−0.19
409	C6H4(3-F)OCH2COOH	3.08	3.28	−0.20
410	C6H4(4-F)OCH2COOH	3.13	3.29	−0.16
411	C6H4(2-Cl)OCH2COOH	3.05	2.96	0.09
412	C6H4(3-Cl)OCH2COOH—	3.07	3.11	−0.04
413	C6H4(4-Cl)OCH2COOH	3.10	3.16	−0.06
414	C6H3(2-CH3, 4-Cl)OCH2COOH	3.28	3.29	0.00
415	C6H2(2-CH3, 4-Cl, 6-Cl)OCH2COOH	3.13	2.83	0.30
416	C6H3(2-Cl, 4-Cl)OCH2COOH	3.18	3.41	−0.23
417	C6H4(2-Br)OCH2COOH	3.12	2.84	0.29
418	C6H4(3-Br)OCH2COOH	3.10	3.09	0.01
419	C6H4(4-Br)OCH2COOH	3.13	3.14	−0.01
420	C6H4(2-I)OCH2COOH	3.17	2.84	0.34
421	C6H4(3-I)OCH2COOH	3.13	3.17	−0.04
422	C6H4(4-I)OCH2COOH	3.16	3.22	−0.06
423	C6H4(2-CN)OCH2COOH	2.97	3.28	−0.31
424	C6H4(3-CN)OCH2COOH	3.03	2.92	0.12
425	C6H4(4-CN)OCH2COOH	2.93	3.04	−0.11
426	C6H4(2-NO2)OCH2COOH	2.90	2.82	0.07
427	C6H4(3-NO2)OCH2COOH	2.95	3.14	−0.19
428	C6H4(4-NO2)OCH2COOH	2.89	3.20	−0.30
429	C6H3(3-NO2, 4-Cl)OCH2COOH	2.96	2.95	0.01
430	CH3CH(OH)C(O)OCH(CH3)COOH	2.98	3.04	−0.07
431	ClCH2CH(OH)COOH	3.12	3.00	0.12
432	CH3CH(OH)CH(Cl)COOH	2.59	2.80	−0.21
433	CH3CH(Cl)CH(OH)COOH	3.08	3.10	−0.02
434	ClCH2C(CH3)(OH)COOH	3.20	3.55	−0.35
435	HOOCCH(Cl)CH(OH)COOH	2.32	2.00	0.32
436	CH3C(O)OC(CH2COOH)2COOH	2.49	2.23	0.26
437	C6H5CH(OH)CH(Cl)COOH	2.61	2.41	0.20
438	(57)	1.95	3.28	−1.33
439	(58)	3.29	4.14	−0.84
440	(59)	1.97	2.19	−0.22
441	(60)	3.99	4.44	−0.45
442	H2NC(O)CH2COOH	3.64	3.88	−0.24
443	H2NC(O)C2H4COOH	4.54	4.16	0.38
444	H2NC(O)C3H6COOH	4.60	4.38	0.22
445	H2NC(O)C4H8COOH	4.63	4.43	0.20
446	C6H11(cyclo)SCH2COOH	3.49	3.92	−0.43
447	HOOCCH2SCH2COOH	3.35	3.41	−0.06
448	−OOCCH2SCH2COOH	4.57	4.47	0.10
449	HOOCCH2SSCH2COOH	3.12	3.14	−0.01
450	−OOCCH2SSCH2COOH	4.27	4.00	0.27
451	HOOCCH2SCH2SCH2COOH	3.36	3.48	−0.12
452	−OOCCH2SCH2SCH2COOH	4.41	4.09	0.33
453	HOOCCH2SC2H4SCH2COOH	3.43	3.48	−0.05
454	−OOCCH2SC2H4SCH2COOH	4.42	4.06	0.36
455	HOOCCH2SC3H6SCH2COOH	3.48	3.75	−0.26
456	−OOCCH2SC3H6SCH2COOH	4.45	4.27	0.19
457	HOOCCH2SC4H8SCH2COOH	3.51	3.62	−0.11
458	−OOCCH2SC4H8SCH2COOH	4.49	4.24	0.26
459	HOOCCH2SC5H,0SCH2COOH	3.53	3.89	−0.36
460	−OOCCH2SC5H10SCH2COOH	4.48	4.20	0.29
461	HOOCCH(CH3)SCH2COOH	4.61	3.96	0.65
462	CH3SCH(CH3)COOH	3.76	3.98	−0.22
463	C2H5SCH(CH3)COOH	3.80	4.06	−0.27
464	C3H7SCH(CH3)COOH	3.82	4.12	−0.30
465	Iso-C3H7SCH(CH3)COOH	3.78	4.18	−0.40
466	−OOCCH(CH3)SCH(CH3)COOH rac	4.69	4.58	0.11
467	−OOCCH(CH3)SCH(CH3)COOH meso	4.64	4.40	0.24
468	HOOCCH(CH3)SSCH(CH3)COOH rac	3.15	3.94	−0.79
469	HOOCCH(CH3)SSCH(CH3)COOH meso	3.14	3.78	−0.64
470	HOOCCH(CH3)SCH2SCH(CH3)COOH	3.38	3.62	−0.25
471	HOOCC2H4SC2H4COOH	4.09	3.98	0.11
472	−OOCC2H4SC2H4COOH	5.08	4.56	0.51
473	−OOCCH(C2H5)SCH(C2H5)COOH rac	4.67	4.68	0.00
474	−OOCCH(C2H5)SCH(C2H5)COOH meso	4.66	4.67	−0.01
475	HOOCC3H6SC3H6COOH	4.42	4.44	−0.02
476	−OOCC3H6SC3H6COOH	5.33	4.63	0.70
477	−OOCCH(isoC3H7)SCH(isoC3H7)COOH rac	4.87	4.96	−0.09
478	−OOCCH(isoC3H7)SCH(isoC3H7)COOH meso	4.92	4.84	0.08
479	H3N+C2H4SC9H18COOH	4.00	4.81	−0.81
480	HOOCC10H20NHC2H4SSC2H4N+H2C10H20COOH	3.20	4.65	−1.45
481	CH3SO2CH(CH3)COOH	2.44	2.38	0.06
482	C2H5SO2CH(CH3)COOH	2.49	2.44	0.04
483	C3H7SO2CH(CH3)COOH	2.51	2.48	0.02
484	Iso-C3H7SO2CH(CH3)COOH	2.52	2.68	−0.16
485	C6H10(cyclo)SeCH2COOH	3.19	3.19	0.00
486	F3CC3H6CN+H3)COOH	2.16	2.26	−0.10
487	F3CCH(CH3)CH2CH(N+H3)COOH	2.05	2.06	−0.01
488	F3CC2H4CH(N+H3)COOH	2.04	1.98	0.06
489	F3CCH(CH3)CH(N+H3)COOH	1.54	1.90	−0.36
490	F3CCH2CH(N+H3)COOH	1.60	1.82	−0.22
491	F3CCH(OH)CH(N+H3)COOH	1.55	1.31	0.24
492	F3CCH(NH2)CH2COOH	2.76	2.91	−0.16
493	H3N+CH(CH2OH)COOH	2.21	2.38	−0.17
494	(61)	1.92	1.82	0.10
495	HOOCCH2CH(OH)CH(N+H3)COOH	2.32	1.90	0.43
496	−OOCCH(N+H3)CH(OH)CH2COOH	4.24	4.00	0.23
497	H2+N═C(NH2)NH—O—C2H4CH(N+H3)COOH	2.50	2.42	0.08
498	H3+NOC2H4CH(N+H3)COOH	2.40	2.20	0.20
499	HOOCCH(N+H3)CH2SSCH2CH(N+H3)COOH	1.00	1.24	−0.24
500	−OOCCH(N+H3)CH2SSCH2CH(N+H3)COOH	2.10	2.10	0.00
501	C2H5SCH2CH(N+H3)COOH	2.03	1.94	0.09
502	(CH3)3SiCH2COOH	5.22	5.07	0.15
503	(CH3)3SiC2H4COOH	4.91	5.14	−0.23
504	(CH3)3SiC3H6COOH	4.89	5.04	−0.15
505	(CH3)3SiC4H8COOH	4.96	5.19	−0.22
506	(CH3)3SiC5H10COOH	5.06	5.34	−0.28
507	(CH3)3SiOSi(CH3)2CH2COOH	5.22	5.12	0.10
508	C6H5Si(CH3)2CH2COOH	5.27	5.17	0.10
509	C6H5CH2COOH	4.31	4.31	0.00
510	C6H4(2-CH3)CH2COOH	4.42	4.62	−0.20
511	C6H4(4-CH3)CH2COOH	4.37	4.35	0.01
512	C6H4(4-C2H5)CH2COOH	4.37	4.39	−0.02
513	C6H4(4-iso-C3H7)CH2COOH	4.39	4.35	0.04
514	C6H4(4-t-C4H9)CH2COOH	4.42	4.48	−0.06
515	(C6H5)2CHCOOH	3.94	4.23	−0.29
516	(C6H5)3CCOOH	3.96	4.29	−0.33
517	Naphtyl-1-CH2COOH	4.24	4.30	−0.06
518	Naphtyl-2-CH2COOH	4.26	4.20	0.06
519	C6H5C2H4COOH	4.66	4.47	0.19
520	C6H4(2-CH3)C2H4COOH	4.66	4.52	0.14
521	C6H4(3-CH3)C2H4COOH	4.68	4.50	0.18
522	C6H4(4-CH3)C2H4COOH	4.68	4.50	0.19
523	C6H5C3H6COOH	4.76	4.55	0.21
524	C6H5CH═CHCOOH trans	4.44	4.30	0.14
525	C6H5CH═CHCOOH cis	3.88	4.29	−0.41
526	C6H5(2-CH3)CH═CHCOOH trans	4.50	4.41	0.09
527	C6H5(3-CH3)CH═CHCOOH trans	4.44	4.34	0.10
528	C6H5(4-CH3)CH═CHCOOH trans	4.56	4.33	0.24
529	C6H5CH(COOH)COOH	2.58	2.48	0.10
530	C6H5CH(COO−)COOH	5.03	5.15	−0.12
531	C6H5CH(CH2COOH)COOH	3.78	3.56	0.22
532	C6H5CH(COO−)CH2COOH	5.55	5.79	−0.23
533	C6H5CH2CH(CH2COOH)COOH	4.16	3.97	0.19
534	C6H5CH2CH(COO−)CH2COOH	5.71	6.00	−0.29
535	(C6H5)2C(CH2COOH)COOH	3.09	3.36	−0.27
536	HOOCCH(C6H5)CH(C6H5)COOH rac	3.58	3.87	−0.30
537	HOOCCH(C6H5)CH(C6H5)COOH meso	3.48	3.99	−0.51
538	HOOCCH2(C6H5CH2)C(C6H5)COOH	3.74	4.20	−0.47
539	C6H5C(COO−)(CH2C6H5)CH2COOH	6.58	6.95	−0.37
540	HOOCCH2(C6H5CH2)2CCOOH	4.01	4.39	−0.38
541	OOOC)C(CH2C6H5)2CH2COOH	6.74	6.83	−0.09
542	HOOCCH2(C6H5C2H4)C(C6H5)COOH	3.79	4.19	−0.40
543	C6H5C(COO−)(C2H4C6H5)CH2COOH	6.61	6.13	0.48
544	HOOCC2H4C(C6H5)2COOH	3.96	3.48	0.47
545	(C6H5)2C(COCr)C2H4COOH	6.46	5.97	0.49
546	HOOCC3H6C(C6H5)2COOH	4.22	4.29	−0.08
547	(C6H5)2C(COO−)C3H6COOH	5.47	4.98	0.49
548	HOOCCH2CH(C6H5)CH(C6H5)CH2COOH	4.22	4.46	−0.24
549	−OOCCH2CH(C6H5)CH(C6H5)CH2COOH	5.19	5.03	0.16
550	HOOCC4H8C(C6H5)2COOH	4.33	4.37	−0.04
551	−OOCC4H8C(C6H5)2COOH	5.46	4.91	0.54
552	HOOCC5H10C(C6H5)2COOH	4.30	4.30	0.00
553	−OOCC5H10C(C6H5)2COOH	5.39	4.93	0.46
554	HOOCC6H12C(C5H5)2COOH	4.33	4.37	−0.05
555	−OOCC6H12C(C5H5)2COOH	5.40	4.96	0.44
556	C6H5CH(Br)COOH	2.21	2.58	−0.37
557	C6H4(4-F)CH2COOH	4.25	4.22	0.03
558	C6H4(2-Cl)CH2COOH	4.07	3.84	0.22
559	C6H4(3-Cl)CH2COOH	4.14	4.03	0.11
560	C6H4(4-Cl)CH2COOH	4.19	4.02	0.17
561	C6H4(2-Br)CH2COOH	4.05	3.80	0.25
562	C6H4(4-Br)CH2COOH	4.19	3.99	0.20
563	C6H4(2-I)CH2COOH	4.04	4.00	0.04
564	C6H4(3-I)CH2COOH	4.16	4.12	0.04
565	C6H4(4-I)CH2COOH	4.18	4.12	0.06
566	C6H4(2-Cl)C2H4COOH	4.58	4.09	0.49
567	C6H4(3-Cl)C2H4COOH	4.59	4.30	0.29
568	C6H4(4-Cl)C2H4COOH	4.61	4.31	0.30
569	C6H5(2-Cl)—CH═CH—COOH trans	4.23	3.90	0.33
570	C6H5(3-Cl)—CH═CH—COOH trans	4.29	4.06	0.24
571	C6H5(4-Cl)—CH—CH—COOH trans	4.41	4.12	0.29
572	C6H5(2-Br)—CH═CH—COOH trans	4.41	3.87	0.54
573	C6H5CH2C(CH3)(CN)COOH	2.29	2.32	−0.03
574	C6H5CH(OH)COOH	3.41	3.78	−0.37
575	C6H5C(CH3)(OH)COOH	3.60	4.02	−0.42
576	C6H5CH(OH)CH2COOH	4.47	4.13	0.34
577	(C6H5)2C(OH)COOH	3.10	3.41	−0.31
578	C5H4(2-OH)—CH═CH—COOH trans	4.61	4.07	0.54
579	C6H4(3-OH)—CH═CH—COOH trans	4.40	4.19	0.20
580	C6H4(2-NO2)CH2COOH	4.00	3.68	0.32
581	C6H4(3-NO2)CH2COOH	3.97	3.93	0.04
582	C6H4(4-NO2)CH2COOH	3.85	4.11	−0.26
583	C6H3(2-NO2, 4-NO2)CH2COOH	3.50	3.20	0.30
584	C6H4(2-NO2)C2H4COOH	4.50	4.15	0.35
585	C6H4(4-NO2)C2H4COOH	4.47	4.42	0.05
586	C6H4(2-NO2)CH═CHCOOH trans	4.15	3.85	0.30
587	C6H4(3-NO2)CH═CHCOOH trans	4.12	4.08	0.04
588	C6H4(4-NO2)CH═CHCOOH trans	4.05	4.15	−0.11
589	C6H5CH2CH(N+H3)COOH	2.16	2.16	0.00
590	(62)	2.38	2.26	0.11
591	C6H4(4-OCH3)CH2COOH	4.36	4.24	0.12
592	C6H3(2-OCH3, 3-OCH3)CH2COOH	4.33	4.00	0.34
593	C6H4(2-OCH3)C2H4COOH	4.80	4.43	0.37
594	C6H4(3-OCH3)C2H4COOH	4.65	4.42	0.23
595	C6H4(4-OCH3)C2H4COOH	4.69	4.42	0.27
596	C6H4(2-OCH3)CH═CHCOOH trans	4.46	4.12	0.35
597	C6H4(3-OCH3)CH═CHCOOH trans	4.38	4.18	0.19
598	C6H4(4-OCH3)CH═CHCOOH trans	4.54	4.18	0.36
599	C6H5CH2SC2H4COOH	4.53	4.24	0.30
600	C6H5C2H4SCH2COOH	3.86	3.82	0.05
601	C6H4(3-F)CH(OH)COOH	4.24	3.82	0.42
602	C6H4(3-Cl)CH(OH)COOH	4.24	3.62	0.62
603	C6H4(3-Br)CH(OH)COOH	4.23	3.51	0.72
604	C6H4(3-I)CH(OH)COOH	4.26	3.61	0.65
605	C6H4(2-F)CH2CH(N+H3)COOH	2.13	1.96	0.17
606	C6H4(3-F)CH2CH(N+H3)COOH	2.10	2.21	−0.11
607	C6H4(4-F)CH2CH(N+H3)COOH	2.13	2.13	0.00
608	C6H4(2-Cl)CH2CH(N+H3)COOH	2.23	1.78	0.45
609	C6H4(3-Cl)CH2CH(N+H3)COOH	2.17	2.05	0.12
610	C6H4(4-Cl)CH2CH(N+H3)COOH	2.08	2.01	0.07
611	(63)	2.20	2.08	0.12
612	C6H3(3-OH, 4-OH)CH2CH(N+H3)COOH	2.32	1.96	0.36
613	C6H2(3-I, 4-I, 5-I)CH2CH(N+H3)COOH	2.12	1.81	0.31
614	1-Naphtyl-C(O)C2H4COOH	4.48	4.22	0.26
615	2-Naphtyl-C(O)C2H4COOH	4.96	4.21	0.75
616	C6H4(4-NHSO2OH)CH2CH(N+H3)COOH	1.99	1.82	0.17
617	H3CO(O)CC(C6H5)2CH2COOH	4.52	4.03	0.48
618	H3CO(O)CC(C6H5)2COOH	3.95	3.65	0.30
619	H3CO(O)CC(C6H5)2C2H4COOH	4.71	4.32	0.39
620	H3CO(O)CC2H4C(C6H5)2COOH	4.05	4.21	−0.16
621	H3CO(O)CC(C6H5)2C3H6COOH	4.89	4.47	0.42
622	H3CO(O)CC3H6C(C6H5)2COOH	4.31	4.31	0.00
623	H3CO(O)CC(C6H5)2C4H8COOH	5.04	4.56	0.48
624	H3CO(O)CC4H8C(C6H5)2COOH	4.45	4.43	0.03
625	H3CO(O)CC(C6H5)2C5H10COOH	5.15	4.50	0.65
626	H3CO(O)CC5H10C(C6H5)2COOH	4.55	4.48	0.07
627	C6H5CH(COOCH3)CH2COOH	4.41	4.12	0.28
628	C6H5CH(CH2COOCH3)COOH	4.10	3.85	0.25
629	H3COC(O)C(C6H5)(CH2C6H5)CH2COOH	4.51	4.16	0.34
630	H3COC(O)CH2C(C6H5)(CH2C6H5)COOH	4.11	4.18	−0.07
631	H3COC(O)C(CH2C6H5)2CH2COOH	4.71	4.34	0.37
632	H3COC(O)CH2C(CH2C6H5)2COOH	4.53	4.56	−0.03
633	H3N+CH(CH3)C(O)NHCH(CH3)COOH	3.30	3.08	0.22
	LL
634	H3N+CH(CH3)C(O)NHCH(CH3)COOH	3.12	3.10	0.02
	LD
635	H3N+CH(CH3)C(O)NHCH(CH3)C(O)NHCH(CH3)CO	3.39	3.40	−0.01
	OH LLL
636	H3N+CH(CH3)C(O)NHCH(CH3)C(O)NHCH(CH3)CO	3.37	3.14	0.23
	OH LLD
637	H3N+CH(CH3)C(O)NHCH(CH3)C(O)NHCH(CH3)CO	3.31	3.31	0.00
	OH LDL
638	H3N+CH(CH3)C(O)NHCH(CH3)C(O)NHCH(CH3)CO	3.37	3.43	−0.06
	OH DLL
639	H3N+CH(CH3)C(O)NHCH(CH3)C(O)NHCH(CH3)CO	3.39	3.28	0.11
	OH DDD
640	H3N+CH(CH3)C(O)[NHCH(CH3)C(O)]2NHCH(CH3)C	3.42	3.45	−0.03
	OOH LLLL
641	H3N+CH(CH3)C(O)[NHCH(CH3)C(O)]2NHCH(CH3)C	3.24	3.31	−0.07
	OOH LLDL
642	H3N+CH(CH3)C(O)[NHCH(CH3)C(O)]2NHCH(CH3)C	3.22	3.48	−0.26
	OOH LDLL
643	H3N+CH(CH3)C(O)[NHCH(CH3)C(O)]2NHCH(CH3)C	3.42	3.56	−0.14
	OOH DLLL
644	H3N+CH(CH3)C(O)NHCH(C4H8N+H3)C(O)NHCH	3.15	3.32	−0.17
	(CH3)COOH DDD
645	H3N+CH(CH3)C(O)NHCH(C4H8N+H3)C(O)NHCH	3.33	3.00	0.33
	(CH3)COOH LDL
646	H3N+CH(CH3)C(O)NHCH(C4H8N+H3)C(O)NHCH	3.29	2.99	0.30
	(CH3)COOH LLD
647	H3N+CH(CH3)CONHCH(C4H8N+H3)CONHCH(CH3)	3.58	3.39	0.19
	CONHCH(CH3)COOH LLLL
648	H3N+CH(CH3)CONHCH(C4H8N+H3)CONHCH(CH3)	3.32	3.37	−0.05
	CONHCH(CH3)COOH LDLL
649	H3N+CH(CH3)CONHCH(C4H8N+H3)CO[NHCH(CH3)	3.53	3.18	0.35
	CO]2NHCH(CH3)COOH LLLLL
650	H3N+CH(CH3)CONHCH(C4H8N+H3)CO[NHCH(CH3)	3.30	3.57	−0.27
	CO]2NHCH(CH3)COOH LDLLL
651	H3N+CH2C(O)NHCH(CH3)COOH	3.15	3.02	0.13
652	H3N+CH2C(O)NHCH(CH3)C(O)NHCH(CH3)COOH	3.38	3.00	0.38
	LL
653	H3N+CH2C(O)NHCH(CH3)C(O)NHCH(CH3)COOH	3.30	3.24	0.06
	LD
654	H3N+CH(C4H8N+H3)C(O)NHCH(CH3)C(O)NHCH	3.22	2.97	0.25
	(CH3)COOH LL
655	H3N+CH(C4H8N+H3)C(O)NHCH(CH3)COOH	3.00	2.97	0.03
	LD
656	H3N+CH(CH2OCH3)COOH	2.04	2.02	0.02
657	H3N+CH(CH(OH)CH3)COOH	2.11	2.24	−0.13
658	H3N+CH(CH(OCH3)CH3)COOH	1.92	1.89	0.03
659	C2H5CH(NH2)COOH	2.29	2.37	−0.09
660	H3N+CH(C2H5)C(O)HNCH(C2H5)COOH	3.07	3.04	0.03
661	H3N+CH2C(O)HNCH(C2H5)COOH	3.15	3.58	−0.42
662	HON+H2CH(C2H5)COOH	2.71	2.70	0.01
663	F3CCH(N+H3)CH2COOH	2.76	2.63	0.13
664	H3N+CH2C(O)C2H4COOH	4.05	3.93	0.12
665	H3CCH(N+H3)C2H4COOH	3.97	4.00	−0.03
666	C6H4(4-NH2)CH2COOH	3.60	4.25	−0.65
667	H3N+CH(CH2C6H5)C(O)NHCH(C3H6NHC(NH2)═	2.60	2.92	−0.32
	N+H2)COOH LL
668	H3N+CH(CH2C6H4(4-	2.63	2.68	−0.05
	OH))C(O)NHCH(C3H6NHC(NH2)═N+H2)COOH LL
669	H3N+CH2C(O)NHCH(CH2C(O)NH2)COOH	2.94	2.71	0.23
670	H2NC(O)CH2C(OH)(N+H3)COOH	2.28	2.20	0.08
671	H2NC(O)CH(OH)CH(N+H3)COOH	2.09	1.82	0.27
672	H3N+CH(iso-C4H9)C(O)NHCH(CH2C(O)NH2)COOH	3.03	3.37	−0.34
	LL
673	HOOCCH(CH2COOH)NHC(O)CH(N+H3)CH2COOH	2.70	2.99	−0.29
674	H3N+CH(CH2COO—)C(O)NHCH(CH2COOH)COOH	3.40	2.96	0.44
675	H3N+CH(CH2COO—)C(O)NHCH(COO—)CH2COOH	4.70	4.86	−0.16
676	H3N+CH2C(O)NHCH(CH2COOH)COOH	2.81	2.66	0.15
677	H3N+CH2C(O)NHCH(COO—)CH2COOH	4.45	4.26	0.19
678	H3N+CH(CH2C(O)NH2)COOH	1.98	1.67	0.31
679	HON+HCH(CH2COOH)COOH	1.91	1.69	0.22
680	HON+HCH(COO−)CH2COOH	3.51	3.81	−0.30
681	(CH3)3N+CH2COOH	1.83	2.52	−0.69
682	H2NC(O)NHOC3H6CH(N+H3)COOH	2.43	2.12	0.31
683	H2NC(═NH)N(CH3)CH2COOH	2.63	3.20	−0.57
684	H3N+CH(CH2SH)COOH	1.86	1.92	−0.06
685	H3N+CH(CH2SH)C(O)NHCH(CH2SH)COOH	2.65	2.41	0.24
686	HOOCCH(N+H3)CH2SSCH2CH(N+H3)CONHCH(CO	1.87	1.91	−0.04
	OH)CH2SSCH2CH(N+H3)COOH
687	HOOCCH(N+H3)CH2SSCH2CH(N+H3)CONHCH(CH2	2.94	2.26	0.68
	SSCH2C(N+H3)COO−)COOH
688	H3N+CH2CONHCH2CONHCH(COOH)CH2SSCH2CH	2.71	2.61	0.10
	(N+H3)COOH
689	H3N+CH2CONHCH2CONHCH(CH2SSCH2CH(N+H3)	2.71	2.64	0.07
	COO−)COOH
690	H3N+C2H4CH(N+H3)COOH	1.87	1.90	−0.03
691	H3N+CH2CH(N+H3)COOH	1.33	0.88	0.45
692	HOOCCH(N+H3)C4H8CH(N+H3)COOH	1.86	2.07	−0.21
693	−OOCCH(N+H3)C4H8CH(N+H3)COOH	2.68	2.55	0.13
694	H3N+CH(C2H4COOH)COOH	2.13	2.18	−0.05
695	H3N+CH(COOH)C2H4COOH	4.32	4.37	−0.05
696	H3N+CH(C2H4COOH)C(O)NHCH(C2H4COOH)COOH	3.14	3.31	−0.17
	DD
697	H3N+CH(C(O)NHCH(C2H4COOH)COO−)C2H4COOH	4.38	4.52	−0.14
	DD
698	HOOCCH2CH(OH)CH(N+H3)COOH	2.27	1.76	0.51
699	−OOCCH(N+H3)CH(OH)CH2COOH	4.29	4.03	0.26
700	H3N+CH(C4H8N+H3)C(O)NHCH(C2H4COOH)COOH	2.93	3.24	−0.31
701	H3N+CH(C4H8N+H3)C(O)NHCH(COOH)C2H4COOH	4.47	4.89	−0.42
702	C6H5OC(O)C2H4CH(N+H3)COOH	2.17	2.24	−0.07
703	C2H5OC(O)CH(N+H3)C2H4COOH	3.85	3.74	0.11
704	C2H5OC(O)C2H4CH(N+H3)COOH	2.15	2.28	−0.13
705	H3N+CH(C2H4CONH2)COOH	2.17	2.19	−0.02
706	H3N+CH2C(O)NHCH(C2H4CONH2)COOH	2.93	3.28	−0.35
707	H3N+CH(isoC4H9)C(O)NHCH(C2H4COOH)COOH	2.99	3.41	−0.42
	LL
708	HOOCCH2NHC(O)CH(CH2SH)NHC(O)C2H4NHCH	2.12	1.93	0.19
	(N+H3)COOH
709	H3CHCCOO−)	3.59	3.61	−0.02
	C2H4C(O)NHCH(CH2SH)C(O)NHCH2COOH
710	H3N+CH(COOH)C2H4CONHCH(CONHCH2COOH)C	2.02	2.53	−0.51
	H2SSCH2CH(CONHCH2COOH)NHCOC2H4CH(N+H3)
	COOH
711	H3N+CH(COO)C2H4CONHCH(CONHCH2COOH)	2.62	2.47	0.15
	CH2SSCH2CH(CONHCH2COOH)NHCOC2H4CH
	(N+H3)COOH
712	H3N+CH(COO)C2H4CONHCH(CONHCH2COOH)	3.32	3.27	0.05
	CH2SSCH2CH(NHCOC2H4CH(N+H3)COO−)
	CONHCH2COOH
713	H3N+CH(COO)C2H4CONHCH(CONHCH2COO)CH2	4.02	4.00	0.03
	SSCH2CH(NHCOC2H4CH(N+H3)COO−)
	CONHCH2COOH
714	CH3CONHCH2COOH	3.69	3.84	−0.16
715	H3N+CH(CH3)CONHCH2COOH.	3.17	3.39	−0.22
716	H3N+CH(CH3)CONHCH2CONHCH2COOH	3.23	2.88	0.34
717	H3N+CH(CH2CONH2)CONHCH2COOH L	2.95	2.88	0.06
718	H3N+CH(CH2COOH)CONHCH2COOH L	2.10	2.47	−0.37
719	H3N+CH(CONHCH2COO−)CH2COOH L	4.53	4.58	−0.05
720	(HOC2H4)2NCH2COOH	2.48	2.05	0.43
721	H3N+CH(CH2SH)C(O)NHCH2C(O)NHCH2COOH	3.05	2.84	0.21
722	H3N+CH(CH2SH)C(O)[NHCH2C(O)]3NHCH2COOH	3.14	2.59	0.55
723	(C2H5)2N+HCH2COOH	2.04	2.50	−0.46
724	(CH3)2N+HCH2COOH	2.08	2.29	−0.21
725	(CH3)2N+HCH2CONHCH2COOH	3.11	2.80	0.31
726	C2H5N+H2CH2COOH	2.30	2.20	0.10
727	H3N+CH(C2H4CONH2)C(O)NHCH2COOH	3.15	2.95	0.20
728	H3N+CH2CONHCH2COOH	3.14	3.03	0.11
729	H3N+CH2CO[NHCH(CH3)CO]2NHCH2COOH	3.30	3.42	−0.12
730	H3N+CH2CONHCH2CONHCH2COOH	3.23	3.41	−0.19
731	H3N+CH2CO[NHCH2CO]2NHCH2COOH	3.11	3.38	−0.27
732	H3N+CH2CONHCH(CH2OH)CONHCH2COOH	3.23	3.10	0.13
733	H3N+CH2CO[NHCH2CO]5NHCH2COOH	2.94	3.59	−0.65
734	(64)	2.43	2.66	−0.23
735	Iso-C3H7N+H2CH2COOH	2.36	2.45	−0.09
736	H3N+CH(iso-C4H9)CONHCH2COOH	3.25	3.67	−0.42
737	H3N+CH(iso-C4H9)CONHCH2CONHCH2COOH	3.28	3.54	−0.26
738	H3CN+H2CH(iso-C4H9)CONHCH2COOH	3.29	3.32	−0.03
739	H3N+CH2CO[NHCH2CO]4NHCH2COOH	3.17	3.48	−0.32
740	H3N+CH(CH2C6H5)CONHCH2COOH	3.13	2.65	0.48
741	(65)	3.19	3.05	0.14
742	H3CN+H2CH2CONHCH2COOH	3.14	3.00	0.14
743	H3N+CH(CH2OH)CONHCH2COOH	3.10	2.98	0.12
744	H3N+CH2CO[NHCH2CO]3NHCH2COOH	3.14	3.47	−0.33
745	H3N+H2CH(iso-C3H7)CONHCH2COOH L	3.23	3.34	−0.11
746	H2NC(═N+H2)NHCH2COOH	2.82	2.60	0.22
747	(66)	2.64	2.91	−0.27
748	(67)	2.64	2.96	−0.32
749	(68)	2.40	2.33	0.07
750	(69)	2.93	2.83	0.10
751	(70)	1.93	1.72	0.21
752	(71)	2.95	3.11	−0.16
753	(72)	2.72	2.08	0.64
754	(73)	2.25	2.04	0.21
755	(74)	,1.65	1.61	0.04
756	(75)	1.84	1.65	0.19
757	(76)	2.00	1.87	0.13
758	(77)	1.73	1.83	−0.11
759	HSC2H4CH(NH2)COOH	2.22	2.24	−0.02
760	HOOCCH(N+H3)C2H4SSC2H4CH(N+H3)COOH	1.59	2.09	−0.50
761	−OOCCH(N+H3)C2H4SSC2H4CH(N+H3)COOH	2.54	2.74	−0.21
762	HOOCCH2NHN+H2CH2COOH	2.42	1.96	0.46
763	−OOCCH2N+H2NHCH2COOH	3.16	2.58	0.57
764	(78)	2.96	2.86	0.10
765	(79)	4.25	4.26	−0.01
766	H2NCOCH(N+H3)CH2COOH	2.97	3.10	−0.13
767	H2NC(═N+H2)CH2N(CH3)COOH	2.84	3.04	−0.20
768	H2NCOCH(N+H3)C2H4COOH	3.81	3.52	0.29
769	H3N+CH(sec-C4H9)COOH	2.32	2.54	−0.22
770	H3N+CH(OH)COOH	2.72	2.75	−0.03
771	H3N+CH(iso-C4H9)C(O)NHCH(OH)COOH	3.22	3.03	0.19
772	H3N+CH(iso-C4H9)COOH L	2.33	2.54	−0.21
773	H3N+CH2C(O)NHCH(iso-C4H9)COOH L	3.18	3.42	−0.24
774	H3CN+H2CH2C(O)NHCH(iso-C4H9)COOH L	3.15	3.66	−0.51
775	H3N+CH(CH2OH)CONHCH(iso-C4H9)COOH	3.08	3.72	−0.64
	LL
776	H3N+CH(CH2CH(CH3)CF3)COOH	2.05	2.30	−0.26
777	H3N+CH(C4H8N+H3)COOH L	2.16	2.40	−0.24
778	HON+H2CH(C4H8N+H3)COOH	2.08	2.12	−0.04
779	H3N+CH(C4H8N+H3)CONHCH(C4H8N+H3)COOH	3.01	2.85	0.16
	LL
780	H3N+CH(C4H8N+H3)CONHCH(C4H8N+H3)COOH	2.85	2.80	0.05
	LD
781	H3N+CH(C4H8N+H3)CONHCH(C4H8N+H3)CONHCH	3.08	3.39	−0.31
	(C4H8N+H3)COOH LLL
782	H3N+CH(C4H8N+H3)CONHCH(C4H8N+H3)CONHCH	2.91	2.57	0.34
	(C4H8N+H3)COOH LDL
783	H3N+CH(C4H8N+H3)CONHCH(C4H8N+H3)CONHCH	2.94	3.03	−0.09
	(C4H8N+H3)COOH LDD
784	H3N+CH(C2H4SCH3)COOH	2.17	2.09	0.08
785	H3N+CH(C2H4SCH3)CONHCH(C2H4SCH3)COOH	3.20	3.08	0.12
	LL
786	H3N+C3H6CH(N+H3)COOH	1.71	2.08	−0.37
787	H3N+CH(CH2C6H3(3-OH, 4-OH))COOH	2.32	2.17	0.15
788	H3N+CH(CH2C6H3(2-F, 4-OCH3))COOH	2.12	2.21	−0.09
789	H3N+CH2C(O)NHCH(CH2C6H5)COOH	3.12	3.01	0.11
790	H3N+CH(C6H5)COOH	1.83	2.17	−0.34
791	H3N+CH(C6H4(3-C(O)CH3))COOH	1.14	1.93	−0.79
792	H3N+CH(C6H4(3-Cl))COOH	1.05	1.66	−0.61
793	H3N+CH(C6H4(4-Cl))COOH	1.46	1.62	−0.16
794	H3N+CH(C6H4(3-CN))COOH	0.28	1.33	−1.05
795	H3N+CH(C6H4(3-OCH3))COOH	1.68	2.08	−0.40
796	H3N+CH(C6H4(4-OCH3))COOH	2.08	1.79	0.29
797	H3N+CH(C6H4(3-CH3))COOH	1.89	2.02	−0.13
798	H3N+CH(C6H4(4-CH3))COOH	1.97	1.94	0.03
799	H3N+CH(C6H4(3-NO2))COOH	0.06	1.54	−1.48
800	(80)	1.95	1.97	−0.01
801	(81)	3.04	2.81	0.23
802	(82)	2.81	2.98	−0.17
803	(83)	1.82	2.20	−0.38
804	H3CN+H2CH2COOH	2.21	2.24	−0.03
805	H3N+CH2C(O)N(CH3)CH2COOH	2.98	3.34	−0.36
806	H3CN+H2CH2CON(CH3)CH2COOH	2.89	2.75	0.14
807	H3N+CH(CH2OH)COOH	2.19	1.99	0.20
808	H3N+CH2C(O)NH(CH2OH)COOH	2.98	2.99	−0.01
809	H3N+CH(CH(CH3)OH)COOH	2.09	2.25	−0.16
810	H3N+CH(CH(CH3)OCH3)COOH	2.02	2.37	−0.35
811	H3N+CH(CH(CF3)OCH3)COOH	1.55	1.51	0.04
812	H3N+CH(CH2C6H4(4-OH))COOH	2.20	2.27	−0.07
813	H3N+CH(CH2COOH)C(0)NHCH(CH2C6H4(4-	2.13	1.82	0.31
	OH))COOH
814	H3N+CH(C(O)NHCH(CH2C6H4(4-OH))	3.57	3.49	0.08
	COO−)CH2COOH
815	H3N+CH(CH2C6H2(4-OH, 3-Br, 5-Br))COOH	2.17	2.20	−0.03
816	H3N+CH(CH2C6H2(4-OH, 3-Cl, 5-Cl))COOH	2.12	2.25	−0.13
817	H3N+CH(CH2C6H2(4-OH, 3-I, 5-I))COOH	2.12	2.48	−0.36
818	H3N+CH2C(O)NHCH(CH2C6H4(4-OH))COOH	2.98	2.95	0.03
819	H3N+CH(iso-C4H9)C(0)NHCH(CH2C6H4(4-	2.87	3.23	−0.36
	OH))COOH DL
820	H3N+CH(CH2C6H4(4-OCH3))COOH	2.21	2.20	0.01
821	H3N+CH(CH2C6H4(4-OH))CONHCH(CH2C6H4(4-	3.52	3.30	0.22
	OH))COOH
822	H3N+CH(iso-C3H7)COOH	2.29	2.45	−0.16
823	H3N+CH2C(O)NHCH(iso-C3H7)COOH	3.15	3.18	−0.03
824	HON+H2CH(iso-C3H7)COOH	2.55	2.33	0.22
825	H3N+CH(C(CH3)2SH)COOH	2.00	2.15	−0.15
826	H3N+CH(CH(CH3)CF3)COOH	1.54	1.69	−0.15
The numbers in the table correspond to the structures presented in scheme 1.

[0106] 2 3 4 5 6 7 8 9

[0107] The estimated results demonstrate that the suggested approach allows for accurate quantitative interpretation dissociation constants of wide range of various carboxylic acids. The values of the estimated atomic operational contributions in equation above can be used for an accurate prediction of unknown pK values of molecules, constituted from the a variety of atom types presented in table 6 shown below.

TABLE 6
Operational atomic constants δiaest and δibest, estimated from pK
parameters of carboxylic acids and protonated amines respectively, the corresponding
values, predicted by correlations and parameters of atomic “inductive” electronegativities
and radii, used in these correlations.
			δia		δia	δib		δib
	χ	R(A0)	est	+/−	calc	est	+/−	calc
H	2.10	0.30	0.95	0.17	0.15	0.76	0.06	0.22
C4	2.10	0.77	0.48	0.24	0.99	0.08	0.04	1.48
C3	2.25	0.67	0.56	0.20	−0.23	−2.54	0.27	−1.05
C2	2.65	0.60	−5.07	1.25	−4.88	−8.66	0.45	−11.26
C ar	2.45	0.67	−0.45	0.11	−1.56	−2.46	0.11	−4.01
N3	2.56	0.70	−3.34	0.33	−2.45	−5.15	0.26	−6.03
N1	6.76	0.55	−18.24	2.55	−19.95	−42.00	1.34	−44.56
O2	3.05	0.66	−5.61	0.25	−5.28	−9.54	0.24	−12.22
F	3.93	0.64	−2.88	0.28		−8.32	0.46
Cl	3.09	0.99	−12.59	0.55	−12.44	−23.77	0.31	−28.75
Br	2.96	1.14	−14.60	0.83	−14.05	−36.59	0.64	−32.70
I	2.80	1.33	−8.90	1.88		−16.52	4.67
S2	2.69	1.04	−6.19	0.50	−7.45	−14.85	4.30	−17.82
Si	2.06	1.11	2.86	1.49	2.77	1.36	0.84	4.65
N+	4.33	0.70	−20.33	0.42	−15.04	−41.29	0.72	−33.91
O−	1.85	0.70	28.61	0.60		9.44	0.46	5.19
N2						2.05	3.47
N2+			−16.71	2.02	−13.28	−30.67	16.33
O1	4.60	0.62	−6.25	0.32	−13.30	−9.82	0.71
S6			−3.64	1.36
Se	2.54	1.17	−16.30	3.69
Nitro			−9.02	2.04
χ is electronegativity of the substituent part.

Example 3

Quantitative Assessment of pKa Values of Amines

[0108] It is a matter of common knowledge that the basicity of amines can be interpreted in terms of polar substituent constants. Numerous authors have proposed different linear free energy (LFER) equations describing limited series of basicity data for of primary-, secondary- and tertiary amines (Perrin, D. D.; Dempsey, B.; Seijeant, E. P. pKa Prediction for Organic Acids and Bases. Chapman & Hall, London: New York, 1981).

[0109] We have not separated experimental data into several reaction series and have considered the pK values of 802 different amines in which ionizing nitrogen was not engaged into conjugation interactions. The structures of organic amines have been optimized within MM+ routine of Hyperchem software package allowing simple estimation of the standard geometries in the gas phase.

[0110] We have assumed ionizable nitrogen as the reaction center, and composed [802×19] R-matrix for 802 compounds containing 19 types of substituent atoms. The following atomic types: H, C sp3, C sp2, C sp, Caromatic, N sp3, N sp2, N sp (CN group), O sp2, O sp3, F, Cl, Br, I, S, Si, N+, O−, N+sp2 have been specified. Ionized carboxylic groups have been considered as having full negative charge on one of oxygens, while the other is in O sp2 configuration. The columns of [802×19] R-matrix have been taken as the sets of independent variables. Values of pK-s, have been extrapolated to 25C and zero ionic strength (Perrin, D. D.; Dempsey, B.; Serjeant, E. P. pKa Prediction for Organic Acids and Bases. Chapman & Hall, London: New York, 1981 Perrin, D. D. Dissociation Constants of Organic Bases in Aqueous Solution; Butter Worth: London, 1965). When experimental details were insufficient, the corresponding pK values have been accepted as given (what in some cases might lead to uncertainties up to 0.1 pK units). Then corrected pKa parameters have been considered as dependent parameters of polynomial equation: 14${\mathrm{pK}}_{R_{3}N}=\sum _i^{N-1}\frac{{\delta }_i^b}{r_i^2}+\mathrm{const}$

[0111] where N is the number of atoms in amine, δib is introduced atomic operational parameter reflecting the ability of atoms of one type to contribute to amine's pKa

[0112] A multilinear regression was established based on the equation above, with high accuracy (Const=9.12 +/−0.19; N=802; R (mult)=0.9659; S=0.1819) that allows the usage of the estimated operational atomic parameters for amines basicity predictions: 15${\mathrm{pK}}_{R_{3}N}=9.12+\sum _i^{N-1}\frac{{\delta }_i^b}{r_i^2}$

[0113] The structures of the various amines are presented in Scheme 2. 10111213141516171819

[0114] The estimated pKa-s of the amines are presented in Table 7 along with the corresponding experimental data. Interrelation between estimated and experimental pK values is presented graphically in FIG. 3. Operational atomic parameters δib for 19 atomic types used, taken as the multiple coefficients of the equation above, are collected in Table 6 (example 2). The large uncertainties in the operational parameters δib estimated for O sp2, F and I are due to the lack of the data (column elements of the R-matrix) for these atoms, which lead to significant statistical deviations.

[0115] This data demonstrate that this approach allows for accurate quantitative interpretation of basicity data for a wide range of primary-, secondary- and ternary amines. The values of the estimated atomic operational contributions in the equation above can hence be used for prediction of unknown pK values for amines, constituted from the atom types presented in Table 6 in Example 2.

TABLE 7
Experimental (25C, I = 0) and Estimated pK parameters of organic amines
		pK	pK		σ*
Nr	Molecule	exper	pred	Δ	calc
1	CH3NH2		10.66	10.41	0.24	−0.14
2	H2NC(O)CH2NH2		7.95	8.14	−0.19	0.42
3	N≡CCH2NH2		5.34	4.99	0.35	1.18
4	(C2H5O)2Si(CH3)CH2NH2		9.20	9.31	−0.11	0.13
5	C2H5OSi(CH3)2CH2NH2		10.18	10.29	−0.11	−0.11
6	CH3ONH2		4.60	5.06	−0.46	1.17
7	(C2H5O)3SiCH2NH2		8.43	8.32	0.11	0.37
8	(H3C)3SiCH2NH2		10.96	10.87	0.09	−0.25
9	C2H5NH2		10.70	10.57	0.13	−0.17
10	C6H5C(O)NHC2H4NH2		9.13	9.41	−0.28	0.11
11	BrC2H4NH2		8.47	8.35	0.12	0.37
12	CH3CH(CONH2)NH2		8.02	8.23	−0.21	0.40
13	N≡CC2H4NH2		7.77	8.23	−0.46	0.40
14	HOC2H4NH2		9.50	9.76	−0.26	0.02
15	HSC2H4NH2		8.35	8.40	−0.05	0.35
16	H3COC2H4NH2		9.42	9.34	0.08	0.13
17	H3CSC2H4NH2		9.36	9.34	0.02	0.13
18	Cl3CC2H4NH2		5.40	3.80	1.60	1.47
19	F3CC2H4NH2		5.70	7.57	−1.87	0.56
20	(CH3)3SiC2H4NH2		10.97	10.78	0.19	−0.22
21	CH3C(O)OC2H4NH2		9.10	9.04	0.06	0.20
22	HOC2H4SC2H4NH2		9.28	8.85	0.43	0.25
23	C3H7NH2		10.69	10.57	0.12	−0.17
24	iso-C3H7NH2		10.60	10.62	−0.02	−0.19
25	BrC3H6NH2		8.82	9.26	−0.44	0.15
26	(CH3)2C(CN)NH2		5.23	5.34	−0.11	1.10
27	(OHCH2)3CNH2		8.08	7.98	0.10	0.46
28	(OHCH2)2C(CH3)NH2		8.80	9.26	−0.46	0.15
29	t-C4H9CH2NH2		10.24	10.83	−0.59	−0.24
30	HOC3H6NH2		9.96	10.16	−0.20	−0.07
31	CH3CH(CH2OH)NH2		9.43	9.37	0.06	0.12
32	(CH3)2C(OH)CH2NH2		9.25	9.07	0.18	0.19
33	(CH3)2C(CH2OH)CH2NH2		9.71	9.49	0.22	0.09
34	iso-C4H9NH2		10.72	10.75	−0.03	−0.22
35	t-C4H9NH2		10.68	10.85	−0.17	−0.24
36	F3CC2H4NH2		8.58	9.19	−0.61	0.16
37	(CH3)3SiC3H6NH2		10.73	10.77	−0.04	−0.22
38	H2C═CH—CH2NH2		9.49	9.72	−0.23	0.03
39	HC≡C—CH2NH2		8.15	7.99	0.16	0.45
40	C4H9NH2		10.61	10.62	−0.01	−0.19
41	sec-C4H9NH2		10.56	10.69	−0.13	−0.20
42	HOC4H8NH2		10.20	10.37	−0.17	−0.12
43	C2H5CH(CH2OH)NH2		9.55	9.49	0.06	0.09
44	C2H5C(CH2OH)2NH2		8.80	8.89	−0.09	0.23
45	C2H5CH(CH3)CH2NH2		10.64	10.76	−0.12	−0.22
46	(CH3)2CHC2H4NH2		10.70	10.69	0.01	−0.20
47	(CH3)2C(C2H5)NH2		10.72	10.81	−0.09	−0.23
48	Cl3CC3H6NH2		9.78	8.39	1.39	0.36
49	Cl2C═CHC2H4NH2		9.97	8.84	1.13	0.25
50	C5H11NH2		10.63	10.65	−0.02	−0.19
51	(C2H5)2CHNH2		10.42	10.78	−0.36	−0.22
52	BrC5H10NH2		9.50	10.05	−0.56	−0.05
53	(iso-C3H7)2CHNH2		10.23	10.98	−0.75	−0.27
54	(C2H5)3CNH2		10.59	11.00	−0.41	−0.28
55	HOC5H10NH2		10.43	10.48	−0.05	−0.15
56	(C2H5)2C(CH3)NH2		10.63	10.90	−0.27	−0.25
57	Cl3CC4H8NH2		9.97	9.18	0.79	0.16
58	t-C4H9CH2C(CH3)2NH2		10.73	11.00	−0.27	−0.28
59	C6H13NH2		10.64	10.68	−0.04	−0.20
60	BrC6H12NH2		10.48	10.24	0.24	−0.09
61	HOC6H12NH2		10.48	10.55	−0.07	−0.17
62	C7H13NH2		10.66	10.68	−0.02	−0.20
63	C5H11CH(CH3)NH2		10.67	10.80	−0.13	−0.23
64	C5H11C(CH3)2NH2		10.56	10.92	−0.36	−0.26
65	(CH3)2CHC3H6CH(CH3)NH2		10.28	10.83	−0.55	−0.24
66	C8H17NH2		10.65	10.71	−0.06	−0.21
67	C6H13CH(CH3)NH2		10.49	10.82	−0.33	−0.23
68	C5H11CH(OH)C(CH3)2NH2		9.85	9.72	0.13	0.03
69	C9H19NH2		10.64	10.72	−0.08	−0.21
70	C10H21NH2		10.62	10.73	−0.11	−0.21
71	C11H23NH2		10.63	10.74	−0.11	−0.21
72	C12H25NH2		10.63	10.74	−0.11	−0.22
73	C13H27NH2		10.63	10.79	−0.16	−0.23
74	C14H29NH2		10.62	10.80	−0.18	−0.23
75	C15H31NH2		10.61	10.80	−0.19	−0.23
76	C16H33NH2		10.61	10.76	−0.15	−0.22
77	C17H35NH2		10.60	10.81	−0.21	−0.23
78	C18H37NH2		10.60	10.82	−0.22	−0.23
79	C22H44NH2		10.60	10.83	−0.23	−0.24
80	C5H8(cyclo), 2-OH, 1-NH2		9.20	9.35	−0.15	0.12
81	C6H11(cyclo)NH2		10.68	10.76	−0.08	−0.22
82	C6H10(cyclo) 2-Cl, 1-NH2		9.49	9.34	0.15	0.13
83	C6H10(cyclo) 2-OH, 1-NH2		9.53	9.51	0.02	0.08
84	C6H9(cyclo) 5-CH3, 2-OH, 1-NH2		9.44	9.56	−0.12	0.07
85	C6H9(cyclo) 6-CH3, 2-OH, 1-NH2		9.39	9.62	−0.23	0.06
86	C6H9(cyclo) 5-CH3, 2-CH(CH3)2, 1-NH2	ecvat	10.35	11.06	−0.71	−0.29
87	C6H9(cyclo) 5-CH3, 2-CH(CH3)2, 1-NH2	axial	10.48	11.08	−0.60	−0.30
88	C6H11(cyclo)CH2NH2		10.49	10.83	−0.34	−0.24
89	C6H10(cyclo) 1-CH3, 1-NH2		10.36	10.93	−0.57	−0.26
90	C6H10(cyclo) 2-CH3, 1-NH2	ecvat	10.49	10.87	−0.38	−0.25
91	C6H10(cyclo) 2-CH3, 1-NH2	axial	10.51	10.89	−0.38	−0.25
92	C6H10(cyclo) 3-CH3, 1-NH2	ecvat	10.56	10.78	−0.22	−0.23
93	C6H10(cyclo) 3-CH3, 1-NH2	axial	10.61	10.80	−0.19	−0.23
94	C6H11(cyclo)CH2CH(CH3)NH2		10.14	10.87	−0.73	−0.25
95	20		10.42	10.00	0.42	−0.03
96	21		10.37	10.06	0.31	−0.05
97	C7H12(cyclo) 2-OH, 1-NH2		9.25	9.27	−0.02	0.14
98	C6H5C2H4CH(CH3)NH2		9.79	10.36	−0.57	−0.12
99	C6H4(4-OH)C2H4CH(CH3)NH2		9.14	9.90	−0.76	−0.01
100	C6H5C4H8NH2		10.36	10.41	−0.05	−0.13
101	C6H5CH(CH3)NH2		9.08	9.34	−0.26	0.13
102	C6H5C2H4NH2		9.84	9.96	−0.12	−0.03
103	C6H3(3-OH, 4-OH)C2H4NH2		8.74	9.07	−0.33	0.19
104	C6H4(4-OH)C2H4NH2		9.30	9.37	−0.07	0.12
105	C6H3(3-OH, 4-OH)CH(OH)CH(C2H5)NH2		8.42	8.82	−0.40	0.25
106	C6H5CH(OH)CH2NH2		8.90	8.44	0.46	0.34
107	C6H3(3-OH, 4-OH)CH(OH)CH2NH2		8.58	8.45	0.13	0.34
108	C6H4(3-OH)CH(OH)CH2NH2		8.67	8.06	0.61	0.44
109	C6H4(4-OH)CH(OH)CH2NH2		8.81	8.23	0.58	0.40
110	C6H5CH(OH)CH(CH3)NH2		9.31	8.81	0.50	0.26
111	C6H3(3-OH, 4-OH)CH(OH)CH(CH3)NH2		8.45	8.43	0.02	0.35
112	C6H4(4-OH)CH(OH)CH(CH3)NH2		8.70	8.65	0.05	0.29
113	C6H5CH(CH3)CH2NH2		10.27	10.10	0.17	−0.06
114	C6H5Si(CH3)2CH2NH2		10.36	10.39	−0.03	−0.13
115	C6H5CH(CH3)C2H4NH2		10.03	10.25	−0.22	−0.09
116	C6H5C3H6CH(CH3)NH2		9.99	10.51	−0.52	−0.16
117	C6H5C5H10NH2		10.44	10.53	−0.09	−0.16
118	C6H4(4-OH)C3H6CH(CH3)NH2		9.40	10.02	−0.62	−0.04
119	C6H5CH2CH(CH3)NH2		10.03	10.08	−0.05	−0.05
120	C6H5C3H6NH2		10.16	10.22	−0.06	−0.09
121	C6H3(3-OCH3, 4-OCH3)CH2CH(CH3)NH2		9.60	9.76	−0.16	0.02
122	C6H4(4-OH)CH2CH(CH3)NH2		9.31	9.93	−0.62	−0.02
123	C6H4(4-OCH3)CH2CH(CH3)NH2		9.53	9.95	−0.42	−0.02
124	C6H5CH2NH2		9.33	9.21	0.12	0.16
125	C6H3(2-OCH3, 3-OCH3)CH2NH2		9.41	8.51	0.90	0.33
126	C6H3(3-OCH3, 4-OCH3)CH2NH2		9.39	8.75	0.64	0.27
127	C6H4(2-OCH3)CH2NH2		9.70	8.73	0.97	0.27
128	C6H4(3-OCH3)CH2NH2		9.15	8.97	0.18	0.22
129	C6H4(4-OCH3)CH2NH2		9.47	9.01	0.46	0.21
130	C6H4(2-CH3)CH2NH2		9.19	9.33	−0.14	0.13
131	C6H4(3-CH3)CH2NH2		9.33	9.25	0.08	0.15
132	C6H4(4-CH3)CH2NH2		9.36	9.24	0.12	0.15
133	F5C6CH2NH2		7.67	6.59	1.08	0.79
134	−OC(O)CH(CH3)NH2		9.87	10.22	−0.35	−0.09
135	−OC(O)CH(CH3)NHC(O)CH(CH3)NH2		8.14	8.39	−0.25	0.36
	LL
136	−OC(O)CH(CH3)NHC(O)CH(CH3)NH2		8.30	8.14	0.16	0.42
	LD
137	−OC(O)CH(CH3)NHC(O)CH(CH3)NHC(O)CH(CH3)NH2		8.03	7.91	0.12	0.47
	LLL
138	−OC(O)CH(CH3)NHC(O)CH(CH3)NHC(O)CH(CH3)NH2		8.05	7.91	0.14	0.47
	LLD
139	−OC(O)CH(CH3)NHC(O)CH(CH3)NHC(O)CH(CH3)NH2		8.13	7.95	0.18	0.46
	LDL
140	−OC(O)CH(CH3)NHC(O)CH(CH3)NHC(O)CH(CH3)NH2		8.06	7.95	0.11	0.47
	DLL
141	−OC(O)CH(CH3)NHC(O)CH(CH3)NHC(O)CH(CH3)NH2		8.06	7.96	0.10	0.46
	DDD
142	−OC(O)CH(CH3)NH[C(O)CH(CH3)NH]2C(O)CH(CH3)NH2		7.94	7.71	0.23	0.52
	LLLL
143	−OC(O)CH(CH3)NH[C(O)CH(CH3)NH]2C(O)CH(CH3)NH2		7.93	7.77	0.16	0.51
	LLDL
144	−OC(O)CH(CH3)NH[C(O)CH(CH3)NH]2C(O)CH(CH3)NH2		7.99	7.77	0.22	0.51
	LDLL
145	−OC(O)CH(CH3)NH[C(O)CH(CH3)NH]2C(O)CH(CH3)NH2		7.99	7.78	0.21	0.51
	DLLL
146	−OC(O)CH(CH3)NHC(O)CH(C4H8N+H3)NHC(O)CH(CH3)NH2		7.65	7.63	0.02	0.54
	LLL
147	−OC(O)CH(CH3)NHC(O)CH(C4H8N+H3)NHC(O)CH(CH3)NH2		7.97	7.64	0.33	0.54
	LDL
148	−OC(O)CH(CH3)NHC(O)CH(C4H8N+H3)NHC(O)CH(CH3)NH2		7.84	7.64	0.20	0.54
	LLD
149	−OC(O)CH(CH3)NHC(O)CH(NHC(O)CH(CH3)NH2)C4H8NH2		10.30	9.97	0.33	−0.03
	LLL
150	−OC(O)CH(CH3)NHC(O)CH(NHC(O)CH(CH3)NH2)C4H8NH2		10.36	9.95	0.41	−0.02
	LDL
151	−OC(O)CH(CH3)NHC(O)CH(NHC(O)CH(CH3)NH2)C4H8NH2		10.49	9.99	0.50	−0.03
	LLD
152	−OC(O)CH(CH3)NHC(O)CH(C4H8N+H3)NHC(O)CH(CH3)NHC(O)CH(CH3)NH2		8.01	7.48	0.53	0.58
	LLLL
153	−OC(O)CH(CH3)NHC(O)CH(NHC(O)CH(CH3)NHC(O)CH(CH3)NH2)C4H8NH2		10.58	9.93	0.65	−0.02
	LLLL
154	−OCOCH(CH3)NHC(O)CH(C4H8N+H3)NHC(O)CH(CH3)NHC(O)CH(CH3)NH2		8.01	7.44	0.57	0.59
	LDLL
155	−OCOCH(CH3)NHC(O)CH(C4H8N+H3)NH[C(O)CH(CH3)NH]2C(O)CH(CH3)NH2		7.75	7.57	0.18	0.56
	LLLLL
156	−OCOCH(CH3)NHC(O)CH(C4H8N+H3)NH[C(O)CH(CH3)NH]2C(O)CH(CH3)NH2		7.85	7.32	0.53	0.62
	LDLLL
157	−OC(O)CH(CH3)NHC(O)CH(NH[C(O)CH(CH3)NH]2C(O)CH(CH3)NH2)C4H8NH2		10.35	9.92	0.43	−0.02
	LLLLL
158	−OC(O)CH(CH3)NHC(O)CH(NH[C(O)CH(CH3)NH]2C(O)CH(CH3)NH2)C4H8NH2		10.29	9.83	0.46	0.01
	LDLLL
159	−OOCCH(CH3)NHC(O)CH2NH2		8.23	8.41	−0.18	0.35
160	−OOCCH(CH3)NHC(O)CH(CH3)NHC(O)CH2NH2		8.10	7.91	0.19	0.47
	LL
161	−OOCCH(CH3)NHC(O)CH(CH3)NHC(O)CH2NH2		8.17	8.05	0.12	0.44
	LD
162	−OC(O)CH(CH3)NHC(O)CH(C4H8N+H3)NH2		7.62	7.93	−0.31	0.47
	LL
163	−OC(O)CH(CH3)NHC(O)CH(NH2)C4H8NH2		10.70	10.24	0.46	−0.09
	LL
164	−OC(O)CH(CH3)NHC(O)CH(C4H8N+H3)NH2		7.74	7.86	−0.12	0.49
	LD
165	−OC(O)CH(CH3)NHC(O)CH(NH2)C4H8NH2		10.63	10.23	0.40	−0.09
	LD
166	−OC(O)CH(CH2OCH3)NH2		9.18	9.06	0.12	0.19
167	H5C2OC(O)CH(CH3)NH2		7.74	7.99	−0.25	0.45
168	−OC(O)CH(C2H4OH)NH2		9.10	9.08	0.02	0.19
169	−OC(O)CH(C2H4OCH3)NH2		8.90	9.12	−0.22	0.18
170	−OC(O)CH(C2H5)NH2		9.60	9.76	−0.16	0.02
171	−OC(O)CH(CH2CF3)NH2		8.17	8.06	0.12	0.44
172	H5C2OC(O)CH(C2H5)NH2		7.60	8.11	−0.51	0.42
173	−OOCCH2CH(CF3)NH2		5.83	5.83	0.00	0.98
174	−OOCC3H6NH2		10.56	10.49	0.06	−0.15
175	H5C2OOCC3H6NH2		9.71	9.79	−0.08	0.02
176	−OOCC5H10NH2		10.80	10.56	0.25	−0.17
177	H5C2OOCC5H10NH2		10.30	10.34	−0.03	−0.12
178	−OOCC(CH3)2NH2		10.21	10.44	−0.23	−0.14
179	−OOCC2H4C(O)CH2NH2		8.82	8.64	0.18	0.30
180	−OOCC2H4CH(CH3)NH2		10.46	10.61	−0.15	−0.18
181	−OOCC4H8NH2		10.75	10.59	0.16	−0.18
182	H5C2OOCC4H8NH2		10.15	10.19	−0.04	−0.08
183	−OOCC2H4NH2		10.24	10.49	−0.26	−0.16
184	H5C2OOCC2H4NH2		9.06	9.59	−0.53	0.07
185	−OOCCH(C3H6NHC(═N+H2)NH2)NH2		8.99	9.08	−0.09	0.19
186	−OOCCH(C3H6NHC(═N+H2)NH2)NHC(O)CH(CH2C6H5)NH2		7.54	7.53	0.01	0.57
187	−OOCCH(C3H6NHC(═N+H2)NH2)NHC(O)CH(CH2C6H4(4-OH))NH2		7.39	7.39	0.00	0.60
	DD
188	−OOCCH(CH2C(O)NH2)NH2		8.84	9.36	−0.52	0.12
189	−OOCCH(CH2C(O)NH2)NHC(O)CH(CH2SH)NH2		6.95	7.13	−0.18	0.66
	LL
190	−OOCCH(CH2C(O)NH2)NHC(O)CH2NH2		8.27	8.14	0.13	0.42
191	−OOCC(OH)(CH2C(O)NH2)NH2		7.20	7.55	−0.35	0.56
192	−OOCCH(CH(OH)C(O)NH2)NH2		8.29	8.46	−0.17	0.34
193	−OOCCH(CH2C(O)NH2)NHC(O)CH(iso-C4H9)NH2		8.11	8.24	−0.13	0.39
194	−OOCCH(CH2COO−)NH2		10.00	10.13	−0.13	−0.07
195	−OOCCH(CH2COO−)NHC(O)CH(CH2COO−)NH2		8.26	7.92	0.34	0.47
196	−OOCCH(CH2COO−)NHC(O)CH2NH2		8.60	8.27	0.33	0.39
197	H5C2OOCCH(CH2COOC2H5)NH2		6.40	6.77	−0.37	0.75
198	H2NOCCH(CH2CONH2)NH2		7.00	6.92	0.08	0.72
199	−OOCCH(CH2SH)NH2		8.33	8.70	−0.37	0.28
200	−OOCCH(CH2SH)NHC(O)CH(CH2SH)NH2		7.27	7.12	0.15	0.67
201	−OOCCH(CH2SC2H5)NH2		8.69	9.12	−0.43	0.18
202	−OOCCH(CH2SCH3)NH2		8.75	9.15	−0.40	0.17
203	H5C2OOCCH(CH2SH)NH2		6.69	6.75	−0.06	0.76
204	H3COOCCH(CH2SH)NH2		6.56	6.92	−0.36	0.71
205	−OOCCH(NH2)CH2SSCH2CH(COO−)NH2		8.95	9.19	−0.24	0.16
206	−OOCCH(N+H3)CH2SSCH2CH(COO−)NH2		8.26	7.75	0.51	0.51
207	−OOCCH(N+H3)CH2SSCH2CH(COO−)		7.66	7.81	−0.15	0.50
	NHC(O)CH(N+H3)CH2SSCH2CH(COO−)NH2
208	−OOCCH(NH2)CH2SSCH2CH(COO−)		8.18	7.68	0.50	0.53
	NHC(O)CH2NHC(O)CH2NH2
209	H3N+CH2C(O)NHCH2C(O)NHCH(COO−)		8.18	7.76	0.42	0.51
	CH2SSCH2C(O)CH(COO−)NH2
210	H2NC(O)CH(NH2)CH2SSCH2CH(CONH2)NH2		6.80	6.87	−0.07	0.73
211	H3CCH(NH2)CH2CH(COO−)NH2		10.35	9.75	0.60	0.03
212	−OOCCH(N+H3)CH2CH(CH3)NH2		8.16	8.14	0.02	0.42
213	H2NCH2CH(COO−)NH2		9.60	9.26	0.34	0.14
214	−OOCCH(N+H3)CH2NH2		6.80	7.29	−0.49	0.63
215	−OOCCH(C2H4COO−)NH2		9.94	10.17	−0.23	−0.08
216	−OOCCH(C2H4COO−)NHC(O)CH(C2H4COO−)NH2		7.62	7.99	−0.37	0.45
	DD
217	−OOCCH(CH(OH)CH2COO−)NH2		9.66	9.49	0.17	0.09
218	−OOCCH(C2H4COO−)NHC(O)CH(C4H8N+H3)NH2		7.75	7.72	0.03	0.52
219	−OOCCH(C2H4COO−)NHC(O)CH(NH2)C4H8NH2		10.50	10.21	0.29	−0.09
220	H5C2OOCCH(C2H4COOC2H5)NH2		7.04	7.30	−0.26	0.62
221	−OOCCH(C2H4COOCH2C6H5)NH2		9.00	9.26	−0.26	0.14
222	H5C2OOCCH(C2H4COO−)NH2		7.84	7.86	−0.02	0.49
223	−OOCCH(C2H4COOC2H5)NH2		9.19	9.53	−0.34	0.08
224	−OOCCH(C2H4CONH2)NH2		9.13	9.16	−0.03	0.17
225	−OOCCH(C2H4CONH2)NHC(O)CH2NH2		8.16	8.12	0.04	0.42
226	−OOCCH(C2H4CONH2)NHC(O)CH(iso-C4H9)NH2		7.94	8.34	−0.40	0.37
	LL
227	−OOCCH2NHC(O)CH(CH2SH)NHC(O)C2H4CH(COO−)NH2		8.66	9.01	−0.35	0.21
228	H2NCH(COO−)C2H4CONHCH(CONHCH2COO−)		9.52	9.15	0.37	0.17
	CH2SSCH2CH(CONHCH2COO−)NHCOC2H4CH(COO−)NH2
229	H3N+CH(COO−)C2H4CONHCH(CONHCH2COO−)		8.62	8.85	−0.24	0.24
	CH2SSCH2CH(CONHCH2COO−)NHCOC2H4CH(COO−)NH2
230	−OOCCH2NHC(O)CH(CH2SC2H5)NHC(O)C2H4CH(COO−)NH2		9.20	9.43	−0.23	0.10
231	−OOCCH2NH2		9.78	10.13	−0.35	−0.07
232	−OOCCH2NHC(O)CH(CH3)NH2		8.18	8.56	−0.38	0.32
233	−OOCCH2NHC(O)CH2NHC(O)CH(CH3)NH2		8.03	7.99	0.04	0.45
234	−OOCCH2NHC(O)CH(CH2C(O)NH2)NH2		7.25	7.61	−0.36	0.55
235	H2NC(O)CH(N+H3)CH2SSCH2CH(CONH2)NH2		5.85	5.94	−0.10	0.95
236	−OOCCH2NHC(O)CH2NHC(O)CH(N+H3)CH2SSCH2CH(COO−)NH2		6.95	7.10	−0.15	0.67
237	−OOCCH2NHC(O)CH(C2H4COO−)NH2		7.52	7.89	−0.37	0.48
238	−OOCCH2NHC(O)CH2NH2		8.25	8.16	0.09	0.41
239	−OOCCH2NH[C(O)CH(CH3)NH]2C(O)CH2NH2		7.93	7.78	0.15	0.51
240	−OOCCH2NHC(O)CH2NHC(O)CH2NH2		8.09	7.63	0.46	0.54
241	−OOCCH2NH[C(O)CH2NH]2C(O)CH2NH2		7.94	7.65	0.29	0.54
242	−OOCCH2NHC(O)CH(CH2OH)NHC(O)CH2NH2		7.99	7.63	0.36	0.54
243	−OOCCH2NH[C(O)CH2NH]5C(O)CH2NH2		7.59	7.16	0.43	0.66
244	(1)		7.97	7.79	0.18	0.50
245	−OOCCH2NHC(O)CH(iso-C4H9)NH2		8.13	8.56	−0.43	0.32
246	−OOCCH2NHC(O)CH2NHC(O)CH(iso-C4H9)NH2		7.97	7.74	0.23	0.51
247	−OOCCH2NH[C(O)CH2NH]4C(O)CH2NH2		7.62	7.32	0.30	0.62
248	(2)		8.97	8.34	0.64	0.37
249	−OOCCH2NHC(O)CH(CH2OH)NH2		7.33	7.07	0.26	0.68
250	−OOCCH2NH[C(O)CH2NH]3C(O)CH2NH2		7.90	7.63	0.27	0.54
251	−OOCCH2NHC(O)CH(iso-C3H7)NH2		8.02	8.42	−0.40	0.35
252	H2NOOCCH2NHC(O)CH(CH3)NHC(O)CH(CH2C6H5)NH2		6.72	6.84	−0.12	0.73
253	C2H5OOCCH2NH2		7.64	7.79	−0.15	0.50
254	CH3OOCCH2NH2		7.59	7.72	−0.13	0.52
255	CH3OOCCH2NHC(O)CH2NH2		7.75	7.43	0.32	0.59
256	C2H5OOCCH2NHC(O)CH2NHC(O)CH2NH2		7.79	7.59	0.20	0.55
257	C2H5OOCCH2NH[C(O)CH2NH]2C(O)CH2NH2		7.69	7.60	0.09	0.55
258	CH3OOCCH2NH[C(O)CH2NH]4C(O)CH2NH2		7.74	7.50	0.24	0.57
259	(3)		9.15	9.12	0.03	0.18
260	(4)		9.51	9.48	0.03	0.09
261	(5)		9.45	9.34	0.11	0.13
262	(6)		8.20	8.45	−0.25	0.34
263	(7)		9.07	9.03	0.05	0.20
264	(8)		8.18	7.73	0.45	0.52
265	(9)		8.62	8.83	−0.21	0.25
266	(10)		8.20	8.09	0.11	0.43
267	(11)		7.82	7.82	0.00	0.50
268	(12)		8.47	8.84	−0.37	0.25
269	(13)		8.85	8.82	0.03	0.25
270	(14)		9.31	9.40	−0.09	0.11
271	(15)		7.64	7.61	0.03	0.55
272	(16)r		7.33	7.44	−0.11	0.59
273	−OOCCH(C2H4SH)NH2		8.87	8.76	0.11	0.27
274	−OOCCH(NH2)C2H4SSC2H4CH(COO−)NH2		9.44	9.20	0.24	0.16
275	−OOCCH(N+H3)C2H4SSC2H4CH(COO−)NH2		8.52	8.49	0.03	0.33
276	H2NC(O)CH(CH2COO−)NH2		7.95	7.75	0.20	0.51
277	H2NC(O)CH(C2H4COO−)NH2		7.88	8.19	−0.31	0.41
278	−OOCCH(sec-C4H9)NH2		9.76	9.89	−0.13	—0.01
279	−OOCH2NHC(O)CH(sec-C4H9)NH2		8.00	8.26	−0.26	0.39
280	−OOCCH(OH)NH2		9.33	9.48	−0.15	0.09
281	−OOCCH(OH)NHC(O)CH(iso-C4H9)NH2		8.21	8.38	−0.17	0.36
282	−OOCCH(iso-C4H9)NH2		9.74	9.81	−0.06	0.01
283	−OOCCH(iso-C4H9)NHC(O)CH2NH2		8.29	8.52	−0.23	0.33
284	−OOCCH(iso-C4H9)NHC(O)CH2N(CH3)H		8.67	8.28	0.39	0.38
285	−OOCCH(iso-C4H9)NHC(O)CH(CH2OH)NH2		7.45	7.62	−0.17	0.54
	LL
286	−OOCCH(CH2CH(CH3)CF3)NH2		8.95	9.46	−0.52	0.10
287	H2NC(O)CH(iso-C4H9)NH2		7.80	8.60	−0.80	0.31
288	H5C2OOCCH(iso-C4H9)NH2		7.57	8.24	−0.67	0.39
289	−OOCCH(C4H9N+H3)NH2		9.20	9.57	−0.37	0.07
290	−OOCCH(NH2)C4H9NH2		10.80	10.50	0.30	−0.16
291	−OOCCH(C4H9N+H3)NHC(O)CH(C4H9N+H3)NH2		7.53	7.49	0.04	0.58
	LL
292	−OOCCH(C4H9N+H3)NHC(O)CH(NH2)C4H9NH2		10.05	9.96	0.09	−0.03
	LL
293	H2NCH(C4H9NH3)C(O)NHCH(COO−)C4H9NH2		11.01	10.44	0.57	−0.14
	LL
294	−OOCCH(C4H9N+H3)NHC(O)CH(C4H9N+H3)NH2		7.53	7.54	−0.01	0.56
	LD
295	−OOCCH(C4H9N+H3)NHC(O)CH(NH2)C4H9NH2		9.92	9.81	0.11	0.01
	LD
296	H2NCH(C4H9NH2)C(O)NHCH(COO−)C4H9NH2		10.89	10.45	0.44	−0.15
	LD
297	−OOCCH(C4H9N+H3)NHC(O)CH(C4H9N+H3)NHC(O)CH(C4H9N+H3)NH2		7.34	7.04	0.30	0.68
	LLL
298	H3N+C4H9CH(C(O)NHCH(COO)C4H9N+H3)NHC(O)CH(NH2)C4H9NH2		9.80	9.58	0.22	0.07
	LLL
299	H2NCH(C4H9NH2)C(O)NHCH(C(O)NHCH(COO−)C4H9N+H3)C4H9NH2		10.54	10.02	0.52	−0.04
	LLL
300	H2NCH(C4H9NH2)C(O)NHCH(C4H9NH2)C(O)NHCH(COO−)C4H9NH2		11.32	10.74	0.58	−0.21
	LLL
301	−OOCCH(C2H4SCH3)NH2		9.27	9.76	−0.49	0.02
302	−OOCCH(C2H4SCH3)NHC(O)CH(C2H4SCH3)NH2		7.50	7.73	−0.23	0.52
	LL
303	H2NC(O)CH(C2H4SCH3)NH2		7.53	7.55	−0.02	0.56
304	−OOCCH(C4H9)NH2		9.83	9.57	0.26	0.07
305	−OOCCH(C3H6CF3)NH2		9.46	9.65	−0.19	0.05
306	−OOCCH(C3H7)NH2		9.81	9.52	0.29	0.08
307	−OOCCH(C2H4CF3)NH2		8.92	9.40	−0.48	0.11
308	−OOCC2H4NHC(═NH)NHC3H6CH(COO−)NH2		8.72	8.66	0.06	0.29
309	—OOCCH(C3H6N+H3)NH2		8.69	8.87	−0.18	0.24
310	H2NCH(COO−)C3H6NH2		10.76	10.32	0.43	−0.11
311	—OOCCH(CH2C6H5)NH2		9.24	9.29	−0.05	0.14
312	—OOCCH(CH2C6H4(2-Cl))NH2		8.93	8.51	0.41	0.33
313	—OOCCH(CH2C6H4(3-Cl))NH2		8.90	9.06	−0.16	0.19
314	—OOCCH(CH2C6H4(4-Cl))NH2		8.95	9.21	−0.27	0.16
315	—OOCCH(CH2C6H3(3-OH, 4-OH))NH2		9.19	9.19	0.00	0.16
316	—OOCCH(CH2C6H4(2-F))NH2		8.98	9.25	−0.26	0.15
317	—OOCCH(CH2C6H4(3-F))NH2		8.95	9.37	−0.42	0.12
318	—OOCCH(CH2C6H4(4-F))NH2		9.02	9.45	−0.42	0.10
319	—OOCCH(CH2C6H3(2-F, 4-OCH3))NH2		8.98	8.91	0.06	0.23
320	—OOCCH(CH2C6H5)NHC(O)CH2NH2		8.17	8.19	−0.02	0.41
321	—OOCC(CH3)(CH2C6H5)NH2		9.57	9.92	−0.35	−0.02
322	—OOCC(CH3)(CH2C6H3(3-OH, 4-OH))NH2		9.12	9.61	−0.49	0.06
323	H2NC(O)C(CH3)(CH2C6H5)NH2		7.22	7.75	−0.53	0.51
324	HONHC(O)CH(CH2C6H5)NH2		6.78	6.98	−0.20	0.70
325	CH3OC(O)CH(CH2C6H5)NH2		7.00	7.57	−0.57	0.56
326	HONHC(O)CH(CH2C6H5)NH2		7.15	7.45	−0.30	0.59
327	(17)		10.64	10.14	0.50	−0.07
328	(18)		8.38	8.11	0.27	0.42
329	(19)		8.69	8.67	0.02	0.29
330	(20)		9.47	9.19	0.28	0.16
331	−OOCCH2N(CH3)C(O)CH2NH2		8.59	8.19	0.40	0.41
332	−OOCCH(CH2OH)NH2		9.21	9.08	0.13	0.19
333	−OOCCH(CH2OH)NHC(O)CH2NH2		8.10	7.90	0.20	0.48
334	H2NOCCH(CH2OH)NH2		7.30	7.55	−0.25	0.56
335	H3COCCH(CH2OH)NH2		7.10	7.28	−0.18	0.63
336	−OOCCH(CH(CH3)OH)NH2		9.10	9.31	−0.21	0.13
337	−OOCCH(CH(CH3)OCH3)NH2		9.00	9.00	0.00	0.21
338	−OOCCH(CH(CF3)OH)NH2		7.78	7.49	0.29	0.58
339	(21)		9.44	9.82	−0.38	0.01
340	(22)		8.06	7.82	0.24	0.50
341	(23)		7.55	7.38	0.17	0.60
342	−OOCCH(CH2C6H4(4-OH))NH2		9.11	9.13	−0.02	0.18
343	−OOCCH(CH2C6H4(4-OH))NHC(O)CH(CH2COO)NH2		8.93	9.05	−0.12	0.20
344	−OOCCH(CH2C6H2(3-Br, 4-OH, 5-Br))NH2		6.45	6.14	0.31	0.90
345	−OOCCH(CH2C6H2(3-Cl, 4-OH, 5-Cl))NH2		6.47	6.82	−0.35	0.74
346	−OOCCH(CH2C6H2(3-I, 4-OH, 5-I))NH2		6.48	7.03	−0.55	0.69
347	−OOCCH(CH2C6H4(4-OH))NHC(O)CH2NH2		8.45	8.06	0.39	0.44
348	−OOCCH(CH2C6H4(4-OH))NHC(O)CH(iso-C4H9)NH2		8.36	8.39	−0.03	0.36
	DL
349	−OOCCH(CH2C6H4(4-OCH3))NH2		9.27	8.95	0.32	0.22
350	−OOCCH(CH2C6H4(4-OH))NHC(O)CH(CH2C6H4(4-OH))NH2		7.68	7.42	0.26	0.59
351	H2NOCCH(CH2C6H4(4-OH))NH2		7.48	7.80	−0.32	0.50
352	C2H5OCCH(CH2C6H4(4-OH))NH2		7.33	7.32	0.01	0.62
353	C2H5OCCH(CH2C6H4(4-OCH3))NH2		7.31	7.33	−0.02	0.61
354	HONHC(O)CH(CH2C6H4(4-OH))NH2		7.00	7.30	−0.30	0.62
355	−OOCCH(iso-C3H7)NH2		9.72	9.84	−0.12	0.00
356	−OOCCH(iso-C3H7)NHC(O)CH2NH2		8.25	8.36	−0.11	0.37
357	−OOCCH(C(CH3)2SH)NH2		8.00	8.02	−0.02	0.45
358	−OOCCH(CH(CH3)CF3)NH2		8.10	8.20	−0.09	0.40
359	H2NOCCH(iso-C3H7)NH2		8.00	8.62	−0.62	0.30
360	H2NC2H4OC2H4NH2		9.68	9.28	0.40	0.14
361	H3N+C2H4OC2H4NH2		8.76	8.68	0.08	0.29
362	H2NC2H4NHC2H4NH2		9.80	10.11	−0.32	−0.06
363	H3N+C2H4NHC2H4NH2		9.10	9.43	−0.33	0.10
364	(H2N + C2H4)2NH		4.30	4.40	−0.10	1.33
365	C6H5CH2NHC2H4NH2		6.48	6.51	−0.03	0.81
366	(H2NC2H4)3N		10.13	10.09	0.04	−0.06
367	(H2NC2H4)2N+HC2H4NH2		9.44	9.03	0.41	0.20
368	H3N+C2H4(H2NC2H4)N+HC2H4NH2		8.42	7.87	0.55	0.48
369	(C4H9)N+H2C2H4NH2		7.53	7.33	0.20	0.61
370	(C2H5)2N+HC2H4NH2		7.07	7.03	0.04	0.69
371	(CH3)2N+HC2H4NH2		6.63	6.90	−0.27	0.72
372	H2NC2H4OC2H4SC2H4NH2		9.60	9.32	0.28	0.13
373	H3N+C2H4SC2H4OC2H4NH2		8.66	8.68	−0.02	0.29
374	H5C2N+H2C2H4NH2		7.42	7.23	0.19	0.64
375	(C4H3O)—CH2—NH—C2H4—NH2 (24)		6.12	5.98	0.13	0.94
376	H3N+C2H4(HOC2H4)NH		6.83	7.02	−0.19	0.69
377	H3N+C2H4(CH3CH(OH)CH2)NH		6.94	7.07	−0.13	0.68
378	H3N+C2H4(HOC3H6)NH		6.78	7.11	−0.33	0.67
379	iso-C3H7N+H2C2H4NH2		7.70	7.76	−0.06	0.51
380	CH3N+H2C2H4NH2		6.83	7.19	−0.36	0.65
381	C6H4(4-CH3)CH2N+H2C2H4NH2		6.51	6.90	−0.39	0.72
382	C6H5C2H4N+H2C2H4NH2		6.59	6.38	0.21	0.84
383	C3H7N+H2C2H4NH2		7.54	7.28	0.26	0.63
384	H2NC2H4OC2H4OC2H4NH2		9.71	9.14	0.57	0.18
385	H3N+C2H4OC2H4OC2H4NH2		8.74	8.70	0.04	0.28
386	H2NC2H4SC2H4SC2H4NH2		9.45	9.40	0.04	0.11
387	H3N+C2H4SC2H4SC2H4NH2		8.57	8.43	0.13	0.35
388	H2NCH2C(O)NHC2H4NHC(O)CH2NH2		8.35	7.96	0.39	0.46
389	H3N+CH2C(O)NHC2H4NHC(O)CH2NH2		7.63	7.87	−0.24	0.48
390	H2NC2H4NH2		9.93	9.93	0.00	−0.02
391	H3N+C2H4NH2		6.85	7.13	−0.28	0.66
392	H2NC2H4SSC2H4NH2		9.03	9.05	−0.03	0.20
393	H3N+C2H4SSC2H4NH2		8.69	8.65	0.03	0.29
394	H2NC2H4SC2H4NH2		9.80	9.41	0.38	0.11
395	H3N+C2H4SC2H4NH2		8.98	8.96	0.01	0.22
396	H2NC3H6NHC3H6NH2		9.86	9.87	−0.01	0.00
397	H3N+C3H6(H2NC3H6)NH		8.14	7.25	0.89	0.63
398	H2NC3H6N(CH3)C3H6NH2		10.01	10.48	−0.47	−0.15
399	H3N+C3H6N(CH3)C3H6NH2		9.02	9.17	−0.15	0.17
400	H2NCH2CH(CH3)NH2		10.00	10.06	−0.06	−0.05
401	H3CCH(N+H2)CH2NH2		7.13	7.25	−0.12	0.63
402	H2NC3H6NH2		10.48	10.38	0.10	−0.13
403	H3N+C3H6NH2		8.45	8.78	−0.33	0.26
404	(H2NCH2)2CHCH2NH2		10.42	10.25	0.17	−0.10
405	(H3N+CH2)(H2NCH2)CHCH2NH2		8.78	8.70	0.08	0.28
406	(H3N+CH2)2CHCH2NH2		6.84	6.43	0.41	0.83
407	H2NCH2C(CH3)2CH2NH2		10.38	10.64	−0.27	−0.19
408	H3N+CH2C(CH3)2CH2NH2		8.30	8.61	−0.31	0.30
409	H2NCH2CH(OH)CH2NH2		9.56	9.22	0.33	0.15
410	H3N+CH2CH(OH)CH2NH2		7.78	7.30	0.48	0.62
411	H2NCH2C(CH3)2NH2		10.00	10.11	−0.11	−0.06
412	H3N+C(CH3)2CH2NH2		6.79	7.00	−0.21	0.69
413	H2NCH2CH(NH2)CH2NH2		9.46	9.48	−0.02	0.09
414	H3N+CH2CH(NH2)CH2NH2		7.83	7.46	0.37	0.58
415	(H3N+CH2)2CHNH2		3.67	3.83	−0.16	1.47
416	H2NC4H8(H5C2)2N		10.30	10.60	−0.30	−0.18
417	H2NC4H8NH2		10.19	10.50	−0.31	−0.16
418	H3N+C4H8NH2		8.78	9.02	−0.24	0.20
419	H3CCH(NH2)CH(CH3)NH2		10.00	10.41	−0.41	−0.14
420	H3CCH(N+H3)CH(CH3)NH2		6.91	6.59	0.32	0.79
421	H3CCH(NH2)C3H6(H5C2)2N		10.10	10.80	−0.70	−0.23
422	H2NC5H10NH2		10.25	10.57	−0.32	−0.17
423	H3N+C5H10NH2		9.13	9.24	−0.11	0.15
424	H2NC6H12NH2		10.93	10.62	0.31	−0.19
425	H3N+C6H12NH2		9.83	10.16	−0.33	−0.07
426	H2NC8H16NH2		10.83	10.75	0.08	−0.22
427	H3N+C8H16NH2		9.95	10.34	−0.40	−0.12
428	C6H10(cyclo), 2-NH2, 1-NH2	ecvat	9.80	10.20	−0.41	−0.08
429	C6H10(cyclo), 2-N+H3, 1-NH2	ecvat	6.03	5.76	0.26	1.00
430	C6H10(cyclo), 2-NH2, 1-NH2	axial	9.74	10.47	−0.73	−0.15
431	C6H11(cyclo)CH2CH(CH3)NH2		10.52	11.04	−0.52	−0.29
432	C7H12(cyclo), 2-OH, 1-NH2		9.25	9.51	−0.26	0.08
433	C7H12(cyclo), 2-NH2, 1-NH2		10.02	10.32	−0.31	−0.11
434	C7H12(cyclo), 2-N+H3, 1-NH2		6.21	5.83	0.37	0.98
435	(25)		10.17	11.00	−0.83	−0.28
436	(26)		9.14	9.31	−0.16	0.13
437	(27)		9.48	9.83	−0.35	0.01
438	(28)		8.13	8.15	−0.02	0.41
439	(29)		9.50	9.40	0.09	0.11
440	(30)		9.71	9.77	−0.06	0.02
441	−OOCCH2NHC(O)CH(CH2COO−)NH2		9.07	8.65	0.42	0.29
442	H2NC(O)CH2(H3C)NH		8.31	8.29	0.02	0.20
443	(NCCH2)2NH		0.20	−0.44	0.64	2.32
444	(CH3)2NC(O)CH2(H3C)NH		8.82	8.44	0.38	0.16
445	H3C(HO)NH		5.96	4.78	1.18	1.05
446	H3C(H3CO)NH		4.75	4.90	−0.15	1.02
447	(H3C)2NH		10.73	10.21	0.52	−0.27
448	H3CNHC(O)CH2(H3C)NH		8.24	8.08	0.16	0.25
449	[(H3C)3SiCH2]2NH		11.40	11.17	0.23	−0.50
450	H3CC(O)NHC2H4NH2		9.05	9.30	−0.25	−0.05
451	(NCC2H4)2NH		5.26	5.48	−0.22	0.88
452	(C6H5)2CHC(O)C2H4(CH3)NH		9.12	8.98	0.14	0.03
453	(H5C2)2NH		11.04	10.43	0.61	−0.32
454	(HOC2H4)2NH		8.88	8.68	0.20	0.10
455	(HOC2H4)2(H3C)N		8.52	8.50	0.02	0.15
456	HOC2H4(H3CCH(OH)CH2)NH		8.81	8.60	0.21	0.12
457	tBu-NH—CH2CH(OH)—CH3		10.00	9.88	0.12	−0.19
458	(iso-C4H9)2NH		10.79	10.84	−0.05	−0.42
459	(iso-C3H7)2NH		10.99	10.64	0.35	−0.37
460	(C3H7)2NH		11.00	10.55	0.45	−0.35
461	(H3C)3SiCH2(iso-C3H7)NH		10.80	10.91	−0.11	−0.44
462	(H2C═CHCH2)2NH		9.29	8.93	0.36	0.04
463	H2C═CHCH2(H3C)NH		10.11	9.62	0.49	−0.12
464	(HC≡CCH2)2NH		6.10	5.39	0.71	0.90
465	(C4H9)2NH		11.25	10.65	0.60	−0.38
466	(sec-C4H9)2NH		11.01	10.80	0.21	−0.41
467	[(H3C)2CHC2H4]2NH		11.03	10.80	0.22	−0.41
468	(C5H11)2NH		11.19	10.72	0.47	−0.39
469	(C6H13)2NH		11.01	10.81	0.20	−0.41
470	C5H11CH(H3C)CH(H3C)NH		10.82	10.61	0.21	−0.36
471	(C8H17)2NH		11.01	10.87	0.14	−0.43
472	(C12H25)2NH		11.00	10.78	0.22	−0.41
473	(C13H27)2NH		11.00	10.96	0.04	−0.45
474	(C15H31)2NH		11.00	10.99	0.01	−0.46
475	(C18H37)2NH		11.00	11.01	−0.01	−0.46
476	C5H8(cyclo), 2-OH, 1-(H3C)NH		10.06	9.48	0.58	−0.09
477	C5H9(cyclo)(H3C)NH		10.85	10.45	0.40	−0.33
478	C6H11(cyclo)(t-H9C4)NH		11.23	10.87	0.36	−0.43
479	C6H10(cyclo), 2-Cl, 1-(H3C)NH		9.85	9.15	0.70	−0.01
480	C6H11(cyclo)(H3C)2N		10.72	10.35	0.37	−0.30
481	C6H10(cyclo) 2-OH, 1-(H3C)2N		10.32	9.78	0.54	−0.16
482	C6H10(cyclo) 4-OH, 1-CH(OH)CH2(H7C3)NH		10.08	9.94	0.13	−0.20
483	C6H11(cyclo)(H3C)NH		11.04	10.63	0.41	−0.37
484	C6H11(cyclo)CH2(H3C)CH(H3C)NH		10.52	10.86	−0.34	−0.43
485	C6H11(cyclo)[(H3C)3SiCH2]NH		10.96	11.12	−0.16	−0.49
486	C6H5CH2CH(CH3)(NCC2H4)NH		7.23	7.52	−0.29	0.39
487	C6H3, 1-OH, 2-OH, 4-CH(OH)CH2(iso-H7C3)NH		8.87	8.44	0.43	0.16
488	C6H3, 1-OH, 2-OH, 4-CH(OH)(iso-C3H7)CH(iso-H7C3)NH		8.91	8.71	0.20	0.10
489	C6H3, 1-OH, 2-OH, 4-CH(OH)CH2(H3C)NH		8.50	8.24	0.26	0.21
490	C6H3, 1-OH, 2-OH, 4-C2H4(H3C)NH		8.78	8.80	−0.02	0.07
491	C6H4, 1-F, 3-CH(OH)CH2(iso-H7C3)NH		9.35	8.89	0.45	0.05
492	C6H4, 1-OH, 3-CH(OH)CH2(H3C)NH		8.86	8.34	0.52	0.19
493	C6H4, 1-OH, 4-CH(OH)CH2(H3C)NH		8.90	8.40	0.50	0.17
494	C6H4, 1-OH, 4-C(O)CH2(iso-H7C3)NH		7.64	7.77	−0.13	0.33
495	C6H5CH(OH)CH2(H3C)NH		9.31	8.86	0.45	0.06
496	C6H4, 1-OH, 4-CH(OH)CH2(H3C)NH		9.36	8.48	0.88	0.15
497	C6H5CH(OH)CH(CH3)(H3C)NH		9.52	8.77	0.75	0.08
498	C6H5C4H8(H3C)NH		10.80	10.39	0.41	−0.31
499	C6H5C2H4(H3C)NH		10.08	9.78	0.30	−0.16
500	C6H5CH2(H3C)CH(H3C)NH		9.87	9.89	−0.02	−0.19
501	C6H5C3H6(H3C)NH		10.64	10.04	0.60	−0.23
502	C6H5CH(CH3)CH2(H3C)NH		9.88	9.86	0.02	−0.18
503	C6H5CH2(H5C2)NH		9.64	9.16	0.48	−0.01
504	C6H5CH2(H3C)NH		9.54	9.06	0.48	0.01
505	C6H5CH2(H7C3)NH		9.58	9.24	0.34	−0.03
506	(31)		11.07	10.50	0.57	−0.34
507	(32)		11.12	10.36	0.77	−0.30
508	(33)		11.07	10.58	0.49	−0.36
509	(34)		9.09	8.57	0.52	0.13
510	(35)		10.95	10.47	0.48	−0.33
511	(36)		11.07	10.42	0.65	−0.32
512	(37)		10.90	10.64	0.26	−0.37
513	(38)		11.07	10.78	0.29	−0.41
514	(39)		11.21	10.63	0.58	−0.37
515	(40)		11.38	10.69	0.69	−0.38
516	(41)		8.39	9.03	−0.64	0.02
517	—OOCCH2(H3C)NH		10.19	9.96	0.23	−0.21
518	—OOCCH2(H7C3)NH		10.19	10.14	0.05	−0.25
519	—OOCCH2(H9C4)NH		10.07	10.18	−0.11	−0.26
520	(42)		8.72	8.90	−0.18	0.05
521	−OOCCH2(iso-H9C4)NH		10.12	10.56	−0.44	−0.35
522	−OOCCH2(iso-H7C3)NH		10.06	10.16	−0.10	−0.25
523	−OOCCH2(H7C3)NH		10.19	10.04	0.15	−0.23
524	−OOCCH2NHC(O)CH2(H3C)NH		8.57	8.50	0.07	0.15
525	−OOCCH2(H3C)NH		10.20	9.94	0.26	−0.20
526	−OOCCH2(H3C)NC(O)CH2(H3C)NH		9.18	8.69	0.49	0.10
527	C6H5CH2NHC2H4NH2		9.41	8.82	0.59	0.07
528	C4H9NHC2H4NH2		10.30	10.20	0.10	−0.27
529	C2H5NHC2H4NH2		10.36	10.08	0.28	−0.24
530	(43)		9.57	9.41	0.16	−0.07
531	HOC2H4NHC2H4NH2		9.82	9.34	0.48	−0.06
532	H3CCH(OH)CH2NHC2H4NH2		9.86	9.47	0.39	−0.09
533	HOC3H6NHC2H4NH2		9.67	9.50	0.17	−0.10
534	iso-C3H7NHC2H4NH2		10.62	10.32	0.30	−0.30
535	CH3NHC2H4NH2		9.98	9.73	0.24	−0.15
536	C6H4(4-CH3)CH2NHC2H4NH2		9.41	8.79	0.62	0.08
537	C6H5C2H4NHC2H4NH2		9.44	9.00	0.44	0.03
538	C3H7NHC2H4NH2		10.34	10.15	0.19	−0.25
539	C4H9NHC2H4(H9C4)NH		10.19	10.35	−0.16	−0.30
540	C4H9N+H2C2H4(H9C4)NH		7.46	7.32	0.14	0.43
541	C2H5NHC2H4(H5C2)NH		10.46	10.02	0.44	−0.22
542	C2H5N+H2C2H4(H5C2)NH		7.70	7.35	0.35	0.43
543	iso-C3H7NHC2H4(iso-C3H7)NH		10.40	10.32	0.08	−0.29
544	iso-C3H7N+H2C2H4(iso-C3H7)NH		7.59	7.42	0.17	0.41
545	CH3NHC2H4(H3C)NH		10.16	10.02	0.14	−0.22
546	CH3N+H2C2H4(H3C)NH		7.40	7.18	0.22	0.47
547	C3H7NHC2H4(C3H7)NH		10.27	10.26	0.01	−0.28
548	C3H7N+H2C2H4(C3H7)NH		7.53	7.49	0.04	0.39
549	H2NC3H6NHC3H6NH2		10.86	10.41	0.45	−0.32
550	C4H9NHCH2C3F6CH2(H9C4)NH		7.07	6.74	0.33	0.58
551	C4H9N+H2CH2C3F6CH2(H9C4)NH		5.69	5.32	0.37	0.92
552	t-C4H9NHCH2C3F6CH2(t-H9C4)NH		6.89	6.79	0.10	0.56
553	t-C4H9N+H2CH2C3F6CH2(t-H9C4)NH		5.92	6.17	−0.25	0.71
554	iso-C3H7NHCH2C3F6CH2(iso-H7C3)NH		7.01	6.66	0.35	0.60
555	iso-C3H7N+H2CH2C3F6CH2(iso-H7C3)NH		5.72	6.05	−0.33	0.74
556	CH3NHCH2C3F6CH2(H3C)NH		6.82	6.45	0.37	0.65
557	CH3N+H2CH2C3F6CH2(H3C)NH		5.70	5.64	0.06	0.84
558	C4H9NHC6H12(C4H9)NH		11.28	10.78	0.50	−0.41
559	C4H9N+H2C6H12(C4H9)NH		11.09	10.74	0.35	−0.40
560	t-C4H9NHC6H12(t-C4H9)NH		11.02	10.81	0.21	−0.42
561	t-C4H9N+H2C6H12(t-C4H9)NH		11.00	10.83	0.17	−0.42
562	iso-C3H7NHC6H12(iso-C3H7)NH		11.21	10.70	0.51	−0.39
563	iso-C3H7N+H2C6H12(iso-C3H7)NH		10.94	10.23	0.71	−0.27
564	C6H11(cyclo), 4-OH, 1-CH(OH)CH2(iso-C3H7)NH		10.08	9.95	0.12	−0.21
565	C6H11(cyclo)(CH3)NH		11.04	10.64	0.40	−0.37
566	(CH3)3SiCH2[C6H11(cyclo)]NH		10.96	11.12	−0.16	−0.49
567	(44)		6.46	8.03	−1.57	0.26
568	(CH3)2ClN		0.46	1.26	−0.80	1.73
569	NCCH2(H3C)2N		4.24	4.79	−0.55	0.87
570	(H3C)3N		9.75	10.01	−0.26	−0.40
571	HO(H3C)2N		5.20	4.52	0.68	0.93
572	H3CO(H3C)2N		3.65	4.72	−1.07	0.89
573	H3CC(O)C2H4(H5C2)2N		8.91	9.50	−0.60	−0.28
574	H3CC(O)C2H4(H3C)2N		8.25	8.80	−0.55	−0.11
575	C6H5CH2C(O)C2H4(H5C2)2N		9.27	9.39	−0.13	−0.25
576	C6H5CH2C(O)C2H4(H3C)2N		8.18	8.51	−0.33	−0.04
577	(ClC2H4)2(H5C2)N		6.55	6.91	−0.36	0.35
578	(ClC2H4)2(H3COC2H4)N		5.45	5.53	−0.08	0.69
579	(NCC2H4)2(H5C2)N		4.55	5.05	−0.50	0.81
580	(NCCH2)2(H5C2)N		−0.60	−0.28	−0.32	2.10
581	(ClC2H4)3N		4.37	4.40	−0.03	0.96
582	(ClC2H4)2(H3C)N		6.43	6.78	−0.35	0.38
583	ClC2H4(H5C2)2N		8.80	8.37	0.43	0.00
584	Cl(H5C2)2N		1.02	1.46	−0.44	1.68
585	HOC2H4(ClC2H4)(H3C)N		7.48	7.50	−0.02	0.21
586	(NCC2H4)3N		1.10	1.05	0.05	1.78
587	NCC2H4(H5C2)2N		7.65	7.86	−0.21	0.12
588	NCC2H4(H3C)2N		7.07	7.67	−0.60	0.17
589	NCC2H4(iso-H7C3)NH		8.10	8.08	0.01	0.07
590	NCCH2(H5C2)2N		4.55	4.99	−0.44	0.82
591	(H5C2)3N		10.75	10.30	0.45	−0.47
592	(C6H5)2CHC(O)C2H4(H5C2)2N		9.42	9.02	0.40	−0.16
593	HOC2H4(H5C2)2N		9.74	9.30	0.43	−0.23
594	C2H5(H3C)2N		10.01	10.11	−0.10	−0.43
595	(C6H5)2CHC(O)C2H4(H3C)2N		8.59	8.89	−0.30	−0.13
596	HOC2H4(H3C)2N		9.18	9.11	0.07	−0.18
597	H3C(C2H5)2N		10.31	10.20	0.10	−0.45
598	(HOC2H4)3N		7.77	7.39	0.38	0.24
599	H3CC(O)C3H6(H3C)2N		8.94	9.73	−0.80	−0.33
600	H3CC(O)C(C6H5)2CH(CH3)CH2(H3C)2N		9.40	8.90	0.50	−0.13
601	H5C6C(O)C(C6H5)2C2H4(H3C)2N		9.34	8.51	0.83	−0.04
602	H5C6CH2C(O)CH(C6H5)C2H4(H5C2)2N		9.33	9.27	0.05	−0.22
603	H5C6CH2C(O)CH(C6H5)C2H4(H3C)2N		8.86	9.09	−0.23	−0.18
604	(ClC2H4)2(H7C3)N		6.68	7.21	−0.53	0.28
605	(ClC2H4)2(iso-H7C3)N		6.98	7.43	−0.45	0.23
606	(H3CCH(OH)CH2)2(H7C3)N		8.90	8.28	0.62	0.02
607	(H3CCH(OH)CH2)2(iso-H9C4)N		8.80	8.25	0.55	0.03
608	(H3CCH(OH)CH2)2(t-H9C4)N		9.40	8.81	0.59	−0.11
609	H9C4C(O)C(C6H5)2C2H4(CH3)2N		10.23	9.10	1.13	−0.18
610	−OOCC(C6H5)2C2H4(C2H5)2N		10.44	9.93	0.51	−0.38
611	−OOCC(C6H5)2C2H4CH(CH3)(H3C)2N		10.73	9.66	1.06	−0.32
612	NCC3H6(C2H5)2N		9.29	8.83	0.46	−0.11
613	NCC(C6H5)2C2H4(C2H5)2N		8.95	7.89	1.06	0.12
614	NCC(C6H5)2C2H4(H3C)2N		8.26	7.69	0.57	0.16
615	NCC(C6H5)2CH(CH3)CH2(H3C)2N		7.85	7.24	0.61	0.27
616	NCC(C6H5)2CH2(H3C)CH(H3C)2N		8.56	7.78	0.78	0.14
617	(H3CCH(OH)CH2)3N		7.86	8.06	−0.20	0.07
618	(iso-C4H9)3N		10.32	10.80	−0.48	−0.59
619	C3H7(H3C)2N		10.01	10.17	−0.17	−0.44
620	iso-C3H7(H3C)2N		10.32	10.21	0.11	−0.45
621	CH(C6H5)2C2H4(CH3)2N		9.35	9.39	−0.04	−0.25
622	H5C2OC(O)C(C6H5)2C2H4(H3C)2N		9.72	8.56	1.15	−0.05
623	H5C2OC(O)C(C6H5)2CH2CH(CH3)(H3C)2N		9.97	8.69	1.27	−0.08
624	H5C2C(O)C(C6H5)2C2H4(H3C)2N		9.18	8.99	0.19	−0.15
625	iso-C4H9(H3C)2N		9.93	10.30	−0.38	−0.47
626	t-C4H9(H3C)2N		10.54	10.30	0.23	−0.47
627	(H7C3)3N		10.26	10.51	−0.25	−0.52
628	HOC2H4(iso-H7C3)2N		9.93	9.76	0.16	−0.34
629	H3CCH(OH)CH2(HOC2H4)(H3C)N		8.70	8.33	0.37	0.01
630	H2C═CHCH2(H3CCH(OH)CH2)2N		8.20	8.36	−0.16	0.00
631	(H2C═CHCH2)3N		8.31	8.11	0.20	0.06
632	H2C═CHCH2(H3C)2N		8.64	9.40	−0.76	−0.25
633	H3C(H2C═CHCH2)2N		8.79	8.72	0.07	−0.09
634	HC≡CHCH2(H3C)2N		6.97	7.68	−0.71	0.17
635	(HC≡CHCH2)3N		3.09	3.11	−0.02	1.28
636	H3CC(O)C4H8(H3C)2N		9.61	9.95	−0.34	−0.39
637	(ClC2H4)2(C4H9)N		6.61	7.22	−0.61	0.28
638	(H3CCH(OH)CH2)2(H9C4)N		9.30	9.23	0.07	−0.21
639	NCC4H8(H5C2)2N		10.08	9.41	0.67	−0.26
640	NCC(C6H5)2CH2CH(CH3)(H3C)2N		8.26	7.70	0.56	0.16
641	(C4H9)3N		9.93	10.65	−0.72	−0.56
642	C4H9(CH3)2N		10.04	10.22	−0.19	−0.45
643	sec-C4H9(CH3)2N		10.42	10.27	0.15	−0.46
644	CH(C6H5)2CH2CH(CH3)(CH3)2N		9.43	9.46	−0.03	−0.27
645	C2H5C(O)C(C6H5)2CH2CH(CH3)(CH3)2N		8.94	9.01	−0.07	−0.16
646	(C6H5)2C═CHCH(CH3)(CH3)2N		9.21	8.73	0.48	−0.09
647	HC≡CHC2H4(H3C)2N		8.25	8.75	−0.50	−0.10
648	C5H11(CH3CH(OH)CH2)2N		9.00	8.59	0.41	−0.05
649	NCC5H10(C2H5)2N		10.46	9.71	0.75	−0.33
650	iso-C3H7(H3C)2N		9.96	10.55	−0.59	−0.53
651	HC≡CC3H6(H3C)2N		8.80	9.49	−0.69	−0.28
652	C6H13(CH3CH(OH)CH2)2N		8.50	8.34	0.16	0.00
653	HC≡CC4H8(H3C)2N		9.16	9.81	−0.65	−0.35
654	C8H17(CH3CH(OH)CH2)2N		8.30	8.58	−0.28	−0.05
655	C10H21(CH3CH(OH)CH2)2N		7.60	8.12	−0.52	0.06
656	C6H4(4-CH2Br)C(O)OC2H4(C2H5)2N		8.12	8.51	−0.39	−0.04
657	C6H4(3-CH2OC4H9)C(O)OC2H4(C2H5)2N		8.11	8.79	−0.68	−0.10
658	C6H4(4-OC4H9)C(O)OC2H4[C5H9(cyclo)]2N		8.30	8.75	−0.45	−0.09
659	C6H4(4-Cl)C(O)OC2H4(C2H5)2N		8.08	8.53	−0.45	−0.04
660	C6H5CH2CH(CH3)(NCC2H4)(CH3)N		6.95	7.35	−0.40	0.25
661	C6H5C(O)OCH2C(CH3)2CH2(C2H5)2N		9.58	9.69	−0.11	−0.32
662	C6H5CH═CHC(O)OC3H6(C2H5)2N		9.71	9.45	0.26	−0.26
663	C6H5CH2CH(CH3)(CH3)2N		9.40	9.68	−0.28	−0.32
664	C6H5CH2(C2H5)2N		9.44	9.05	0.39	−0.17
665	C6H5CH2(H3C)2N		8.91	8.85	0.06	−0.12
666	(45)		10.40	9.86	0.54	−0.36
667	(46)		8.67	8.72	−0.06	−0.09
668	(47)		8.90	8.30	0.59	0.01
669	(48)		10.46	10.36	0.10	−0.49
670	(49)		10.73	10.46	0.27	−0.51
671	(50)		8.02	7.39	0.63	0.24
672	(51)		4.55	4.96	−0.41	0.83
673	(52)		7.68	7.47	0.21	0.22
674	(53)		7.49	7.69	−0.20	0.16
675	(54)		10.22	10.25	−0.03	−0.46
676	(55)		8.91	9.34	−0.43	−0.24
677	(56)		10.39	10.24	0.14	−0.46
678	(57)		8.81	9.19	−0.38	−0.20
679	(58)		8.53	9.19	−0.66	−0.20
680	(59)		9.27	8.93	0.34	−0.14
681	(60)		10.66	10.34	0.32	−0.48
682	(61)		10.41	9.96	0.44	−0.39
683	(62)		10.09	10.15	−0.06	−0.43
684	(63)		8.53	9.15	−0.62	−0.19
685	(64)		8.75	9.68	−0.93	−0.32
686	(65)		7.41	8.18	−0.77	0.04
687	(66)		8.23	8.88	−0.65	−0.13
688	(67)		8.15	8.87	−0.72	−0.12
689	(68)		9.54	9.42	0.12	−0.26
690	(69)		11.36	10.50	0.86	−0.52
691	(70)		10.46	10.31	0.14	−0.48
692	(71)		10.34	10.41	−0.07	−0.50
693	(72)		10.86	10.43	0.42	−0.50
694	(73)		10.31	10.34	−0.04	−0.48
695	(74)		6.73	7.23	−0.50	0.27
696	(75)		6.13	6.74	−0.61	0.39
697	(76)		6.07	6.64	−0.57	0.42
698	(77)		6.04	5.95	0.09	0.59
699	(78)		6.05	6.40	−0.35	0.48
700	(79)		6.29	6.82	−0.53	0.38
701	(80)		7.20	8.03	−0.83	0.08
702	(81)		7.07	7.73	−0.66	0.15
703	(82)		7.67	8.67	−1.00	−0.08
704	(83)		6.95	7.99	−1.04	0.09
705	(84)		6.68	8.10	−1.42	0.06
706	(85)		7.02	8.12	−1.10	0.06
707	(86)		7.38	8.83	−1.45	−0.12
708	(87)		6.85	8.38	−1.53	0.00
709	(88)		10.95	10.06	0.89	−0.41
710	(89)		7.81	7.91	−0.10	0.11
711	(90)		9.40	9.07	0.33	−0.17
712	(91)		10.23	9.60	0.63	−0.30
713	−OOCCH(CH3)(C2H5)NH		10.22	10.17	0.05	−0.44
714	−OOCC2H4(H3C)2N		9.85	10.25	−0.40	−0.46
715	C2H5OOCC2H4(H3C)2N		8.54	10.10	−1.56	−0.42
716	(C2H5)2NC(O)CH2(C2H5)NH		8.81	8.70	0.11	−0.08
717	−OOCCH2(C2H5)2N		10.47	10.33	0.14	−0.48
718	−OOCCH2(H3C)2N		9.94	9.75	0.19	−0.34
719	—OOCCH2NHC(O)CH2(H3C)2N		8.09	7.99	0.10	0.09
720	−OOCCH2NHC(O)CH(iso-C4H9)(C2H5)2N		7.78	8.03	−0.25	0.08
721	−OOCCH2(C2H5)NH		10.23	10.03	0.20	−0.41
722	(C2H5)2NC2H4NH2		10.02	10.37	−0.35	−0.49
723	(CH3)2NC2H4NH2		9.53	9.95	−0.42	−0.39
724	(C2H5)2NC2H4(C2H5)2N		9.55	10.06	−0.51	−0.41
725	(C2H5)2N+HC2H4(C2H5)2N		6.18	6.42	−0.24	0.47
726	(H3CCH(OH)CH2)2NC2H4(H3CCH(OH)CH2)2N		8.84	8.66	0.18	−0.07
727	(H3CCH(OH)CH2)2N+HC2H4(H3CCH(OH)CH2)2N		4.33	4.29	0.04	0.99
728	(H3C)2NC2H4(H3C)2N		9.02	9.73	−0.72	−0.33
729	(H3C)2N+HC2H4(H3C)2N		5.66	5.87	−0.22	0.61
730	(H5C2)2NC2H4OC2H4(H5C2)2N		9.96	9.67	0.29	−0.32
731	(H5C2)2N+HC2H4OC2H4(H5C2)2N		8.49	9.01	−0.52	−0.16
732	(H3C)2NC2H4OC2H4(H5C2)2N		10.02	9.47	0.54	−0.27
733	(H5C2)2N+HC2H4OC2H4(H3C)2N		8.26	8.55	−0.29	−0.05
734	(H3C)(C2H5)NC2H4OC2H4(H5C2)2N		9.97	9.57	0.39	−0.29
735	(H5C2)2N+HC2H4OC2H4(H3C)(C2H5)N		8.34	8.55	−0.21	−0.05
736	(H3C)2NC2H4OC2H4(H3C)2N		9.62	9.14	0.47	−0.19
737	(H3C)2N+HC2H4OC2H4(H3C)2N		8.07	8.34	−0.27	0.00
738	(H3C)2NC2H4N(CH3)C2H4(H3C)2N		9.32	9.59	−0.27	−0.30
739	(H3C)2N+HC2H4N(CH3)C2H4(H3C)2N		8.33	8.80	−0.48	−0.11
740	H3C[(H3C)2N+HC2H4]2N		2.39	2.12	0.27	1.52
741	(H3C)2NC2H4OC2H4(H5C2)(H3C)N		9.49	9.17	0.32	−0.20
742	(H5C2)(H3C)N+HC2H4OC2H4(H3C)2N		7.82	8.06	−0.24	0.07
743	(H3C)2NC2H4SC2H4(H3C)2N		9.02	8.94	0.08	−0.14
744	(H3C)2N+HC2H4SC2H4(H3C)2N		7.93	8.29	−0.36	0.02
745	H2N + C3H6N(CH3)C3H6NH2		6.45	6.84	−0.39	0.37
746	(H5C2)2NC3H6(H5C2)2N		10.18	10.33	−0.15	−0.48
747	(H5C2)2N+HC3H6(H5C2)2N		8.20	8.46	−0.26	−0.02
748	(H5C2)2NCH2CH(OH)CH2(H5C2)2N		9.80	9.31	0.49	−0.23
749	(H5C2)2N+HCH2CH(OH)CH2(H5C2)2N		7.74	7.97	−0.23	0.09
750	(H3C)2NCH2CH(CH3)(CH3)2N		9.63	10.04	−0.42	−0.41
751	(H3C)2N+HCH(CH3)CH2(CH3)2N		5.47	5.94	−0.47	0.59
752	(H3C)2NC3H6(H3C)2N		9.71	10.07	−0.36	−0.42
753	(H3C)2N+HC3H6(H3C)2N		7.63	7.68	−0.05	0.17
754	(CH3CH(OH)CH2)2NC3H6(H3C)2N		9.20	9.23	−0.03	−0.21
755	(H3C)2N+HC3H6(CH3CH(OH)CH2)2N		6.50	6.54	−0.04	0.44
756	(H3C)2NC3H6N(H3C)C3H6(H3C)2N		9.91	10.10	−0.20	−0.42
757	(H3C)2N+HC3H6N(H3C)C3H6(H3C)2N		8.92	9.13	−0.21	−0.19
758	[(H3C)2N+HC3H6]2(H3C)N		6.35	6.65	−0.30	0.42
759	H2NC4H8(H5C2)2N		9.20	9.25	−0.05	−0.22
760	H2NCH(CH3)C3H6(H5C2)2N		9.55	9.45	0.10	−0.26
761	C6H11(cyclo)(H3C)2N		10.72	10.41	0.31	−0.50
762	(92)		10.32	9.70	0.62	−0.33
763	(93)		10.37	10.06	0.31	−0.41
764	(94)		6.87	7.82	−0.95	0.13
765	(95)		9.58	9.85	−0.28	−0.36
766	(96)		9.37	9.32	0.04	−0.23
767	(97)		9.70	9.52	0.17	−0.28
768	−OOCCH(CH2C(O)NH2)NH2		8.80	8.80	0.00	0.26
769	H2NC2H4Si(CH3)2OSi(CH3)2C2H4NH2		10.74	10.48	0.26	−0.15
770	H2NCH2Si(CH3)2OSi(CH3)2CH2NH2		10.30	10.31	−0.01	−0.11
771	C6H11(cyclo)NHCH2Si(CH3)2OSi(CH3)2CH2[C6H11(cyclo)]NH		10.11	10.54	−0.43	−0.35
772	iso-C3H7NHCH2Si(CH3)2OSi(CH3)2CH2(iso-C3H7)NH		10.40	10.40	0.00	−0.31
773	H2N(C2H5)2N		7.71	7.37	0.34	0.24
774	(C2H5)2N(C2H5)2N		7.78	7.65	0.13	0.36
775	H2N(H3C)2N		7.21	7.39	−0.18	0.24
776	H3CNH(H3C)NH		7.52	7.46	0.06	0.40
777	H2N(C2H5)NH		7.99	7.53	0.46	0.38
778	H2N(H3C)NH		7.87	7.59	0.28	0.37
779	(H3C)2N(H3C)2N		6.30	7.47	−1.17	0.22
780	H3CNH(H3C)2N		6.78	7.27	−0.49	0.27
781	(98)		10.00	9.81	0.19	−0.35
782	H2NC(O)NHNH2		3.65	5.31	−1.66	1.11
783	−OOCCH2(H5C2)NH		10.23	9.97	0.26	−0.21
784	−OOCCH(CH3)(H5C2)NH		10.22	10.15	0.07	−0.25
785	C6H10(cyclo), 1-COO−, 1-NH2		10.03	10.37	−0.34	−0.12
786	C6H10(cyclo), 1-COO−, 2-NH2		10.10	9.84	0.26	0.01
787	C6H10(cyclo), 1-COO−, 3-NH2		10.50	10.54	−0.04	−0.17
788	C6H10(cyclo), 1-COO−, 4-NH2	axial	10.55	10.61	−0.06	−0.18
789	C6H10(cyclo), 1-COO−, 4-NH2	ecvat	10.62	10.60	0.02	−0.18
790	H2NC(O)NHC3H6CH(COO−)NH2		9.41	9.86	−0.45	0.00
791	(−OOCCH2)2NH		9.12	8.80	0.32	0.07
792	(−OOCCH2)2(H3C)N		9.92	9.20	0.72	−0.20
793	(−OOCCH2)3N		10.23	9.23	1.00	−0.21
794	−OOCCH2(−OOCC2H4)NH		9.46	9.00	0.46	0.03
795	(−OOCC2H4)2NH		9.61	9.89	−0.28	−0.19
796	−OOCCH2NHC2H4(−OOCCH2)NH		9.46	9.33	0.13	−0.05
797	−OOCC9H19SC2H4NH2		8.30	9.83	−1.53	0.01
798	−OOCC10H21SC2H4NH2		9.60	9.16	0.44	0.17
799	−OOCC10H21NHC2H4SSC2H4(−OOCC10H21)NH		9.90	9.16	0.74	−0.01
800	H2NOC2H4CH(COO−)NH2		9.20	8.74	0.46	0.27
801	C2H5SCH2CH(COO−)NH2		8.60	9.19	−0.59	0.16
802	NH3		9.25	10.61	−1.36
The numbers in the table correspond to the molecular structures from Scheme 2.

[0116] The examples and embodiments described in this patent are for illustrative purposes only and various modifications or changes will be suggested to persons skilled in the art and are to be included within the disclosure in this application and scope of the claims. All publications, patents and patent applications cited in this patent are hereby incorporated by reference in their entirety for all purposes to the same extent as if each individual publication, patent or patent application were specifically and individually indicated to be so incorporated by reference.

Claims

1. A method for calculating a characteristic property of a molecule, where the molecule has one or more measured properties and the molecule comprises one or more substituent parts, the method comprising selecting one or more contributing substituent parts; for each contributing substituent part, calculating the distance from the substituent part to a reaction center; for each contributing substituent part, calculating a contribution of the substituent part to a characteristic property of the molecule, where the contribution is equal to a function of the distance of the substituent part to the reaction center multiplied by a weight factor for the substituent part, and the where the function has a functional form that is substantially the same for all substituent parts; and calculating the characteristic property of the molecule by summing the contributions from the contributing substituent parts of the molecule plus a contribution comprising a value of a measured property of the molecule multiplied by a weight factor.

2. The method of claim 1, wherein the characteristic property is a chemical characteristic property.

3. The method of claim 1, wherein the characteristic property is any property related to the free energy of the molecule.

4. The method of claim 2, wherein the chemical characteristic property is selected from the group consisting of pKa, reaction rate constants, equilibrium constants, solubility, ionization potentials, atomization energy, evaporation energy, and energy of bonds.

5. The method of claim 1, wherein the molecule is selected from the group consisting of organic molecules, inorganic molecules, neutral molecules, radicals, anions, cations, ionic salts, metallo-organic compounds and coordination compounds.

6. The method of claim 1, wherein a substituent part of the molecule is an atom contained in the-molecule or a group of connected atoms contained in the molecule.

7. The method of claim 1, wherein the contributing substituent parts include all substituent parts of the molecule except one.

8. The method of claim 1, wherein the reaction center is a point in space.

9. The method of claim 1, wherein the reaction center is an atom contained in the molecule.

10. The method of claim 1, wherein the reaction center comprises a substituent parts of the molecule.

11. The method of claim 10, wherein the reaction center is one of the substituent parts of the molecule.

12. The method of claim 11, wherein the contributing substituent parts include all substituent parts in the molecule except the reaction center substituent part.

13. The method of claim 1, wherein the function of the distance is of the form of an inverse function of the distance.

14. The method-of claim 13 wherein the function of the distance is of the form of the inverse of the square of the distance.

15. The method of claim 13, wherein the function of the distance is of the form of sum the inverse of the square of the distance and the inverse of the cube of the distance.

16. The method of claim 13, wherein the function of the distance is of the form of the inverse of the cube of the distance.

17. The method of claim 1, wherein the weight factor is calculated as a regression coefficient for a multivariate regression analysis calculated for a series of molecules.

18. The method of claim 17, wherein for the multivariate regression analysis a dependent variable is the characteristic property for one of molecules in the series and there is an independent variable for each type of substituent part present in the series of molecules, and for a particular independent variable the value of the dependent variable corresponding to a particular substituent part is equal to a sum over all of the particular substituent parts in the molecule corresponding to the independent variable of the function of the distance from the reaction center to the particular substituent part.

19. The method of claim 17, wherein the series of molecules analogs of the molecule.

20. The method of claim 17, wherein the series of molecules that have the same reaction center as the molecule.

21. The method of claim 17, wherein the reaction center is a point in space or a substituent part of the molecule and the reaction center is identified by a method comprising for a first reaction center, performing the multivariable regression analysis and determining a first characteristic of the multivariable regression analysis, for a second reaction center, performing the multivariable regression analysis and determining a second characteristic of the multivariable regression analysis, identifying the reaction center as that reaction center with the multivariable regression analysis characteristic satisfying a predetermined criteria.

22. The method of claim 21, wherein the characteristic of the multivariable regression analysis is the global regression coefficient and the predetermined criteria selects for the reaction center with the highest global regression coefficient.

23. The method of claim 21, wherein the characteristic of the multivariable regression analysis is the global standard error and the predetermined criteria selects for the reaction center with the lowest standard error.

24. The method of claim 1, wherein one of the measured properties of the molecule is the hydrophobicity of the molecule.

25. The method of claim 1, wherein the measured property weight factor is calculated as a regression coefficient for a multivariate regression analysis calculated for a series of molecules.

26. The method of claim 25, wherein for the multivariate regression analysis a dependent variable is the characteristic property for one of molecules in the series and the independent variables comprise a value for a measured property.

27. A method for calculating a characteristic property of a molecule, where the molecule has one or more measured properties and the molecule comprises one or more substituent parts, the method comprising denominating one of the substituent parts as a reaction center; for each substituent part other than the reaction center, calculating the distance from the substituent part to the reaction center; for each substituent part other than the reaction center, calculating a contribution of the substituent part to the characteristic property of the molecule, where the contribution is equal to the inverse of the square of the distance of the substituent part to the reaction center multiplied by a weight factor for the substituent part, and where the weight factor is calculated as a regression coefficient for a multivariate regression analysis calculated for a series of molecules comprising analogs of the molecule; for each measured property, calculating the contribution of the measured property, where the contribution is equal to the value of the measured property multiplied by a weight factor, and where the weight factor is calculated as a regression coefficient for a multivariate regression analysis calculated for a series of molecules comprising analogs of the molecule; calculating the property of the molecule by summing the contributions from the contributing substituent parts of the molecule plus the contribution or contributions from the one or more measured properties.

28. The method of claim 27, wherein the characteristic property is a chemical characteristic property.

29. The method of claim 28 wherein the characteristic property is any property related to the free energy of the molecule.

30. The method of claim 28, wherein the chemical characteristic property is selected from the group consisting of pKa, reaction rate constants, equilibrium constants, solubility, ionization potentials, atomization energy, evaporation energy, energy of bonds.

31. The method of claim 27, wherein the molecule is selected from the group consisting of organic molecules, inorganic molecules, neutral molecules, radicals, anions, cations, ionic salts, metallo-organic compounds and coordination compounds.

32. The method of claim 27, wherein the one or more substituent parts of the molecule are atoms contained in the molecule or groups of connected atoms contained in the molecule.

33. The method of claim 27, wherein for the multivariate regression analysis a dependent variable is the characteristic property for one of molecules in the series and there is an independent variable for each type of substituent part present in the series of molecules, and for a particular independent variable the value of the dependent variable corresponding a particular substituent part is equal to a sum over all of the particular substituent parts in the molecule corresponding to the independent variable of the inverse square of the distance from the reaction center to the particular substituent part.

34. The method of claim 27, wherein the reaction center is identified by a method comprising for a first reaction center, performing the multivariable regression analysis and determining a first characteristic of the multivariable regression analysis, for a second reaction center, performing the multivariable regression analysis and determining a second characteristic of the multivariable regression analysis, identifying the reaction center as that reaction center with the multivariable regression analysis characteristic satisfying a predetermined criteria.

35. The method of claim 34, wherein the characteristic of the multivariable regression analysis is the global regression coefficient and the predetermined criteria selects for the reaction center with the highest global regression coefficient.

36. The method of claim 34, wherein the characteristic of the multivariable regression analysis is the global standard error and the predetermined criteria selects for the reaction center with the lowest standard error.

37. The method of claim 27, wherein one of the measured properties of the molecule is the hydrophobicity of the molecule.

38. A method for calculating a chemical characteristic property of a molecule, where the molecule has a hydrophobicity and the molecule comprises one or more substituent parts and the substituent parts are atoms contained in the molecule or groups of connected atoms contained in the molecule, the method comprising selecting one of the substituent parts as a reaction center; for each substituent part other than the reaction center, calculating the distance from the substituent part to the reaction center; for each substituent part other than the reaction center, calculating a contribution of the substituent part to the characteristic property of the molecule, where the contribution is equal to the inverse of the square of the distance of the substituent part to the reaction center multiplied by a weight factor for the substituent part, and where the weight factor is calculated as a regression coefficient for a multivariate regression analysis calculated for a series of molecules comprising analogs of the molecule; calculating the contribution of the hydrophobicity as equal to the value of the hydrophobicity multiplied by a weight factor calculated as a regression coefficient for a multivariate regression analysis calculated for a series of molecules comprising analogs of the molecule; calculating the characteristic property of the molecule by summing the contributions from the contributing substituent parts of the molecule plus the contribution from the hydrophobicity.

39. The method of claim 38, wherein the chemical characteristic property is selected from the group consisting of pKa, reaction rate constants, equilibrium constants, solubility, ionization potentials, atomization energy, evaporation energy, energy of bonds.

40. The method of claim 39, wherein the chemical characteristic is any property related to the free energy of the molecule.

41. The method of claim 38, wherein the molecule is selected from the group consisting of organic molecules, inorganic molecules, neutral molecules, radicals, anions, cations, ionic salts and metallo-organic compounds and coordination compounds.

42. The method of claim 41 wherein the molecule is an aniline mustard, nonsteroidal anti-inflammatory drug (NSAID), mytomycin, amine, or carboxylic acid.

43. The method of claim 38, wherein for the multivariate regression analysis a dependent variable is the characteristic property for one of molecules in the series and there is an independent variable for each type of substituent part present in the series of molecules, and for a particular independent variable the value of the dependent variable corresponding a particular substituent part is equal to a sum over all of the particular substituent parts in the molecule corresponding to the independent variable of the inverse square of the distance from the reaction center to the particular substituent part.

44. The method of claim 38, wherein the reaction center is selected by a method comprising the steps of for a first reaction center, performing the multivariable regression analysis and determining a first characteristic of the multivariable regression analysis; for a second reaction center, performing the multivariable regression analysis and determining a second characteristic of the multivariable regression analysis; and selecting the reaction center as that reaction center with the multivariable regression analysis characteristic satisfying a predetermined criteria.

45. The method of claim 44, wherein the characteristic of the multivariable regression analysis is the global regression coefficient and the predetermined criteria selects for the reaction center with the highest global regression coefficient.

46. The method of claim 44, wherein the characteristic of the multivariable regression analysis is the global standard error and the predetermined criteria selects for the reaction center with the lowest standard error.

47. A method for calculating a chemical characteristic property of a molecule, where the molecule comprises one or more substituent parts and the chemical characteristic property is selected from the group consisting of pKa, reaction rate constants, equilibrium constants, solubility, ionization potentials, atomization energy, evaporation energy, and bond energy, the method comprising the steps of selecting one or more contributing substituent parts; for each contributing substituent part, calculating a distance from the substituent part to a reaction center; for each contributing substituent part, calculating the contribution of the substituent part to the characteristic property of the molecule, where the contribution is equal to a function of the distance of the substituent part to the reaction center multiplied by a weight factor for the substituent part and the function has a functional form that is substantially the same for all substituent parts; and calculating the characteristic property of the molecule by summing the contributions from the contributing substituent parts of the molecule.

48. The method of claim 47, wherein the molecule is an organic molecule, inorganic molecule, neutral molecule, radical, anion, cation, ionic salt, metallo-organic compound or a coordination compound.

49. The method of claim 47, wherein the one or more substituent parts of the molecule are atoms contained in the molecule or groups of connected atoms contained in the molecule.

50. The method of claim 47, wherein the contributing substituent parts include all substituent parts of the molecule except one.

51. The method of claim 47, wherein the reaction center is a point in space.

52. The method of claim 47, wherein the reaction center is an atom contained within the molecule.

53. The method of claim 47, wherein the reaction center comprises a substituent part of the molecule.

54. The method of claim 53, wherein the reaction center is one of the substituent parts.

55. The method of claim 53, wherein the contributing substituent parts include all substituent parts in the molecule except the reaction center substituent part.

56. The method of claim 47, wherein the function of the distance is of the form of an inverse function of the distance.

57. The method of claim 56, wherein the function of the distance goes as the inverse of the square of the distance.

58. The method of claim 56, wherein the function of the distance is of the form of the sum of the inverse of the square of the distance and the inverse of the cube of the distance.

59. The method of claim 56, wherein the function of the distance is of the form of the inverse of the cube of the distance.

60. The method of claim 47, wherein the weight factor is calculated as a regression coefficient for a multivariate regression analysis calculated for a series of molecules.

61. The method of claim 60, wherein for the multivariate regression analysis a dependent variable is the characteristic property for one of molecules in the series and there is an independent variable for each type of substituent part present in the series of molecules, and for a particular independent variable the value of the dependent variable corresponding to a particular substituent part is equal to a sum over all of the particular substituent parts in the molecule corresponding to the independent variable of the function of the distance from the reaction center to the particular substituent part.

62. The method of claim 60, wherein the series of molecules comprise analogs of the molecule.

63. The method of claim 62, wherein the series of molecules comprise molecules that have the same reaction center as the molecule.

64. The method of claim 62, wherein the reaction center is a point in space or a substituent part of the molecule and the reaction center is selected by a method comprising for a first reaction center, performing the multivariable regression analysis and determining a first characteristic of the multivariable regression analysis, for a second reaction center, performing the multivariable regression analysis and determining a second characteristic of the multivariable regression analysis, identifying the reaction center as that reaction center with the multivariable regression analysis characteristic satisfying a predetermined criteria.

65. The method of claim 64, wherein the characteristic of the multivariable regression analysis is the global regression coefficient and the predetermined criteria selects for the reaction center with the highest global regression coefficient.

66. The method of claim 64, wherein the characteristic of the multivariable regression analysis is the global standard error and the predetermined criteria selects for the reaction center with the lowest standard error.

67. The method of claim 47, wherein the molecule has one or more measured properties and wherein the characteristic property of the molecule is calculated by summing the contributions from the contributing substituent parts of the molecule plus a contribution comprising a measured property of the molecule multiplied by a weight factor.

68. The method of claim 67, wherein the one or more measured properties of the includes the hydrophobicity of the molecule.

69. The method of claim 67, wherein the measured property weight factor is calculated as a regression coefficient for a multivariate regression analysis calculated for a series of molecules.

70. A system for calculating a characteristic property of a molecule, where the molecule has one or more measured properties and the molecule comprises one or more substituent parts, the system comprising: a processor; and a computer readable medium having computer readable program code means embodied therein for causing the system to calculate a biological characteristic property of a molecule, the computer readable program code means comprising: (1) a computer readable program code means for causing a computer to carry out the step of selecting one or more contributing substituent parts; (2) a computer readable program code means for causing a computer to carry out the step of, for each contributing substituent part, calculating the distance from the substituent part to a reaction center; (3) a computer readable program code means for causing a computer to carry out the step of, for each contributing substituent part, calculating a contribution of the substituent part to a characteristic property of the molecule, where the contribution is equal to a function of the distance of the substituent part to the reaction center multiplied by a weight factor for the substituent part, and the where the function has a functional form that is substantially the same for all substituent parts; and (4) a computer readable program code means for causing a computer to carry out the step of calculating the characteristic property of the molecule by summing the contributions from the contributing substituent parts of the molecule plus a contribution comprising a value of a measured property of the molecule multiplied by a weight factor.

71. A system for calculating a characteristic property of a molecule, where the molecule has one or more measured properties and the molecule comprises one or more substituent parts, the system comprising: a processor; and a computer readable medium having computer readable program code means embodied therein for causing the system to calculate a biological characteristic property of a molecule, the computer readable program code means comprising: (1) a computer readable program code means for causing a computer to carry out the step of denominating one of the substituent parts as a reaction center; (2) a computer readable program code means for causing a computer to carry out the step of, for each substituent part other than the reaction center, calculating the distance from the substituent part to the reaction center; (3) a computer readable program code means for causing a computer to carry out the step of, for each substituent part other than the reaction center, calculating a contribution of the substituent part to the characteristic property of the molecule, where the contribution is equal to the inverse of the square of the distance of the substituent part to the reaction center multiplied by a weight factor for the substituent part, and where the weight factor is calculated as a regression coefficient for a multivariate regression analysis calculated for a series of molecules comprising analogs of the molecule; (4) a computer readable program code means for causing a computer to carry out the step of, for each measured property, calculating the contribution of the measured property, where the contribution is equal to the value of the measured property multiplied by a weight factor, and where the weight factor is calculated as a regression coefficient for a multivariate regression analysis calculated for a series of molecules comprising analogs of the molecule; and (5) a computer readable program code means for causing a computer to carry out the step of, calculating the property of the molecule by summing the contributions from the contributing substituent parts of the molecule plus the contribution or contributions from the one or more measured properties.

72. A system for calculating a chemical characteristic property of a molecule, where the molecule has a hydrophobicity and the molecule comprises one or more substituent parts and the substituent parts are atoms contained in the molecule or groups of connected atoms contained in the molecule, the system comprising: a processor; and a computer readable medium having computer readable program code means embodied therein for causing the system to calculate a biological characteristic property of a molecule, the computer readable program code means comprising: (1) a computer readable program code means for causing a computer to carry out the step of selecting one of the substituent parts as a reaction center; (2) a computer readable program code means for causing a computer to carry out the step of, for each substituent part other than the reaction center, calculating the distance from the substituent part to the reaction center; (3) a computer readable program code means for causing a computer to carry out the step of, for each substituent part other than the reaction center, calculating a contribution of the substituent part to the characteristic property of the molecule, where the contribution is equal to the inverse of the square of the distance of the substituent part to the reaction center multiplied by a weight factor for the substituent part, and where the weight factor is calculated as a regression coefficient for a multivariate regression analysis calculated for a series of molecules comprising analogs of the molecule; (4) a computer readable program code means for causing a computer to carry out the step of calculating the contribution of the hydrophobicity as equal to the value of the hydrophobicity multiplied by a weight factor calculated as a regression coefficient for a multivariate regression analysis calculated for a series of molecules comprising analogs of the molecule; and (5) a computer readable program code means for causing a computer to carry out the step of calculating the characteristic property of the molecule by summing the contributions from the contributing substituent parts of the molecule plus the contribution from the hydrophobicity.

73. A system for calculating a chemical characteristic property of a molecule, where the molecule comprises one or more substituent parts and the chemical characteristic property is selected from the group consisting of pKa, reaction rate constants, equilibrium constants, solubility, ionization potentials, atomization energy, evaporation energy, and bond energy, the system comprising: a processor; and a computer readable medium having computer readable program code means embodied therein for causing the system to calculate a biological characteristic property of a molecule, the computer readable program code means comprising: (1) a computer readable program code means for causing a computer to carry out the step of selecting one or more contributing substituent parts; (2) a computer readable program code means for causing a computer to carry out the step of, for each contributing substituent part, calculating a distance from the substituent part to a reaction center; (3) a computer readable program code means for causing a computer to carry out the step of, for each contributing substituent part, calculating the contribution of the substituent part to the characteristic property of the molecule, where the contribution is equal to a function of the distance of the substituent part to the reaction center multiplied by a weight factor for the substituent part and the function has a functional form that is substantially the same for all substituent parts; and (4) a computer readable program code means for causing a computer to carry out the step of calculating the characteristic property of the molecule by summing the contributions from the contributing substituent parts of the molecule.

74. An article of manufacture comprising a computer useable medium having computer readable program code means embodied therein for causing a computer to calculate a characteristic property of a molecule, where the molecule has one or more measured properties and the molecule comprises one or more substituent parts, the computer readable program code means comprising: (1) a computer readable program code means for causing a computer to carry out the step of selecting one or more contributing substituent parts; (2) a computer readable program code means for causing a computer to carry out the step of, for each contributing substituent part, calculating the distance from the substituent part to a reaction center; (3) a computer readable program code means for causing a computer to carry out the step of, for each contributing substituent part, calculating a contribution of the substituent part to a characteristic property of the molecule, where the contribution is equal to a function of the distance of the substituent part to the reaction center multiplied by a weight factor for the substituent part, and the where the function has a functional form that is substantially the same for all substituent parts; and (4) a computer readable program code means for causing a computer to carry out the step of calculating the characteristic property of the molecule by summing the contributions from the contributing substituent parts of the molecule plus a contribution comprising a value of a measured property of the molecule multiplied by a weight factor.

75. An article of manufacture comprising a computer useable medium having computer readable program code means embodied therein for causing a computer to calculate a characteristic property of a molecule, where the molecule has one or more measured properties and the molecule comprises one or more substituent parts, the computer readable program code means comprising: (1) a computer readable program code means for causing a computer to carry out the step of denominating one of the substituent parts as a reaction center; (2) a computer readable program code means for causing a computer to carry out the step of, for each substituent part other than the reaction center, calculating the distance from the substituent part to the reaction center; (3) a computer readable program code means for causing a computer to carry out the step of, for each substituent part other than the reaction center, calculating a contribution of the substituent part to the characteristic property of the molecule, where the contribution is equal to the inverse of the square of the distance of the substituent part to the reaction center multiplied by a weight factor for the substituent part, and where the weight factor is calculated as a regression coefficient for a multivariate regression analysis calculated for a series of molecules comprising analogs of the molecule; (4) a computer readable program code means for causing a computer to carry out the step of, for each measured property, calculating the contribution of the measured property, where the contribution is equal to the value of the measured property multiplied by a weight factor, and where the weight factor is calculated as a regression coefficient for a multivariate regression analysis calculated for a series of molecules comprising analogs of the molecule; and (5) a computer readable program code means for causing a computer to carry out the step of, calculating the property of the molecule by summing the contributions from the contributing substituent parts of the molecule plus the contribution or contributions from the one or more measured properties.

76. An article of manufacture comprising a computer useable medium having computer readable program code means embodied therein for causing a computer to calculate a chemical characteristic property of a molecule, where the molecule has a hydrophobicity and the molecule comprises one or more substituent parts and the substituent parts are atoms contained in the molecule or groups of connected atoms contained in the molecule, the computer readable program code means comprising: (1) a computer readable program code means for causing a computer to carry out the step of selecting one of the substituent parts as a reaction center; (2) a computer readable program code means for causing a computer to carry out the step of, for each substituent part other than the reaction center, calculating the distance from the substituent part to the reaction center; (3) a computer readable program code means for causing a computer to carry out the step of, for each substituent part other than the reaction center, calculating a contribution of the substituent part to the characteristic property of the molecule, where the contribution is equal to the inverse of the square of the distance of the substituent part to the reaction center multiplied by a weight factor for the substituent part, and where the weight factor is calculated as a regression coefficient for a multivariate regression analysis calculated for a series of molecules comprising analogs of the molecule; (4) a computer readable program, code means for causing a computer to carry out the step of calculating the contribution of the hydrophobicity as equal to the value of the hydrophobicity multiplied by a weight factor calculated as a regression coefficient for a multivariate regression analysis calculated for a series of molecules comprising analogs of the molecule; and (5) a computer readable program code means for causing a computer to carry out the step of calculating the characteristic property of the molecule by summing the contributions from the contributing substituent parts of the molecule plus the contribution from the hydrophobicity.

77. An article of manufacture comprising a computer useable medium having computer readable program code means embodied therein for causing a computer to calculate a chemical characteristic property of a molecule, where the molecule comprises one or more substituent parts and the chemical characteristic property is selected from the group consisting of pKa, reaction rate constants, equilibrium constants, solubility, ionization potentials, atomization energy, evaporation energy, and bond energy, the computer readable program code means comprising: (1) a computer readable program code means for causing a computer to carry out the step of selecting one or more contributing substituent parts; (2) a computer readable program code means for causing a computer to carry out the step of, for each contributing substituent part, calculating a distance from the substituent part to a reaction center; (3) a computer readable program code means for causing a computer to carry out the step of, for each contributing substituent part, calculating the contribution of the substituent part to the characteristic property of the molecule, where the contribution is equal to a function of the distance of the substituent part to the reaction center multiplied by a weight factor for the substituent part and the function has a functional form that is substantially the same for all substituent parts; and (4) a computer readable program code means for causing a computer to carry out the step of calculating the characteristic property of the molecule by summing the contributions from the contributing substituent parts of the molecule.

78. A molecule comprising one or more substituent parts chosen to affect a characteristic property of the molecule, where the effect of the one or more substituent parts is calculated by the method according to claim 1.

79. A molecule comprising one or more substituent parts chosen to affect a characteristic property of the molecule, where the effect of the one or more substituent parts is calculated by the method according to claim 27.

80. A molecule comprising one or more substituent parts chosen to affect a characteristic property of the molecule, where the effect of the one or more substituent parts is calculated by the method according to claim 38.

81. A molecule comprising one or more substituent parts chosen to affect a characteristic property of the molecule, where the effect of the one or more substituent parts is calculated by the method according to claim 47.

82. A molecule synthesized after determining a likely characteristic property of the molecule, where the effect of the characteristic property of the molecule is calculated by the method according to claim 1.

83. A molecule synthesized after determining a likely characteristic property of the molecule, where the effect of the characteristic property of the molecule is calculated by the method according to claim 27.

84. A molecule synthesized after determining a likely characteristic property of the molecule, where the effect of the characteristic property of the molecule is calculated by the method according to claim 38.

85. A molecule synthesized after determining a likely characteristic property of the molecule, where the effect of the characteristic property of the molecule is calculated by the method according to claim 47.