深数据

深数据完整列表

每种化合物的完整数据集

化合物
性质数据
谱学数据
分子
描述符
数据
量子数据

性质数据

常数的热物理化学、热力学、传递性质(34个)

Mol-Instincts样本位置: 点击Mol-In 样本 > “查看我们的数据” > “物理化学数据(常数)”
ChemRTP样本位置: 点击ChemRTP样本 > 点击化合物图像

Code#
编号		 Data Name
数据名称		 Determined by*
方法		 Example &Samples
示例
PC1 Absolute Entropy of Ideal Gas at 298.15 K and 1 bar
298.15 K、1 bar下理想气体绝对熵 		QSQN, QN QSQN Example Mol-In Sample ChemRTP Sample
PC2 Acentric Factor
偏心因子 		QSQN, Gani1, QN QSQN Example Mol-In Sample ChemRTP Sample
PC3 Critical Compressibility Factor
临界压缩因子 		QSQN, Joback2, Gani1, QN QSQN Example Mol-In Sample ChemRTP Sample
PC4 Critical Pressure
临界压力 		QSQN, Joback2, Gani1, QN QSQN Example Mol-In Sample ChemRTP Sample
PC5 Critical Temperature
临界温度 		QSQN, Joback2, Gani1, QN QSQN Example Mol-In Sample ChemRTP Sample
PC6 Critical Volume
临界体积 		QSQN, Joback2, Gani1, QN QSQN Example Mol-In Sample ChemRTP Sample
PC7 Dipole Moment
偶极矩 		Quantum Chemistry QM Example Mol-In Sample
PC8 Electron Affinity
电子亲和势 		QSQN QSQN Example Mol-In Sample
PC9 Enthalpy (Heat) of Formation for Ideal Gas at 298.15 K
298.15 K下理想气体生成焓（热） 		QSQN, Joback2, Gani1, QN QSQN Example Mol-In Sample ChemRTP Sample
PC10 Enthalpy (Heat) of Fusion at Melting Point**
熔点处的熔化焓** 		QSQN, Joback2 QSQN Example Mol-In Sample
PC11 Flash Point
闪点 		QSQN, QN QSQN Example Mol-In Sample ChemRTP Sample
PC12 Gibbs Energy of Formation for Ideal Gas at 298.15 K and 1 bar
298.15 K、1 bar下理想气体吉布斯生成能 		QSQN, Joback2, Gani1 QSQN Example Mol-In Sample
PC13 Heat (Enthalpy) of Vaporization at 298.15 K
298.15 K下汽化热（焓） 		QSQN, QN QSQN Example Mol-In Sample ChemRTP Sample
PC14 Heat (Enthalpy) of Vaporization at Normal Boiling Point
常沸点汽化热（焓） 		QSQN, Joback2, QN QSQN Example Mol-In Sample ChemRTP Sample
PC15 Ionization Potential
电离势 		QSQN QSQN Example Mol-In Sample
PC16 Liquid Density at Normal Boiling Point
常沸点液体密度 		QSQN QSQN Example Mol-In Sample ChemRTP Sample
PC17 Liquid Molar Volume at 298.15 K
298.15 K下液体摩尔体积 		QSQN, Gani1, QN QSQN Example Mol-In Sample ChemRTP Sample
PC18 Lower Flammability Limit Temperature
燃烧下限温度 		QSQN, QN QSQN Example Mol-In Sample ChemRTP Sample
PC19 Lower Flammability Limit Volume Percent
燃烧下限体积百分比 		QSQN, QN QSQN Example Mol-In Sample ChemRTP Sample
PC20 Magnetic Susceptibility
磁化率 		QSQN, QN QSQN Example Mol-In Sample ChemRTP Sample
PC21 Net Standard State Enthalpy (Heat) of Combustion at 298.15 K***
298.15 K和1 bar下净标准态燃烧焓*** 		QSQN, QN QSQN Example Mol-In Sample ChemRTP Sample
PC22 Normal Boiling Point
常沸点 		QSQN, Joback2, Gani1, QN QSQN Example Mol-In Sample ChemRTP Sample
PC23 Parachor
等张比容 		QSQN, QN QSQN Example Mol-In Sample ChemRTP Sample
PC24 Polarizability
极化率 		QSQN, QN QSQN Example Mol-In Sample ChemRTP Sample
PC25 Radius of Gyration
回转半径 		Quantum Chemistry Mol-In Sample
PC26 Refractive Index
折射率 		QSQN, QN QSQN Example Mol-In Sample ChemRTP Sample
PC27 Solubility Parameter at 298.15 K
298.15 K下溶度参数 		QSQN, QN QSQN Example Mol-In Sample ChemRTP Sample
PC28 Standard State Absolute Entropy at 298.15 K and 1 bar
298.15 K、1 bar下标准态绝对熵 		QSQN, QN QSQN Example Mol-In Sample ChemRTP Sample
PC29 Standard State Enthalpy (Heat) of Formation at 298.15 K and 1 bar
298.15 K、1 bar下标准态生成焓（热） 		QSQN, QN QSQN Example Mol-In Sample ChemRTP Sample
PC30 Standard State Gibbs Energy of Formation at 298.15 K and 1 bar
298.15 K、1 bar下标准态吉布斯生成能 		QSQN QSQN Example Mol-In Sample
PC31 Upper Flammability Limit Temperature
燃烧上限温度 		QSQN, QN QSQN Example Mol-In Sample ChemRTP Sample
PC32 Upper Flammability Limit Volume Percent
燃烧上限体积百分比 		QSQN, QN QSQN Example Mol-In Sample ChemRTP Sample
PC33 van der Waals Area
范德华表面积 		Quantum Chemistry Mol-In Sample
PC34 van der Waals Reduced Volume
范德华体积 		Quantum Chemistry Mol-In Sample
*QN 数据来自 ChemRTP，其余数据来自 Mol-Instincts 数据库。
** 仅适用于由 C、H、N、O 和 S 原子组成的化合物。
*** 仅适用于由 C、H、N、O、S、F、Cl、Br 和 I 原子组成的化合物。
1 Constantinou, L.; Gani, R. A New Group Contribution Method for the Estimation of Properties of Pure Compounds. AIChE J. 1994, 40, 1697–1710.
2 Joback, K.G.; Reid, R.C. Estimation of Pure-Component Properties from Group-Contributions. Chem. Eng. Commun. 1987, 57, 233-243.

温度相关的热物理化学、热力学和传递性质（11个）

Mol-Instincts样品位置: 点击Mol-In样品 > “查看我们的数据” > “物理化学数据（温度相关）”

Code#
编号		 Data Name
数据名称		 Determined by*
方法		 Example & Samples
示例
PT1 Heat Capacity of Ideal Gas
理想气体热容 		QSQN, Joback1 QSQN Example Mol-In Sample
PT2 Heat Capacity of Liquid
液体热容		 QSQN, Bondi2 QSQN Example Mol-In Sample
PT3 Heat of Vaporization
汽化热		 QSQN, Watson3 QSQN Example Mol-In Sample
PT4 Liquid Density
液体密度		 QSQN, Rackett4, Gunn-Yamada5 QSQN Example Mol-In Sample
PT5 Second Virial Coefficient
第二维里系数		 QSQN, Mccann6 QSQN Example Mol-In Sample
PT6 Surface Tension
表面张力		 QSQN, Brock-Bird7, Miller8 QSQN Example Mol-In Sample
PT7 Thermal Conductivity of Gas
气相导热系数		 QSQN, Misic-Thodos9, Mod-Eucken10 QSQN Example Mol-In Sample
PT8 Thermal Conductivity of Liquid
液相导热系数		 QSQN, Sato-Riedel11 QSQN Example Mol-In Sample
PT9 Vapor Pressure of Liquid
液体蒸汽压		 QSQN, Riedel12 QSQN Example Mol-In Sample
PT10 Viscosity of Gas
气体粘度		 QSQN, Reichenberg13 QSQN Example Mol-In Sample
PT11 Viscosity of Liquid
液体粘度		 QSQN, Letsou-Stiel14, Joback1, Orrick-Erbar15 QSQN Example Mol-In Sample
*来源Mol-Instincts数据库。
1 Joback, K.G.; Reid, R.C. Estimation of Pure-Component Properties from Group-Contributions. Chem. Eng. Commun. 1987, 57, 233-243.
2 Bondi, A. Estimation of Heat Capacity of Liquids. Ind. Eng. Chem. Fundamen. 1966, 5, 442-449.
3 Watson, K. M. Thermodynamics of the liquid state, Ind. Eng. Chem. 1943, 35, 398-406.
4 Rackett, H. G. Equation of state for saturated liquids, J. Chem. Eng. Data, 1970, 15, 514-517.
5 Gunn, R. D.; Yamada, T. A corresponding states correlation of saturated liquid volumes. AIChE J. 1971, 17, 1341-1345.
6 McCann, D. W.; Danner R. P. Prediction of Second Virial Coefficients of Organic Compounds by a Group Contribution Method, Ind. Eng. Chem. Process Des. Dev. 1984, 23. 529-533.
7 Brock, J. R.; Bird, R. B. Surface Tension and the Principle of Corresponding States, AIChE J. 1955, 1, 174-177.
8 Miller, D. G.; Thodos, G. Correspondence. Reduced Frost-Kalkwarf Vapor Pressure Equation, Ind. Eng. Chem. Fundamen. 1963, 2, 78-80.
9 Misic, D.; Thodos, G. Atmospheric Thermal Conductivities of Gases of Simple Molecular Structure, J. Chem. Eng. Data, 1963, 8, 540-544.
10 Poling, B. E.; Prausnitz, J. M.; O’Connell, J. P. The Properties of Gases and Liquids, 5th Ed., New York, McGraw Hill, 2001; pp10.3.
11 Reid, R.C.; Prausnitz, J. M.; Poling, B. E. The Properties of Gases and Liquids, 4th ed., New York, McGraw-Hill, 1987.
12 Poling, B. E.; Prausnitz, J. M.; O’Connell, J. P. The Properties of Gases and Liquids, 5th Ed., New York, McGraw Hill, 2001; pp 7.9.
13 Reichenberg, D. AIChE J. 1973, 19, 854.; Reichenberg, D. AIChE J. 1975, 21, 181.
14 Letsou, A.; Stiel, L. I. Viscosity of saturated nonpolar liquids at elevated pressures. AIChE J. 1973, 19, 409-411.
15 Reid, R.C.; Prausnitz, J. M.; Poling, B. E. The Properties of Gases and Liquids, 4th ed., New York, McGraw-Hill, 1987; pp 456.

药物特性（13个）

Mol-Instincts样品位置: 点击Mol-In样品 > “查看我们的数据” > “药物数据”
ChemRTP样品位置: 点击ChemRTP样品 > 点击化合物图像 > 查看数据

Code#
编号		 Data Name
数据名称		 Determined by*
方法		 *Samples
示例
PP1 Activity Score for GPCR Ligands
GPCR配体活性		 Bayesian Statistics Based Mol-In Sample
PP2 Activity Score for Ion Channel Modulators
离子通道调节剂活性		 Bayesian Statistics Based Mol-In Sample
PP3 Activity Score for Kinase Inhibitors
激酶抑制剂活性		 Bayesian Statistics Based Mol-In Sample
PP4 Activity Score for Nuclear Receptor Ligands
核受体配体活性		 Bayesian Statistics Based Mol-In Sample
PP5 Drug-Likeness
药物相似性		 Definition Mol-In Sample
PP6 Ghose-Crippen Molar Refractivity
Ghose-Crippen摩尔折射率		 Definition Mol-In Sample
PP7 Ghose-Crippen Octanol-Water Partition Coeff. (logP)
Ghose-Crippen辛醇-水分配系数（logP）		 Definition Mol-In Sample
PP8 Lipinski Alert Index
Lipinski风险指数		 Definition Mol-In Sample
PP9 LogP (Octanol-Water Partition Coefficient)
LogP（辛醇-水分配系数）		 QSQN Mol-In Sample
PP10 LogS (Water Solubility)
LogS（水溶解度）		 QSQN,QN Mol-In Sample ChemRTP Sample
PP11 Moriguchi Octanol-Water Partition Coeff. (logP)
Moriguchi辛醇-水分配系数（logP）		 Definition Mol-In Sample
PP12 Number of Acceptor Atoms for H-bonds (N,O)
氢键受体原子数（N，O）		 Definition Mol-In Sample
PP13 Number of Donor Atoms for H-bonds (N,O)
氢键授体原子数（N，O）		 Definition Mol-In Sample
*QN来源ChemRTP，其余数据来源Mol-Instincts数据库。

IK-Cape（IKC）文件用于过程模拟软件，例如AspenPlus（可下载）

如果您的过程模拟软件内置的性质数据库中没有包含您所需的化合物，只需将此IK-CAPE文件加载到您的软件中即可使用。您可以通过订阅或交付服务，在Mol-Instincts网站上下载IK-CAPE文件。

深度服务交付服务的代码：ICF0

IK-Cape文件样本下载位置：点击Mol-In样本 > “查看我们的数据” > 化合物的2D图像右侧的“保存为IKC”按钮

（重要）所有IK-Cape文件用户的注意事项：在订购之前，请使用Mol-In样本中提供的样本IK-Cape文件进行测试和验证，以确保您的软件中该IK-Cape文件能正常使用。

谱学数据

Mol-Instincts 样品位置：点击 Mol-In 样品 > "查看我们的数据" > "谱学数据"
Code#
编号		 Data Name
数据名称		 Determined by*
方法		 Samples
示例
S1 IR (Infrared) Spectra
IR（红外）光谱		 Quantum Chemistry Mol-In Sample
S2 Downloadable IR (Infrared) JDX file
可下载的红外（IR）JDX文件		 Quantum Chemistry Mol-In Sample
S3 NMR (Nuclear Magnetic Resonance) Spectra
NMR（核磁共振）光谱		 Quantum Chemistry Mol-In Sample
S4 VCD (Vibrational Circular Dichroism) Spectra
VCD（振动圆二色谱）光谱		 Quantum Chemistry Mol-In Sample
*来源Mol-Instincts数据库。

量子数据

量子化学计算数据（60个）

Mol-Instincts 样品位置：点击 Mol-In 样品 > "查看我们的数据" > "量子化学计算数据"

Code#
编号		 Data Name
数据名称		 Determined by*
方法		 Samples
示例
QC1 Number of Atoms
原子数		 Quantum Chemistry Mol-In Sample
QC2 Charge
电荷		 Quantum Chemistry Mol-In Sample
QC3 Spin Multiplicity
自旋多重度		 Quantum Chemistry Mol-In Sample
QC4 Number of Electrons
电子数		 Quantum Chemistry Mol-In Sample
QC5 Number of Alpha Electrons
Alpha电子数		 Quantum Chemistry Mol-In Sample
QC6 Number of Beta Electrons
Beta电子数		 Quantum Chemistry Mol-In Sample
QC7 Number of Basis Functions
基函数目		 Quantum Chemistry Mol-In Sample
QC8 Number of Contracted Shells
收缩壳层数		 Quantum Chemistry Mol-In Sample
QC9 Highest Angular Momentum
最大角动量		 Quantum Chemistry Mol-In Sample
QC10 Largest Degree of Contraction
最大收缩度		 Quantum Chemistry Mol-In Sample
QC11 number of primitive shells
原始壳数		 Quantum Chemistry Mol-In Sample
QC12 Virial Ratio
维里比		 Quantum Chemistry Mol-In Sample
QC13 Total Energy
总能量		 Quantum Chemistry Mol-In Sample
QC14 Atomic Numbers
原子序数		 Quantum Chemistry Mol-In Sample
QC15 Nuclear Charges
核电荷		 Quantum Chemistry Mol-In Sample
QC16 Cartesian Coordinate
笛卡尔坐标		 Quantum Chemistry Mol-In Sample
QC17 Cartesian Gradient
笛卡尔梯度		 Quantum Chemistry Mol-In Sample
QC18 Cartesian Force Constants
笛卡尔力常数		 Quantum Chemistry Mol-In Sample
QC19 Dipole Moment
偶极矩		 Quantum Chemistry Mol-In Sample
QC20 Mulliken Charges
Mulliken电荷		 Quantum Chemistry Mol-In Sample
QC21 Integer Atom Types
整数原子类型		 Quantum Chemistry Available upon request
QC22 MM (Molecular Mechanics) Charges
MM（分子力学）电荷		 Quantum Chemistry Available upon request
QC23 Integer Atomic Weights
整数原子质量		 Quantum Chemistry Available upon request
QC24 Real Atomic Weights
真实原子质量		 Quantum Chemistry Available upon request
QC25 Atom Residue Info
原子残基信息		 Quantum Chemistry Available upon request
QC26 Atom Fragment Info
原子片段信息		 Quantum Chemistry Available upon request
QC27 Atom Residue Num
原子残基编号数		 Quantum Chemistry Available upon request
QC28 Nuclear Spins
核自旋		 Quantum Chemistry Available upon request
QC29 Nuclear ZEFF (Effective Charge)
核ZEFF（有效核电荷）		 Quantum Chemistry Available upon request
QC30 Nuclear QMom (Quadrupole Moment)
核QMom（核四极矩）		 Quantum Chemistry Available upon request
QC31 Nuclear GFac (Magnetic Moment)
核GFac（核磁矩）		 Quantum Chemistry Available upon request
QC32 MicOpt
MicOpt		 Quantum Chemistry Available upon request
QC33 Constraint Structure
约束结构		 Quantum Chemistry Available upon request
QC34 ONIOM Charges
ONIOM电荷		 Quantum Chemistry Available upon request
QC35 ONIOM Spin Multiplicities
ONIOM自旋多重度		 Quantum Chemistry Available upon request
QC36 Atom Layers
原子层		 Quantum Chemistry Available upon request
QC37 Atom Modifiers
原子修饰符		 Quantum Chemistry Available upon request
QC38 Integer Atom Modified Types
整数原子修正类型		 Quantum Chemistry Available upon request
QC39 Link Atoms
链接原子		 Quantum Chemistry Available upon request
QC40 Atom Modified MM (Molecular Mechanics) Charges
MM（分子力学）电荷修正类型		 Quantum Chemistry Available upon request
QC41 Link Distances
链接距离		 Quantum Chemistry Available upon request
QC42 NBond (Formal Number of Bonds)
NBond（键的形式数）		 Quantum Chemistry Available upon request
QC43 IBond Connectivity Information (Integer)
IBond连通性信息（整数）		 Quantum Chemistry Available upon request
QC44 RBond Connectivity Information (Real)
RBond连通性信息（实数）		 Quantum Chemistry Available upon request
QC45 Shell Types
壳类型		 Quantum Chemistry Available upon request
QC46 Number of Primitives Per Shell
每壳层基元数目		 Quantum Chemistry Available upon request
QC47 Shell to Atom Map
壳至原子映射		 Quantum Chemistry Available upon request
QC48 Primitive Exponents
原始指数		 Quantum Chemistry Available upon request
QC49 Contraction Coefficients
收缩系数		 Quantum Chemistry Available upon request
QC50 Contraction Coefficients for P Portion of S=P Shells
P壳层的收缩系数（S=P壳体）		 Quantum Chemistry Available upon request
QC51 Coordinates of Each Shell
壳层		 Quantum Chemistry Available upon request
QC52 Alpha Orbital Energies
Alpha轨道能量		 Quantum Chemistry Available upon request
QC53 Beta Orbital Energies
Beta轨道能量		 Quantum Chemistry Available upon request
QC54 NMR Shielding
核磁共振屏蔽		 Quantum Chemistry Available upon request
QC55 Spin-Rotation Tensors
自旋-转动张量		 Quantum Chemistry Available upon request
QC56 QEq (Charge Equilibration) Coupling Tensors
QEq（电荷平衡）耦合张量		 Quantum Chemistry Available upon request
QC57 Optimization Point: 1 Results for Each Geometry
几何结果优化点		 Quantum Chemistry Available upon request
QC58 Optimization Point: 1 Geometries
几何优化点		 Quantum Chemistry Available upon request
QC59 Optimization Point: 1 Gradient at Each Geometry
几何梯度优化点		 Quantum Chemistry Available upon request
QC60 Optimization Number of Geometries
几何优化数目		 Quantum Chemistry Available upon request
*来源 Mol-Instincts 数据库.

3D可视化、动画和分析（11个）

Mol-Instincts 样品位置：点击 Mol-In 样品 > "查看我们的数据" > "3D 可视化、动画和分析" 。

Code#
编号		 Data Name
数据名称		 Determined by*
方法		 Samples
示例
QP1 Optimized 3D Structure Data
优化后3D结构数据		 Quantum Chemistry Mol-In Sample
QP2 Optimized 3D Structure Image
优化后3D结构图像		 Quantum Chemistry Mol-In Sample
QP3 Optimized 3D Structure Interactive Visualization
优化后3D结构交互显示		 Quantum Chemistry Mol-In Sample
QP4 Optimized 3D Structure Bond Length and Bond Angle Measurement
优化后3D结构键长和键角测量数据		 Quantum Chemistry Mol-In Sample
QP5 Vibrational Frequency Data
振动频率数据		 Quantum Chemistry Mol-In Sample
QP6 Vibrational Frequency 3D Image
振动频率3D图像		 Quantum Chemistry Mol-In Sample
QP7 Vibrational Frequency Interactive Visualization
振动频率交互可视化		 Quantum Chemistry Mol-In Sample
QP8 Vibrational Frequency 3D Animation
振动频率3D动画		 Quantum Chemistry Mol-In Sample
QP9 Molecular Orbitals 2D Image
分子轨道2D图像		 Quantum Chemistry Mol-In Sample
QP10 Molecular Orbitals 3D Image
分子轨道3D图像		 Quantum Chemistry Mol-In Sample
QP11 Molecular Orbitals Interactive Visualization
分子轨道交互式可视化		 Quantum Chemistry Mol-In Sample
*来源 Mol-Instincts 数据库.

量子化学描述符（156个）

Mol-Instincts 样品位置 : 点击 Mol-In Sample > "分子描述符" > "23. 量子化学’’

Code#
编号		 Data Name
数据名称		 Determined by*
方法		 Samples
示例
QD1 No. of Occupied Electronic Levels
占用电子能级		 Quantum Chemistry Mol-In Sample
QD2 No. of Occupied Electronic Levels / No. of Atoms
占用电子能级/原子		 Quantum Chemistry Mol-In Sample
QD3 HOMO-1 Energy
HOMO-1 能量		 Quantum Chemistry Mol-In Sample
QD4 HOMO Energy
HOMO 能量		 Quantum Chemistry Mol-In Sample
QD5 LUMO Energy
LUMO 能量		 Quantum Chemistry Mol-In Sample
QD6 LUMO+1 Energy
LUMO+1 能量		 Quantum Chemistry Mol-In Sample
QD7 HOMO - LUMO Energy Gap
HOMO - LUMO 能隙		 Quantum Chemistry Mol-In Sample
QD8 Min Nucleophilic Reactivity Index (S)
最小亲核反应指数 (S)		 Quantum Chemistry Mol-In Sample
QD9 Max Nucleophilic Reactivity Index (S)
最大亲核反应指数 (S)		 Quantum Chemistry Mol-In Sample
QD10 Average Nucleophilic Reactivity Index (S)
平均亲核反应指数 (S)
 Quantum Chemistry Mol-In Sample
QD11 Min Nucleophilic Reactivity Index (N)
最小亲核反应指数（N）		 Quantum Chemistry Mol-In Sample
QD12 Max Nucleophilic Reactivity Index (N)
最大亲核反应指数（N）		 Quantum Chemistry Mol-In Sample
QD13 Average Nucleophilic Reactivity Index (N)
平均亲核反应指数（N）		 Quantum Chemistry Mol-In Sample
QD14 Min Nucleophilic Reactivity Index (C)
最小亲核反应指数 (C)		 Quantum Chemistry Mol-In Sample
QD15 Max Nucleophilic Reactivity Index (C)
最大亲核反应指数（C）		 Quantum Chemistry Mol-In Sample
QD16 Average Nucleophilic Reactivity Index (C)
平均亲核反应指数 (C)		 Quantum Chemistry Mol-In Sample
QD17 Min Nucleophilic Reactivity Index (O)
最小亲核反应指数（O）		 Quantum Chemistry Mol-In Sample
QD18 Max Nucleophilic Reactivity Index (O)
最大亲核反应指数（O）		 Quantum Chemistry Mol-In Sample
QD19 Average Nucleophilic Reactivity Index (O)
平均亲核反应指数 (O)		 Quantum Chemistry Mol-In Sample
QD20 Min Electrophilic Reactivity Index (S)
最小亲电反应指数（S）		 Quantum Chemistry Mol-In Sample
QD21 Max Electrophilic Reactivity Index (S)
最大亲电反应指数（S）		 Quantum Chemistry Mol-In Sample
QD22 Average Electrophilic Reactivity Index (S)
平均亲电反应指数（S）		 Quantum Chemistry Mol-In Sample
QD23 Min Electrophilic Reactivity Index (N)
最小亲电反应性指数（N）		 Quantum Chemistry Mol-In Sample
QD24 Max Electrophilic Reactivity Index (N)
最大亲电反应性指数（N）		 Quantum Chemistry Mol-In Sample
QD25 Average Electrophilic Reactivity Index (N)
平均亲电反应性指数（N）		 Quantum Chemistry Mol-In Sample
QD26 Min Electrophilic Reactivity Index (C)
最小亲电反应性指数（C）		 Quantum Chemistry Mol-In Sample
QD27 Max Electrophilic Reactivity Index (C)
最大亲电反应指数（C）		 Quantum Chemistry Mol-In Sample
QD28 Average Electrophilic Reactivity Index (C)
平均亲电反应指数 (C)		 Quantum Chemistry Mol-In Sample
QD29 Min Electrophilic Reactivity Index (O)
最小亲电反应指数 (O)		 Quantum Chemistry Mol-In Sample
QD30 Max Electrophilic Reactivity Index (O)
最大亲电反应指数（O）		 Quantum Chemistry Mol-In Sample
QD31 Average Electrophilic Reactivity Index (O)
亲电平均反应指数（O）		 Quantum Chemistry Mol-In Sample
QD32 Min 1-Electron Reactivity Index (S)
最小单电子反应性指数（S）		 Quantum Chemistry Mol-In Sample
QD33 Max 1-Electron Reactivity Index (S)
最大单电子反应性指数（S）		 Quantum Chemistry Mol-In Sample
QD34 Average 1-Electron Reactivity Index (S)
平均单电子反应性指数（S）		 Quantum Chemistry Mol-In Sample
QD35 Min 1-Electron Reactivity Index (N)
最小单电子反应性指数（N）		 Quantum Chemistry Mol-In Sample
QD36 Max 1-Electron Reactivity Index (N)
最大单电子反应性指数（N）		 Quantum Chemistry Mol-In Sample
QD37 Average 1-Electron Reactivity Index (N)
平均单电子反应性指数（N）		 Quantum Chemistry Mol-In Sample
QD38 Min 1-Electron Reactivity Index (C)
最小单电子反应性指数 (C)		 Quantum Chemistry Mol-In Sample
QD39 Max 1-Electron Reactivity Index (C)
最大单电子反应性指数（C）		 Quantum Chemistry Mol-In Sample
QD40 Average 1-Electron Reactivity Index (C)
平均单电子反应性指数 (C)		 Quantum Chemistry Mol-In Sample
QD41 Min 1-Electron Reactivity Index (O)
最小单电子反应性指数 (O)		 Quantum Chemistry Mol-In Sample
QD42 Max 1-Electron Reactivity Index (O)
最大单电子反应性指数（O）		 Quantum Chemistry Mol-In Sample
QD43 Average 1-Electron Reactivity Index (O)
平均单电子反应性指数 (O)		 Quantum Chemistry Mol-In Sample
QD44 Max Net Atomic Charge (S)
最大净原子电荷 (S)		 Quantum Chemistry Mol-In Sample
QD45 Min Net Atomic Charge (S)
最小净原子电荷（S）		 Quantum Chemistry Mol-In Sample
QD46 Max Net Atomic Charge (N)
最大净原子电荷（N）		 Quantum Chemistry Mol-In Sample
QD47 Min Net Atomic Charge (N)
最小净原子电荷 (N)		 Quantum Chemistry Mol-In Sample
QD48 Max Net Atomic Charge (C)
最大净原子电荷 (C)		 Quantum Chemistry Mol-In Sample
QD49 Min Net Atomic Charge (C)
最小净原子电荷 (C)		 Quantum Chemistry Mol-In Sample
QD50 Max Net Atomic Charge (O)
最大净原子电荷 (O)		 Quantum Chemistry Mol-In Sample
QD51 Min Net Atomic Charge (O)
最小净原子电荷 (O)		 Quantum Chemistry Mol-In Sample
QD52 Max Net Atomic Charge (H)
最大净原子电荷 (H)		 Quantum Chemistry Mol-In Sample
QD53 Min Net Atomic Charge (H)
最小净原子电荷 (H)		 Quantum Chemistry Mol-In Sample
QD54 Max Net Atomic Charge
最大净原子电荷		 Quantum Chemistry Mol-In Sample
QD55 Min Net Atomic Charge
最小净原子电荷		 Quantum Chemistry Mol-In Sample
QD56 Total Molecular Dipole
总分子偶极		 Quantum Chemistry Mol-In Sample
QD57 Total Point Charge Comp. (Molecular Dipole)
总点电荷(分子偶极）		 Quantum Chemistry Mol-In Sample
QD58 Total Hybridization Comp. (Molecular Dipole)
总杂化能（分子偶极）		 Quantum Chemistry Mol-In Sample
QD59 Image of The Onsager-Kirkwood Solvation Energy
Onsager-Kirkwood溶解能图片		 Quantum Chemistry Mol-In Sample
QD60 Total Molecular Surface Area
分子表面积		 Quantum Chemistry Mol-In Sample
QD61 Partial Positive Surface Area
部分正表面积		 Quantum Chemistry Mol-In Sample
QD62 Partial Negative Surface Area
部分负表面积		 Quantum Chemistry Mol-In Sample
QD63 Difference in Charged Partial Surface Areas (PPSA1-PNSA1)
带电部分表面积差值(PPSA1-PNSA1)		 Quantum Chemistry Mol-In Sample
QD64 Fractional Partial Positive Surface Area (PPSA-1/TMSA)
分数部分正电表面积（PPSA-1/TMSA）		 Quantum Chemistry Mol-In Sample
QD65 Fractional Partial Negative Surface Area (PNSA-1/TMSA)
分数部分负电表面积（PNSA-1/TMSA）		 Quantum Chemistry Mol-In Sample
QD66 Weighted Partial Positive Surface Area (PPSA1*TMSA/1000)
加权部分正电表面积（PPSA1*TMSA/1000）		 Quantum Chemistry Mol-In Sample
QD67 Weighted Partial Negative Surface Area (PNSA1*TMSA/1000)
加权部分负电表面积（PNSA1*TMSA/1000）		 Quantum Chemistry Mol-In Sample
QD68 Total Charge Weighted Partial Positive Surface Area
总电荷加权部分负电表面积		 Quantum Chemistry Mol-In Sample
QD69 Total Charge Weighted Partial Negative Surface Area
总负电荷加权部分负电表面积		 Quantum Chemistry Mol-In Sample
QD70 Difference in Charged Partial Surface Areas (PPSA2-PNSA2)
带电部分表面积差值(PPSA2-PNSA2)		 Quantum Chemistry Mol-In Sample
QD71 Fractional Total Charge Weighted Partial Positive Surface Area (PPSA-2/TMSA)
分数总电荷加权部分正电表面积（PPSA-2/TMSA）		 Quantum Chemistry Mol-In Sample
QD72 Fractional Total Charge Weighted Partial Negative Surface Area (PNSA-2/TMSA)
分数总电荷加权部分负电表面积（PNSA-2/TMSA）		 Quantum Chemistry Mol-In Sample
QD73 Weighted Total Charge Weighted Partial Positive Surface Area (PPSA2*TMSA/1000)
加权总电荷加权部分正电表面积（PPSA2*TMSA/1000）		 Quantum Chemistry Mol-In Sample
QD74 Weighted Total Charge Weighted Partial Negative Surface Area (PNSA2*TMSA/1000)
加权总电荷加权部分负电表面积（PNSA2*TMSA/1000）		 Quantum Chemistry Mol-In Sample
QD75 Atomic Charge Weighted Partial Positive Surface Area
原子电荷加权部分正电表面积		 Quantum Chemistry Mol-In Sample
QD76 Atomic Charge Weighted Partial Negative Surface Area
原子电荷加权部分负电表面积		 Quantum Chemistry Mol-In Sample
QD77 Difference in Charged Partial Surface Areas (PPSA3-PNSA3)
带电部分表面差值(PPSA3-PNSA3)		 Quantum Chemistry Mol-In Sample
QD78 Fractional Atomic Charge Weighted Partial Positive Surface Area (PPSA-3/TMSA)
分数原子电荷加权部分正电表面积（PPSA-3/TMSA） 		Quantum Chemistry Mol-In Sample
QD79 Fractional Atomic Charge Weighted Partial Negative Surface Area (PNSA-3/TMSA)
分数原子电荷加权部分负电表面积（PNSA-3/TMSA）		 Quantum Chemistry Mol-In Sample
QD80 Weighted Atomic Charge Weighted Partial Positive Surface Area (PPSA3*TMSA/1000)
加权原子电荷加权部分正电表面积（PPSA3*TMSA/1000）		 Quantum Chemistry Mol-In Sample
QD81 Weighted Atomic Charge Weighted Partial Negative Surface Area (PNSA3*TMSA/1000)
加权原子电荷加权部分负电表面积（PNSA3*TMSA/1000）		 Quantum Chemistry Mol-In Sample
QD82 Relative Positive Charge (Most Positive Charge / Total Positive Charge)
相对正电荷（最大正电荷数/总电荷数） 		Quantum Chemistry Mol-In Sample
QD83 Relative Positive Charged Surface Area (Most Positive Surface Area * RPCG)
相对正电荷表面积（最大正电荷表面积* RPCG）		 Quantum Chemistry Mol-In Sample
QD84 Relative Negative Charge (Most Negative Charge / Total Negative Charge)
相对负电荷（最大负电荷数/总电荷数） 		Quantum Chemistry Mol-In Sample
QD85 Relative Negative Charged Surface Area (Most Negative Surface Area * RNCG)
相对负电荷表面积（最大负电荷表面积* RNCG）		 Quantum Chemistry Mol-In Sample
QD86 H-Donors Surface Area
氢授体表面积		 Quantum Chemistry Mol-In Sample
QD87 Fractional H-Donors Surface Area (HDSA/TMSA)
氢授体比表面积（HDSA/TMSA）		 Quantum Chemistry Mol-In Sample
QD88 H-Acceptors Surface Area
氢受体表面积		 Quantum Chemistry Mol-In Sample
QD89 Fractional H-Acceptors Surface Area (HASA/TMSA)
氢受体比表面积（HASA/TMSA）		 Quantum Chemistry Mol-In Sample
QD90 H-Bonding Surface Area
氢键表面积		 Quantum Chemistry Mol-In Sample
QD91 Fractional H-Bonding Surface Area (HBSA/TMSA)
氢键比表面积（HBSA/TMSA）		 Quantum Chemistry Mol-In Sample
QD92 H-Donors Charged Surface Area
带电荷氢授体表面积		 Quantum Chemistry Mol-In Sample
QD93 Fractional H-Donors Charged Surface Area (HDCA/TMSA)
带电荷氢授体比表面积（HDCA/TMSA）		 Quantum Chemistry Mol-In Sample
QD94 H-Acceptors Charged Surface Area
带电荷氢受体表面积		 Quantum Chemistry Mol-In Sample
QD95 Fractional H-Acceptors Charged Surface Area (HACA/TMSA)
带电氢受体比表面积（HACA/TMSA）		 Quantum Chemistry Mol-In Sample
QD96 H-Bonding Charged Surface Area
带电荷氢键表面积		 Quantum Chemistry Mol-In Sample
QD97 Fractional H-Bonding Charged Surface Area (HBCA/TMSA)
带电荷氢键比表面积（HBCA/TMSA）		 Quantum Chemistry Mol-In Sample
QD98 Min(N_H-Acceptor, N_H-Donor)
最小值（N_H-受体，N_H-供体）		 Quantum Chemistry Mol-In Sample
QD99 Count Of H-Acceptor Sites
氢受体位点数		 Quantum Chemistry Mol-In Sample
QD100 Count Of H-Donor Sites
氢授体位点数		 Quantum Chemistry Mol-In Sample
QD101 HA Dependent H-Donors Surface Area-1
HA中氢授体表面积-1		 Quantum Chemistry Mol-In Sample
QD102 HA Dependent H-Donors Surface Area-1/TMSA
HA中氢授体比表面积-1/TMSA		 Quantum Chemistry Mol-In Sample
QD103 HA Dependent H-Donors Surface Area-2
HA中氢授体表面积-2		 Quantum Chemistry Mol-In Sample
QD104 HA Dependent H-Donors Surface Area-2/TMSA
HA中氢授体比表面积-2/TMSA		 Quantum Chemistry Mol-In Sample
QD105 HA Dependent H-Donors Surface Area-2/Sqrt(TMSA)
HA中氢授体表面积-2/Sqrt(TMSA)		 Quantum Chemistry Mol-In Sample
QD106 HA Dependent H-Donors Charged Surface Area-1
HA中带电荷氢授体表面积-1		 Quantum Chemistry Mol-In Sample
QD107 HA Dependent H-Donors Charged Surface Area-1/TMSA
HA中带电荷氢授体比表面积-1/TMSA		 Quantum Chemistry Mol-In Sample
QD108 HA Dependent H-Donors Charged Surface Area-2
HA中带电荷氢授体表面积-2		 Quantum Chemistry Mol-In Sample
QD109 HA Dependent H-Donors Charged Surface Area-2/TMSA
HA中带电荷氢授体比表面积-2/TMSA		 Quantum Chemistry Mol-In Sample
QD110 HA Dependent H-Donors Charged Surface Area-2/Sqrt(TMSA)
HA中带电荷氢授体表面积-2/Sqrt(TMSA)		 Quantum Chemistry Mol-In Sample
QD111 H-Acceptors Surface Area-1
氢受体表面积-1		 Quantum Chemistry Mol-In Sample
QD112 H-Acceptors Surface Area-1/TMSA
氢受体比表面积-1/TMSA		 Quantum Chemistry Mol-In Sample
QD113 H-Acceptors Surface Area-2
氢受体表面积-2		 Quantum Chemistry Mol-In Sample
QD114 H-Acceptors Surface Area-2/TMSA
氢受体比表面积-2/TMSA		 Quantum Chemistry Mol-In Sample
QD115 H-Acceptors Surface Area-2/Sqrt(TMSA)
氢受体表面积-2/Sqrt(TMSA)		 Quantum Chemistry Mol-In Sample
QD116 H-Acceptors Charged Surface Area-1
带电荷氢受体表面积-1		 Quantum Chemistry Mol-In Sample
QD117 H-Acceptors Charged Surface Area-1/TMSA
带电荷氢受体比表面积-1/TMSA		 Quantum Chemistry Mol-In Sample
QD118 H-Acceptors Charged Surface Area-2
带电荷氢受体表面积-2		 Quantum Chemistry Mol-In Sample
QD119 H-Acceptors Charged Surface Area-2/TMSA
带电荷氢受体比表面积-2/TMSA		 Quantum Chemistry Mol-In Sample
QD120 H-Acceptors Charged Surface Area-2/Sqrt(TMSA)
带电荷氢受体表面积-2/Sqrt(TMSA)		 Quantum Chemistry Mol-In Sample
QD121 Min Atomic Orbital Electronic Population
最小原子轨道电子群		 Quantum Chemistry Mol-In Sample
QD122 Max Atomic Orbital Electronic Population
最大原子轨道电子群		 Quantum Chemistry Mol-In Sample
QD123 Max Bond Order (Sigma-Sigma)
最大键级(Sigma-Sigma)		 Quantum Chemistry Mol-In Sample
QD124 Max Bond Order (Pi-Pi)
最大键级(Pi-Pi)		 Quantum Chemistry Mol-In Sample
QD125 Max Bond Order (Sigma-Pi)
最大键级(Sigma-Pi)		 Quantum Chemistry Mol-In Sample
QD126 Min Valency (S)
最小化合价 (S)		 Quantum Chemistry Mol-In Sample
QD127 Max Valency (S)
最大化合价 (S)		 Quantum Chemistry Mol-In Sample
QD128 Average Valency (S)
平均化合价 (S)		 Quantum Chemistry Mol-In Sample
QD129 Min (>0.1) Bond Order (S)
最小 (>0.1)键级 (S)		 Quantum Chemistry Mol-In Sample
QD130 Max Bond Order (S)
最大键级 (S)		 Quantum Chemistry Mol-In Sample
QD131 Average Bond Order (S)
平均键级 (S)		 Quantum Chemistry Mol-In Sample
QD132 Min Valency (N)
最小化合价 (N)		 Quantum Chemistry Mol-In Sample
QD133 Max Valency (N)
最大化合价 (N)		 Quantum Chemistry Mol-In Sample
QD134 Average Valency (N)
平均化合价 (N)		 Quantum Chemistry Mol-In Sample
QD135 Min (>0.1) Bond Order (N)
最小 (>0.1)键级 (N)		 Quantum Chemistry Mol-In Sample
QD136 Max Bond Order (N)
最大键级 (N)		 Quantum Chemistry Mol-In Sample
QD137 Average Bond Order (N)
平均键级 (N)		 Quantum Chemistry Mol-In Sample
QD138 Min Valency (C)
最小化合价 (C)		 Quantum Chemistry Mol-In Sample
QD139 Max Valency (C)
最大化合价 (C)		 Quantum Chemistry Mol-In Sample
QD140 Average Valency (C)
平均化合价 (C)		 Quantum Chemistry Mol-In Sample
QD141 Min (>0.1) Bond Order (C)
最小键级 (C)		 Quantum Chemistry Mol-In Sample
QD142 Max Bond Order (C)
最大键级 (C)		 Quantum Chemistry Mol-In Sample
QD143 Average Bond Order (C)
平均键级 (C)		 Quantum Chemistry Mol-In Sample
QD144 Min Valency (O)
最小化合价 (O)		 Quantum Chemistry Mol-In Sample
QD145 Max Valency (O)
最大化合价 (O)		 Quantum Chemistry Mol-In Sample
QD146 Average Valency (O)
平均化合价 (O)		 Quantum Chemistry Mol-In Sample
QD147 Min (>0.1) Bond Order (O)
最小键级 (O)		 Quantum Chemistry Mol-In Sample
QD148 Max Bond Order (O)
最大键级 (O)		 Quantum Chemistry Mol-In Sample
QD149 Average Bond Order (O)
平均键级 (O)		 Quantum Chemistry Mol-In Sample
QD150 Min Valency (H)
最小化合价 (H)		 Quantum Chemistry Mol-In Sample
QD151 Max Valency (H)
最大化合价 (H)		 Quantum Chemistry Mol-In Sample
QD152 Average Valency (H)
平均键级 (H)
平均化合价 (H)		 Quantum Chemistry Mol-In Sample
QD153 Min (>0.1) Bond Order (H)
最小键级 (H)		 Quantum Chemistry Mol-In Sample
QD154 Max Bond Order (H)
最大键级 (H)		 Quantum Chemistry Mol-In Sample
QD155 Average Bond Order (H)
平均键级 (H)		 Quantum Chemistry Mol-In Sample
QD156 Full Molecular Orbitals Energies (HOMO, HOMO-1, HOMO-2…, LUMO, LUMO+1, LUMO+2…, etc.)
全分子轨道能量（HOMO、HOMO-1、HOMO-2......、LUMO、LUMO+1、LUMO+2......等） 		Quantum Chemistry Available upon request
*来源 Mol-Instincts 数据库.

静电描述符（65个）

Mol-Instincts 样品位置 : 点击 Mol-In Sample > "分子描述符" > "24. 静电描述符’’

Code#
编号		 Data Name
数据名称		 Determined by*
方法		 Samples
示例
QE1 Max Partial Charge (S)
最大部分电荷 (S)		 Quantum Chemistry Mol-In Sample
QE2 Min Partial Charge (S)
最小部分电荷 (S)		 Quantum Chemistry Mol-In Sample
QE3 Max Partial Charge (C)
最大部分电荷 (C)		 Quantum Chemistry Mol-In Sample
QE4 Min Partial Charge (C)
最小部分电荷 (C)		 Quantum Chemistry Mol-In Sample
QE5 Max Partial Charge (N)
最大部分电荷 (N)		 Quantum Chemistry Mol-In Sample
QE6 Min Partial Charge (N)
最小部分电荷 (N)		 Quantum Chemistry Mol-In Sample
QE7 Max Partial Charge (O)
最大部分电荷 (O)		 Quantum Chemistry Mol-In Sample
QE8 Min Partial Charge (O)
最小部分电荷 (O)		 Quantum Chemistry Mol-In Sample
QE9 Max Partial Charge (H)
最大部分电荷 (H)		 Quantum Chemistry Mol-In Sample
QE10 Min Partial Charge (H)
最小部分电荷 (H)		 Quantum Chemistry Mol-In Sample
QE11 Max Partial Charge
最大部分电荷		 Quantum Chemistry Mol-In Sample
QE12 Min Partial Charge
最小部分电荷		 Quantum Chemistry Mol-In Sample
QE13 Polarity Parameter
极性参数		 Quantum Chemistry Mol-In Sample
QE14 Polarity Parameter/Square Distance
极性参数/平方距离		 Quantum Chemistry Mol-In Sample
QE15 Topographic Electronic Index (All Pairs)
拓扑电子指数（全部配对）		 Quantum Chemistry Mol-In Sample
QE16 Topographic Electronic Index (All Bonds)
拓扑电子指数（全部键）		 Quantum Chemistry Mol-In Sample
QE17 Total Molecular Surface Area
分子总表面积		 Quantum Chemistry Mol-In Sample
QE18 Partial Positive Surface Area
正电荷原子表面积		 Quantum Chemistry Mol-In Sample
QE19 Partial Negative Surface Area
负电荷原子表面积		 Quantum Chemistry Mol-In Sample
QE20 Difference in Charged Partial Surface Areas (PPSA1-PNSA1)
正负电荷原子表面差值(PPSA1-PNSA1)		 Quantum Chemistry Mol-In Sample
QE21 Fractional Partial Positive Surface Area (PPSA-1/TMSA)
分数部分正电表面积（PPSA-1/TMSA）		 Quantum Chemistry Mol-In Sample
QE22 Fractional Partial Negative Surface Area (PNSA-1/TMSA)
分数部分负电表面积（PNSA-1/TMSA）		 Quantum Chemistry Mol-In Sample
QE23 Weighted Partial Positive Surface Area (PPSA1*TMSA/1000)
加权部分正电表面积（PPSA1*TMSA/1000）		 Quantum Chemistry Mol-In Sample
QE24 Weighted Partial Negative Surface Area (PNSA1*TMSA/1000)
加权部分负电表面积（PNSA1*TMSA/1000）		 Quantum Chemistry Mol-In Sample
QE25 Total Charge Weighted Partial Positive Surface Area
总电荷原子加权部分正电表面积		 Quantum Chemistry Mol-In Sample
QE26 Total Charge Weighted Partial Negative Surface Area
总电荷加权部分负电表面积		 Quantum Chemistry Mol-In Sample
QE27 Difference In Charged Partial Surface Areas (PPSA2-PNSA2)
正负电荷原子表面积差值(正电荷原子表面积2-负电荷原子表面积2) 		Quantum Chemistry Mol-In Sample
QE28 Fractional Total Charge Weighted Partial Positive Surface Area (PPSA-2/TMSA)
分数总电荷加权部分正电表面积（PPSA-2/TMSA）		 Quantum Chemistry Mol-In Sample
QE29 Fractional Total Charge Weighted Partial Negative Surface Area (PNSA-2/TMSA)
分数总电荷加权部分负电表面积（PNSA-2/TMSA）		 Quantum Chemistry Mol-In Sample
QE30 Weighted Total Charge Weighted Partial Positive Surface Area (PPSA2*TMSA/1000)
加权总电荷加权部分正电表面积（PPSA2*TMSA/1000）		 Quantum Chemistry Mol-In Sample
QE31 Weighted Total Charge Weighted Partial Negative Surface Area (PNSA2*TMSA/1000)
加权总电荷加权部分负电表面积（PNSA2*TMSA/1000） 		Quantum Chemistry Mol-In Sample
QE32 Atomic Charge Weighted Partial Positive Surface Area
原子正电荷加权部分带电表面积 		Quantum Chemistry Mol-In Sample
QE33 Atomic Charge Weighted Partial Negative Surface Area
原子负电荷加权表面积 		Quantum Chemistry Mol-In Sample
QE34 Difference in Charged Partial Surface Areas (PPSA3-PNSA3)
正负电荷原子表面积差值(PPSA3-PNSA3) 		Quantum Chemistry Mol-In Sample
QE35 Fractional Atomic Charge Weighted Partial Positive Surface Area (PPSA-3/TMSA)
正电荷原子比表面积（PPSA-3/TMSA） 		Quantum Chemistry Mol-In Sample
QE36 Fractional Atomic Charge Weighted Partial Negative Surface Area (PNSA-3/TMSA)
分数原子电荷加权负电表面积（PNSA-3/TMSA） 		Quantum Chemistry Mol-In Sample
QE37 Weighted Atomic Charge Weighted Partial Positive Surface Area (PPSA3*TMSA/1000)
加权原子电荷加权表面积（PPSA3*TMSA/1000） 		Quantum Chemistry Mol-In Sample
QE38 Weighted Atomic Charge Weighted Partial Negative Surface Area (PNSA3*TMSA/1000)
加权原子电荷加权表面积（PNSA3*TMSA/1000） 		Quantum Chemistry Mol-In Sample
QE39 Relative Positive Charge (Most Positive Charge / Total Positive Charge)
相对正电荷（最大正电荷数/总电荷数） 		Quantum Chemistry Mol-In Sample
QE40 Relative Positive Charged Surface Area (Most Positive Surface Area * RPCG)
相对正电表面积（最大正电荷表面积* RPCG） 		Quantum Chemistry Mol-In Sample
QE41 Relative Negative Charge (Most Negative Charge / Total Negative Charge)
相对负电荷（最大负电荷数/总电荷数） 		Quantum Chemistry Mol-In Sample
QE42 Relative Negative Charged Surface Area (Most Negative Surface Area * RNCG)
相对负电表面积（最大负电荷表面积* RNCG） 		Quantum Chemistry Mol-In Sample
QE43 Min(N_H-Acceptor, N_H-Donor)
最小值（N_H-受体，N_H-供体） 		Quantum Chemistry Mol-In Sample
QE44 Count of H-Acceptor Sites
氢受体位点数 		Quantum Chemistry Mol-In Sample
QE45 Count of H-Donor Sites
氢授体位点数 		Quantum Chemistry Mol-In Sample
QE46 HA Dependent H-Donors Surface Area-1
HA中氢授体表面积-1 		Quantum Chemistry Mol-In Sample
QE47 HA Dependent H-Donors Surface Area-1/TMSA
HA中氢授体表面积-1/TMSA 		Quantum Chemistry Mol-In Sample
QE48 HA Dependent H-Donors Surface Area-2
HA中氢授体表面积-2 		Quantum Chemistry Mol-In Sample
QE49 HA Dependent H-Donors Surface Area-2/TMSA
HA中氢授体比表面积-2/TMSA 		Quantum Chemistry Mol-In Sample
QE50 HA Dependent H-Donors Surface Area-2/Sqrt(TMSA)
HA中氢授体表面积-2/Sqrt(TMSA) 		Quantum Chemistry Mol-In Sample
QE51 HA Dependent H-Donors Charged Surface Area-1
HA中带电氢授体表面积-1 		Quantum Chemistry Mol-In Sample
QE52 HA Dependent H-Donors Charged Surface Area-1/TMSA
HA中带电氢授体比表面积-1/TMSA 		Quantum Chemistry Mol-In Sample
QE53 HA Dependent H-Donors Charged Surface Area-2
HA中带电氢授体表面积-2 		Quantum Chemistry Mol-In Sample
QE54 HA Dependent H-Donors Charged Surface Area-2/TMSA
HA中带电氢授体比表面积-2/TMSA 		Quantum Chemistry Mol-In Sample
QE55 HA Dependent H-Donors Charged Surface Area-2/Sqrt(TMSA)
HA中带电氢授体表面积-2/Sqrt(TMSA) 		Quantum Chemistry Mol-In Sample
QE56 H-Acceptors Surface Area-1
氢受体表面积-1 		Quantum Chemistry Mol-In Sample
QE57 H-Acceptors Surface Area-1/TMSA
氢受体比表面积-1/TMSA 		Quantum Chemistry Mol-In Sample
QE58 H-Acceptors Surface Area-2
氢受体表面积-2 		Quantum Chemistry Mol-In Sample
QE59 H-Acceptors Surface Area-2/TMSA
氢受体表面积-2/TMSA 		Quantum Chemistry Mol-In Sample
QE60 H-Acceptors Surface Area-2/Sqrt(TMSA)
氢受体表面积-2/Sqrt(TMSA) 		Quantum Chemistry Mol-In Sample
QE61 H-Acceptors Charged Surface Area-1
氢受体带电表面积-1 		Quantum Chemistry Mol-In Sample
QE62 H-Acceptors Charged Surface Area-1/TMSA
氢受体带电表面积-1/TMSA 		Quantum Chemistry Mol-In Sample
QE63 H-Acceptors Charged Surface Area-2
氢受体带电表面积-2 		Quantum Chemistry Mol-In Sample
QE64 H-Acceptors Charged Surface Area-2/TMSA
氢受体带电比表面积-2 		Quantum Chemistry Mol-In Sample
QE65 H-Acceptors Charged Surface Area-2/Sqrt(TMSA)
氢受体带电表面积-2/Sqrt(TMSA) 		Quantum Chemistry Mol-In Sample
*来源 Mol-Instincts 数据库.

分子描述符数据

结构组成描述符（58个）

Mol-Instincts 样本位置 : 点击 Mol-In Sample > "分子描述符" > "1. 构造描述符"

Code#
编号 		Data Name
数据名称 		Determined by*
方法 		Samples
示例
MCD1 Number of Atoms
原子数量 		Definition Mol-In Sample
MCD2 Relative Number of C Atoms
C原子相对数量 		Definition Mol-In Sample
MCD3 Relative Number of H Atoms
H原子相对数量 		Definition Mol-In Sample
MCD4 Relative Number of O Atoms
O原子相对数量 		Definition Mol-In Sample
MCD5 Relative Number of N Atoms
N原子相对数量 		Definition Mol-In Sample
MCD6 Relative Number of S Atoms
S原子相对数量 		Definition Mol-In Sample
MCD7 Number of Single Bonds
单键数量 		Definition Mol-In Sample
MCD8 Relative Number of Single Bonds
单键相对数量 		Definition Mol-In Sample
MCD9 Relative Number of Double Bonds
双键相对数量 		Definition Mol-In Sample
MCD10 Relative Number of Triple Bonds
三键相对数量 		Definition Mol-In Sample
MCD11 Number of Aromatic Bonds
芳香键数量		 Definition Mol-In Sample
MCD12 Relative Number of Aromatic Bonds
芳香键相对数量		 Definition Mol-In Sample
MCD13 Relative Number of Rings
环相对数量		 Definition Mol-In Sample
MCD14 Relative Number of Benzene Rings
苯环相对数量		 Definition Mol-In Sample
MCD15 Molecular Weight
分子量		 Definition Mol-In Sample
MCD16 Relative Molecular Weight
相对分子量		 Definition Mol-In Sample
MCD17 Gravitation Index (All Bonds)
引力指数（全部键）		 Definition Mol-In Sample
MCD18 Gravitation Index (All Pairs)
引力指数（全部配对）		 Definition Mol-In Sample
MCD19 Cubic Root of Gravitation Index (All Bonds)
引力指数立方根（全部键）		 Definition Mol-In Sample
MCD20 Cubic Root of Gravitation Index (All Pairs)
引力指数的立方根（全部配对）		 Definition Mol-In Sample
MCD21 Average Molecular Weight
平均分子量		 Definition Mol-In Sample
MCD22 Sum of Atomic Van Der Waals Volumes (Scaled on Carbon Atom)
原子范德华体积之和（以碳原子为标准）		 Definition Mol-In Sample
MCD23 Sum of Atomic Sanderson Electronegativities (Scaled on Carbon Atom)
原子桑德森电负性之和（以碳原子为标准）		 Definition Mol-In Sample
MCD24 Sum of Atomic Polarizabilities (Scaled on Carbon Atom)
原子极化率之和（以碳原子为标准）		 Definition Mol-In Sample
MCD25 Sum of Kier-Hall Electrotopological States
Kier-Hall电子拓扑状态之和		 Definition Mol-In Sample
MCD26 Mean Atomic Van Der Waals Volume (Scaled on Carbon Atom)
平均原子范德华体积（以碳原子为标准）		 Definition Mol-In Sample
MCD27 Mean Atomic Sanderson Electronegativity (Scaled on Carbon Atom)
平均原子桑德森电负性（以碳原子为标准）		 Definition Mol-In Sample
MCD28 Mean Atomic Polarizability (Scaled on Carbon Atom)
平均原子极化率（以碳原子为标准）		 Definition Mol-In Sample
MCD29 Mean Electrotopological State
平均电子拓扑状态		 Definition Mol-In Sample
MCD30 Number of Non-H Atoms
非氢原子数量		 Definition Mol-In Sample
MCD31 Number of Bonds
键数量		 Definition Mol-In Sample
MCD32 Number of Non-H Bonds
非氢键数量		 Definition Mol-In Sample
MCD33 Number of Multiple Bonds
多键数量		 Definition Mol-In Sample
MCD34 Sum of Conventional Bond Orders (H-Depleted)
常规键序之和（去除氢原子）		 Definition Mol-In Sample
MCD35 Aromatic Ratio
芳香比率		 Definition Mol-In Sample
MCD36 Number of Rings
环数量 		Definition Mol-In Sample
MCD37 Number of Circuits
回路数量 		Definition Mol-In Sample
MCD38 Number of Rotatable Bonds
可转动键数量 		Definition Mol-In Sample
MCD39 Rotatable Bond Fraction
可转动键占比 		Definition Mol-In Sample
MCD40 Number of Double Bonds
双键数量 		Definition Mol-In Sample
MCD41 Number of Triple Bonds
三键数量 		Definition Mol-In Sample
MCD42 Number of Conjugated Bonds
共轭键数量 		Definition Mol-In Sample
MCD43 Number of Hydrogen Atoms
氢原子数量 		Definition Mol-In Sample
MCD44 Number of Carbon Atoms
碳原子数量 		Definition Mol-In Sample
MCD45 Number of Nitrogen Atoms
氮原子数量 		Definition Mol-In Sample
MCD46 Number of Oxygen Atoms
氧原子数量 		Definition Mol-In Sample
MCD47 Number of Sulfur Atoms
硫原子数量 		Definition Mol-In Sample
MCD48 Number of 3-Membered Rings
三元环数量 		Definition Mol-In Sample
MCD49 Number of 4-Membered Rings
四元环数量 		Definition Mol-In Sample
MCD50 Number of 5-Membered Rings
五元环数量 		Definition Mol-In Sample
MCD51 Number of 6-Membered Rings
六元环数量 		Definition Mol-In Sample
MCD52 Number of 7-Membered Rings
七元环数量 		Definition Mol-In Sample
MCD53 Number of 8-Membered Rings
八元环数量 		Definition Mol-In Sample
MCD54 Number of 9-Membered Rings
九元环数量 		Definition Mol-In Sample
MCD55 Number of 10-Membered Rings
十元环数量 		Definition Mol-In Sample
MCD56 Number of 11-Membered Rings
十一元环数量 		Definition Mol-In Sample
MCD57 Number of 12-Membered Rings
十二元环数量 		Definition Mol-In Sample
MCD58 Number of Benzene-Like Rings
类苯环环数量 		Definition Mol-In Sample
*来源 Mol-Instincts 数据库.

拓扑描述符（114个）

Mol-Instincts 样本位置 : 点击 Mol-In Sample >‘’查看我们的数据’’>"分子描述符" > "2. 拓扑描述符"

Code#
编号 		Data Name
数据名称 		Determined by*
方法 		Samples
示例
MTD1 Kier Molecular Flexibility Index
Kier分子柔性指数 		Definition Mol-In Sample
MTD2 Average Information Content (Order 0)
平均信息量（0阶） 		Definition Mol-In Sample
MTD3 Average Information Content (Order 1)
平均信息量（1阶） 		Definition Mol-In Sample
MTD4 Average Information Content (Order 2)
平均信息量（2阶） 		Definition Mol-In Sample
MTD5 Information Content (Order 0)
信息量（0阶） 		Definition Mol-In Sample
MTD6 Information Content (Order 1)
信息量（1阶） 		Definition Mol-In Sample
MTD7 Information Content (Order 2)
信息量（2阶） 		Definition Mol-In Sample
MTD8 Average Structural Information Content (Order 0)
平均结构信息量（0阶） 		Definition Mol-In Sample
MTD9 Average Structural Information Content (Order 1)
平均结构信息量（1阶） 		Definition Mol-In Sample
MTD10 Average Structural Information Content (Order 2)
平均结构信息量（2阶） 		Definition Mol-In Sample
MTD11 Structural Information Content (Order 0)
结构信息量（0阶） 		Definition Mol-In Sample
MTD12 Structural Information Content (Order 1)
结构信息量（1阶） 		Definition Mol-In Sample
MTD13 Structural Information Content (Order 2)
结构信息量（2阶） 		Definition Mol-In Sample
MTD14 Average Complementary Information Content (Order 0)
平均互补信息量（0阶） 		Definition Mol-In Sample
MTD15 Average Complementary Information Content (Order 1)
平均互补信息量（1阶） 		Definition Mol-In Sample
MTD16 Average Complementary Information Content (Order 2)
平均互补信息量（2阶） 		Definition Mol-In Sample
MTD17 Complementary Information Content (Order 0)
互补信息量（0阶） 		Definition Mol-In Sample
MTD18 Complementary Information Content (Order 1)
互补信息量（1阶） 		Definition Mol-In Sample
MTD19 Complementary Information Content (Order 2)
互补信息量（2阶） 		Definition Mol-In Sample
MTD20 Average Bonding Information Content (Order 0)
平均键合信息量（0阶） 		Definition Mol-In Sample
MTD21 Average Bonding Information Content (Order 1)
平均键合信息量（1阶） 		Definition Mol-In Sample
MTD22 Average Bonding Information Content (Order 2)
平均键合信息量（2阶） 		Definition Mol-In Sample
MTD23 Bonding Information Content (Order 0)
键合信息量（0阶） 		Definition Mol-In Sample
MTD24 Bonding Information Content (Order 1)
键合信息量（1阶） 		Definition Mol-In Sample
MTD25 Bonding Information Content (Order 2)
键合信息量（2阶） 		Definition Mol-In Sample
MTD26 Balaban Index
Balaban指数		 Definition Mol-In Sample
MTD27 First Zagreb Index M1
一阶Zagreb指数 M1		 Definition Mol-In Sample
MTD28 First Zagreb Index by Valence Vertex Degrees
一阶Zagreb指数（根据价态顶点度数）		 Definition Mol-In Sample
MTD29 Second Zagreb Index M2
二阶Zagreb指数 M2		 Definition Mol-In Sample
MTD30 Second Zagreb Index by Valence Vertex Degrees
二阶Zagreb指数（根据价态顶点度数）		 Definition Mol-In Sample
MTD31 Quadratic Index
二次指数		 Definition Mol-In Sample
MTD32 Narumi Simple Topological Index (Log S)
Narumi简单拓扑指数（Log S）		 Definition Mol-In Sample
MTD33 Narumi Harmonic Topological Index (H)
Narumi谐波拓扑指数（H）		 Definition Mol-In Sample
MTD34 Narumi Geometric Topological Index (G)
Narumi几何拓扑指数（G）		 Definition Mol-In Sample
MTD35 Total Structure Connectivity Index
总体结构连通性指数		 Definition Mol-In Sample
MTD36 Pogliani Index
Pogliani指数		 Definition Mol-In Sample
MTD37 Ramification Index
分枝索引		 Definition Mol-In Sample
MTD38 Polarity Number
极性数		 Definition Mol-In Sample
MTD39 Log of Product of Row Sums (PRS Index)
行求和乘积的对数（PRS指数）		 Definition Mol-In Sample
MTD40 Average Vertex Distance Degree
平均顶点距离度数		 Definition Mol-In Sample
MTD41 Mean Square Distance Index (Balaban)
均方距离指数（Balaban）		 Definition Mol-In Sample
MTD42 Schultz Molecular Topological Index
Schultz分子拓扑指数		 Definition Mol-In Sample
MTD43 Schultz Molecular Topological Index by Valence Vertex Degrees
Schultz分子拓扑指数（根据价态顶点度数）		 Definition Mol-In Sample
MTD44 Gutman Molecular Topological Index
Gutman分子拓扑指数		 Definition Mol-In Sample
MTD45 Gutman Molecular Topological Index by Valence Vertex Degrees
Gutman分子拓扑指数（根据价态顶点度数）		 Definition Mol-In Sample
MTD46 Xu Index
Xu指数		 Definition Mol-In Sample
MTD47 Superpendentic Index
Superpendentic指数		 Definition Mol-In Sample
MTD48 Wiener W Index
Wiener W指数		 Definition Mol-In Sample
MTD49 Mean Wiener Index
平均Wiener指数		 Definition Mol-In Sample
MTD50 Harary H Index
Harary H指数		 Definition Mol-In Sample
MTD51 Square Reciprocal Distance Sum Index
平方倒数距离和指数 		Definition Mol-In Sample
MTD52 Quasi-Wiener Index
Quasi-Wiener指数 		Definition Mol-In Sample
MTD53 First Mohar Index TI1
一阶Mohar指数 TI1 		Definition Mol-In Sample
MTD54 Second Mohar Index TI2
二阶Mohar指数 TI2 		Definition Mol-In Sample
MTD55 Spanning Tree Number (Log)
生成树数（对数） 		Definition Mol-In Sample
MTD56 Hyper-Distance-Path Index
超距路径指数 		Definition Mol-In Sample
MTD57 Reciprocal Hyper-Distance-Path Index
倒数超距路径指数 		Definition Mol-In Sample
MTD58 Detour Index
绕行指数 		Definition Mol-In Sample
MTD59 Hyper-Detour Index
超绕行指数 		Definition Mol-In Sample
MTD60 Reciprocal Hyper-Detour Index
倒数超绕行指数 		Definition Mol-In Sample
MTD61 Distance/Detour Index
距离/绕行指数 		Definition Mol-In Sample
MTD62 All-Path Wiener Index
全路径Wiener指数 		Definition Mol-In Sample
MTD63 Wiener-Type Index (Barysz Distance Matrix)
Wiener型指数（Barysz距离矩阵） 		Definition Mol-In Sample
MTD64 Wiener-Type Index (Mass Weighted Distance Matrix)
Wiener型指数（质量加权距离矩阵） 		Definition Mol-In Sample
MTD65 Wiener-Type Index (Van Der Waals Weighted Distantce Matrix)
Wiener型指数（范德华体积加权距离矩阵） 		Definition Mol-In Sample
MTD66 Wiener-Type Index (Electronegativity Weighted Distance Matrix)
Wiener型指数（电负性加权距离矩阵） 		Definition Mol-In Sample
MTD67 Wiener-Type Index (Polarizability Weighted Distance Matrix)
Wiener型指数（极化率加权距离矩阵） 		Definition Mol-In Sample
MTD68 Balaban Distance Connectivity Index
Balaban距离连通性指数 		Definition Mol-In Sample
MTD69 Balaban-Type Index (Barysz Distance Matrix)
Balaban型指数（Barysz距离矩阵） 		Definition Mol-In Sample
MTD70 Balaban-Type Index (Mass Weighted Distance Matrix)
Balaban型指数（质量加权距离矩阵） 		Definition Mol-In Sample
MTD71 Balaban-Type Index (Van Der Waals Weighted Distantce Matrix)
Balaban型指数（范德华体积加权距离矩阵） 		Definition Mol-In Sample
MTD72 Balaban-Type Index (Electronegativity Weighted Distance Matrix)
Balaban型指数（电负性加权距离矩阵） 		Definition Mol-In Sample
MTD73 Balaban-Type Index (Polarizability Weighted Distance Matrix)
Balaban型指数（极化率加权距离矩阵） 		Definition Mol-In Sample
MTD74 Maximal Electrotopological Negative Variation
最大电子拓扑负向变化 		Definition Mol-In Sample
MTD75 Maximal Electrotopological Positive Variation
最大电子拓扑正向变化 		Definition Mol-In Sample
MTD76 Molecular Electrotopological Variation
分子电子拓扑变化 		Definition Mol-In Sample
MTD77 Elctrotopological State Topological Parameter
电子拓扑状态拓扑参数 		Definition Mol-In Sample
MTD78 Kier Symmetry Index
Kier对称指数 		Definition Mol-In Sample
MTD79 Kier Alpha-Modified Shape Index M1
Kier Alpha-Modified形状指数 M1 		Definition Mol-In Sample
MTD80 Kier Alpha-Modified Shape Index M2
Kier Alpha-Modified形状指数 M2 		Definition Mol-In Sample
MTD81 Kier Alpha-Modified Shape Index M3
Kier Alpha-Modified形状指数 M3 		Definition Mol-In Sample
MTD82 Kier Benzene-Likeliness Index
Kier苯类似指数 		Definition Mol-In Sample
MTD83 Path/Walk Shape Index M2
路径/移动形状指数 M2 		Definition Mol-In Sample
MTD84 Path/Walk Shape Index M3
路径/移动形状指数 M3 		Definition Mol-In Sample
MTD85 Path/Walk Shape Index M4
路径/移动形状指数 M4 		Definition Mol-In Sample
MTD86 Path/Walk Shape Index M5
路径/移动形状指数 M5 		Definition Mol-In Sample
MTD87 2D Petitjean Shape Index
2D Petitjean形状指数 		Definition Mol-In Sample
MTD88 Eccentric Connectivity Index
偏心连通度指数 		Definition Mol-In Sample
MTD89 Eccentricity
离心度 		Definition Mol-In Sample
MTD90 Average Eccentricity
平均离心度 		Definition Mol-In Sample
MTD91 Eccentric
离心度 		Definition Mol-In Sample
MTD92 Mean Distance Degree Deviation
平均距离度数偏差 		Definition Mol-In Sample
MTD93 Unipolarity
单极性 		Definition Mol-In Sample
MTD94 Centralization
中心度 		Definition Mol-In Sample
MTD95 Variation
变异性 		Definition Mol-In Sample
MTD96 Balaban Centric Index
Balaban中心指数 		Definition Mol-In Sample
MTD97 Lopping Centric Information Index
Lopping中心信息指数 		Definition Mol-In Sample
MTD98 Radial Centric Information Index
径向中心信息指数 		Definition Mol-In Sample
MTD99 Distance/Detour Ring Index (Order 3)
距离/绕道环指数（3阶） 		Definition Mol-In Sample
MTD100 Distance/Detour Ring Index (Order 4)
距离/绕道环指数（4阶） 		Definition Mol-In Sample
MTD101 Distance/Detour Ring Index (Order 5)
距离/绕道环指数（5阶） 		Definition Mol-In Sample
MTD102 Distance/Detour Ring Index (Order 6)
距离/绕道环指数（6阶） 		Definition Mol-In Sample
MTD103 Distance/Detour Ring Index (Order 7)
距离/绕道环指数（7阶） 		Definition Mol-In Sample
MTD104 Distance/Detour Ring Index (Order 8)
距离/绕道环指数（8阶） 		Definition Mol-In Sample
MTD105 Distance/Detour Ring Index (Order 9)
距离/绕道环指数（9阶） 		Definition Mol-In Sample
MTD106 Distance/Detour Ring Index (Order 10)
距离/绕道环指数（10阶） 		Definition Mol-In Sample
MTD107 Distance/Detour Ring Index (Order 11)
距离/绕道环指数（11阶） 		Definition Mol-In Sample
MTD108 Distance/Detour Ring Index (Order 12)
距离/绕道环指数（12阶） 		Definition Mol-In Sample
MTD109 Sum of Topological Distances Between N..N
N..N拓扑距离之和 		Definition Mol-In Sample
MTD110 Sum of Topological Distances Between N..O
N..O拓扑距离之和 		Definition Mol-In Sample
MTD111 Sum of Topological Distances Between N..S
N..S拓扑距离之和 		Definition Mol-In Sample
MTD112 Sum of Topological Distances Between O..O
O..O拓扑距离之和 		Definition Mol-In Sample
MTD113 Sum of Topological Distances Between O..S
O..S拓扑距离之和 		Definition Mol-In Sample
MTD114 Sum of Topological Distances Between S..S
S..S拓扑距离之和 		Definition Mol-In Sample
*来源 Mol-Instincts 数据库.

路径计数（47个）

Mol-Instincts 样本位置 : 点击 Mol-In Sample >‘’查看我们的数据’’>"分子描述符" > "3. 路径计数"

Code#
编号 		Data Name
数据名称 		Determined by*
方法 		Samples
示例
MWP1 Molecular Walk Count K1
分子路径计数 K1 		Definition Mol-In Sample
MWP2 Molecular Walk Count K2
分子路径计数 K2 		Definition Mol-In Sample
MWP3 Molecular Walk Count K3
分子路径计数 K3 		Definition Mol-In Sample
MWP4 Molecular Walk Count K4
分子路径计数 K4 		Definition Mol-In Sample
MWP5 Molecular Walk Count K5
分子路径计数 K5 		Definition Mol-In Sample
MWP6 Molecular Walk Count K6
分子路径计数 K6 		Definition Mol-In Sample
MWP7 Molecular Walk Count K7
分子路径计数 K7 		Definition Mol-In Sample
MWP8 Molecular Walk Count K8
分子路径计数 K8 		Definition Mol-In Sample
MWP9 Molecular Walk Count K9
分子路径计数 K9 		Definition Mol-In Sample
MWP10 Molecular Walk Count K10
分子路径计数 K10 		Definition Mol-In Sample
MWP11 Total Walk Count
总路径计数 		Definition Mol-In Sample
MWP12 Self-Returning Walk Count K1
自回归路径计数 K1 		Definition Mol-In Sample
MWP13 Self-Returning Walk Count K2
自回归路径计数 K2 		Definition Mol-In Sample
MWP14 Self-Returning Walk Count K3
自回归路径计数 K3 		Definition Mol-In Sample
MWP15 Self-Returning Walk Count K4
自回归路径计数 K4 		Definition Mol-In Sample
MWP16 Self-Returning Walk Count K5
自回归路径计数 K5 		Definition Mol-In Sample
MWP17 Self-Returning Walk Count K6
自回归路径计数 K6 		Definition Mol-In Sample
MWP18 Self-Returning Walk Count K7
自回归路径计数 K7 		Definition Mol-In Sample
MWP19 Self-Returning Walk Count K8
自回归路径计数 K8 		Definition Mol-In Sample
MWP20 Self-Returning Walk Count K9
自回归路径计数 K9 		Definition Mol-In Sample
MWP21 Self-Returning Walk Count K10
自回归路径计数 K10 		Definition Mol-In Sample
MWP22 Molecular Path Count M1
分子路径计数 M1 		Definition Mol-In Sample
MWP23 Molecular Path Count M2
分子路径计数 M2 		Definition Mol-In Sample
MWP24 Molecular Path Count M3
分子路径计数 M3 		Definition Mol-In Sample
MWP25 Molecular Path Count M4
分子路径计数 M4 		Definition Mol-In Sample
MWP26 Molecular Path Count M5
分子路径计数 M5 		Definition Mol-In Sample
MWP27 Molecular Path Count M6
分子路径计数 M6 		Definition Mol-In Sample
MWP28 Molecular Path Count M7
分子路径计数 M7 		Definition Mol-In Sample
MWP29 Molecular Path Count M8
分子路径计数 M8 		Definition Mol-In Sample
MWP30 Molecular Path Count M9
分子路径计数 M9 		Definition Mol-In Sample
MWP31 Molecular Path Count M10
分子路径计数 M10 		Definition Mol-In Sample
MWP32 Molecular Multiple Path Count M1
分子多重路径计数 M1 		Definition Mol-In Sample
MWP33 Molecular Multiple Path Count M2
分子多重路径计数 M2 		Definition Mol-In Sample
MWP34 Molecular Multiple Path Count M3
分子多重路径计数 M3 		Definition Mol-In Sample
MWP35 Molecular Multiple Path Count M4
分子多重路径计数 M4 		Definition Mol-In Sample
MWP36 Molecular Multiple Path Count M5
分子多重路径计数 M5 		Definition Mol-In Sample
MWP37 Molecular Multiple Path Count M6
分子多重路径计数 M6 		Definition Mol-In Sample
MWP38 Molecular Multiple Path Count M7
分子多重路径计数 M7 		Definition Mol-In Sample
MWP39 Molecular Multiple Path Count M8
分子多重路径计数 M8 		Definition Mol-In Sample
MWP40 Molecular Multiple Path Count M9
分子多重路径计数 M9 		Definition Mol-In Sample
MWP41 Molecular Multiple Path Count M10
分子多重路径计数 M10 		Definition Mol-In Sample
MWP42 Total Path Count
总路径计数 		Definition Mol-In Sample
MWP43 Conventional Bond-Order ID Number
常规键序ID编号 		Definition Mol-In Sample
MWP44 Ratio of Multiple Path Count Over Path Count
多重路径计数与路径计数之比 		Definition Mol-In Sample
MWP45 Difference Between Multiple Path Count and Path Count
多重路径计数与路径计数之间差异 		Definition Mol-In Sample
MWP46 Randic Connectivity ID Number
Randic连通性ID编号 		Definition Mol-In Sample
MWP47 Balaban ID Number
Balaban ID编号 		Definition Mol-In Sample
*来源 Mol-Instincts 数据库.

连接性指数（33个）

Mol-Instincts 样本位置 : 点击 Mol-In Sample >"分子描述符" > "4. 连续性指数"

Code#
编号 		Data Name
数据名称 		Determined by*
方法 		Samples
示例
MCI1 Connectivity Index M0
连通性指数 M0 		Definition Mol-In Sample
MCI2 Connectivity Index M1
连通性指数 M1 		Definition Mol-In Sample
MCI3 Connectivity Index M2
连通性指数 M2 		Definition Mol-In Sample
MCI4 Connectivity Index M3
连通性指数 M3 		Definition Mol-In Sample
MCI5 Connectivity Index M4
连通性指数 M4 		Definition Mol-In Sample
MCI6 Connectivity Index M5
连通性指数 M5 		Definition Mol-In Sample
MCI7 Average Connectivity Index M0
平均连通性指数 M0 		Definition Mol-In Sample
MCI8 Average Connectivity Index M1
平均连通性指数 M1 		Definition Mol-In Sample
MCI9 Average Connectivity Index M2
平均连通性指数 M2 		Definition Mol-In Sample
MCI10 Average Connectivity Index M3
平均连通性指数 M3 		Definition Mol-In Sample
MCI11 Average Connectivity Index M4
平均连通性指数 M4 		Definition Mol-In Sample
MCI12 Average Connectivity Index M5
平均连通性指数 M5 		Definition Mol-In Sample
MCI13 Valence Connectivity Index M0
价态连通性指数 M0 		Definition Mol-In Sample
MCI14 Valence Connectivity Index M1
价态连通性指数 M1 		Definition Mol-In Sample
MCI15 Valence Connectivity Index M2
价态连通性指数 M2 		Definition Mol-In Sample
MCI16 Valence Connectivity Index M3
价态连通性指数 M3 		Definition Mol-In Sample
MCI17 Valence Connectivity Index M4
价态连通性指数 M4 		Definition Mol-In Sample
MCI18 Valence Connectivity Index M5
价态连通性指数 M5 		Definition Mol-In Sample
MCI19 Average Valence Connectivity Index M0
平均价态连通性指数 M0 		Definition Mol-In Sample
MCI20 Average Valence Connectivity Index M1
平均价态连通性指数 M1 		Definition Mol-In Sample
MCI21 Average Valence Connectivity Index M2
平均价态连通性指数 M2 		Definition Mol-In Sample
MCI22 Average Valence Connectivity Index M3
平均价态连通性指数 M3 		Definition Mol-In Sample
MCI23 Average Valence Connectivity Index M4
平均价态连通性指数 M4 		Definition Mol-In Sample
MCI24 Average Valence Connectivity Index M5
平均价态连通性指数 M5 		Definition Mol-In Sample
MCI25 Solvation Connectivity Index M0
溶剂化连通性指数 M0 		Definition Mol-In Sample
MCI26 Solvation Connectivity Index M1
溶剂化连通性指数 M1 		Definition Mol-In Sample
MCI27 Solvation Connectivity Index M2
溶剂化连通性指数 M2 		Definition Mol-In Sample
MCI28 Solvation Connectivity Index M3
溶剂化连通性指数 M3 		Definition Mol-In Sample
MCI29 Solvation Connectivity Index M4
溶剂化连通性指数 M4 		Definition Mol-In Sample
MCI30 Solvation Connectivity Index M5
溶剂化连通性指数 M5 		Definition Mol-In Sample
MCI31 Modified Randic Connectivity Index
改进的Randic连通性指数 		Definition Mol-In Sample
MCI32 Reciprocal Distance Randic-Type Index
倒数距离型Randic指数 		Definition Mol-In Sample
MCI33 Reciprocal Distance Squared Randic-Type Index
倒数距离平方型Randic指数 		Definition Mol-In Sample
*来源 Mol-Instincts 数据库.

信息指数（47个）

Mol-Instincts 样本位置 : 点击 Mol-In Sample >‘’查看我们的数据’’>"分子描述符" > "5. 信息指数"

Code#
编号 		Data Name
数据名称 		Determined by*
方法 		Samples
示例
MII1 Information Index on Molecular Size
分子大小的信息指数 		Definition Mol-In Sample
MII2 Total Information Index of Atomic Composition
原子组成的总体信息指数 		Definition Mol-In Sample
MII3 Mean Information Index on Atomic Composition
原子组成的平均信息指数 		Definition Mol-In Sample
MII4 Mean Information Content on the Distance Equality
距离相等性上的平均信息内容 		Definition Mol-In Sample
MII5 Mean Information Content on the Distance Magnitude
距离大小上的平均信息内容 		Definition Mol-In Sample
MII6 Mean Information Content on the Distance Degree Equality
距离度数相等性上的平均信息内容 		Definition Mol-In Sample
MII7 Mean Information Content on the Distance Degree Magnitude
距离度数大小上的平均信息内容 		Definition Mol-In Sample
MII8 Total Information Content on the Distance Equality
距离相等性上的总体信息内容 		Definition Mol-In Sample
MII9 Total Information Content on the Distance Magnitude
距离大小上的总体信息内容 		Definition Mol-In Sample
MII10 Mean Information Content on the Vertex Degree Equality
顶点度数相等性上的平均信息内容 		Definition Mol-In Sample
MII11 Mean Information Content on the Vertex Degree Magnitude
顶点度数大小上的平均信息内容 		Definition Mol-In Sample
MII12 Graph Vertex Complexity Index
图的顶点复杂性指数 		Definition Mol-In Sample
MII13 Graph Distance Complexity Index (Log)
图的距离复杂性指数（对数） 		Definition Mol-In Sample
MII14 Balaban U Index
Balaban U指数 		Definition Mol-In Sample
MII15 Balaban V Index
Balaban V指数 		Definition Mol-In Sample
MII16 Balaban X Index
Balaban X指数 		Definition Mol-In Sample
MII17 Balaban Y Index
Balaban Y指数 		Definition Mol-In Sample
MII18 Information Content Index Level0
Level0的信息内容指数 		Definition Mol-In Sample
MII19 Total Information Content Index Level0
Level0的总体信息内容指数 		Definition Mol-In Sample
MII20 Structural Information Content Level0
Level0的结构信息内容 		Definition Mol-In Sample
MII21 Complementary Information Content Level0
Level0的互补信息内容 		Definition Mol-In Sample
MII22 Bond Information Content Level0
Level0的键合信息内容 		Definition Mol-In Sample
MII23 Information Content Index Level1
Level1的信息内容指数 		Definition Mol-In Sample
MII24 Total Information Content Index Level1
Level1的总体信息内容指数 		Definition Mol-In Sample
MII25 Structural Information Content Level1
Level1的结构信息内容 		Definition Mol-In Sample
MII26 Complementary Information Content Level1
Level1的互补信息内容 		Definition Mol-In Sample
MII27 Bond Information Content Level1
Level1的键合信息内容 		Definition Mol-In Sample
MII28 Information Content Index Level2
Level2的信息内容指数 		Definition Mol-In Sample
MII29 Total Information Content Index Level2
Level2的总体信息内容指数 		Definition Mol-In Sample
MII30 Structural Information Content Level2
Level2的结构信息内容 		Definition Mol-In Sample
MII31 Complementary Information Content Level2
Level2的互补信息内容 		Definition Mol-In Sample
MII32 Bond Information Content Level2
Level2的键合信息内容 		Definition Mol-In Sample
MII33 Information Content Index Level3
Level3的信息内容指数 		Definition Mol-In Sample
MII34 Total Information Content Index Level3
Level3的总体信息内容指数 		Definition Mol-In Sample
MII35 Structural Information Content Level3
Level3的结构信息内容 		Definition Mol-In Sample
MII36 Complementary Information Content Level3
Level3的互补信息内容 		Definition Mol-In Sample
MII37 Bond Information Content Level3
Level3的键合信息内容 		Definition Mol-In Sample
MII38 Information Content Index Level4
Level4的信息内容指数 		Definition Mol-In Sample
MII39 Total Information Content Index Level4
Level4的总体信息内容指数 		Definition Mol-In Sample
MII40 Structural Information Content Level4
Level4的结构信息内容 		Definition Mol-In Sample
MII41 Complementary Information Content Level4
Level4的互补信息内容 		Definition Mol-In Sample
MII42 Bond Information Content Level4
Level4的键合信息内容 		Definition Mol-In Sample
MII43 Information Content Index Level5
Level5的信息内容指数 		Definition Mol-In Sample
MII44 Total Information Content Index Level5
Level5的总体信息内容指数 		Definition Mol-In Sample
MII45 Structural Information Content Level5
Level5的结构信息内容 		Definition Mol-In Sample
MII46 Complementary Information Content Level5
Level5的互补信息内容 		Definition Mol-In Sample
MII47 Bond Information Content Level5
Level5的键合信息内容 		Definition Mol-In Sample
*来源 Mol-Instincts 数据库.

2D自相关指数（96个）

Mol-Instincts 样本位置 : 点击 Mol-In Sample >‘’查看我们的数据’’>"分子描述符" > "6. 2D自相关指数"

Code#
编号 		Data Name
数据名称 		Determined by*
方法 		Samples
示例
MAI1 Broto-Moreau Autocorrelation D1 (Atomic Masses)
Broto-Moreau自相关性D1（原子质量） 		Definition Mol-In Sample
MAI2 Broto-Moreau Autocorrelation D2 (Atomic Masses)
Broto-Moreau自相关性D2（原子质量） 		Definition Mol-In Sample
MAI3 Broto-Moreau Autocorrelation D3 (Atomic Masses)
Broto-Moreau自相关性D3（原子质量） 		Definition Mol-In Sample
MAI4 Broto-Moreau Autocorrelation D4 (Atomic Masses)
Broto-Moreau自相关性D4（原子质量） 		Definition Mol-In Sample
MAI5 Broto-Moreau Autocorrelation D5 (Atomic Masses)
Broto-Moreau自相关性D5（原子质量） 		Definition Mol-In Sample
MAI6 Broto-Moreau Autocorrelation D6 (Atomic Masses)
Broto-Moreau自相关性D6（原子质量） 		Definition Mol-In Sample
MAI7 Broto-Moreau Autocorrelation D7 (Atomic Masses)
Broto-Moreau自相关性D7（原子质量） 		Definition Mol-In Sample
MAI8 Broto-Moreau Autocorrelation D8 (Atomic Masses)
Broto-Moreau自相关性D8（原子质量） 		Definition Mol-In Sample
MAI9 Broto-Moreau Autocorrelation D1 (Atomic van der Waals Volumes)
Broto-Moreau自相关性D1（原子范德华体积） 		Definition Mol-In Sample
MAI10 Broto-Moreau Autocorrelation D2 (Atomic van der Waals Volumes)
Broto-Moreau自相关性D2（原子范德华体积） 		Definition Mol-In Sample
MAI11 Broto-Moreau Autocorrelation D3 (Atomic van der Waals Volumes)
Broto-Moreau自相关性D3（原子范德华体积） 		Definition Mol-In Sample
MAI12 Broto-Moreau Autocorrelation D4 (Atomic van der Waals Volumes)
Broto-Moreau自相关性D4（原子范德华体积） 		Definition Mol-In Sample
MAI13 Broto-Moreau Autocorrelation D5 (Atomic van der Waals Volumes)
Broto-Moreau自相关性D5（原子范德华体积） 		Definition Mol-In Sample
MAI14 Broto-Moreau Autocorrelation D6 (Atomic van der Waals Volumes)
Broto-Moreau自相关性D6（原子范德华体积） 		Definition Mol-In Sample
MAI15 Broto-Moreau Autocorrelation D7 (Atomic van der Waals Volumes)
Broto-Moreau自相关性D7（原子范德华体积） 		Definition Mol-In Sample
MAI16 Broto-Moreau Autocorrelation D8 (Atomic van der Waals Volumes)
Broto-Moreau自相关性D8（原子范德华体积） 		Definition Mol-In Sample
MAI17 Broto-Moreau Autocorrelation D1 (Atomic Sanderson Electronegativities)
Broto-Moreau自相关性D1（原子桑德森电负性） 		Definition Mol-In Sample
MAI18 Broto-Moreau Autocorrelation D2 (Atomic Sanderson Electronegativities)
Broto-Moreau自相关性D2（原子桑德森电负性） 		Definition Mol-In Sample
MAI19 Broto-Moreau Autocorrelation D3 (Atomic Sanderson Electronegativities)
Broto-Moreau自相关性D3（原子桑德森电负性） 		Definition Mol-In Sample
MAI20 Broto-Moreau Autocorrelation D4 (Atomic Sanderson Electronegativities)
Broto-Moreau自相关性D4（原子桑德森电负性） 		Definition Mol-In Sample
MAI21 Broto-Moreau Autocorrelation D5 (Atomic Sanderson Electronegativities)
Broto-Moreau自相关性D5（原子桑德森电负性） 		Definition Mol-In Sample
MAI22 Broto-Moreau Autocorrelation D6 (Atomic Sanderson Electronegativities)
Broto-Moreau自相关性D6（原子桑德森电负性） 		Definition Mol-In Sample
MAI23 Broto-Moreau Autocorrelation D7 (Atomic Sanderson Electronegativities)
Broto-Moreau自相关性D7（原子桑德森电负性） 		Definition Mol-In Sample
MAI24 Broto-Moreau Autocorrelation D8 (Atomic Sanderson Electronegativities)
Broto-Moreau自相关性D8（原子桑德森电负性） 		Definition Mol-In Sample
MAI25 Broto-Moreau Autocorrelation D1 (Atomic Polarizabilities)
Broto-Moreau自相关性D1（原子极化率） 		Definition Mol-In Sample
MAI26 Broto-Moreau Autocorrelation D2 (Atomic Polarizabilities)
Broto-Moreau自相关性D2（原子极化率） 		Definition Mol-In Sample
MAI27 Broto-Moreau Autocorrelation D3 (Atomic Polarizabilities)
Broto-Moreau自相关性D3（原子极化率） 		Definition Mol-In Sample
MAI28 Broto-Moreau Autocorrelation D4 (Atomic Polarizabilities)
Broto-Moreau自相关性D4（原子极化率） 		Definition Mol-In Sample
MAI29 Broto-Moreau Autocorrelation D5 (Atomic Polarizabilities)
Broto-Moreau自相关性D5（原子极化率） 		Definition Mol-In Sample
MAI30 Broto-Moreau Autocorrelation D6 (Atomic Polarizabilities)
Broto-Moreau自相关性D6（原子极化率） 		Definition Mol-In Sample
MAI31 Broto-Moreau Autocorrelation D7 (Atomic Polarizabilities)
Broto-Moreau自相关性D7（原子极化率） 		Definition Mol-In Sample
MAI32 Broto-Moreau Autocorrelation D8 (Atomic Polarizabilities)
Broto-Moreau自相关性D8（原子极化率） 		Definition Mol-In Sample
MAI33 Moran Autocorrelation D1 (Atomic Masses)
Moran自相关性D1（原子质量） 		Definition Mol-In Sample
MAI34 Moran Autocorrelation D2 (Atomic Masses)
Moran自相关性D2（原子质量） 		Definition Mol-In Sample
MAI35 Moran Autocorrelation D3 (Atomic Masses)
Moran自相关性D3（原子质量） 		Definition Mol-In Sample
MAI36 Moran Autocorrelation D4 (Atomic Masses)
Moran自相关性D4（原子质量） 		Definition Mol-In Sample
MAI37 Moran Autocorrelation D5 (Atomic Masses)
Moran自相关性D5（原子质量） 		Definition Mol-In Sample
MAI38 Moran Autocorrelation D6 (Atomic Masses)
Moran自相关性D6（原子质量） 		Definition Mol-In Sample
MAI39 Moran Autocorrelation D7 (Atomic Masses)
Moran自相关性D7（原子质量） 		Definition Mol-In Sample
MAI40 Moran Autocorrelation D8 (Atomic Masses)
Moran自相关性D8（原子质量） 		Definition Mol-In Sample
MAI41 Moran Autocorrelation D1 (Atomic van der Waals Volumes)
Moran自相关性D1（原子范德华体积） 		Definition Mol-In Sample
MAI42 Moran Autocorrelation D2 (Atomic van der Waals Volumes)
Moran自相关性D2（原子范德华体积） 		Definition Mol-In Sample
MAI43 Moran Autocorrelation D3 (Atomic van der Waals Volumes)
Moran自相关性D3（原子范德华体积） 		Definition Mol-In Sample
MAI44 Moran Autocorrelation D4 (Atomic van der Waals Volumes)
Moran自相关性D4（原子范德华体积） 		Definition Mol-In Sample
MAI45 Moran Autocorrelation D5 (Atomic van der Waals Volumes)
Moran自相关性D5（原子范德华体积） 		Definition Mol-In Sample
MAI46 Moran Autocorrelation D6 (Atomic van der Waals Volumes)
Moran自相关性D6（原子范德华体积） 		Definition Mol-In Sample
MAI47 Moran Autocorrelation D7 (Atomic van der Waals Volumes)
Moran自相关性D7（原子范德华体积） 		Definition Mol-In Sample
MAI48 Moran Autocorrelation D8 (Atomic van der Waals Volumes)
Moran自相关性D8（原子范德华体积） 		Definition Mol-In Sample
MAI49 Moran Autocorrelation D1 (Atomic Sanderson Electronegativities)
Moran自相关性D1（原子桑德森电负性） 		Definition Mol-In Sample
MAI50 Moran Autocorrelation D2 (Atomic Sanderson Electronegativities)
Moran自相关性D2（原子桑德森电负性） 		Definition Mol-In Sample
MAI51 Moran Autocorrelation D3 (Atomic Sanderson Electronegativities)
Moran自相关性D3（原子桑德森电负性） 		Definition Mol-In Sample
MAI52 Moran Autocorrelation D4 (Atomic Sanderson Electronegativities)
Moran自相关性D4（原子桑德森电负性） 		Definition Mol-In Sample
MAI53 Moran Autocorrelation D5 (Atomic Sanderson Electronegativities)
Moran自相关性D5（原子桑德森电负性） 		Definition Mol-In Sample
MAI54 Moran Autocorrelation D6 (Atomic Sanderson Electronegativities)
Moran自相关性D6（原子桑德森电负性） 		Definition Mol-In Sample
MAI55 Moran Autocorrelation D7 (Atomic Sanderson Electronegativities)
Moran自相关性D7（原子桑德森电负性） 		Definition Mol-In Sample
MAI56 Moran Autocorrelation D8 (Atomic Sanderson Electronegativities)
Moran自相关性D8（原子桑德森电负性） 		Definition Mol-In Sample
MAI57 Moran Autocorrelation D1 (Atomic Polarizabilities)
Moran自相关性D1（原子极化率） 		Definition Mol-In Sample
MAI58 Moran Autocorrelation D2 (Atomic Polarizabilities)
Moran自相关性D2（原子极化率） 		Definition Mol-In Sample
MAI59 Moran Autocorrelation D3 (Atomic Polarizabilities)
Moran自相关性D3（原子极化率） 		Definition Mol-In Sample
MAI60 Moran Autocorrelation D4 (Atomic Polarizabilities)
Moran自相关性D4（原子极化率） 		Definition Mol-In Sample
MAI61 Moran Autocorrelation D5 (Atomic Polarizabilities)
Moran自相关性D5（原子极化率） 		Definition Mol-In Sample
MAI62 Moran Autocorrelation D6 (Atomic Polarizabilities)
Moran自相关性D6（原子极化率） 		Definition Mol-In Sample
MAI63 Moran Autocorrelation D7 (Atomic Polarizabilities)
Moran自相关性D7（原子极化率） 		Definition Mol-In Sample
MAI64 Moran Autocorrelation D8 (Atomic Polarizabilities)
Moran自相关性D8（原子极化率） 		Definition Mol-In Sample
MAI65 Geary Autocorrelation D1 (Atomic Masses)
Geary自相关性D1（原子质量） 		Definition Mol-In Sample
MAI66 Geary Autocorrelation D2 (Atomic Masses)
Geary自相关性D2（原子质量） 		Definition Mol-In Sample
MAI67 Geary Autocorrelation D3 (Atomic Masses)
Geary自相关性D3（原子质量） 		Definition Mol-In Sample
MAI68 Geary Autocorrelation D4 (Atomic Masses)
Geary自相关性D4（原子质量） 		Definition Mol-In Sample
MAI69 Geary Autocorrelation D5 (Atomic Masses)
Geary自相关性D5（原子质量） 		Definition Mol-In Sample
MAI70 Geary Autocorrelation D6 (Atomic Masses)
Geary自相关性D6（原子质量） 		Definition Mol-In Sample
MAI71 Geary Autocorrelation D7 (Atomic Masses)
Geary自相关性D7（原子质量） 		Definition Mol-In Sample
MAI72 Geary Autocorrelation D8 (Atomic Masses)
Geary自相关性D8（原子质量） 		Definition Mol-In Sample
MAI73 Geary Autocorrelation D1 (Atomic van der Waals Volumes)
Geary自相关性D1（原子范德华体积） 		Definition Mol-In Sample
MAI74 Geary Autocorrelation D2 (Atomic van der Waals Volumes)
Geary自相关性D2（原子范德华体积） 		Definition Mol-In Sample
MAI75 Geary Autocorrelation D3 (Atomic van der Waals Volumes)
Geary自相关性D3（原子范德华体积） 		Definition Mol-In Sample
MAI76 Geary Autocorrelation D4 (Atomic van der Waals Volumes)
Geary自相关性D4（原子范德华体积） 		Definition Mol-In Sample
MAI77 Geary Autocorrelation D5 (Atomic van der Waals Volumes)
Geary自相关性D5（原子范德华体积） 		Definition Mol-In Sample
MAI78 Geary Autocorrelation D6 (Atomic van der Waals Volumes)
Geary自相关性D6（原子范德华体积） 		Definition Mol-In Sample
MAI79 Geary Autocorrelation D7 (Atomic van der Waals Volumes)
Geary自相关性D7（原子范德华体积） 		Definition Mol-In Sample
MAI80 Geary Autocorrelation D8 (Atomic van der Waals Volumes)
Geary自相关性D8（原子范德华体积） 		Definition Mol-In Sample
MAI81 Geary Autocorrelation D1 (Atomic Sanderson Electronegativities)
Geary自相关性D1（原子桑德森电负性） 		Definition Mol-In Sample
MAI82 Geary Autocorrelation D2 (Atomic Sanderson Electronegativities)
Geary自相关性D2（原子桑德森电负性） 		Definition Mol-In Sample
MAI83 Geary Autocorrelation D3 (Atomic Sanderson Electronegativities)
Geary自相关性D3（原子桑德森电负性） 		Definition Mol-In Sample
MAI84 Geary Autocorrelation D4 (Atomic Sanderson Electronegativities)
Geary自相关性D4（原子桑德森电负性） 		Definition Mol-In Sample
MAI85 Geary Autocorrelation D5 (Atomic Sanderson Electronegativities)
Geary自相关性D5（原子桑德森电负性） 		Definition Mol-In Sample
MAI86 Geary Autocorrelation D6 (Atomic Sanderson Electronegativities)
Geary自相关性D6（原子桑德森电负性） 		Definition Mol-In Sample
MAI87 Geary Autocorrelation D7 (Atomic Sanderson Electronegativities)
Geary自相关性D7（原子桑德森电负性） 		Definition Mol-In Sample
MAI88 Geary Autocorrelation D8 (Atomic Sanderson Electronegativities)
Geary自相关性D8（原子桑德森电负性） 		Definition Mol-In Sample
MAI89 Geary Autocorrelation D1 (Atomic Polarizabilities)
Geary自相关性D1（原子极化率） 		Definition Mol-In Sample
MAI90 Geary Autocorrelation D2 (Atomic Polarizabilities)
Geary自相关性D2（原子极化率） 		Definition Mol-In Sample
MAI91 Geary Autocorrelation D3 (Atomic Polarizabilities)
Geary自相关性D3（原子极化率） 		Definition Mol-In Sample
MAI92 Geary Autocorrelation D4 (Atomic Polarizabilities)
Geary自相关性D4（原子极化率） 		Definition Mol-In Sample
MAI93 Geary Autocorrelation D5 (Atomic Polarizabilities)
Geary自相关性D5（原子极化率） 		Definition Mol-In Sample
MAI94 Geary Autocorrelation D6 (Atomic Polarizabilities)
Geary自相关性D6（原子极化率） 		Definition Mol-In Sample
MAI95 Geary Autocorrelation D7 (Atomic Polarizabilities)
Geary自相关性D7（原子极化率） 		Definition Mol-In Sample
MAI96 Geary Autocorrelation D8 (Atomic Polarizabilities)
Geary自相关性D8（原子极化率） 		Definition Mol-In Sample
*来源 Mol-Instincts 数据库.

边相邻指数（107个）

Mol-Instincts 样本位置 : 点击 Mol-In Sample >‘’查看我们的数据’’>"分子描述符" > "7 .边相邻指数"

Code#
编号 		Data Name
数据名称 		Determined by*
方法 		Samples
示例
MEA1 Edge Connectivity Index (Order 0)
边连接性指数（0阶） 		Definition Mol-In Sample
MEA2 Edge Connectivity Index (Order 1)
边连接性指数（1阶） 		Definition Mol-In Sample
MEA3 Eigenvalue 1 of Edge Adjacency Matrix (Edge Degrees)
边邻接矩阵的特征值1（边度数） 		Definition Mol-In Sample
MEA4 Eigenvalue 2 of Edge Adjacency Matrix (Edge Degrees)
边邻接矩阵的特征值2（边度数） 		Definition Mol-In Sample
MEA5 Eigenvalue 3 of Edge Adjacency Matrix (Edge Degrees)
边邻接矩阵的特征值3（边度数） 		Definition Mol-In Sample
MEA6 Eigenvalue 4 of Edge Adjacency Matrix (Edge Degrees)
边邻接矩阵的特征值4（边度数） 		Definition Mol-In Sample
MEA7 Eigenvalue 5 of Edge Adjacency Matrix (Edge Degrees)
边邻接矩阵的特征值5（边度数） 		Definition Mol-In Sample
MEA8 Eigenvalue 6 of Edge Adjacency Matrix (Edge Degrees)
边邻接矩阵的特征值6（边度数） 		Definition Mol-In Sample
MEA9 Eigenvalue 7 of Edge Adjacency Matrix (Edge Degrees)
边邻接矩阵的特征值7（边度数） 		Definition Mol-In Sample
MEA10 Eigenvalue 8 of Edge Adjacency Matrix (Edge Degrees)
边邻接矩阵的特征值8（边度数） 		Definition Mol-In Sample
MEA11 Eigenvalue 9 of Edge Adjacency Matrix (Edge Degrees)
边邻接矩阵的特征值9（边度数） 		Definition Mol-In Sample
MEA12 Eigenvalue 10 of Edge Adjacency Matrix (Edge Degrees)
边邻接矩阵的特征值10（边度数） 		Definition Mol-In Sample
MEA13 Eigenvalue 11 of Edge Adjacency Matrix (Edge Degrees)
边邻接矩阵的特征值11（边度数） 		Definition Mol-In Sample
MEA14 Eigenvalue 12 of Edge Adjacency Matrix (Edge Degrees)
边邻接矩阵的特征值12（边度数） 		Definition Mol-In Sample
MEA15 Eigenvalue 13 of Edge Adjacency Matrix (Edge Degrees)
边邻接矩阵的特征值13（边度数） 		Definition Mol-In Sample
MEA16 Eigenvalue 14 of Edge Adjacency Matrix (Edge Degrees)
边邻接矩阵的特征值14（边度数） 		Definition Mol-In Sample
MEA17 Eigenvalue 15 of Edge Adjacency Matrix (Edge Degrees)
边邻接矩阵的特征值15（边度数） 		Definition Mol-In Sample
MEA18 Eigenvalue 1 of Edge Adjacency Matrix (Dipole Moments)
边邻接矩阵的特征值1（偶极矩） 		Definition Mol-In Sample
MEA19 Eigenvalue 2 of Edge Adjacency Matrix (Dipole Moments)
边邻接矩阵的特征值2（偶极矩） 		Definition Mol-In Sample
MEA20 Eigenvalue 3 of Edge Adjacency Matrix (Dipole Moments)
边邻接矩阵的特征值3（偶极矩） 		Definition Mol-In Sample
MEA21 Eigenvalue 4 of Edge Adjacency Matrix (Dipole Moments)
边邻接矩阵的特征值4（偶极矩） 		Definition Mol-In Sample
MEA22 Eigenvalue 5 of Edge Adjacency Matrix (Dipole Moments)
边邻接矩阵的特征值5（偶极矩） 		Definition Mol-In Sample
MEA23 Eigenvalue 6 of Edge Adjacency Matrix (Dipole Moments)
边邻接矩阵的特征值6（偶极矩） 		Definition Mol-In Sample
MEA24 Eigenvalue 7 of Edge Adjacency Matrix (Dipole Moments)
边邻接矩阵的特征值7（偶极矩） 		Definition Mol-In Sample
MEA25 Eigenvalue 8 of Edge Adjacency Matrix (Dipole Moments)
边邻接矩阵的特征值8（偶极矩） 		Definition Mol-In Sample
MEA26 Eigenvalue 9 of Edge Adjacency Matrix (Dipole Moments)
边邻接矩阵的特征值9（偶极矩） 		Definition Mol-In Sample
MEA27 Eigenvalue 10 of Edge Adjacency Matrix (Dipole Moments)
边邻接矩阵的特征值10（偶极矩） 		Definition Mol-In Sample
MEA28 Eigenvalue 11 of Edge Adjacency Matrix (Dipole Moments)
边邻接矩阵的特征值11（偶极矩） 		Definition Mol-In Sample
MEA29 Eigenvalue 12 of Edge Adjacency Matrix (Dipole Moments)
边邻接矩阵的特征值12（偶极矩） 		Definition Mol-In Sample
MEA30 Eigenvalue 13 of Edge Adjacency Matrix (Dipole Moments)
边邻接矩阵的特征值13（偶极矩） 		Definition Mol-In Sample
MEA31 Eigenvalue 14 of Edge Adjacency Matrix (Dipole Moments)
边邻接矩阵的特征值14（偶极矩） 		Definition Mol-In Sample
MEA32 Eigenvalue 15 of Edge Adjacency Matrix (Dipole Moments)
边邻接矩阵的特征值15（偶极矩） 		Definition Mol-In Sample
MEA33 Eigenvalue 1 of Edge Adjacency Matrix (Resonance Integrals)
边邻接矩阵的特征值1（共振积分） 		Definition Mol-In Sample
MEA34 Eigenvalue 2 of Edge Adjacency Matrix (Resonance Integrals)
边邻接矩阵的特征值2（共振积分） 		Definition Mol-In Sample
MEA35 Eigenvalue 3 of Edge Adjacency Matrix (Resonance Integrals)
边邻接矩阵的特征值3（共振积分） 		Definition Mol-In Sample
MEA36 Eigenvalue 4 of Edge Adjacency Matrix (Resonance Integrals)
边邻接矩阵的特征值4（共振积分） 		Definition Mol-In Sample
MEA37 Eigenvalue 5 of Edge Adjacency Matrix (Resonance Integrals)
边邻接矩阵的特征值5（共振积分） 		Definition Mol-In Sample
MEA38 Eigenvalue 6 of Edge Adjacency Matrix (Resonance Integrals)
边邻接矩阵的特征值6（共振积分） 		Definition Mol-In Sample
MEA39 Eigenvalue 7 of Edge Adjacency Matrix (Resonance Integrals)
边邻接矩阵的特征值7（共振积分） 		Definition Mol-In Sample
MEA40 Eigenvalue 8 of Edge Adjacency Matrix (Resonance Integrals)
边邻接矩阵的特征值8（共振积分） 		Definition Mol-In Sample
MEA41 Eigenvalue 9 of Edge Adjacency Matrix (Resonance Integrals)
边邻接矩阵的特征值9（共振积分） 		Definition Mol-In Sample
MEA42 Eigenvalue 10 of Edge Adjacency Matrix (Resonance Integrals)
边邻接矩阵的特征值10（共振积分） 		Definition Mol-In Sample
MEA43 Eigenvalue 11 of Edge Adjacency Matrix (Resonance Integrals)
边邻接矩阵的特征值11（共振积分） 		Definition Mol-In Sample
MEA44 Eigenvalue 12 of Edge Adjacency Matrix (Resonance Integrals)
边邻接矩阵的特征值12（共振积分） 		Definition Mol-In Sample
MEA45 Eigenvalue 13 of Edge Adjacency Matrix (Resonance Integrals)
边邻接矩阵的特征值13（共振积分） 		Definition Mol-In Sample
MEA46 Eigenvalue 14 of Edge Adjacency Matrix (Resonance Integrals)
边邻接矩阵的特征值14（共振积分） 		Definition Mol-In Sample
MEA47 Eigenvalue 15 of Edge Adjacency Matrix (Resonance Integrals)
边邻接矩阵的特征值15（共振积分） 		Definition Mol-In Sample
MEA48 Spectral Moment 1 of Edge Adjacency Matrix
边邻接矩阵的谱矩1 		Definition Mol-In Sample
MEA49 Spectral Moment 2 of Edge Adjacency Matrix
边邻接矩阵的谱矩2 		Definition Mol-In Sample
MEA50 Spectral Moment 3 of Edge Adjacency Matrix
边邻接矩阵的谱矩3 		Definition Mol-In Sample
MEA51 Spectral Moment 4 of Edge Adjacency Matrix
边邻接矩阵的谱矩4 		Definition Mol-In Sample
MEA52 Spectral Moment 5 of Edge Adjacency Matrix
边邻接矩阵的谱矩5 		Definition Mol-In Sample
MEA53 Spectral Moment 6 of Edge Adjacency Matrix
边邻接矩阵的谱矩6 		Definition Mol-In Sample
MEA54 Spectral Moment 7 of Edge Adjacency Matrix
边邻接矩阵的谱矩7 		Definition Mol-In Sample
MEA55 Spectral Moment 8 of Edge Adjacency Matrix
边邻接矩阵的谱矩8 		Definition Mol-In Sample
MEA56 Spectral Moment 9 of Edge Adjacency Matrix
边邻接矩阵的谱矩9 		Definition Mol-In Sample
MEA57 Spectral Moment 10 of Edge Adjacency Matrix
边邻接矩阵的谱矩10 		Definition Mol-In Sample
MEA58 Spectral Moment 11 of Edge Adjacency Matrix
边邻接矩阵的谱矩11 		Definition Mol-In Sample
MEA59 Spectral Moment 12 of Edge Adjacency Matrix
边邻接矩阵的谱矩12 		Definition Mol-In Sample
MEA60 Spectral Moment 13 of Edge Adjacency Matrix
边邻接矩阵的谱矩13 		Definition Mol-In Sample
MEA61 Spectral Moment 14 of Edge Adjacency Matrix
边邻接矩阵的谱矩14 		Definition Mol-In Sample
MEA62 Spectral Moment 15 of Edge Adjacency Matrix
边邻接矩阵的谱矩15 		Definition Mol-In Sample
MEA63 Spectral Moment 1 of Edge Adjacency Matrix (Edge Degrees)
边邻接矩阵的谱矩1（边度数） 		Definition Mol-In Sample
MEA64 Spectral Moment 2 of Edge Adjacency Matrix (Edge Degrees)
边邻接矩阵的谱矩2（边度数） 		Definition Mol-In Sample
MEA65 Spectral Moment 3 of Edge Adjacency Matrix (Edge Degrees)
边邻接矩阵的谱矩3（边度数） 		Definition Mol-In Sample
MEA66 Spectral Moment 4 of Edge Adjacency Matrix (Edge Degrees)
边邻接矩阵的谱矩4（边度数） 		Definition Mol-In Sample
MEA67 Spectral Moment 5 of Edge Adjacency Matrix (Edge Degrees)
边邻接矩阵的谱矩5（边度数） 		Definition Mol-In Sample
MEA68 Spectral Moment 6 of Edge Adjacency Matrix (Edge Degrees)
边邻接矩阵的谱矩6（边度数） 		Definition Mol-In Sample
MEA69 Spectral Moment 7 of Edge Adjacency Matrix (Edge Degrees)
边邻接矩阵的谱矩7（边度数） 		Definition Mol-In Sample
MEA70 Spectral Moment 8 of Edge Adjacency Matrix (Edge Degrees)
边邻接矩阵的谱矩8（边度数） 		Definition Mol-In Sample
MEA71 Spectral Moment 9 of Edge Adjacency Matrix (Edge Degrees)
边邻接矩阵的谱矩9（边度数） 		Definition Mol-In Sample
MEA72 Spectral Moment 10 of Edge Adjacency Matrix (Edge Degrees)
边邻接矩阵的谱矩10（边度数） 		Definition Mol-In Sample
MEA73 Spectral Moment 11 of Edge Adjacency Matrix (Edge Degrees)
边邻接矩阵的谱矩11（边度数） 		Definition Mol-In Sample
MEA74 Spectral Moment 12 of Edge Adjacency Matrix (Edge Degrees)
边邻接矩阵的谱矩12（边度数） 		Definition Mol-In Sample
MEA75 Spectral Moment 13 of Edge Adjacency Matrix (Edge Degrees)
边邻接矩阵的谱矩13（边度数） 		Definition Mol-In Sample
MEA76 Spectral Moment 14 of Edge Adjacency Matrix (Edge Degrees)
边邻接矩阵的谱矩14（边度数） 		Definition Mol-In Sample
MEA77 Spectral Moment 15 of Edge Adjacency Matrix (Edge Degrees)
边邻接矩阵的谱矩15（边度数） 		Definition Mol-In Sample
MEA78 Spectral Moment 1 of Edge Adjacency Matrix (Dipole Moments)
边邻接矩阵的谱矩1（偶极矩） 		Definition Mol-In Sample
MEA79 Spectral Moment 2 of Edge Adjacency Matrix (Dipole Moments)
边邻接矩阵的谱矩2（偶极矩） 		Definition Mol-In Sample
MEA80 Spectral Moment 3 of Edge Adjacency Matrix (Dipole Moments)
边邻接矩阵的谱矩3（偶极矩） 		Definition Mol-In Sample
MEA81 Spectral Moment 4 of Edge Adjacency Matrix (Dipole Moments)
边邻接矩阵的谱矩4（偶极矩） 		Definition Mol-In Sample
MEA82 Spectral Moment 5 of Edge Adjacency Matrix (Dipole Moments)
边邻接矩阵的谱矩5（偶极矩） 		Definition Mol-In Sample
MEA83 Spectral Moment 6 of Edge Adjacency Matrix (Dipole Moments)
边邻接矩阵的谱矩6（偶极矩） 		Definition Mol-In Sample
MEA84 Spectral Moment 7 of Edge Adjacency Matrix (Dipole Moments)
边邻接矩阵的谱矩7（偶极矩） 		Definition Mol-In Sample
MEA85 Spectral Moment 8 of Edge Adjacency Matrix (Dipole Moments)
边邻接矩阵的谱矩8（偶极矩） 		Definition Mol-In Sample
MEA86 Spectral Moment 9 of Edge Adjacency Matrix (Dipole Moments)
边邻接矩阵的谱矩9（偶极矩） 		Definition Mol-In Sample
MEA87 Spectral Moment 10 of Edge Adjacency Matrix (Dipole Moments)
边邻接矩阵的谱矩10（偶极矩） 		Definition Mol-In Sample
MEA88 Spectral Moment 11 of Edge Adjacency Matrix (Dipole Moments)
边邻接矩阵的谱矩11（偶极矩） 		Definition Mol-In Sample
MEA89 Spectral Moment 12 of Edge Adjacency Matrix (Dipole Moments)
边邻接矩阵的谱矩12（偶极矩） 		Definition Mol-In Sample
MEA90 Spectral Moment 13 of Edge Adjacency Matrix (Dipole Moments)
边邻接矩阵的谱矩13（偶极矩） 		Definition Mol-In Sample
MEA91 Spectral Moment 14 of Edge Adjacency Matrix (Dipole Moments)
边邻接矩阵的谱矩14（偶极矩） 		Definition Mol-In Sample
MEA92 Spectral Moment 15 of Edge Adjacency Matrix (Dipole Moments)
边邻接矩阵的谱矩15（偶极矩） 		Definition Mol-In Sample
MEA93 Spectral Moment 1 of Edge Adjacency Matrix (Resonance Integrals)
边邻接矩阵的谱矩1（共振积分） 		Definition Mol-In Sample
MEA94 Spectral Moment 2 of Edge Adjacency Matrix (Resonance Integrals)
边邻接矩阵的谱矩2（共振积分） 		Definition Mol-In Sample
MEA95 Spectral Moment 3 of Edge Adjacency Matrix (Resonance Integrals)
边邻接矩阵的谱矩3（共振积分） 		Definition Mol-In Sample
MEA96 Spectral Moment 4 of Edge Adjacency Matrix (Resonance Integrals)
边邻接矩阵的谱矩4（共振积分） 		Definition Mol-In Sample
MEA97 Spectral Moment 5 of Edge Adjacency Matrix (Resonance Integrals)
边邻接矩阵的谱矩5（共振积分） 		Definition Mol-In Sample
MEA98 Spectral Moment 6 of Edge Adjacency Matrix (Resonance Integrals)
边邻接矩阵的谱矩6（共振积分） 		Definition Mol-In Sample
MEA99 Spectral Moment 7 of Edge Adjacency Matrix (Resonance Integrals)
边邻接矩阵的谱矩7（共振积分） 		Definition Mol-In Sample
MEA100 Spectral Moment 8 of Edge Adjacency Matrix (Resonance Integrals)
边邻接矩阵的谱矩8（共振积分） 		Definition Mol-In Sample
MEA101 Spectral Moment 9 of Edge Adjacency Matrix (Resonance Integrals)
边邻接矩阵的谱矩9（共振积分） 		Definition Mol-In Sample
MEA102 Spectral Moment 10 of Edge Adjacency Matrix (Resonance Integrals)
边邻接矩阵的谱矩10（共振积分） 		Definition Mol-In Sample
MEA103 Spectral Moment 11 of Edge Adjacency Matrix (Resonance Integrals)
边邻接矩阵的谱矩11（共振积分） 		Definition Mol-In Sample
MEA104 Spectral Moment 12 of Edge Adjacency Matrix (Resonance Integrals)
边邻接矩阵的谱矩12（共振积分） 		Definition Mol-In Sample
MEA105 Spectral Moment 13 of Edge Adjacency Matrix (Resonance Integrals)
边邻接矩阵的谱矩13（共振积分） 		Definition Mol-In Sample
MEA106 Spectral Moment 14 of Edge Adjacency Matrix (Resonance Integrals)
边邻接矩阵的谱矩14（共振积分） 		Definition Mol-In Sample
MEA107 Spectral Moment 15 of Edge Adjacency Matrix (Resonance Integrals)
边邻接矩阵的谱矩15（共振积分） 		Definition Mol-In Sample
*来源 Mol-Instincts 数据库.

负荷特征值描述符（64个）

Mol-Instincts 样本位置 : 点击 Mol-In Sample >‘’查看我们的数据’’>"分子描述符" > "8.负荷特征值描述符"

Code#
编号 		Data Name
数据名称 		Determined by*
方法 		Samples
示例
MBE1 Highest Positive Eigenvalue K1 of Burden Matrix (Atomic Masses)
负载矩阵的最大正特征值K1（原子质量） 		Definition Mol-In Sample
MBE2 Highest Positive Eigenvalue K2 of Burden Matrix (Atomic Masses)
负载矩阵的最大正特征值K2（原子质量） 		Definition Mol-In Sample
MBE3 Highest Positive Eigenvalue K3 of Burden Matrix (Atomic Masses)
负载矩阵的最大正特征值K3（原子质量） 		Definition Mol-In Sample
MBE4 Highest Positive Eigenvalue K4 of Burden Matrix (Atomic Masses)
负载矩阵的最大正特征值K4（原子质量） 		Definition Mol-In Sample
MBE5 Highest Positive Eigenvalue K5 of Burden Matrix (Atomic Masses)
负载矩阵的最大正特征值K5（原子质量） 		Definition Mol-In Sample
MBE6 Highest Positive Eigenvalue K6 of Burden Matrix (Atomic Masses)
负载矩阵的最大正特征值K6（原子质量） 		Definition Mol-In Sample
MBE7 Highest Positive Eigenvalue K7 of Burden Matrix (Atomic Masses)
负载矩阵的最大正特征值K7（原子质量） 		Definition Mol-In Sample
MBE8 Highest Positive Eigenvalue K8 of Burden Matrix (Atomic Masses)
负载矩阵的最大正特征值K8（原子质量） 		Definition Mol-In Sample
MBE9 Lowest Negative Eigenvalue K1 of Burden Matrix (Atomic Masses)
负载矩阵的最小负特征值K1（原子质量） 		Definition Mol-In Sample
MBE10 Lowest Negative Eigenvalue K2 of Burden Matrix (Atomic Masses)
负载矩阵的最小负特征值K2（原子质量） 		Definition Mol-In Sample
MBE11 Lowest Negative Eigenvalue K3 of Burden Matrix (Atomic Masses)
负载矩阵的最小负特征值K3（原子质量） 		Definition Mol-In Sample
MBE12 Lowest Negative Eigenvalue K4 of Burden Matrix (Atomic Masses)
负载矩阵的最小负特征值K4（原子质量） 		Definition Mol-In Sample
MBE13 Lowest Negative Eigenvalue K5 of Burden Matrix (Atomic Masses)
负载矩阵的最小负特征值K5（原子质量） 		Definition Mol-In Sample
MBE14 Lowest Negative Eigenvalue K6 of Burden Matrix (Atomic Masses)
负载矩阵的最小负特征值K6（原子质量） 		Definition Mol-In Sample
MBE15 Lowest Negative Eigenvalue K7 of Burden Matrix (Atomic Masses)
负载矩阵的最小负特征值K7（原子质量） 		Definition Mol-In Sample
MBE16 Lowest Negative Eigenvalue K8 of Burden Matrix (Atomic Masses)
负载矩阵的最小负特征值K8（原子质量） 		Definition Mol-In Sample
MBE17 Highest Positive Eigenvalue K1 of Burden Matrix (Atomic van der Waals Volumes)
负载矩阵的最大正特征值K1（原子范德华体积） 		Definition Mol-In Sample
MBE18 Highest Positive Eigenvalue K2 of Burden Matrix (Atomic van der Waals Volumes)
负载矩阵的最大正特征值K2（原子范德华体积） 		Definition Mol-In Sample
MBE19 Highest Positive Eigenvalue K3 of Burden Matrix (Atomic van der Waals Volumes)
负载矩阵的最大正特征值K3（原子范德华体积） 		Definition Mol-In Sample
MBE20 Highest Positive Eigenvalue K4 of Burden Matrix (Atomic van der Waals Volumes)
负载矩阵的最大正特征值K4（原子范德华体积） 		Definition Mol-In Sample
MBE21 Highest Positive Eigenvalue K5 of Burden Matrix (Atomic van der Waals Volumes)
负载矩阵的最大正特征值K5（原子范德华体积） 		Definition Mol-In Sample
MBE22 Highest Positive Eigenvalue K6 of Burden Matrix (Atomic van der Waals Volumes)
负载矩阵的最大正特征值K6（原子范德华体积） 		Definition Mol-In Sample
MBE23 Highest Positive Eigenvalue K7 of Burden Matrix (Atomic van der Waals Volumes)
负载矩阵的最大正特征值K7（原子范德华体积） 		Definition Mol-In Sample
MBE24 Highest Positive Eigenvalue K8 of Burden Matrix (Atomic van der Waals Volumes)
负载矩阵的最大正特征值K8（原子范德华体积） 		Definition Mol-In Sample
MBE25 Lowest Negative Eigenvalue K1 of Burden Matrix (Atomic van der Waals Volumes)
负载矩阵的最小负特征值K1（原子范德华体积） 		Definition Mol-In Sample
MBE26 Lowest Negative Eigenvalue K2 of Burden Matrix (Atomic van der Waals Volumes)
负载矩阵的最小负特征值K2（原子范德华体积） 		Definition Mol-In Sample
MBE27 Lowest Negative Eigenvalue K3 of Burden Matrix (Atomic van der Waals Volumes)
负载矩阵的最小负特征值K3（原子范德华体积） 		Definition Mol-In Sample
MBE28 Lowest Negative Eigenvalue K4 of Burden Matrix (Atomic van der Waals Volumes)
负载矩阵的最小负特征值K4（原子范德华体积） 		Definition Mol-In Sample
MBE29 Lowest Negative Eigenvalue K5 of Burden Matrix (Atomic van der Waals Volumes)
负载矩阵的最小负特征值K5（原子范德华体积） 		Definition Mol-In Sample
MBE30 Lowest Negative Eigenvalue K6 of Burden Matrix (Atomic van der Waals Volumes)
负载矩阵的最小负特征值K6（原子范德华体积） 		Definition Mol-In Sample
MBE31 Lowest Negative Eigenvalue K7 of Burden Matrix (Atomic van der Waals Volumes)
负载矩阵的最小负特征值K7（原子范德华体积） 		Definition Mol-In Sample
MBE32 Lowest Negative Eigenvalue K8 of Burden Matrix (Atomic van der Waals Volumes)
负载矩阵的最小负特征值K8（原子范德华体积） 		Definition Mol-In Sample
MBE33 Highest Positive Eigenvalue K1 of Burden Matrix (Atomic Sanderson Electronegativities)
负载矩阵的最大正特征值K1（原子桑德森电负性） 		Definition Mol-In Sample
MBE34 Highest Positive Eigenvalue K2 of Burden Matrix (Atomic Sanderson Electronegativities)
负载矩阵的最大正特征值K2（原子桑德森电负性） 		Definition Mol-In Sample
MBE35 Highest Positive Eigenvalue K3 of Burden Matrix (Atomic Sanderson Electronegativities)
负载矩阵的最大正特征值K3（原子桑德森电负性） 		Definition Mol-In Sample
MBE36 Highest Positive Eigenvalue K4 of Burden Matrix (Atomic Sanderson Electronegativities)
负载矩阵的最大正特征值K4（原子桑德森电负性） 		Definition Mol-In Sample
MBE37 Highest Positive Eigenvalue K5 of Burden Matrix (Atomic Sanderson Electronegativities)
负载矩阵的最大正特征值K5（原子桑德森电负性） 		Definition Mol-In Sample
MBE38 Highest Positive Eigenvalue K6 of Burden Matrix (Atomic Sanderson Electronegativities)
负载矩阵的最大正特征值K6（原子桑德森电负性） 		Definition Mol-In Sample
MBE39 Highest Positive Eigenvalue K7 of Burden Matrix (Atomic Sanderson Electronegativities)
负载矩阵的最大正特征值K7（原子桑德森电负性） 		Definition Mol-In Sample
MBE40 Highest Positive Eigenvalue K8 of Burden Matrix (Atomic Sanderson Electronegativities)
负载矩阵的最大正特征值K8（原子桑德森电负性） 		Definition Mol-In Sample
MBE41 Lowest Negative Eigenvalue K1 of Burden Matrix (Atomic Sanderson Electronegativities)
负载矩阵的最小负特征值K1（原子桑德森电负性） 		Definition Mol-In Sample
MBE42 Lowest Negative Eigenvalue K2 of Burden Matrix (Atomic Sanderson Electronegativities)
负载矩阵的最小负特征值K2（原子桑德森电负性） 		Definition Mol-In Sample
MBE43 Lowest Negative Eigenvalue K3 of Burden Matrix (Atomic Sanderson Electronegativities)
负载矩阵的最小负特征值K3（原子桑德森电负性） 		Definition Mol-In Sample
MBE44 Lowest Negative Eigenvalue K4 of Burden Matrix (Atomic Sanderson Electronegativities)
负载矩阵的最小负特征值K4（原子桑德森电负性） 		Definition Mol-In Sample
MBE45 Lowest Negative Eigenvalue K5 of Burden Matrix (Atomic Sanderson Electronegativities)
负载矩阵的最小负特征值K5（原子桑德森电负性） 		Definition Mol-In Sample
MBE46 Lowest Negative Eigenvalue K6 of Burden Matrix (Atomic Sanderson Electronegativities)
负载矩阵的最小负特征值K6（原子桑德森电负性） 		Definition Mol-In Sample
MBE47 Lowest Negative Eigenvalue K7 of Burden Matrix (Atomic Sanderson Electronegativities)
负载矩阵的最小负特征值K7（原子桑德森电负性） 		Definition Mol-In Sample
MBE48 Lowest Negative Eigenvalue K8 of Burden Matrix (Atomic Sanderson Electronegativities)
负载矩阵的最小负特征值K8（原子桑德森电负性） 		Definition Mol-In Sample
MBE49 Highest Positive Eigenvalue K1 of Burden Matrix (Atomic Polarizabilities)
负载矩阵的最大正特征值K1（原子极化率） 		Definition Mol-In Sample
MBE50 Highest Positive Eigenvalue K2 of Burden Matrix (Atomic Polarizabilities)
负载矩阵的最大正特征值K2（原子极化率） 		Definition Mol-In Sample
MBE51 Highest Positive Eigenvalue K3 of Burden Matrix (Atomic Polarizabilities)
负载矩阵的最大正特征值K3（原子极化率） 		Definition Mol-In Sample
MBE52 Highest Positive Eigenvalue K4 of Burden Matrix (Atomic Polarizabilities)
负载矩阵的最大正特征值K4（原子极化率） 		Definition Mol-In Sample
MBE53 Highest Positive Eigenvalue K5 of Burden Matrix (Atomic Polarizabilities)
负载矩阵的最大正特征值K5（原子极化率） 		Definition Mol-In Sample
MBE54 Highest Positive Eigenvalue K6 of Burden Matrix (Atomic Polarizabilities)
负载矩阵的最大正特征值K6（原子极化率） 		Definition Mol-In Sample
MBE55 Highest Positive Eigenvalue K7 of Burden Matrix (Atomic Polarizabilities)
负载矩阵的最大正特征值K7（原子极化率） 		Definition Mol-In Sample
MBE56 Highest Positive Eigenvalue K8 of Burden Matrix (Atomic Polarizabilities)
负载矩阵的最大正特征值K8（原子极化率） 		Definition Mol-In Sample
MBE57 Lowest Negative Eigenvalue K1 of Burden Matrix (Atomic Polarizabilities)
负载矩阵的最小负特征值K1（原子极化率） 		Definition Mol-In Sample
MBE58 Lowest Negative Eigenvalue K2 of Burden Matrix (Atomic Polarizabilities)
负载矩阵的最小负特征值K2（原子极化率） 		Definition Mol-In Sample
MBE59 Lowest Negative Eigenvalue K3 of Burden Matrix (Atomic Polarizabilities)
负载矩阵的最小负特征值K3（原子极化率） 		Definition Mol-In Sample
MBE60 Lowest Negative Eigenvalue K4 of Burden Matrix (Atomic Polarizabilities)
负载矩阵的最小负特征值K4（原子极化率） 		Definition Mol-In Sample
MBE61 Lowest Negative Eigenvalue K5 of Burden Matrix (Atomic Polarizabilities)
负载矩阵的最小负特征值K5（原子极化率） 		Definition Mol-In Sample
MBE62 Lowest Negative Eigenvalue K6 of Burden Matrix (Atomic Polarizabilities)
负载矩阵的最小负特征值K6（原子极化率） 		Definition Mol-In Sample
MBE63 Lowest Negative Eigenvalue K7 of Burden Matrix (Atomic Polarizabilities)
负载矩阵的最小负特征值K7（原子极化率） 		Definition Mol-In Sample
MBE64 Lowest Negative Eigenvalue K8 of Burden Matrix (Atomic Polarizabilities)
负载矩阵的最小负特征值K8（原子极化率） 		Definition Mol-In Sample
*来源 Mol-Instincts 数据库.

拓扑电荷指数（21个）

Mol-Instincts 样本位置 : 点击 Mol-In Sample >‘’查看我们的数据’’>"分子描述符" > "9. 拓扑电荷数"

Code#
编号 		Data Name
数据名称 		Determined by*
方法 		Samples
示例
MTC1 Topological Charge Index K1
拓扑电荷指数K1 		Definition Mol-In Sample
MTC2 Topological Charge Index K2
拓扑电荷指数K2 		Definition Mol-In Sample
MTC3 Topological Charge Index K3
拓扑电荷指数K3 		Definition Mol-In Sample
MTC4 Topological Charge Index K4
拓扑电荷指数K4 		Definition Mol-In Sample
MTC5 Topological Charge Index K5
拓扑电荷指数K5 		Definition Mol-In Sample
MTC6 Topological Charge Index K6
拓扑电荷指数K6 		Definition Mol-In Sample
MTC7 Topological Charge Index K7
拓扑电荷指数K7 		Definition Mol-In Sample
MTC8 Topological Charge Index K8
拓扑电荷指数K8 		Definition Mol-In Sample
MTC9 Topological Charge Index K9
拓扑电荷指数K9 		Definition Mol-In Sample
MTC10 Topological Charge Index K10
拓扑电荷指数K10 		Definition Mol-In Sample
MTC11 Mean Topological Charge Index K1
平均拓扑电荷指数K1 		Definition Mol-In Sample
MTC12 Mean Topological Charge Index K2
平均拓扑电荷指数K2 		Definition Mol-In Sample
MTC13 Mean Topological Charge Index K3
平均拓扑电荷指数K3 		Definition Mol-In Sample
MTC14 Mean Topological Charge Index K4
平均拓扑电荷指数K4 		Definition Mol-In Sample
MTC15 Mean Topological Charge Index K5
平均拓扑电荷指数K5 		Definition Mol-In Sample
MTC16 Mean Topological Charge Index K6
平均拓扑电荷指数K6 		Definition Mol-In Sample
MTC17 Mean Topological Charge Index K7
平均拓扑电荷指数K7 		Definition Mol-In Sample
MTC18 Mean Topological Charge Index K8
平均拓扑电荷指数K8 		Definition Mol-In Sample
MTC19 Mean Topological Charge Index K9
平均拓扑电荷指数K9 		Definition Mol-In Sample
MTC20 Mean Topological Charge Index K10
平均拓扑电荷指数K10 		Definition Mol-In Sample
MTC21 Global Topological Charge Index
全局拓扑电荷指数 		Definition Mol-In Sample
*来源 Mol-Instincts 数据库.

基于特征值的指数（44个）

Mol-Instincts 样本位置 : 点击 Mol-In Sample >‘’查看我们的数据’’>"分子描述符" > "10 .基于特征值的指数"

Code#
编号 		Data Name
数据名称 		Determined by*
方法 		Samples
示例
MEI1 Lovasz-Pelikan Index (Leading Eigenvalue)
Lovasz-Pelikan指数（最大特征值） 		Definition Mol-In Sample
MEI2 Leading Eigenvalue (Barysz Distance Matrix)
最大特征值（Barysz距离矩阵） 		Definition Mol-In Sample
MEI3 Leading Eigenvalue (Mass Weighted Distance Matrix)
最大特征值（质量加权距离矩阵） 		Definition Mol-In Sample
MEI4 Leading Eigenvalue (van der Waals Weighted Distance Matrix)
最大特征值（范德华加权距离矩阵） 		Definition Mol-In Sample
MEI5 Leading Eigenvalue (Electronegativity Weighted Distance Matrix)
最大特征值（电负性加权距离矩阵） 		Definition Mol-In Sample
MEI6 Leading Eigenvalue (Polarizability Weighted Distance Matrix)
最大特征值（极化率加权距离矩阵） 		Definition Mol-In Sample
MEI7 Eigenvalue Sum (Barysz Distance Matrix)
特征值和（Barysz距离矩阵） 		Definition Mol-In Sample
MEI8 Eigenvalue Sum (Mass Weighted Distance Matrix)
特征值和（质量加权距离矩阵） 		Definition Mol-In Sample
MEI9 Eigenvalue Sum (van der Waals Weighted Distance Matrix)
特征值和（范德华加权距离矩阵） 		Definition Mol-In Sample
MEI10 Eigenvalue Sum (Electronegativity Weighted Distance Matrix)
特征值和（电负性加权距离矩阵） 		Definition Mol-In Sample
MEI11 Eigenvalue Sum (Polarizability Weighted Distance Matrix)
特征值和（极化率加权距离矩阵） 		Definition Mol-In Sample
MEI12 Abs. Eigenvalue Sum (Barysz Distance Matrix)
绝对特征值和（Barysz距离矩阵） 		Definition Mol-In Sample
MEI13 Abs. Eigenvalue Sum (Mass Weighted Distance Matrix)
绝对特征值和（质量加权距离矩阵） 		Definition Mol-In Sample
MEI14 Abs. Eigenvalue Sum (van der Waals Weighted Distance Matrix)
绝对特征值和（范德华加权距离矩阵） 		Definition Mol-In Sample
MEI15 Abs. Eigenvalue Sum (Electronegativity Weighted Distance Matrix)
绝对特征值和（电负性加权距离矩阵） 		Definition Mol-In Sample
MEI16 Abs. Eigenvalue Sum (Polarizability Weighted Distance Matrix)
绝对特征值和（极化率加权距离矩阵） 		Definition Mol-In Sample
MEI17 Eigenvector Coeff. Sum (Adjacency Matrix)
特征向量系数和（邻接矩阵） 		Definition Mol-In Sample
MEI18 Avg Eigenvector Coeff. Sum (Adjacency Matrix)
平均特征向量系数和（邻接矩阵） 		Definition Mol-In Sample
MEI19 Randic-Type Eigenvector Coeff. Sum (Adjacency Matrix)
Randic-Type特征向量系数和（邻接矩阵） 		Definition Mol-In Sample
MEI20 Avg Randic-Type Eigenvector-Based Index (Adjacency Matrix)
平均Randic-Type基于特征向量的指数（邻接矩阵） 		Definition Mol-In Sample
MEI21 Eigenvector Coeff. Sum (Distance Matrix)
特征向量系数和（距离矩阵） 		Definition Mol-In Sample
MEI22 Avg Eigenvector Coeff. Sum (Distance Matrix)
平均特征向量系数和（距离矩阵） 		Definition Mol-In Sample
MEI23 Randic-Type Eigenvector Coeff. Sum (Distance Matrix)
Randic-Type特征向量系数和（距离矩阵） 		Definition Mol-In Sample
MEI24 Avg Randic-Type Eigenvector-Based Index (Distance Matrix)
平均Randic-Type基于特征向量的指数（距离矩阵） 		Definition Mol-In Sample
MEI25 Eigenvector Coeff. Sum (Barysz Distance Matrix)
特征向量系数和（Barysz距离矩阵） 		Definition Mol-In Sample
MEI26 Avg Eigenvector Coeff. Sum (Barysz Distance Matrix)
平均特征向量系数和（Barysz距离矩阵） 		Definition Mol-In Sample
MEI27 Randic-Type Eigenvector Coeff. Sum (Barysz Distance Matrix)
Randic-Type特征向量系数和（Barysz距离矩阵） 		Definition Mol-In Sample
MEI28 Avg Randic-Type Eigenvector-Based Index (Barysz Distance Matrix)
平均Randic-Type基于特征向量的指数（Barysz距离矩阵） 		Definition Mol-In Sample
MEI29 Eigenvector Coeff. Sum (Mass Weighted Distance Matrix)
特征向量系数和（质量加权距离矩阵） 		Definition Mol-In Sample
MEI30 Avg Eigenvector Coeff. Sum (Mass Weighted Distance Matrix)
平均特征向量系数和（质量加权距离矩阵） 		Definition Mol-In Sample
MEI31 Randic-Type Eigenvector Coeff. Sum (Mass Weighted Distance Matrix)
Randic-Type特征向量系数和（质量加权距离矩阵） 		Definition Mol-In Sample
MEI32 Avg Randic-Type Eigenvector-Based Index (Mass Weighted Distance Matrix)
平均Randic-Type基于特征向量的指数（质量加权距离矩阵） 		Definition Mol-In Sample
MEI33 Eigenvector Coeff. Sum (van der Waals Weighted Distance Matrix)
特征向量系数和（范德华加权距离矩阵） 		Definition Mol-In Sample
MEI34 Avg Eigenvector Coeff. Sum (van der Waals Weighted Distance Matrix)
平均特征向量系数和（范德华加权距离矩阵） 		Definition Mol-In Sample
MEI35 Randic-Type Eigenvector Coeff. Sum (van der Waals Weighted Distance Matrix)
Randic-Type特征向量系数和（范德华加权距离矩阵） 		Definition Mol-In Sample
MEI36 Avg Randic-Type Eigenvector-Based Index (van der Waals Weighted Distance Matrix)
平均Randic-Type基于特征向量的指数（范德华加权距离矩阵） 		Definition Mol-In Sample
MEI37 Eigenvector Coeff. Sum (Electronegativity Weighted Distance Matrix)
特征向量系数和（电负性加权距离矩阵） 		Definition Mol-In Sample
MEI38 Avg Eigenvector Coeff. Sum (Electronegativity Weighted Distance Matrix)
平均特征向量系数和（电负性加权距离矩阵） 		Definition Mol-In Sample
MEI39 Randic-Type Eigenvector Coeff. Sum (Electronegativity Weighted Distance Matrix)
Randic-Type特征向量系数和（电负性加权距离矩阵） 		Definition Mol-In Sample
MEI40 Avg Randic-Type Eigenvector-Based Index (Electronegativity Weighted Distance Matrix)
平均Randic-Type基于特征向量的指数（电负性加权距离矩阵） 		Definition Mol-In Sample
MEI41 Eigenvector Coeff. Sum (Polarizability Weighted Distance Matrix)
特征向量系数和（极化率加权距离矩阵） 		Definition Mol-In Sample
MEI42 Avg Eigenvector Coeff. Sum (Polarizability Weighted Distance Matrix)
平均特征向量系数和（极化率加权距离矩阵） 		Definition Mol-In Sample
MEI43 Randic-Type Eigenvector Coeff. Sum (Polarizability Weighted Distance Matrix)
Randic-Type特征向量系数和（极化率加权距离矩阵） 		Definition Mol-In Sample
MEI44 Avg Randic-Type Eigenvector-Based Index (Polarizability Weighted Distance Matrix)
平均Randic-Type基于特征向量的指数（极化率加权距离矩阵） 		Definition Mol-In Sample
*来源 Mol-Instincts 数据库.

Randic分子轮廓（41个）

Mol-Instincts 样本位置 : 点击 Mol-In Sample >‘’查看我们的数据’’>"分子描述符" > "11. Randic 分子轮廓"

Code#
编号 		Data Name
数据名称 		Determined by*
方法 		Samples
示例
MRM1 Randic Molecular Profile K1
Randic分子轮廓K1 		Definition Mol-In Sample
MRM2 Randic Molecular Profile K2
Randic分子轮廓K2 		Definition Mol-In Sample
MRM3 Randic Molecular Profile K3
Randic分子轮廓K3 		Definition Mol-In Sample
MRM4 Randic Molecular Profile K4
Randic分子轮廓K4 		Definition Mol-In Sample
MRM5 Randic Molecular Profile K5
Randic分子轮廓K5 		Definition Mol-In Sample
MRM6 Randic Molecular Profile K6
Randic分子轮廓K6 		Definition Mol-In Sample
MRM7 Randic Molecular Profile K7
Randic分子轮廓K7 		Definition Mol-In Sample
MRM8 Randic Molecular Profile K8
Randic分子轮廓K8 		Definition Mol-In Sample
MRM9 Randic Molecular Profile K9
Randic分子轮廓K9 		Definition Mol-In Sample
MRM10 Randic Molecular Profile K10
Randic分子轮廓K10 		Definition Mol-In Sample
MRM11 Randic Molecular Profile K11
Randic分子轮廓K11 		Definition Mol-In Sample
MRM12 Randic Molecular Profile K12
Randic分子轮廓K12 		Definition Mol-In Sample
MRM13 Randic Molecular Profile K13
Randic分子轮廓K13 		Definition Mol-In Sample
MRM14 Randic Molecular Profile K14
Randic分子轮廓K14 		Definition Mol-In Sample
MRM15 Randic Molecular Profile K15
Randic分子轮廓K15 		Definition Mol-In Sample
MRM16 Randic Molecular Profile K16
Randic分子轮廓K16 		Definition Mol-In Sample
MRM17 Randic Molecular Profile K17
Randic分子轮廓K17 		Definition Mol-In Sample
MRM18 Randic Molecular Profile K18
Randic分子轮廓K18 		Definition Mol-In Sample
MRM19 Randic Molecular Profile K19
Randic分子轮廓K19 		Definition Mol-In Sample
MRM20 Randic Molecular Profile K20
Randic分子轮廓K20 		Definition Mol-In Sample
MRM21 Randic Shape Profile K1
Randic形状轮廓K1 		Definition Mol-In Sample
MRM22 Randic Shape Profile K2
Randic形状轮廓K2 		Definition Mol-In Sample
MRM23 Randic Shape Profile K3
Randic形状轮廓K3 		Definition Mol-In Sample
MRM24 Randic Shape Profile K4
Randic形状轮廓K4 		Definition Mol-In Sample
MRM25 Randic Shape Profile K5
Randic形状轮廓K5 		Definition Mol-In Sample
MRM26 Randic Shape Profile K6
Randic形状轮廓K6 		Definition Mol-In Sample
MRM27 Randic Shape Profile K7
Randic形状轮廓K7 		Definition Mol-In Sample
MRM28 Randic Shape Profile K8
Randic形状轮廓K8 		Definition Mol-In Sample
MRM29 Randic Shape Profile K9
Randic形状轮廓K9 		Definition Mol-In Sample
MRM30 Randic Shape Profile K10
Randic形状轮廓K10 		Definition Mol-In Sample
MRM31 Randic Shape Profile K11
Randic形状轮廓K11 		Definition Mol-In Sample
MRM32 Randic Shape Profile K12
Randic形状轮廓K12 		Definition Mol-In Sample
MRM33 Randic Shape Profile K13
Randic形状轮廓K13 		Definition Mol-In Sample
MRM34 Randic Shape Profile K14
Randic形状轮廓K14 		Definition Mol-In Sample
MRM35 Randic Shape Profile K15
Randic形状轮廓K15 		Definition Mol-In Sample
MRM36 Randic Shape Profile K16
Randic形状轮廓K16 		Definition Mol-In Sample
MRM37 Randic Shape Profile K17
Randic形状轮廓K17 		Definition Mol-In Sample
MRM38 Randic Shape Profile K18
Randic形状轮廓K18 		Definition Mol-In Sample
MRM39 Randic Shape Profile K19
Randic形状轮廓K19 		Definition Mol-In Sample
MRM40 Randic Shape Profile K20
Randic形状轮廓K20 		Definition Mol-In Sample
MRM41 Average Randic Shape Profile Index (Order 2)
平均Randic形状轮廓指数（2阶） 		Definition Mol-In Sample
*来源 Mol-Instincts 数据库.

几何描述符（56个）

Mol-Instincts 样本位置 : 点击 Mol-In Sample >‘’查看我们的数据’’>"分子描述符" > "12. 几何描述符"

Code#
编号 		Data Name
数据名称 		Determined by*
方法 		Samples
示例
MGD1 Moment of Inertia A
惯性矩A 		Definition Mol-In Sample
MGD2 Moment of Inertia B
惯性矩B 		Definition Mol-In Sample
MGD3 Moment of Inertia C
惯性矩C 		Definition Mol-In Sample
MGD4 XY Shadow
XY投影 		Definition Mol-In Sample
MGD5 XY Shadow / XY Rectangle
XY投影/XY矩形 		Definition Mol-In Sample
MGD6 YZ Shadow
YZ投影 		Definition Mol-In Sample
MGD7 YZ Shadow / YZ Rectangle
YZ投影/YZ矩形 		Definition Mol-In Sample
MGD8 ZX Shadow
ZX投影 		Definition Mol-In Sample
MGD9 ZX Shadow / ZX Rectangle
ZX投影/ZX矩形 		Definition Mol-In Sample
MGD10 Molecular Volume
分子体积 		Definition Mol-In Sample
MGD11 Molecular Volume / XYZ Box
分子体积/XYZ体积 		Definition Mol-In Sample
MGD12 Molecular Surface Area
分子表面积 		Definition Mol-In Sample
MGD13 3D-Wiener Index
3D-Wiener指数 		Definition Mol-In Sample
MGD14 3D-Balaban Index
3D-Balaban指数 		Definition Mol-In Sample
MGD15 3D-Harary Index
3D-Harary指数 		Definition Mol-In Sample
MGD16 Average Geometric Distance Degree
平均几何距离度 		Definition Mol-In Sample
MGD17 Distance/Distance Index
距离/距离指数 		Definition Mol-In Sample
MGD18 Average Distance/Distance Degree
平均距离/距离度 		Definition Mol-In Sample
MGD19 Gravitational Index G1
重力指数G1 		Definition Mol-In Sample
MGD20 Gravitational Index G2 (Bond-Restricted)
重力指数G2（受键约束） 		Definition Mol-In Sample
MGD21 Radius of Gyration (Mass Weighted)
回转半径（质量加权） 		Definition Mol-In Sample
MGD22 Span R
跨度R 		Definition Mol-In Sample
MGD23 Average Span R
平均跨度R 		Definition Mol-In Sample
MGD24 Molecular Eccentricity
分子偏心率 		Definition Mol-In Sample
MGD25 Spherosity Index
球形指数 		Definition Mol-In Sample
MGD26 Asphericity Index
非球形指数 		Definition Mol-In Sample
MGD27 Folding Degree Index
折叠度指数 		Definition Mol-In Sample
MGD28 3D Petitjean Shape Index
3D Petitjean形状指数 		Definition Mol-In Sample
MGD29 Length / Breadth by Whim
WHIM长宽比 		Definition Mol-In Sample
MGD30 Absolute Eigenvalue Sum on Geometry Matrix
几何矩阵上的绝对特征值和 		Definition Mol-In Sample
MGD31 Harmonic Oscillator Model of Aromaticity Index
芳香性指数的谐振子模型 		Definition Mol-In Sample
MGD32 Jug Ring Current Index
环流电流指数 		Definition Mol-In Sample
MGD33 Aromaticity Index
芳香性指数 		Definition Mol-In Sample
MGD34 Homeostasis Model Assessment (HOMA) Total Index
内稳模型评估（HOMA）总指数 		Definition Mol-In Sample
MGD35 CoMMA Displacement (Atomic Masses)
CoMMA位移（原子质量） 		Definition Mol-In Sample
MGD36 CoMMA Quadrupole XX (Atomic Masses)
CoMMA四极矩XX（原子质量） 		Definition Mol-In Sample
MGD37 CoMMA Quadrupole YY (Atomic Masses)
CoMMA四极矩YY（原子质量） 		Definition Mol-In Sample
MGD38 CoMMA Quadrupole ZZ (Atomic Masses)
CoMMA四极矩ZZ（原子质量） 		Definition Mol-In Sample
MGD39 CoMMA Displacement (Atomic van der Waals Volumes)
CoMMA位移（原子范德华体积） 		Definition Mol-In Sample
MGD40 CoMMA Quadrupole XX (Atomic van der Waals Volumes)
CoMMA四极矩XX（原子范德华体积） 		Definition Mol-In Sample
MGD41 CoMMA Quadrupole YY (Atomic van der Waals Volumes)
CoMMA四极矩YY（原子范德华体积） 		Definition Mol-In Sample
MGD42 CoMMA Quadrupole ZZ (Atomic van der Waals Volumes)
CoMMA四极矩ZZ（原子范德华体积） 		Definition Mol-In Sample
MGD43 CoMMA Displacement (Atomic Sanderson Electronegativities)
CoMMA位移（原子桑德森电负性） 		Definition Mol-In Sample
MGD44 CoMMA Quadrupole XX (Atomic Sanderson Electronegativities)
CoMMA四极矩XX（原子桑德森电负性） 		Definition Mol-In Sample
MGD45 CoMMA Quadrupole YY (Atomic Sanderson Electronegativities)
CoMMA四极矩YY（原子桑德森电负性） 		Definition Mol-In Sample
MGD46 CoMMA Quadrupole ZZ (Atomic Sanderson Electronegativities)
CoMMA四极矩ZZ（原子桑德森电负性） 		Definition Mol-In Sample
MGD47 CoMMA Displacement (Atomic Polarizabilities)
CoMMA位移（原子极化率） 		Definition Mol-In Sample
MGD48 CoMMA Quadrupole XX (Atomic Polarizabilities)
CoMMA四极矩XX（原子极化率） 		Definition Mol-In Sample
MGD49 CoMMA Quadrupole YY (Atomic Polarizabilities)
CoMMA四极矩YY（原子极化率） 		Definition Mol-In Sample
MGD50 CoMMA Quadrupole ZZ (Atomic Polarizabilities)
CoMMA四极矩ZZ（原子极化率） 		Definition Mol-In Sample
MGD51 Sum of Geometrical Distances Between N..N
N..N之间的几何距离总和 		Definition Mol-In Sample
MGD52 Sum of Geometrical Distances Between N..O
N..O之间的几何距离总和 		Definition Mol-In Sample
MGD53 Sum of Geometrical Distances Between N..S
N..S之间的几何距离总和 		Definition Mol-In Sample
MGD54 Sum of Geometrical Distances Between O..O
O..O之间的几何距离总和 		Definition Mol-In Sample
MGD55 Sum of Geometrical Distances Between O..S
O..S之间的几何距离总和 		Definition Mol-In Sample
MGD56 Sum of Geometrical Distances Between S..S
S..S之间的几何距离总和 		Definition Mol-In Sample
*来源 Mol-Instincts 数据库.

RDF描述符（150个）

Mol-Instincts 样本位置 : 点击 Mol-In Sample >‘’查看我们的数据’’>"分子描述符" > "13. RDF描述符"

Code#
编号 		Data Name
数据名称 		Determined by*
方法 		Samples
示例
MRD1 RDF S10 (Unweighted)
RDF S10（无权重） 		Definition Mol-In Sample
MRD2 RDF S15 (Unweighted)
RDF S15（无权重） 		Definition Mol-In Sample
MRD3 RDF S20 (Unweighted)
RDF S20（无权重） 		Definition Mol-In Sample
MRD4 RDF S25 (Unweighted)
RDF S25（无权重） 		Definition Mol-In Sample
MRD5 RDF S30 (Unweighted)
RDF S30（无权重） 		Definition Mol-In Sample
MRD6 RDF S35 (Unweighted)
RDF S35（无权重） 		Definition Mol-In Sample
MRD7 RDF S40 (Unweighted)
RDF S40（无权重） 		Definition Mol-In Sample
MRD8 RDF S45 (Unweighted)
RDF S45（无权重） 		Definition Mol-In Sample
MRD9 RDF S50 (Unweighted)
RDF S50（无权重） 		Definition Mol-In Sample
MRD10 RDF S55 (Unweighted)
RDF S55（无权重） 		Definition Mol-In Sample
MRD11 RDF S60 (Unweighted)
RDF S60（无权重） 		Definition Mol-In Sample
MRD12 RDF S65 (Unweighted)
RDF S65（无权重） 		Definition Mol-In Sample
MRD13 RDF S70 (Unweighted)
RDF S70（无权重） 		Definition Mol-In Sample
MRD14 RDF S75 (Unweighted)
RDF S75（无权重） 		Definition Mol-In Sample
MRD15 RDF S80 (Unweighted)
RDF S80（无权重） 		Definition Mol-In Sample
MRD16 RDF S85 (Unweighted)
RDF S85（无权重） 		Definition Mol-In Sample
MRD17 RDF S90 (Unweighted)
RDF S90（无权重） 		Definition Mol-In Sample
MRD18 RDF S95 (Unweighted)
RDF S95（无权重） 		Definition Mol-In Sample
MRD19 RDF S100 (Unweighted)
RDF S100（无权重） 		Definition Mol-In Sample
MRD20 RDF S105 (Unweighted)
RDF S105（无权重） 		Definition Mol-In Sample
MRD21 RDF S110 (Unweighted)
RDF S110（无权重） 		Definition Mol-In Sample
MRD22 RDF S115 (Unweighted)
RDF S115（无权重） 		Definition Mol-In Sample
MRD23 RDF S120 (Unweighted)
RDF S120（无权重） 		Definition Mol-In Sample
MRD24 RDF S125 (Unweighted)
RDF S125（无权重） 		Definition Mol-In Sample
MRD25 RDF S130 (Unweighted)
RDF S130（无权重） 		Definition Mol-In Sample
MRD26 RDF S135 (Unweighted)
RDF S135（无权重） 		Definition Mol-In Sample
MRD27 RDF S140 (Unweighted)
RDF S140（无权重） 		Definition Mol-In Sample
MRD28 RDF S145 (Unweighted)
RDF S145（无权重） 		Definition Mol-In Sample
MRD29 RDF S150 (Unweighted)
RDF S150（无权重） 		Definition Mol-In Sample
MRD30 RDF S155 (Unweighted)
RDF S155（无权重） 		Definition Mol-In Sample
MRD31 RDF S10 (Atomic Masses)
RDF S10（原子质量） 		Definition Mol-In Sample
MRD32 RDF S15 (Atomic Masses)
RDF S15（原子质量） 		Definition Mol-In Sample
MRD33 RDF S20 (Atomic Masses)
RDF S20（原子质量） 		Definition Mol-In Sample
MRD34 RDF S25 (Atomic Masses)
RDF S25（原子质量） 		Definition Mol-In Sample
MRD35 RDF S30 (Atomic Masses)
RDF S30（原子质量） 		Definition Mol-In Sample
MRD36 RDF S35 (Atomic Masses)
RDF S35（原子质量） 		Definition Mol-In Sample
MRD37 RDF S40 (Atomic Masses)
RDF S40（原子质量） 		Definition Mol-In Sample
MRD38 RDF S45 (Atomic Masses)
RDF S45（原子质量） 		Definition Mol-In Sample
MRD39 RDF S50 (Atomic Masses)
RDF S50（原子质量） 		Definition Mol-In Sample
MRD40 RDF S55 (Atomic Masses)
RDF S55（原子质量） 		Definition Mol-In Sample
MRD41 RDF S60 (Atomic Masses)
RDF S60（原子质量） 		Definition Mol-In Sample
MRD42 RDF S65 (Atomic Masses)
RDF S65（原子质量） 		Definition Mol-In Sample
MRD43 RDF S70 (Atomic Masses)
RDF S70（原子质量） 		Definition Mol-In Sample
MRD44 RDF S75 (Atomic Masses)
RDF S75（原子质量） 		Definition Mol-In Sample
MRD45 RDF S80 (Atomic Masses)
RDF S80（原子质量） 		Definition Mol-In Sample
MRD46 RDF S85 (Atomic Masses)
RDF S85（原子质量） 		Definition Mol-In Sample
MRD47 RDF S90 (Atomic Masses)
RDF S90（原子质量） 		Definition Mol-In Sample
MRD48 RDF S95 (Atomic Masses)
RDF S95（原子质量） 		Definition Mol-In Sample
MRD49 RDF S100 (Atomic Masses)
RDF S100（原子质量） 		Definition Mol-In Sample
MRD50 RDF S105 (Atomic Masses)
RDF S105（原子质量） 		Definition Mol-In Sample
MRD51 RDF S110 (Atomic Masses)
RDF S110（原子质量） 		Definition Mol-In Sample
MRD52 RDF S115 (Atomic Masses)
RDF S115（原子质量） 		Definition Mol-In Sample
MRD53 RDF S120 (Atomic Masses)
RDF S120（原子质量） 		Definition Mol-In Sample
MRD54 RDF S125 (Atomic Masses)
RDF S125（原子质量） 		Definition Mol-In Sample
MRD55 RDF S130 (Atomic Masses)
RDF S130（原子质量） 		Definition Mol-In Sample
MRD56 RDF S135 (Atomic Masses)
RDF S135（原子质量） 		Definition Mol-In Sample
MRD57 RDF S140 (Atomic Masses)
RDF S140（原子质量） 		Definition Mol-In Sample
MRD58 RDF S145 (Atomic Masses)
RDF S145（原子质量） 		Definition Mol-In Sample
MRD59 RDF S150 (Atomic Masses)
RDF S150（原子质量） 		Definition Mol-In Sample
MRD60 RDF S155 (Atomic Masses)
RDF S155（原子质量） 		Definition Mol-In Sample
MRD61 RDF S10 (Atomic van der Waals Volumes)
RDF S10（原子范德华体积） 		Definition Mol-In Sample
MRD62 RDF S15 (Atomic van der Waals Volumes)
RDF S15（原子范德华体积） 		Definition Mol-In Sample
MRD63 RDF S20 (Atomic van der Waals Volumes)
RDF S20（原子范德华体积） 		Definition Mol-In Sample
MRD64 RDF S25 (Atomic van der Waals Volumes)
RDF S25（原子范德华体积） 		Definition Mol-In Sample
MRD65 RDF S30 (Atomic van der Waals Volumes)
RDF S30（原子范德华体积） 		Definition Mol-In Sample
MRD66 RDF S35 (Atomic van der Waals Volumes)
RDF S35（原子范德华体积） 		Definition Mol-In Sample
MRD67 RDF S40 (Atomic van der Waals Volumes)
RDF S40（原子范德华体积） 		Definition Mol-In Sample
MRD68 RDF S45 (Atomic van der Waals Volumes)
RDF S45（原子范德华体积） 		Definition Mol-In Sample
MRD69 RDF S50 (Atomic van der Waals Volumes)
RDF S50（原子范德华体积） 		Definition Mol-In Sample
MRD70 RDF S55 (Atomic van der Waals Volumes)
RDF S55（原子范德华体积） 		Definition Mol-In Sample
MRD71 RDF S60 (Atomic van der Waals Volumes)
RDF S60（原子范德华体积） 		Definition Mol-In Sample
MRD72 RDF S65 (Atomic van der Waals Volumes)
RDF S65（原子范德华体积） 		Definition Mol-In Sample
MRD73 RDF S70 (Atomic van der Waals Volumes)
RDF S70（原子范德华体积） 		Definition Mol-In Sample
MRD74 RDF S75 (Atomic van der Waals Volumes)
RDF S75（原子范德华体积） 		Definition Mol-In Sample
MRD75 RDF S80 (Atomic van der Waals Volumes)
RDF S80（原子范德华体积） 		Definition Mol-In Sample
MRD76 RDF S85 (Atomic van der Waals Volumes)
RDF S85（原子范德华体积） 		Definition Mol-In Sample
MRD77 RDF S90 (Atomic van der Waals Volumes)
RDF S90（原子范德华体积） 		Definition Mol-In Sample
MRD78 RDF S95 (Atomic van der Waals Volumes)
RDF S95（原子范德华体积） 		Definition Mol-In Sample
MRD79 RDF S100 (Atomic van der Waals Volumes)
RDF S100（原子范德华体积） 		Definition Mol-In Sample
MRD80 RDF S105 (Atomic van der Waals Volumes)
RDF S105（原子范德华体积） 		Definition Mol-In Sample
MRD81 RDF S110 (Atomic van der Waals Volumes)
RDF S110（原子范德华体积） 		Definition Mol-In Sample
MRD82 RDF S115 (Atomic van der Waals Volumes)
RDF S115（原子范德华体积） 		Definition Mol-In Sample
MRD83 RDF S120 (Atomic van der Waals Volumes)
RDF S120（原子范德华体积） 		Definition Mol-In Sample
MRD84 RDF S125 (Atomic van der Waals Volumes)
RDF S125（原子范德华体积） 		Definition Mol-In Sample
MRD85 RDF S130 (Atomic van der Waals Volumes)
RDF S130（原子范德华体积） 		Definition Mol-In Sample
MRD86 RDF S135 (Atomic van der Waals Volumes)
RDF S135（原子范德华体积） 		Definition Mol-In Sample
MRD87 RDF S140 (Atomic van der Waals Volumes)
RDF S140（原子范德华体积） 		Definition Mol-In Sample
MRD88 RDF S145 (Atomic van der Waals Volumes)
RDF S145（原子范德华体积） 		Definition Mol-In Sample
MRD89 RDF S150 (Atomic van der Waals Volumes)
RDF S150（原子范德华体积） 		Definition Mol-In Sample
MRD90 RDF S155 (Atomic van der Waals Volumes)
RDF S155（原子范德华体积） 		Definition Mol-In Sample
MRD91 RDF S10 (Atomic Sanderson Electronegativities)
RDF S10（原子桑德森电负性） 		Definition Mol-In Sample
MRD92 RDF S15 (Atomic Sanderson Electronegativities)
RDF S15（原子桑德森电负性） 		Definition Mol-In Sample
MRD93 RDF S20 (Atomic Sanderson Electronegativities)
RDF S20（原子桑德森电负性） 		Definition Mol-In Sample
MRD94 RDF S25 (Atomic Sanderson Electronegativities)
RDF S25（原子桑德森电负性） 		Definition Mol-In Sample
MRD95 RDF S30 (Atomic Sanderson Electronegativities)
RDF S30（原子桑德森电负性） 		Definition Mol-In Sample
MRD96 RDF S35 (Atomic Sanderson Electronegativities)
RDF S35（原子桑德森电负性） 		Definition Mol-In Sample
MRD97 RDF S40 (Atomic Sanderson Electronegativities)
RDF S40（原子桑德森电负性） 		Definition Mol-In Sample
MRD98 RDF S45 (Atomic Sanderson Electronegativities)
RDF S45（原子桑德森电负性） 		Definition Mol-In Sample
MRD99 RDF S50 (Atomic Sanderson Electronegativities)
RDF S50（原子桑德森电负性） 		Definition Mol-In Sample
MRD100 RDF S55 (Atomic Sanderson Electronegativities)
RDF S55（原子桑德森电负性） 		Definition Mol-In Sample
MRD101 RDF S60 (Atomic Sanderson Electronegativities)
RDF S60（原子桑德森电负性） 		Definition Mol-In Sample
MRD102 RDF S65 (Atomic Sanderson Electronegativities)
RDF S65（原子桑德森电负性） 		Definition Mol-In Sample
MRD103 RDF S70 (Atomic Sanderson Electronegativities)
RDF S70（原子桑德森电负性） 		Definition Mol-In Sample
MRD104 RDF S75 (Atomic Sanderson Electronegativities)
RDF S75（原子桑德森电负性） 		Definition Mol-In Sample
MRD105 RDF S80 (Atomic Sanderson Electronegativities)
RDF S80（原子桑德森电负性） 		Definition Mol-In Sample
MRD106 RDF S85 (Atomic Sanderson Electronegativities)
RDF S85（原子桑德森电负性） 		Definition Mol-In Sample
MRD107 RDF S90 (Atomic Sanderson Electronegativities)
RDF S90（原子桑德森电负性） 		Definition Mol-In Sample
MRD108 RDF S95 (Atomic Sanderson Electronegativities)
RDF S95（原子桑德森电负性） 		Definition Mol-In Sample
MRD109 RDF S100 (Atomic Sanderson Electronegativities)
RDF S100（原子桑德森电负性） 		Definition Mol-In Sample
MRD110 RDF S105 (Atomic Sanderson Electronegativities)
RDF S105（原子桑德森电负性） 		Definition Mol-In Sample
MRD111 RDF S110 (Atomic Sanderson Electronegativities)
RDF S110（原子桑德森电负性） 		Definition Mol-In Sample
MRD112 RDF S115 (Atomic Sanderson Electronegativities)
RDF S115（原子桑德森电负性） 		Definition Mol-In Sample
MRD113 RDF S120 (Atomic Sanderson Electronegativities)
RDF S120（原子桑德森电负性） 		Definition Mol-In Sample
MRD114 RDF S125 (Atomic Sanderson Electronegativities)
RDF S125（原子桑德森电负性） 		Definition Mol-In Sample
MRD115 RDF S130 (Atomic Sanderson Electronegativities)
RDF S130（原子桑德森电负性） 		Definition Mol-In Sample
MRD116 RDF S135 (Atomic Sanderson Electronegativities)
RDF S135（原子桑德森电负性） 		Definition Mol-In Sample
MRD117 RDF S140 (Atomic Sanderson Electronegativities)
RDF S140（原子桑德森电负性） 		Definition Mol-In Sample
MRD118 RDF S145 (Atomic Sanderson Electronegativities)
RDF S145（原子桑德森电负性） 		Definition Mol-In Sample
MRD119 RDF S150 (Atomic Sanderson Electronegativities)
RDF S150（原子桑德森电负性） 		Definition Mol-In Sample
MRD120 RDF S155 (Atomic Sanderson Electronegativities)
RDF S155（原子桑德森电负性） 		Definition Mol-In Sample
MRD121 RDF S10 (Atomic Polarizabilities)
RDF S10（原子极化率） 		Definition Mol-In Sample
MRD122 RDF S15 (Atomic Polarizabilities)
RDF S15（原子极化率） 		Definition Mol-In Sample
MRD123 RDF S20 (Atomic Polarizabilities)
RDF S20（原子极化率） 		Definition Mol-In Sample
MRD124 RDF S25 (Atomic Polarizabilities)
RDF S25（原子极化率） 		Definition Mol-In Sample
MRD125 RDF S30 (Atomic Polarizabilities)
RDF S30（原子极化率） 		Definition Mol-In Sample
MRD126 RDF S35 (Atomic Polarizabilities)
RDF S35（原子极化率） 		Definition Mol-In Sample
MRD127 RDF S40 (Atomic Polarizabilities)
RDF S40（原子极化率） 		Definition Mol-In Sample
MRD128 RDF S45 (Atomic Polarizabilities)
RDF S45（原子极化率） 		Definition Mol-In Sample
MRD129 RDF S50 (Atomic Polarizabilities)
RDF S50（原子极化率） 		Definition Mol-In Sample
MRD130 RDF S55 (Atomic Polarizabilities)
RDF S55（原子极化率） 		Definition Mol-In Sample
MRD131 RDF S60 (Atomic Polarizabilities)
RDF S60（原子极化率） 		Definition Mol-In Sample
MRD132 RDF S65 (Atomic Polarizabilities)
RDF S65（原子极化率） 		Definition Mol-In Sample
MRD133 RDF S70 (Atomic Polarizabilities)
RDF S70（原子极化率） 		Definition Mol-In Sample
MRD134 RDF S75 (Atomic Polarizabilities)
RDF S75（原子极化率） 		Definition Mol-In Sample
MRD135 RDF S80 (Atomic Polarizabilities)
RDF S80（原子极化率） 		Definition Mol-In Sample
MRD136 RDF S85 (Atomic Polarizabilities)
RDF S85（原子极化率） 		Definition Mol-In Sample
MRD137 RDF S90 (Atomic Polarizabilities)
RDF S90（原子极化率） 		Definition Mol-In Sample
MRD138 RDF S95 (Atomic Polarizabilities)
RDF S95（原子极化率） 		Definition Mol-In Sample
MRD139 RDF S100 (Atomic Polarizabilities)
RDF S100（原子极化率） 		Definition Mol-In Sample
MRD140 RDF S105 (Atomic Polarizabilities)
RDF S105（原子极化率） 		Definition Mol-In Sample
MRD141 RDF S110 (Atomic Polarizabilities)
RDF S110（原子极化率） 		Definition Mol-In Sample
MRD142 RDF S115 (Atomic Polarizabilities)
RDF S115（原子极化率） 		Definition Mol-In Sample
MRD143 RDF S120 (Atomic Polarizabilities)
RDF S120（原子极化率） 		Definition Mol-In Sample
MRD144 RDF S125 (Atomic Polarizabilities)
RDF S125（原子极化率） 		Definition Mol-In Sample
MRD145 RDF S130 (Atomic Polarizabilities)
RDF S130（原子极化率） 		Definition Mol-In Sample
MRD146 RDF S135 (Atomic Polarizabilities)
RDF S135（原子极化率） 		Definition Mol-In Sample
MRD147 RDF S140 (Atomic Polarizabilities)
RDF S140（原子极化率） 		Definition Mol-In Sample
MRD148 RDF S145 (Atomic Polarizabilities)
RDF S145（原子极化率） 		Definition Mol-In Sample
MRD149 RDF S150 (Atomic Polarizabilities)
RDF S150（原子极化率） 		Definition Mol-In Sample
MRD150 RDF S155 (Atomic Polarizabilities)
RDF S155（原子极化率） 		Definition Mol-In Sample
*来源 Mol-Instincts 数据库.

3D-MoRSE描述符（160个）

Mol-Instincts 样本位置 : 点击 Mol-In Sample >‘’查看我们的数据’’>"分子描述符" > "14. 3D-MoRSE描述符"

Code#
编号 		Data Name
数据名称 		Determined by*
方法 		Samples
示例
M3D1 3D-MoRSE S1 (Unweighted)
3D-MoRSE S1 (无权重) 		Definition Mol-In Sample
M3D2 3D-MoRSE S2 (Unweighted)
3D-MoRSE S2 (无权重) 		Definition Mol-In Sample
M3D3 3D-MoRSE S3 (Unweighted)
3D-MoRSE S3 (无权重) 		Definition Mol-In Sample
M3D4 3D-MoRSE S4 (Unweighted)
3D-MoRSE S4 (无权重) 		Definition Mol-In Sample
M3D5 3D-MoRSE S5 (Unweighted)
3D-MoRSE S5 (无权重) 		Definition Mol-In Sample
M3D6 3D-MoRSE S6 (Unweighted)
3D-MoRSE S6 (无权重) 		Definition Mol-In Sample
M3D7 3D-MoRSE S7 (Unweighted)
3D-MoRSE S7 (无权重) 		Definition Mol-In Sample
M3D8 3D-MoRSE S8 (Unweighted)
3D-MoRSE S8 (无权重) 		Definition Mol-In Sample
M3D9 3D-MoRSE S9 (Unweighted)
3D-MoRSE S9 (无权重) 		Definition Mol-In Sample
M3D10 3D-MoRSE S10 (Unweighted)
3D-MoRSE S10 (无权重) 		Definition Mol-In Sample
M3D11 3D-MoRSE S11 (Unweighted)
3D-MoRSE S11 (无权重) 		Definition Mol-In Sample
M3D12 3D-MoRSE S12 (Unweighted)
3D-MoRSE S12 (无权重) 		Definition Mol-In Sample
M3D13 3D-MoRSE S13 (Unweighted)
3D-MoRSE S13 (无权重) 		Definition Mol-In Sample
M3D14 3D-MoRSE S14 (Unweighted)
3D-MoRSE S14 (无权重) 		Definition Mol-In Sample
M3D15 3D-MoRSE S15 (Unweighted)
3D-MoRSE S15 (无权重) 		Definition Mol-In Sample
M3D16 3D-MoRSE S16 (Unweighted)
3D-MoRSE S16 (无权重) 		Definition Mol-In Sample
M3D17 3D-MoRSE S17 (Unweighted)
3D-MoRSE S17 (无权重) 		Definition Mol-In Sample
M3D18 3D-MoRSE S18 (Unweighted)
3D-MoRSE S18 (无权重) 		Definition Mol-In Sample
M3D19 3D-MoRSE S19 (Unweighted)
3D-MoRSE S19 (无权重) 		Definition Mol-In Sample
M3D20 3D-MoRSE S20 (Unweighted)
3D-MoRSE S20 (无权重) 		Definition Mol-In Sample
M3D21 3D-MoRSE S21 (Unweighted)
3D-MoRSE S21 (无权重) 		Definition Mol-In Sample
M3D22 3D-MoRSE S22 (Unweighted)
3D-MoRSE S22 (无权重) 		Definition Mol-In Sample
M3D23 3D-MoRSE S23 (Unweighted)
3D-MoRSE S23 (无权重) 		Definition Mol-In Sample
M3D24 3D-MoRSE S24 (Unweighted)
3D-MoRSE S24 (无权重) 		Definition Mol-In Sample
M3D25 3D-MoRSE S25 (Unweighted)
3D-MoRSE S25 (无权重) 		Definition Mol-In Sample
M3D26 3D-MoRSE S26 (Unweighted)
3D-MoRSE S26 (无权重) 		Definition Mol-In Sample
M3D27 3D-MoRSE S27 (Unweighted)
3D-MoRSE S27 (无权重) 		Definition Mol-In Sample
M3D28 3D-MoRSE S28 (Unweighted)
3D-MoRSE S28 (无权重) 		Definition Mol-In Sample
M3D29 3D-MoRSE S29 (Unweighted)
3D-MoRSE S29 (无权重) 		Definition Mol-In Sample
M3D30 3D-MoRSE S30 (Unweighted)
3D-MoRSE S30 (无权重) 		Definition Mol-In Sample
M3D31 3D-MoRSE S31 (Unweighted)
3D-MoRSE S31 (无权重) 		Definition Mol-In Sample
M3D32 3D-MoRSE S32 (Unweighted)
3D-MoRSE S32 (无权重) 		Definition Mol-In Sample
M3D33 3D-MoRSE S1 (Atomic Masses)
3D-MoRSE S1 (原子质量) 		Definition Mol-In Sample
M3D34 3D-MoRSE S2 (Atomic Masses)
3D-MoRSE S2 (原子质量) 		Definition Mol-In Sample
M3D35 3D-MoRSE S3 (Atomic Masses)
3D-MoRSE S3 (原子质量) 		Definition Mol-In Sample
M3D36 3D-MoRSE S4 (Atomic Masses)
3D-MoRSE S4 (原子质量) 		Definition Mol-In Sample
M3D37 3D-MoRSE S5 (Atomic Masses)
3D-MoRSE S5 (原子质量) 		Definition Mol-In Sample
M3D38 3D-MoRSE S6 (Atomic Masses)
3D-MoRSE S6 (原子质量) 		Definition Mol-In Sample
M3D39 3D-MoRSE S7 (Atomic Masses)
3D-MoRSE S7 (原子质量) 		Definition Mol-In Sample
M3D40 3D-MoRSE S8 (Atomic Masses)
3D-MoRSE S8 (原子质量) 		Definition Mol-In Sample
M3D41 3D-MoRSE S9 (Atomic Masses)
3D-MoRSE S9 (原子质量) 		Definition Mol-In Sample
M3D42 3D-MoRSE S10 (Atomic Masses)
3D-MoRSE S10 (原子质量) 		Definition Mol-In Sample
M3D43 3D-MoRSE S11 (Atomic Masses)
3D-MoRSE S11 (原子质量) 		Definition Mol-In Sample
M3D44 3D-MoRSE S12 (Atomic Masses)
3D-MoRSE S12 (原子质量) 		Definition Mol-In Sample
M3D45 3D-MoRSE S13 (Atomic Masses)
3D-MoRSE S13 (原子质量) 		Definition Mol-In Sample
M3D46 3D-MoRSE S14 (Atomic Masses)
3D-MoRSE S14 (原子质量) 		Definition Mol-In Sample
M3D47 3D-MoRSE S15 (Atomic Masses)
3D-MoRSE S15 (原子质量) 		Definition Mol-In Sample
M3D48 3D-MoRSE S16 (Atomic Masses)
3D-MoRSE S16 (原子质量) 		Definition Mol-In Sample
M3D49 3D-MoRSE S17 (Atomic Masses)
3D-MoRSE S17 (原子质量) 		Definition Mol-In Sample
M3D50 3D-MoRSE S18 (Atomic Masses)
3D-MoRSE S18 (原子质量) 		Definition Mol-In Sample
M3D51 3D-MoRSE S19 (Atomic Masses)
3D-MoRSE S19 (原子质量) 		Definition Mol-In Sample
M3D52 3D-MoRSE S20 (Atomic Masses)
3D-MoRSE S20 (原子质量) 		Definition Mol-In Sample
M3D53 3D-MoRSE S21 (Atomic Masses)
3D-MoRSE S21 (原子质量) 		Definition Mol-In Sample
M3D54 3D-MoRSE S22 (Atomic Masses)
3D-MoRSE S22 (原子质量) 		Definition Mol-In Sample
M3D55 3D-MoRSE S23 (Atomic Masses)
3D-MoRSE S23 (原子质量) 		Definition Mol-In Sample
M3D56 3D-MoRSE S24 (Atomic Masses)
3D-MoRSE S24 (原子质量) 		Definition Mol-In Sample
M3D57 3D-MoRSE S25 (Atomic Masses)
3D-MoRSE S25 (原子质量) 		Definition Mol-In Sample
M3D58 3D-MoRSE S26 (Atomic Masses)
3D-MoRSE S26 (原子质量) 		Definition Mol-In Sample
M3D59 3D-MoRSE S27 (Atomic Masses)
3D-MoRSE S27 (原子质量) 		Definition Mol-In Sample
M3D60 3D-MoRSE S28 (Atomic Masses)
3D-MoRSE S28 (原子质量) 		Definition Mol-In Sample
M3D61 3D-MoRSE S29 (Atomic Masses)
3D-MoRSE S29 (原子质量) 		Definition Mol-In Sample
M3D62 3D-MoRSE S30 (Atomic Masses)
3D-MoRSE S30 (原子质量) 		Definition Mol-In Sample
M3D63 3D-MoRSE S31 (Atomic Masses)
3D-MoRSE S31 (原子质量) 		Definition Mol-In Sample
M3D64 3D-MoRSE S32 (Atomic Masses)
3D-MoRSE S32 (原子质量) 		Definition Mol-In Sample
M3D65 3D-MoRSE S1 (Atomic van der Waals Volumes)
3D-MoRSE S1 (原子范德华体积) 		Definition Mol-In Sample
M3D66 3D-MoRSE S2 (Atomic van der Waals Volumes)
3D-MoRSE S2 (原子范德华体积) 		Definition Mol-In Sample
M3D67 3D-MoRSE S3 (Atomic van der Waals Volumes)
3D-MoRSE S3 (原子范德华体积) 		Definition Mol-In Sample
M3D68 3D-MoRSE S4 (Atomic van der Waals Volumes)
3D-MoRSE S4 (原子范德华体积) 		Definition Mol-In Sample
M3D69 3D-MoRSE S5 (Atomic van der Waals Volumes)
3D-MoRSE S5 (原子范德华体积) 		Definition Mol-In Sample
M3D70 3D-MoRSE S6 (Atomic van der Waals Volumes)
3D-MoRSE S6 (原子范德华体积) 		Definition Mol-In Sample
M3D71 3D-MoRSE S7 (Atomic van der Waals Volumes)
3D-MoRSE S7 (原子范德华体积) 		Definition Mol-In Sample
M3D72 3D-MoRSE S8 (Atomic van der Waals Volumes)
3D-MoRSE S8 (原子范德华体积) 		Definition Mol-In Sample
M3D73 3D-MoRSE S9 (Atomic van der Waals Volumes)
3D-MoRSE S9 (原子范德华体积) 		Definition Mol-In Sample
M3D74 3D-MoRSE S10 (Atomic van der Waals Volumes)
3D-MoRSE S10 (原子范德华体积) 		Definition Mol-In Sample
M3D75 3D-MoRSE S11 (Atomic van der Waals Volumes)
3D-MoRSE S11 (原子范德华体积) 		Definition Mol-In Sample
M3D76 3D-MoRSE S12 (Atomic van der Waals Volumes)
3D-MoRSE S12 (原子范德华体积) 		Definition Mol-In Sample
M3D77 3D-MoRSE S13 (Atomic van der Waals Volumes)
3D-MoRSE S13 (原子范德华体积) 		Definition Mol-In Sample
M3D78 3D-MoRSE S14 (Atomic van der Waals Volumes)
3D-MoRSE S14 (原子范德华体积) 		Definition Mol-In Sample
M3D79 3D-MoRSE S15 (Atomic van der Waals Volumes)
3D-MoRSE S15 (原子范德华体积) 		Definition Mol-In Sample
M3D80 3D-MoRSE S16 (Atomic van der Waals Volumes)
3D-MoRSE S16 (原子范德华体积) 		Definition Mol-In Sample
M3D81 3D-MoRSE S17 (Atomic van der Waals Volumes)
3D-MoRSE S17 (原子范德华体积) 		Definition Mol-In Sample
M3D82 3D-MoRSE S18 (Atomic van der Waals Volumes)
3D-MoRSE S18 (原子范德华体积) 		Definition Mol-In Sample
M3D83 3D-MoRSE S19 (Atomic van der Waals Volumes)
3D-MoRSE S19 (原子范德华体积) 		Definition Mol-In Sample
M3D84 3D-MoRSE S20 (Atomic van der Waals Volumes)
3D-MoRSE S20 (原子范德华体积) 		Definition Mol-In Sample
M3D85 3D-MoRSE S21 (Atomic van der Waals Volumes)
3D-MoRSE S21 (原子范德华体积) 		Definition Mol-In Sample
M3D86 3D-MoRSE S22 (Atomic van der Waals Volumes)
3D-MoRSE S22 (原子范德华体积) 		Definition Mol-In Sample
M3D87 3D-MoRSE S23 (Atomic van der Waals Volumes)
3D-MoRSE S23 (原子范德华体积) 		Definition Mol-In Sample
M3D88 3D-MoRSE S24 (Atomic van der Waals Volumes)
3D-MoRSE S24 (原子范德华体积) 		Definition Mol-In Sample
M3D89 3D-MoRSE S25 (Atomic van der Waals Volumes)
3D-MoRSE S25 (原子范德华体积) 		Definition Mol-In Sample
M3D90 3D-MoRSE S26 (Atomic van der Waals Volumes)
3D-MoRSE S26 (原子范德华体积) 		Definition Mol-In Sample
M3D91 3D-MoRSE S27 (Atomic van der Waals Volumes)
3D-MoRSE S27 (原子范德华体积) 		Definition Mol-In Sample
M3D92 3D-MoRSE S28 (Atomic van der Waals Volumes)
3D-MoRSE S28 (原子范德华体积) 		Definition Mol-In Sample
M3D93 3D-MoRSE S29 (Atomic van der Waals Volumes)
3D-MoRSE S29 (原子范德华体积) 		Definition Mol-In Sample
M3D94 3D-MoRSE S30 (Atomic van der Waals Volumes)
3D-MoRSE S30 (原子范德华体积) 		Definition Mol-In Sample
M3D95 3D-MoRSE S31 (Atomic van der Waals Volumes)
3D-MoRSE S31 (原子范德华体积) 		Definition Mol-In Sample
M3D96 3D-MoRSE S32 (Atomic van der Waals Volumes)
3D-MoRSE S32 (原子范德华体积) 		Definition Mol-In Sample
M3D97 3D-MoRSE S1 (Atomic Sanderson Electronegativities)
3D-MoRSE S1 (原子桑德森电负性) 		Definition Mol-In Sample
M3D98 3D-MoRSE S2 (Atomic Sanderson Electronegativities)
3D-MoRSE S2 (原子桑德森电负性) 		Definition Mol-In Sample
M3D99 3D-MoRSE S3 (Atomic Sanderson Electronegativities)
3D-MoRSE S3 (原子桑德森电负性) 		Definition Mol-In Sample
M3D100 3D-MoRSE S4 (Atomic Sanderson Electronegativities)
3D-MoRSE S4 (原子桑德森电负性) 		Definition Mol-In Sample
M3D101 3D-MoRSE S5 (Atomic Sanderson Electronegativities)
3D-MoRSE S5 (原子桑德森电负性) 		Definition Mol-In Sample
M3D102 3D-MoRSE S6 (Atomic Sanderson Electronegativities)
3D-MoRSE S6 (原子桑德森电负性) 		Definition Mol-In Sample
M3D103 3D-MoRSE S7 (Atomic Sanderson Electronegativities)
3D-MoRSE S7 (原子桑德森电负性) 		Definition Mol-In Sample
M3D104 3D-MoRSE S8 (Atomic Sanderson Electronegativities)
3D-MoRSE S8 (原子桑德森电负性) 		Definition Mol-In Sample
M3D105 3D-MoRSE S9 (Atomic Sanderson Electronegativities)
3D-MoRSE S9 (原子桑德森电负性) 		Definition Mol-In Sample
M3D106 3D-MoRSE S10 (Atomic Sanderson Electronegativities)
3D-MoRSE S10 (原子桑德森电负性) 		Definition Mol-In Sample
M3D107 3D-MoRSE S11 (Atomic Sanderson Electronegativities)
3D-MoRSE S11 (原子桑德森电负性) 		Definition Mol-In Sample
M3D108 3D-MoRSE S12 (Atomic Sanderson Electronegativities)
3D-MoRSE S12 (原子桑德森电负性) 		Definition Mol-In Sample
M3D109 3D-MoRSE S13 (Atomic Sanderson Electronegativities)
3D-MoRSE S13 (原子桑德森电负性) 		Definition Mol-In Sample
M3D110 3D-MoRSE S14 (Atomic Sanderson Electronegativities)
3D-MoRSE S14 (原子桑德森电负性) 		Definition Mol-In Sample
M3D111 3D-MoRSE S15 (Atomic Sanderson Electronegativities)
3D-MoRSE S15 (原子桑德森电负性) 		Definition Mol-In Sample
M3D112 3D-MoRSE S16 (Atomic Sanderson Electronegativities)
3D-MoRSE S16 (原子桑德森电负性) 		Definition Mol-In Sample
M3D113 3D-MoRSE S17 (Atomic Sanderson Electronegativities)
3D-MoRSE S17 (原子桑德森电负性) 		Definition Mol-In Sample
M3D114 3D-MoRSE S18 (Atomic Sanderson Electronegativities)
3D-MoRSE S18 (原子桑德森电负性) 		Definition Mol-In Sample
M3D115 3D-MoRSE S19 (Atomic Sanderson Electronegativities)
3D-MoRSE S19 (原子桑德森电负性) 		Definition Mol-In Sample
M3D116 3D-MoRSE S20 (Atomic Sanderson Electronegativities)
3D-MoRSE S20 (原子桑德森电负性) 		Definition Mol-In Sample
M3D117 3D-MoRSE S21 (Atomic Sanderson Electronegativities)
3D-MoRSE S21 (原子桑德森电负性) 		Definition Mol-In Sample
M3D118 3D-MoRSE S22 (Atomic Sanderson Electronegativities)
3D-MoRSE S22 (原子桑德森电负性) 		Definition Mol-In Sample
M3D119 3D-MoRSE S23 (Atomic Sanderson Electronegativities)
3D-MoRSE S23 (原子桑德森电负性) 		Definition Mol-In Sample
M3D120 3D-MoRSE S24 (Atomic Sanderson Electronegativities)
3D-MoRSE S24 (原子桑德森电负性) 		Definition Mol-In Sample
M3D121 3D-MoRSE S25 (Atomic Sanderson Electronegativities)
3D-MoRSE S25 (原子桑德森电负性) 		Definition Mol-In Sample
M3D122 3D-MoRSE S26 (Atomic Sanderson Electronegativities)
3D-MoRSE S26 (原子桑德森电负性) 		Definition Mol-In Sample
M3D123 3D-MoRSE S27 (Atomic Sanderson Electronegativities)
3D-MoRSE S27 (原子桑德森电负性) 		Definition Mol-In Sample
M3D124 3D-MoRSE S28 (Atomic Sanderson Electronegativities)
3D-MoRSE S28 (原子桑德森电负性) 		Definition Mol-In Sample
M3D125 3D-MoRSE S29 (Atomic Sanderson Electronegativities)
3D-MoRSE S29 (原子桑德森电负性) 		Definition Mol-In Sample
M3D126 3D-MoRSE S30 (Atomic Sanderson Electronegativities)
3D-MoRSE S30 (原子桑德森电负性) 		Definition Mol-In Sample
M3D127 3D-MoRSE S31 (Atomic Sanderson Electronegativities)
3D-MoRSE S31 (原子桑德森电负性) 		Definition Mol-In Sample
M3D128 3D-MoRSE S32 (Atomic Sanderson Electronegativities)
3D-MoRSE S32 (原子桑德森电负性) 		Definition Mol-In Sample
M3D129 3D-MoRSE S1 (Atomic Polarizabilities)
3D-MoRSE S1 (原子极化率) 		Definition Mol-In Sample
M3D130 3D-MoRSE S2 (Atomic Polarizabilities)
3D-MoRSE S2 (原子极化率) 		Definition Mol-In Sample
M3D131 3D-MoRSE S3 (Atomic Polarizabilities)
3D-MoRSE S3 (原子极化率) 		Definition Mol-In Sample
M3D132 3D-MoRSE S4 (Atomic Polarizabilities)
3D-MoRSE S4 (原子极化率) 		Definition Mol-In Sample
M3D133 3D-MoRSE S5 (Atomic Polarizabilities)
3D-MoRSE S5 (原子极化率) 		Definition Mol-In Sample
M3D134 3D-MoRSE S6 (Atomic Polarizabilities)
3D-MoRSE S6 (原子极化率) 		Definition Mol-In Sample
M3D135 3D-MoRSE S7 (Atomic Polarizabilities)
3D-MoRSE S7 (原子极化率) 		Definition Mol-In Sample
M3D136 3D-MoRSE S8 (Atomic Polarizabilities)
3D-MoRSE S8 (原子极化率) 		Definition Mol-In Sample
M3D137 3D-MoRSE S9 (Atomic Polarizabilities)
3D-MoRSE S9 (原子极化率) 		Definition Mol-In Sample
M3D138 3D-MoRSE S10 (Atomic Polarizabilities)
3D-MoRSE S10 (原子极化率) 		Definition Mol-In Sample
M3D139 3D-MoRSE S11 (Atomic Polarizabilities)
3D-MoRSE S11 (原子极化率) 		Definition Mol-In Sample
M3D140 3D-MoRSE S12 (Atomic Polarizabilities)
3D-MoRSE S12 (原子极化率) 		Definition Mol-In Sample
M3D141 3D-MoRSE S13 (Atomic Polarizabilities)
3D-MoRSE S13 (原子极化率) 		Definition Mol-In Sample
M3D142 3D-MoRSE S14 (Atomic Polarizabilities)
3D-MoRSE S14 (原子极化率) 		Definition Mol-In Sample
M3D143 3D-MoRSE S15 (Atomic Polarizabilities)
3D-MoRSE S15 (原子极化率) 		Definition Mol-In Sample
M3D144 3D-MoRSE S16 (Atomic Polarizabilities)
3D-MoRSE S16 (原子极化率) 		Definition Mol-In Sample
M3D145 3D-MoRSE S17 (Atomic Polarizabilities)
3D-MoRSE S17 (原子极化率) 		Definition Mol-In Sample
M3D146 3D-MoRSE S18 (Atomic Polarizabilities)
3D-MoRSE S18 (原子极化率) 		Definition Mol-In Sample
M3D147 3D-MoRSE S19 (Atomic Polarizabilities)
3D-MoRSE S19 (原子极化率) 		Definition Mol-In Sample
M3D148 3D-MoRSE S20 (Atomic Polarizabilities)
3D-MoRSE S20 (原子极化率) 		Definition Mol-In Sample
M3D149 3D-MoRSE S21 (Atomic Polarizabilities)
3D-MoRSE S21 (原子极化率) 		Definition Mol-In Sample
M3D150 3D-MoRSE S22 (Atomic Polarizabilities)
3D-MoRSE S22 (原子极化率) 		Definition Mol-In Sample
M3D151 3D-MoRSE S23 (Atomic Polarizabilities)
3D-MoRSE S23 (原子极化率) 		Definition Mol-In Sample
M3D152 3D-MoRSE S24 (Atomic Polarizabilities)
3D-MoRSE S24 (原子极化率) 		Definition Mol-In Sample
M3D153 3D-MoRSE S25 (Atomic Polarizabilities)
3D-MoRSE S25 (原子极化率) 		Definition Mol-In Sample
M3D154 3D-MoRSE S26 (Atomic Polarizabilities)
3D-MoRSE S26 (原子极化率) 		Definition Mol-In Sample
M3D155 3D-MoRSE S27 (Atomic Polarizabilities)
3D-MoRSE S27 (原子极化率) 		Definition Mol-In Sample
M3D156 3D-MoRSE S28 (Atomic Polarizabilities)
3D-MoRSE S28 (原子极化率) 		Definition Mol-In Sample
M3D157 3D-MoRSE S29 (Atomic Polarizabilities)
3D-MoRSE S29 (原子极化率) 		Definition Mol-In Sample
M3D158 3D-MoRSE S30 (Atomic Polarizabilities)
3D-MoRSE S30 (原子极化率) 		Definition Mol-In Sample
M3D159 3D-MoRSE S31 (Atomic Polarizabilities)
3D-MoRSE S31 (原子极化率) 		Definition Mol-In Sample
M3D160 3D-MoRSE S32 (Atomic Polarizabilities)
3D-MoRSE S32 (原子极化率) 		Definition Mol-In Sample
*来源 Mol-Instincts 数据库.

WHIM描述符（99个）

Mol-Instincts 样本位置 : 点击 Mol-In Sample >‘’查看我们的数据’’>"分子描述符" > "15. WHIM描述符"

Code#
编号 		Data Name
数据名称 		Determined by*
方法 		Samples
示例
MWD1 1st Comp. Directional WHIM Size (Unweighted)
第一成分方向的WHIM大小（无权重） 		Definition Mol-In Sample
MWD2 2nd Comp. Directional WHIM Size (Unweighted)
第二成分方向的WHIM大小（无权重） 		Definition Mol-In Sample
MWD3 3rd Comp. Directional WHIM Size (Unweighted)
第三成分方向的WHIM大小（无权重） 		Definition Mol-In Sample
MWD4 1st Comp. Directional WHIM Shape (Unweighted)
第一成分方向的WHIM形状（无权重） 		Definition Mol-In Sample
MWD5 2nd Comp. Directional WHIM Shape (Unweighted)
第二成分方向的WHIM形状（无权重） 		Definition Mol-In Sample
MWD6 1st Comp. Directional WHIM Symmetry (Unweighted)
第一成分方向的WHIM对称性（无权重） 		Definition Mol-In Sample
MWD7 2nd Comp. Directional WHIM Symmetry (Unweighted)
第二成分方向的WHIM对称性（无权重） 		Definition Mol-In Sample
MWD8 3rd Comp. Directional WHIM Symmetry (Unweighted)
第三成分方向的WHIM对称性（无权重） 		Definition Mol-In Sample
MWD9 1st Comp. Directional WHIM Accessibility (Unweighted)
第一成分方向的WHIM可访问性（无权重） 		Definition Mol-In Sample
MWD10 2nd Comp. Directional WHIM Accessibility (Unweighted)
第二成分方向的WHIM可访问性（无权重） 		Definition Mol-In Sample
MWD11 3rd Comp. Directional WHIM Accessibility (Unweighted)
第三成分方向的WHIM可访问性（无权重） 		Definition Mol-In Sample
MWD12 1st Comp. Directional WHIM Size (Atomic Masses)
第一成分方向的WHIM大小（原子质量） 		Definition Mol-In Sample
MWD13 2nd Comp. Directional WHIM Size (Atomic Masses)
第二成分方向的WHIM大小（原子质量） 		Definition Mol-In Sample
MWD14 3rd Comp. Directional WHIM Size (Atomic Masses)
第三成分方向的WHIM大小（原子质量） 		Definition Mol-In Sample
MWD15 1st Comp. Directional WHIM Shape (Atomic Masses)
第一成分方向的WHIM形状（原子质量） 		Definition Mol-In Sample
MWD16 2nd Comp. Directional WHIM Shape (Atomic Masses)
第二成分方向的WHIM形状（原子质量） 		Definition Mol-In Sample
MWD17 1st Comp. Directional WHIM Symmetry (Atomic Masses)
第一成分方向的WHIM对称性（原子质量） 		Definition Mol-In Sample
MWD18 2nd Comp. Directional WHIM Symmetry (Atomic Masses)
第二成分方向的WHIM对称性（原子质量） 		Definition Mol-In Sample
MWD19 3rd Comp. Directional WHIM Symmetry (Atomic Masses)
第三成分方向的WHIM对称性（原子质量） 		Definition Mol-In Sample
MWD20 1st Comp. Directional WHIM Accessibility (Atomic Masses)
第一成分方向的WHIM可访问性（原子质量） 		Definition Mol-In Sample
MWD21 2nd Comp. Directional WHIM Accessibility (Atomic Masses)
第二成分方向的WHIM可访问性（原子质量） 		Definition Mol-In Sample
MWD22 3rd Comp. Directional WHIM Accessibility (Atomic Masses)
第三成分方向的WHIM可访问性（原子质量） 		Definition Mol-In Sample
MWD23 1st Comp. Directional WHIM Size (Atomic van der Waals Volumes)
第一成分方向的WHIM大小（原子范德华体积） 		Definition Mol-In Sample
MWD24 2nd Comp. Directional WHIM Size (Atomic van der Waals Volumes)
第二成分方向的WHIM大小（原子范德华体积） 		Definition Mol-In Sample
MWD25 3rd Comp. Directional WHIM Size (Atomic van der Waals Volumes)
第三成分方向的WHIM大小（原子范德华体积） 		Definition Mol-In Sample
MWD26 1st Comp. Directional WHIM Shape (Atomic van der Waals Volumes)
第一成分方向的WHIM形状（原子范德华体积） 		Definition Mol-In Sample
MWD27 2nd Comp. Directional WHIM Shape (Atomic van der Waals Volumes)
第二成分方向的WHIM形状（原子范德华体积） 		Definition Mol-In Sample
MWD28 1st Comp. Directional WHIM Symmetry (Atomic van der Waals Volumes)
第一成分方向的WHIM对称性（原子范德华体积） 		Definition Mol-In Sample
MWD29 2nd Comp. Directional WHIM Symmetry (Atomic van der Waals Volumes)
第二成分方向的WHIM对称性（原子范德华体积） 		Definition Mol-In Sample
MWD30 3rd Comp. Directional WHIM Symmetry (Atomic van der Waals Volumes)
第三成分方向的WHIM对称性（原子范德华体积） 		Definition Mol-In Sample
MWD31 1st Comp. Directional WHIM Accessibility (Atomic van der Waals Volumes)
第一成分方向的WHIM可访问性（原子范德华体积） 		Definition Mol-In Sample
MWD32 2nd Comp. Directional WHIM Accessibility (Atomic van der Waals Volumes)
第二成分方向的WHIM可访问性（原子范德华体积） 		Definition Mol-In Sample
MWD33 3rd Comp. Directional WHIM Accessibility (Atomic van der Waals Volumes)
第三成分方向的WHIM可访问性（原子范德华体积） 		Definition Mol-In Sample
MWD34 1st Comp. Directional WHIM Size (Atomic Sanderson Electronegativities)
第一成分方向的WHIM大小（原子桑德森电负性） 		Definition Mol-In Sample
MWD35 2nd Comp. Directional WHIM Size (Atomic Sanderson Electronegativities)
第二成分方向的WHIM大小（原子桑德森电负性） 		Definition Mol-In Sample
MWD36 3rd Comp. Directional WHIM Size (Atomic Sanderson Electronegativities)
第三成分方向的WHIM大小（原子桑德森电负性） 		Definition Mol-In Sample
MWD37 1st Comp. Directional WHIM Shape (Atomic Sanderson Electronegativities)
第一成分方向的WHIM形状（原子桑德森电负性） 		Definition Mol-In Sample
MWD38 2nd Comp. Directional WHIM Shape (Atomic Sanderson Electronegativities)
第二成分方向的WHIM形状（原子桑德森电负性） 		Definition Mol-In Sample
MWD39 1st Comp. Directional WHIM Symmetry (Atomic Sanderson Electronegativities)
第一成分方向的WHIM对称性（原子桑德森电负性） 		Definition Mol-In Sample
MWD40 2nd Comp. Directional WHIM Symmetry (Atomic Sanderson Electronegativities)
第二成分方向的WHIM对称性（原子桑德森电负性） 		Definition Mol-In Sample
MWD41 3rd Comp. Directional WHIM Symmetry (Atomic Sanderson Electronegativities)
第三成分方向的WHIM对称性（原子桑德森电负性） 		Definition Mol-In Sample
MWD42 1st Comp. Directional WHIM Accessibility (Atomic Sanderson Electronegativities)
第一成分方向的WHIM可访问性（原子桑德森电负性） 		Definition Mol-In Sample
MWD43 2nd Comp. Directional WHIM Accessibility (Atomic Sanderson Electronegativities)
第二成分方向的WHIM可访问性（原子桑德森电负性） 		Definition Mol-In Sample
MWD44 3rd Comp. Directional WHIM Accessibility (Atomic Sanderson Electronegativities)
第三成分方向的WHIM可访问性（原子桑德森电负性） 		Definition Mol-In Sample
MWD45 1st Comp. Directional WHIM Size (Atomic Polarizabilities)
第一成分方向的WHIM大小（原子极化率） 		Definition Mol-In Sample
MWD46 2nd Comp. Directional WHIM Size (Atomic Polarizabilities)
第二成分方向的WHIM大小（原子极化率） 		Definition Mol-In Sample
MWD47 3rd Comp. Directional WHIM Size (Atomic Polarizabilities)
第三成分方向的WHIM大小（原子极化率） 		Definition Mol-In Sample
MWD48 1st Comp. Directional WHIM Shape (Atomic Polarizabilities)
第一成分方向的WHIM形状（原子极化率） 		Definition Mol-In Sample
MWD49 2nd Comp. Directional WHIM Shape (Atomic Polarizabilities)
第二成分方向的WHIM形状（原子极化率） 		Definition Mol-In Sample
MWD50 1st Comp. Directional WHIM Symmetry (Atomic Polarizabilities)
第一成分方向的WHIM对称性（原子极化率） 		Definition Mol-In Sample
MWD51 2nd Comp. Directional WHIM Symmetry (Atomic Polarizabilities)
第二成分方向的WHIM对称性（原子极化率） 		Definition Mol-In Sample
MWD52 3rd Comp. Directional WHIM Symmetry (Atomic Polarizabilities)
第三成分方向的WHIM对称性（原子极化率） 		Definition Mol-In Sample
MWD53 1st Comp. Directional WHIM Accessibility (Atomic Polarizabilities)
第一成分方向的WHIM可访问性（原子极化率） 		Definition Mol-In Sample
MWD54 2nd Comp. Directional WHIM Accessibility (Atomic Polarizabilities)
第二成分方向的WHIM可访问性（原子极化率） 		Definition Mol-In Sample
MWD55 3rd Comp. Directional WHIM Accessibility (Atomic Polarizabilities)
第三成分方向的WHIM可访问性（原子极化率） 		Definition Mol-In Sample
MWD56 1st Comp. Directional WHIM Size (Atomic Electro-Topological States)
第一成分方向的WHIM大小（原子电子拓扑态） 		Definition Mol-In Sample
MWD57 2nd Comp. Directional WHIM Size (Atomic Electro-Topological States)
第二成分方向的WHIM大小（原子电子拓扑态） 		Definition Mol-In Sample
MWD58 3rd Comp. Directional WHIM Size (Atomic Electro-Topological States)
第三成分方向的WHIM大小（原子电子拓扑态） 		Definition Mol-In Sample
MWD59 1st Comp. Directional WHIM Shape (Atomic Electro-Topological States)
第一成分方向的WHIM形状（原子电子拓扑态） 		Definition Mol-In Sample
MWD60 2nd Comp. Directional WHIM Shape (Atomic Electro-Topological States)
第二成分方向的WHIM形状（原子电子拓扑态） 		Definition Mol-In Sample
MWD61 1st Comp. Directional WHIM Symmetry (Atomic Electro-Topological States)
第一成分方向的WHIM对称性（原子电子拓扑态） 		Definition Mol-In Sample
MWD62 2nd Comp. Directional WHIM Symmetry (Atomic Electro-Topological States)
第二成分方向的WHIM对称性（原子电子拓扑态） 		Definition Mol-In Sample
MWD63 3rd Comp. Directional WHIM Symmetry (Atomic Electro-Topological States)
第三成分方向的WHIM对称性（原子电子拓扑态） 		Definition Mol-In Sample
MWD64 1st Comp. Directional WHIM Accessibility (Atomic Electro-Topological States)
第一成分方向的WHIM可访问性（原子电子拓扑态） 		Definition Mol-In Sample
MWD65 2nd Comp. Directional WHIM Accessibility (Atomic Electro-Topological States)
第二成分方向的WHIM可访问性（原子电子拓扑态） 		Definition Mol-In Sample
MWD66 3rd Comp. Directional WHIM Accessibility (Atomic Electro-Topological States)
第三成分方向的WHIM可访问性（原子电子拓扑态） 		Definition Mol-In Sample
MWD67 WHIM Total Size T (Unweighted)
WHIM总大小T（无权重） 		Definition Mol-In Sample
MWD68 WHIM Total Size T (Atomic Masses)
WHIM总大小T（原子质量） 		Definition Mol-In Sample
MWD69 WHIM Total Size T (Atomic van der Waals Volumes)
WHIM总大小T（原子范德华体积） 		Definition Mol-In Sample
MWD70 WHIM Total Size T (Atomic Sanderson Electronegativities)
WHIM总大小T（原子桑德森电负性） 		Definition Mol-In Sample
MWD71 WHIM Total Size T (Atomic Polarizabilities)
WHIM总大小T（原子极化率） 		Definition Mol-In Sample
MWD72 WHIM Total Size T (Atomic Electro-Topological States)
WHIM总大小T（原子电子拓扑态） 		Definition Mol-In Sample
MWD73 WHIM Total Size A (Unweighted)
WHIM总大小A（无权重） 		Definition Mol-In Sample
MWD74 WHIM Total Size A (Atomic Masses)
WHIM总大小A（原子质量） 		Definition Mol-In Sample
MWD75 WHIM Total Size A (Atomic van der Waals Volumes)
WHIM总大小A（原子范德华体积） 		Definition Mol-In Sample
MWD76 WHIM Total Size A (Atomic Sanderson Electronegativities)
WHIM总大小A（原子桑德森电负性） 		Definition Mol-In Sample
MWD77 WHIM Total Size A (Atomic Polarizabilities)
WHIM总大小A（原子极化率） 		Definition Mol-In Sample
MWD78 WHIM Total Size A (Atomic Electro-Topological States)
WHIM总大小A（原子电子拓扑态） 		Definition Mol-In Sample
MWD79 WHIM Total Symmetry (Unweighted)
WHIM总对称性（无权重） 		Definition Mol-In Sample
MWD80 WHIM Total Symmetry (Atomic Masses)
WHIM总对称性（原子质量） 		Definition Mol-In Sample
MWD81 WHIM Total Symmetry (Atomic Electro-Topological States)
WHIM总对称性（原子电子拓扑态） 		Definition Mol-In Sample
MWD82 WHIM Global Shape (Unweighted)
WHIM全局形状（无权重） 		Definition Mol-In Sample
MWD83 WHIM Global Shape (Atomic Masses)
WHIM全局形状（原子质量） 		Definition Mol-In Sample
MWD84 WHIM Global Shape (Atomic van der Waals Volumes)
WHIM全局形状（原子范德华体积） 		Definition Mol-In Sample
MWD85 WHIM Global Shape (Atomic Sanderson Electronegativities)
WHIM全局形状（原子桑德森电负性） 		Definition Mol-In Sample
MWD86 WHIM Global Shape (Atomic Polarizabilities)
WHIM全局形状（原子极化率） 		Definition Mol-In Sample
MWD87 WHIM Global Shape (Atomic Electro-Topological States)
WHIM全局形状（原子电子拓扑态） 		Definition Mol-In Sample
MWD88 WHIM Total Accessibility (Unweighted)
WHIM总可访问性（无权重） 		Definition Mol-In Sample
MWD89 WHIM Total Accessibility (Atomic Masses)
WHIM总可访问性（原子质量） 		Definition Mol-In Sample
MWD90 WHIM Total Accessibility (Atomic van der Waals Volumes)
WHIM总可访问性（原子范德华体积） 		Definition Mol-In Sample
MWD91 WHIM Total Accessibility (Atomic Sanderson Electronegativities)
WHIM总可访问性（原子桑德森电负性） 		Definition Mol-In Sample
MWD92 WHIM Total Accessibility (Atomic Polarizabilities)
WHIM总可访问性（原子极化率） 		Definition Mol-In Sample
MWD93 WHIM Total Accessibility (Atomic Electro-Topological States)
WHIM总可访问性（原子电子拓扑态） 		Definition Mol-In Sample
MWD94 WHIM Total Size V (Unweighted)
WHIM总大小V（无权重） 		Definition Mol-In Sample
MWD95 WHIM Total Size V (Atomic Masses)
WHIM总大小V（原子质量） 		Definition Mol-In Sample
MWD96 WHIM Total Size V (Atomic van der Waals Volumes)
WHIM总大小V（原子范德华体积） 		Definition Mol-In Sample
MWD97 WHIM Total Size V (Atomic Sanderson Electronegativities)
WHIM总大小V（原子桑德森电负性） 		Definition Mol-In Sample
MWD98 WHIM Total Size V (Atomic Polarizabilities)
WHIM总大小V（原子极化率） 		Definition Mol-In Sample
MWD99 WHIM Total Size V (Atomic Electro-Topological States)
WHIM总大小V（原子电子拓扑态） 		Definition Mol-In Sample
*来源 Mol-Instincts数据库

GETAWAY描述符（197个）

Mol-Instincts 样本位置 : 点击 Mol-In Sample >‘’查看我们的数据’’>"分子描述符" > "2. GETAWAY描述符"

Code#
编号		 Data Name
数据名称		 Determined by*
方法		 Samples
示例
MGW1 GETAWAY Total Information Content
GETAWAY总信息		 Definition Mol-In Sample
MGW2 GETAWAY Standardized Information Content
GETAWAY标准化信息		 Definition Mol-In Sample
MGW3 GETAWAY Mean Information Content
GETAWAY平均信息		 Definition Mol-In Sample
MGW4 GETAWAY Geometric Mean
GETAWAY几何平均		 Definition Mol-In Sample
MGW5 GETAWAY H K0 (Unweighted)
GETAWAY H K0（无权重）		 Definition Mol-In Sample
MGW6 GETAWAY H K1 (Unweighted)
GETAWAY H K1（无权重）		 Definition Mol-In Sample
MGW7 GETAWAY H K2 (Unweighted)
GETAWAY H K2（无权重）		 Definition Mol-In Sample
MGW8 GETAWAY H K3 (Unweighted)
GETAWAY H K3（无权重）		 Definition Mol-In Sample
MGW9 GETAWAY H K4 (Unweighted)
GETAWAY H K4（无权重）		 Definition Mol-In Sample
MGW10 GETAWAY H K5 (Unweighted)
GETAWAY H K5（无权重）		 Definition Mol-In Sample
MGW11 GETAWAY H K6 (Unweighted)
GETAWAY H K6（无权重）		 Definition Mol-In Sample
MGW12 GETAWAY H K7 (Unweighted)
GETAWAY H K7（无权重）		 Definition Mol-In Sample
MGW13 GETAWAY H K8 (Unweighted)
GETAWAY H K8（无权重）		 Definition Mol-In Sample
MGW14 GETAWAY H Total (Unweighted)
GETAWAY H总计（无权重）		 Definition Mol-In Sample
MGW15 GETAWAY HATS K0 (Unweighted)
GETAWAY HATS K0（无权重）		 Definition Mol-In Sample
MGW16 GETAWAY HATS K1 (Unweighted)
GETAWAY HATS K1（无权重）		 Definition Mol-In Sample
MGW17 GETAWAY HATS K2 (Unweighted)
GETAWAY HATS K2（无权重）		 Definition Mol-In Sample
MGW18 GETAWAY HATS K3 (Unweighted)
GETAWAY HATS K3（无权重）		 Definition Mol-In Sample
MGW19 GETAWAY HATS K4 (Unweighted)
GETAWAY HATS K4（无权重）		 Definition Mol-In Sample
MGW20 GETAWAY HATS K5 (Unweighted)
GETAWAY HATS K5（无权重）		 Definition Mol-In Sample
MGW21 GETAWAY HATS K6 (Unweighted)
GETAWAY HATS K6（无权重）		 Definition Mol-In Sample
MGW22 GETAWAY HATS K7 (Unweighted)
GETAWAY HATS K7（无权重）		 Definition Mol-In Sample
MGW23 GETAWAY HATS K8 (Unweighted)
GETAWAY HATS K8（无权重）		 Definition Mol-In Sample
MGW24 GETAWAY HATS Total (Unweighted)
GETAWAY HATS总计（无权重）		 Definition Mol-In Sample
MGW25 GETAWAY H K0 (Atomic Masses)
GETAWAY H K0（原子质量）		 Definition Mol-In Sample
MGW26 GETAWAY H K1 (Atomic Masses)
GETAWAY H K1（原子质量）		 Definition Mol-In Sample
MGW27 GETAWAY H K2 (Atomic Masses)
GETAWAY H K2（原子质量）		 Definition Mol-In Sample
MGW28 GETAWAY H K3 (Atomic Masses)
GETAWAY H K3（原子质量）		 Definition Mol-In Sample
MGW29 GETAWAY H K4 (Atomic Masses)
GETAWAY H K4（原子质量）		 Definition Mol-In Sample
MGW30 GETAWAY H K5 (Atomic Masses)
GETAWAY H K5（原子质量）		 Definition Mol-In Sample
MGW31 GETAWAY H K6 (Atomic Masses)
GETAWAY H K6（原子质量）		 Definition Mol-In Sample
MGW32 GETAWAY H K7 (Atomic Masses)
GETAWAY H K7（原子质量）		 Definition Mol-In Sample
MGW33 GETAWAY H K8 (Atomic Masses)
GETAWAY H K8（原子质量）		 Definition Mol-In Sample
MGW34 GETAWAY H Total (Atomic Masses)
GETAWAY H总计（原子质量）		 Definition Mol-In Sample
MGW35 GETAWAY HATS K0 (Atomic Masses)
GETAWAY HATS K0（原子质量）		 Definition Mol-In Sample
MGW36 GETAWAY HATS K1 (Atomic Masses)
GETAWAY HATS K1（原子质量）		 Definition Mol-In Sample
MGW37 GETAWAY HATS K2 (Atomic Masses)
GETAWAY HATS K2（原子质量）		 Definition Mol-In Sample
MGW38 GETAWAY HATS K3 (Atomic Masses)
GETAWAY HATS K3（原子质量）		 Definition Mol-In Sample
MGW39 GETAWAY HATS K4 (Atomic Masses)
GETAWAY HATS K4（原子质量）		 Definition Mol-In Sample
MGW40 GETAWAY HATS K5 (Atomic Masses)
GETAWAY HATS K5（原子质量）		 Definition Mol-In Sample
MGW41 GETAWAY HATS K6 (Atomic Masses)
GETAWAY HATS K6（原子质量）		 Definition Mol-In Sample
MGW42 GETAWAY HATS K7 (Atomic Masses)
GETAWAY HATS K7（原子质量）		 Definition Mol-In Sample
MGW43 GETAWAY HATS K8 (Atomic Masses)
GETAWAY HATS K8（原子质量）		 Definition Mol-In Sample
MGW44 GETAWAY HATS Total (Atomic Masses)
GETAWAY HATS总计（原子质量）		 Definition Mol-In Sample
MGW45 GETAWAY H K0 (Atomic van der Waals Volumes)
GETAWAY H K0（原子范德华体积）		 Definition Mol-In Sample
MGW46 GETAWAY H K1 (Atomic van der Waals Volumes)
GETAWAY H K1（原子范德华体积）		 Definition Mol-In Sample
MGW47 GETAWAY H K2 (Atomic van der Waals Volumes)
GETAWAY H K2（原子范德华体积）		 Definition Mol-In Sample
MGW48 GETAWAY H K3 (Atomic van der Waals Volumes)
GETAWAY H K3（原子范德华体积）		 Definition Mol-In Sample
MGW49 GETAWAY H K4 (Atomic van der Waals Volumes)
GETAWAY H K4（原子范德华体积）		 Definition Mol-In Sample
MGW50 GETAWAY H K5 (Atomic van der Waals Volumes)
GETAWAY H K5（原子范德华体积）		 Definition Mol-In Sample
MGW51 GETAWAY H K6 (Atomic van der Waals Volumes)
GETAWAY H K6（原子范德华体积）		 Definition Mol-In Sample
MGW52 GETAWAY H K7 (Atomic van der Waals Volumes)
GETAWAY H K7（原子范德华体积）		 Definition Mol-In Sample
MGW53 GETAWAY H K8 (Atomic van der Waals Volumes)
GETAWAY H K8（原子范德华体积）		 Definition Mol-In Sample
MGW54 GETAWAY H Total (Atomic van der Waals Volumes)
GETAWAY H总计（原子范德华体积）		 Definition Mol-In Sample
MGW55 GETAWAY HATS K0 (Atomic van der Waals Volumes)
GETAWAY HATS K0（原子范德华体积）		 Definition Mol-In Sample
MGW56 GETAWAY HATS K1 (Atomic van der Waals Volumes)
GETAWAY HATS K1（原子范德华体积）		 Definition Mol-In Sample
MGW57 GETAWAY HATS K2 (Atomic van der Waals Volumes)
GETAWAY HATS K2（原子范德华体积）		 Definition Mol-In Sample
MGW58 GETAWAY HATS K3 (Atomic van der Waals Volumes)
GETAWAY HATS K3（原子范德华体积）		 Definition Mol-In Sample
MGW59 GETAWAY HATS K4 (Atomic van der Waals Volumes)
GETAWAY HATS K4（原子范德华体积）		 Definition Mol-In Sample
MGW60 GETAWAY HATS K5 (Atomic van der Waals Volumes)
GETAWAY HATS K5（原子范德华体积）		 Definition Mol-In Sample
MGW61 GETAWAY HATS K6 (Atomic van der Waals Volumes)
GETAWAY HATS K6（原子范德华体积）		 Definition Mol-In Sample
MGW62 GETAWAY HATS K7 (Atomic van der Waals Volumes)
GETAWAY HATS K7（原子范德华体积）		 Definition Mol-In Sample
MGW63 GETAWAY HATS K8 (Atomic van der Waals Volumes)
GETAWAY HATS K8（原子范德华体积）		 Definition Mol-In Sample
MGW64 GETAWAY HATS Total (Atomic van der Waals Volumes)
GETAWAY HATS总计（原子范德华体积）		 Definition Mol-In Sample
MGW65 GETAWAY H K0 (Atomic Sanderson Electronegativities)
GETAWAY H K0（原子桑德森电负性）		 Definition Mol-In Sample
MGW66 GETAWAY H K1 (Atomic Sanderson Electronegativities)
GETAWAY H K1（原子桑德森电负性）		 Definition Mol-In Sample
MGW67 GETAWAY H K2 (Atomic Sanderson Electronegativities)
GETAWAY H K2（原子桑德森电负性）		 Definition Mol-In Sample
MGW68 GETAWAY H K3 (Atomic Sanderson Electronegativities)
GETAWAY H K3（原子桑德森电负性）		 Definition Mol-In Sample
MGW69 GETAWAY H K4 (Atomic Sanderson Electronegativities)
GETAWAY H K4（原子桑德森电负性）		 Definition Mol-In Sample
MGW70 GETAWAY H K5 (Atomic Sanderson Electronegativities)
GETAWAY H K5（原子桑德森电负性）		 Definition Mol-In Sample
MGW71 GETAWAY H K6 (Atomic Sanderson Electronegativities)
GETAWAY H K6（原子桑德森电负性）		 Definition Mol-In Sample
MGW72 GETAWAY H K7 (Atomic Sanderson Electronegativities)
GETAWAY H K7（原子桑德森电负性）		 Definition Mol-In Sample
MGW73 GETAWAY H K8 (Atomic Sanderson Electronegativities)
GETAWAY H K8（原子桑德森电负性）		 Definition Mol-In Sample
MGW74 GETAWAY H Total (Atomic Sanderson Electronegativities)
GETAWAY H 总计（原子桑德森电负性）		 Definition Mol-In Sample
MGW75 GETAWAY HATS K0 (Atomic Sanderson Electronegativities)
GETAWAY HATS K0（原子桑德森电负性）		 Definition Mol-In Sample
MGW76 GETAWAY HATS K1 (Atomic Sanderson Electronegativities)
GETAWAY HATS K1（原子桑德森电负性）		 Definition Mol-In Sample
MGW77 GETAWAY HATS K2 (Atomic Sanderson Electronegativities)
GETAWAY HATS K2（原子桑德森电负性）		 Definition Mol-In Sample
MGW78 GETAWAY HATS K3 (Atomic Sanderson Electronegativities)
GETAWAY HATS K3（原子桑德森电负性）		 Definition Mol-In Sample
MGW79 GETAWAY HATS K4 (Atomic Sanderson Electronegativities)
GETAWAY HATS K4（原子桑德森电负性）		 Definition Mol-In Sample
MGW80 GETAWAY HATS K5 (Atomic Sanderson Electronegativities)
GETAWAY HATS K5（原子桑德森电负性）		 Definition Mol-In Sample
MGW81 GETAWAY HATS K6 (Atomic Sanderson Electronegativities)
GETAWAY HATS K6（原子桑德森电负性）		 Definition Mol-In Sample
MGW82 GETAWAY HATS K7 (Atomic Sanderson Electronegativities)
GETAWAY HATS K7（原子桑德森电负性）		 Definition Mol-In Sample
MGW83 GETAWAY HATS K8 (Atomic Sanderson Electronegativities)
GETAWAY HATS K8（原子桑德森电负性）		 Definition Mol-In Sample
MGW84 GETAWAY HATS Total (Atomic Sanderson Electronegativities)
GETAWAY HATS 总计（原子桑德森电负性）		 Definition Mol-In Sample
MGW85 GETAWAY H K0 (Atomic Polarizabilities)
GETAWAY H K0（原子极化率）		 Definition Mol-In Sample
MGW86 GETAWAY H K1 (Atomic Polarizabilities)
GETAWAY H K1（原子极化率）		 Definition Mol-In Sample
MGW87 GETAWAY H K2 (Atomic Polarizabilities)
GETAWAY H K2（原子极化率）		 Definition Mol-In Sample
MGW88 GETAWAY H K3 (Atomic Polarizabilities)
GETAWAY H K3（原子极化率）		 Definition Mol-In Sample
MGW89 GETAWAY H K4 (Atomic Polarizabilities)
GETAWAY H K4（原子极化率）		 Definition Mol-In Sample
MGW90 GETAWAY H K5 (Atomic Polarizabilities)
GETAWAY H K5（原子极化率）		 Definition Mol-In Sample
MGW91 GETAWAY H K6 (Atomic Polarizabilities)
GETAWAY H K6（原子极化率）		 Definition Mol-In Sample
MGW92 GETAWAY H K7 (Atomic Polarizabilities)
GETAWAY H K7（原子极化率）		 Definition Mol-In Sample
MGW93 GETAWAY H K8 (Atomic Polarizabilities)
GETAWAY H K8（原子极化率）		 Definition Mol-In Sample
MGW94 GETAWAY H Total (Atomic Polarizabilities)
GETAWAY H 总计（原子极化率）		 Definition Mol-In Sample
MGW95 GETAWAY HATS K0 (Atomic Polarizabilities)
GETAWAY HATS K0（原子极化率）		 Definition Mol-In Sample
MGW96 GETAWAY HATS K1 (Atomic Polarizabilities)
GETAWAY HATS K1（原子极化率）		 Definition Mol-In Sample
MGW97 GETAWAY HATS K2 (Atomic Polarizabilities)
GETAWAY HATS K2（原子极化率）		 Definition Mol-In Sample
MGW98 GETAWAY HATS K3 (Atomic Polarizabilities)
GETAWAY HATS K3（原子极化率）		 Definition Mol-In Sample
MGW99 GETAWAY HATS K4 (Atomic Polarizabilities)
GETAWAY HATS K4（原子极化率）		 Definition Mol-In Sample
MGW100 GETAWAY HATS K5 (Atomic Polarizabilities)
GETAWAY HATS K5（原子极化率）		 Definition Mol-In Sample
MGW101 GETAWAY HATS K6 (Atomic Polarizabilities)
GETAWAY HATS K6（原子极化率）		 Definition Mol-In Sample
MGW102 GETAWAY HATS K7 (Atomic Polarizabilities)
GETAWAY HATS K7（原子极化率）		 Definition Mol-In Sample
MGW103 GETAWAY HATS K8 (Atomic Polarizabilities)
GETAWAY HATS K8（原子极化率）		 Definition Mol-In Sample
MGW104 GETAWAY HATS Total (Atomic Polarizabilities)
GETAWAY HATS 总计（原子极化率）		 Definition Mol-In Sample
MGW105 GETAWAY R Matrix Connectivity
GETAWAY R矩阵连通性		 Definition Mol-In Sample
MGW106 GETAWAY R Matrix Avg Row Sum
GETAWAY R矩阵平均行和		 Definition Mol-In Sample
MGW107 GETAWAY R Matrix 1st Eigenvalue
GETAWAY R矩阵第一特征值		 Definition Mol-In Sample
MGW108 GETAWAY R K1 (Unweighted)
GETAWAY R K1（无权重）		 Definition Mol-In Sample
MGW109 GETAWAY R K2 (Unweighted)
GETAWAY R K2（无权重）		 Definition Mol-In Sample
MGW110 GETAWAY R K3 (Unweighted)
GETAWAY R K3（无权重）		 Definition Mol-In Sample
MGW111 GETAWAY R K4 (Unweighted)
GETAWAY R K4（无权重）		 Definition Mol-In Sample
MGW112 GETAWAY R K5 (Unweighted)
GETAWAY R K5（无权重）		 Definition Mol-In Sample
MGW113 GETAWAY R K6 (Unweighted)
GETAWAY R K6（无权重）		 Definition Mol-In Sample
MGW114 GETAWAY R K7 (Unweighted)
GETAWAY R K7（无权重）		 Definition Mol-In Sample
MGW115 GETAWAY R K8 (Unweighted)
GETAWAY R K8（无权重）		 Definition Mol-In Sample
MGW116 GETAWAY R Total (Unweighted)
GETAWAY R总计（无权重）		 Definition Mol-In Sample
MGW117 GETAWAY R Max K1 (Unweighted)
GETAWAY R最大K1（无权重）		 Definition Mol-In Sample
MGW118 GETAWAY R Max K2 (Unweighted)
GETAWAY R最大K2（无权重）		 Definition Mol-In Sample
MGW119 GETAWAY R Max K3 (Unweighted)
GETAWAY R最大K3（无权重）		 Definition Mol-In Sample
MGW120 GETAWAY R Max K4 (Unweighted)
GETAWAY R最大K4（无权重）		 Definition Mol-In Sample
MGW121 GETAWAY R Max K5 (Unweighted)
GETAWAY R最大K5（无权重）		 Definition Mol-In Sample
MGW122 GETAWAY R Max K6 (Unweighted)
GETAWAY R最大K6（无权重）		 Definition Mol-In Sample
MGW123 GETAWAY R Max K7 (Unweighted)
GETAWAY R最大K7（无权重）		 Definition Mol-In Sample
MGW124 GETAWAY R Max K8 (Unweighted)
GETAWAY R最大K8（无权重）		 Definition Mol-In Sample
MGW125 GETAWAY R Max (Unweighted)
GETAWAY R最大值（无权重）		 Definition Mol-In Sample
MGW126 GETAWAY R K1 (Atomic Masses)
GETAWAY R K1（原子质量）		 Definition Mol-In Sample
MGW127 GETAWAY R K2 (Atomic Masses)
GETAWAY R K2（原子质量）		 Definition Mol-In Sample
MGW128 GETAWAY R K3 (Atomic Masses)
GETAWAY R K3（原子质量）		 Definition Mol-In Sample
MGW129 GETAWAY R K4 (Atomic Masses)
GETAWAY R K4（原子质量）		 Definition Mol-In Sample
MGW130 GETAWAY R K5 (Atomic Masses)
GETAWAY R K5（原子质量）		 Definition Mol-In Sample
MGW131 GETAWAY R K6 (Atomic Masses)
GETAWAY R K6（原子质量）		 Definition Mol-In Sample
MGW132 GETAWAY R K7 (Atomic Masses)
GETAWAY R K7（原子质量）		 Definition Mol-In Sample
MGW133 GETAWAY R K8 (Atomic Masses)
GETAWAY R K8（原子质量）		 Definition Mol-In Sample
MGW134 GETAWAY R Total (Atomic Masses)
GETAWAY R 总计（原子质量）		 Definition Mol-In Sample
MGW135 GETAWAY R Max K1 (Atomic Masses)
GETAWAY R最大K1（原子质量）		 Definition Mol-In Sample
MGW136 GETAWAY R Max K2 (Atomic Masses)
GETAWAY R最大K2（原子质量）		 Definition Mol-In Sample
MGW137 GETAWAY R Max K3 (Atomic Masses)
GETAWAY R最大K3（原子质量）		 Definition Mol-In Sample
MGW138 GETAWAY R Max K4 (Atomic Masses)
GETAWAY R最大K4（原子质量）		 Definition Mol-In Sample
MGW139 GETAWAY R Max K5 (Atomic Masses)
GETAWAY R最大K5（原子质量）		 Definition Mol-In Sample
MGW140 GETAWAY R Max K6 (Atomic Masses)
GETAWAY R最大K6（原子质量）		 Definition Mol-In Sample
MGW141 GETAWAY R Max K7 (Atomic Masses)
GETAWAY R最大K7（原子质量）		 Definition Mol-In Sample
MGW142 GETAWAY R Max K8 (Atomic Masses)
GETAWAY R最大K8（原子质量）		 Definition Mol-In Sample
MGW143 GETAWAY R Max (Atomic Masses)
GETAWAY R最大值（原子质量）		 Definition Mol-In Sample
MGW144 GETAWAY R K1 (Atomic van der Waals Volumes)
GETAWAY R K1（原子范德华体积）		 Definition Mol-In Sample
MGW145 GETAWAY R K2 (Atomic van der Waals Volumes)
GETAWAY R K2（原子范德华体积）		 Definition Mol-In Sample
MGW146 GETAWAY R K3 (Atomic van der Waals Volumes)
GETAWAY R K3（原子范德华体积）		 Definition Mol-In Sample
MGW147 GETAWAY R K4 (Atomic van der Waals Volumes)
GETAWAY R K4（原子范德华体积）		 Definition Mol-In Sample
MGW148 GETAWAY R K5 (Atomic van der Waals Volumes)
GETAWAY R K5（原子范德华体积）		 Definition Mol-In Sample
MGW149 GETAWAY R K6 (Atomic van der Waals Volumes)
GETAWAY R K6（原子范德华体积）		 Definition Mol-In Sample
MGW150 GETAWAY R K7 (Atomic van der Waals Volumes)
GETAWAY R K7（原子范德华体积）		 Definition Mol-In Sample
MGW151 GETAWAY R K8 (Atomic van der Waals Volumes)
GETAWAY R K8（原子范德华体积）		 Definition Mol-In Sample
MGW152 GETAWAY R Total (Atomic van der Waals Volumes)
GETAWAY R 总计（原子范德华体积）		 Definition Mol-In Sample
MGW153 GETAWAY R Max K1 (Atomic van der Waals Volumes)
GETAWAY R最大K1（原子范德华体积）		 Definition Mol-In Sample
MGW154 GETAWAY R Max K2 (Atomic van der Waals Volumes)
GETAWAY R最大K2（原子范德华体积）		 Definition Mol-In Sample
MGW155 GETAWAY R Max K3 (Atomic van der Waals Volumes)
GETAWAY R最大K3（原子范德华体积）		 Definition Mol-In Sample
MGW156 GETAWAY R Max K4 (Atomic van der Waals Volumes)
GETAWAY R最大K4（原子范德华体积）		 Definition Mol-In Sample
MGW157 GETAWAY R Max K5 (Atomic van der Waals Volumes)
GETAWAY R最大K5（原子范德华体积）		 Definition Mol-In Sample
MGW158 GETAWAY R Max K6 (Atomic van der Waals Volumes)
GETAWAY R最大K6（原子范德华体积）		 Definition Mol-In Sample
MGW159 GETAWAY R Max K7 (Atomic van der Waals Volumes)
GETAWAY R最大K7（原子范德华体积）		 Definition Mol-In Sample
MGW160 GETAWAY R Max K8 (Atomic van der Waals Volumes)
GETAWAY R最大K8（原子范德华体积）		 Definition Mol-In Sample
MGW161 GETAWAY R Max (Atomic van der Waals Volumes)
GETAWAY R最大值（原子范德华体积）		 Definition Mol-In Sample
MGW162 GETAWAY R K1 (Atomic Sanderson Electronegativities)
GETAWAY R K1（原子桑德森电负性）		 Definition Mol-In Sample
MGW163 GETAWAY R K2 (Atomic Sanderson Electronegativities)
GETAWAY R K2（原子桑德森电负性）		 Definition Mol-In Sample
MGW164 GETAWAY R K3 (Atomic Sanderson Electronegativities)
GETAWAY R K3（原子桑德森电负性）		 Definition Mol-In Sample
MGW165 GETAWAY R K4 (Atomic Sanderson Electronegativities)
GETAWAY R K4（原子桑德森电负性）		 Definition Mol-In Sample
MGW166 GETAWAY R K5 (Atomic Sanderson Electronegativities)
GETAWAY R K5（原子桑德森电负性）		 Definition Mol-In Sample
MGW167 GETAWAY R K6 (Atomic Sanderson Electronegativities)
GETAWAY R K6（原子桑德森电负性）		 Definition Mol-In Sample
MGW168 GETAWAY R K7 (Atomic Sanderson Electronegativities)
GETAWAY R K7（原子桑德森电负性）		 Definition Mol-In Sample
MGW169 GETAWAY R K8 (Atomic Sanderson Electronegativities)
GETAWAY R K8（原子桑德森电负性）		 Definition Mol-In Sample
MGW170 GETAWAY R Total (Atomic Sanderson Electronegativities)
GETAWAY R 总计（原子桑德森电负性）		 Definition Mol-In Sample
MGW171 GETAWAY R Max K1 (Atomic Sanderson Electronegativities)
GETAWAY R最大K1（原子桑德森电负性）		 Definition Mol-In Sample
MGW172 GETAWAY R Max K2 (Atomic Sanderson Electronegativities)
GETAWAY R最大K2（原子桑德森电负性）		 Definition Mol-In Sample
MGW173 GETAWAY R Max K3 (Atomic Sanderson Electronegativities)
GETAWAY R最大K3（原子桑德森电负性）		 Definition Mol-In Sample
MGW174 GETAWAY R Max K4 (Atomic Sanderson Electronegativities)
GETAWAY R最大K4（原子桑德森电负性）		 Definition Mol-In Sample
MGW175 GETAWAY R Max K5 (Atomic Sanderson Electronegativities)
GETAWAY R最大K5（原子桑德森电负性）		 Definition Mol-In Sample
MGW176 GETAWAY R Max K6 (Atomic Sanderson Electronegativities)
GETAWAY R最大K6（原子桑德森电负性）		 Definition Mol-In Sample
MGW177 GETAWAY R Max K7 (Atomic Sanderson Electronegativities)
GETAWAY R最大K7（原子桑德森电负性）		 Definition Mol-In Sample
MGW178 GETAWAY R Max K8 (Atomic Sanderson Electronegativities)
GETAWAY R最大K8（原子桑德森电负性）		 Definition Mol-In Sample
MGW179 GETAWAY R Max (Atomic Sanderson Electronegativities)
GETAWAY R最大值（原子桑德森电负性）		 Definition Mol-In Sample
MGW180 GETAWAY R K1 (Atomic Polarizabilities)
GETAWAY R K1（原子极化率）		 Definition Mol-In Sample
MGW181 GETAWAY R K2 (Atomic Polarizabilities)
GETAWAY R K2（原子极化率）		 Definition Mol-In Sample
MGW182 GETAWAY R K3 (Atomic Polarizabilities)
GETAWAY R K3（原子极化率）		 Definition Mol-In Sample
MGW183 GETAWAY R K4 (Atomic Polarizabilities)
GETAWAY R K4（原子极化率）		 Definition Mol-In Sample
MGW184 GETAWAY R K5 (Atomic Polarizabilities)
GETAWAY R K5（原子极化率）		 Definition Mol-In Sample
MGW185 GETAWAY R K6 (Atomic Polarizabilities)
GETAWAY R K6（原子极化率）		 Definition Mol-In Sample
MGW186 GETAWAY R K7 (Atomic Polarizabilities)
GETAWAY R K7（原子极化率）		 Definition Mol-In Sample
MGW187 GETAWAY R K8 (Atomic Polarizabilities)
GETAWAY R K8（原子极化率）		 Definition Mol-In Sample
MGW188 GETAWAY R Total (Atomic Polarizabilities)
GETAWAY R 总计（原子极化率）		 Definition Mol-In Sample
MGW189 GETAWAY R Max K1 (Atomic Polarizabilities)
GETAWAY R最大K1（原子极化率）		 Definition Mol-In Sample
MGW190 GETAWAY R Max K2 (Atomic Polarizabilities)
GETAWAY R最大K2（原子极化率）		 Definition Mol-In Sample
MGW191 GETAWAY R Max K3 (Atomic Polarizabilities)
GETAWAY R最大K3（原子极化率）		 Definition Mol-In Sample
MGW192 GETAWAY R Max K4 (Atomic Polarizabilities)
GETAWAY R最大K4（原子极化率）		 Definition Mol-In Sample
MGW193 GETAWAY R Max K5 (Atomic Polarizabilities)
GETAWAY R最大K5（原子极化率）		 Definition Mol-In Sample
MGW194 GETAWAY R Max K6 (Atomic Polarizabilities)
GETAWAY R最大K6（原子极化率）		 Definition Mol-In Sample
MGW195 GETAWAY R Max K7 (Atomic Polarizabilities)
GETAWAY R最大K7（原子极化率）		 Definition Mol-In Sample
MGW196 GETAWAY R Max K8 (Atomic Polarizabilities)
GETAWAY R最大K8（原子极化率）		 Definition Mol-In Sample
MGW197 GETAWAY R Max (Atomic Polarizabilities)
GETAWAY R最大值（原子极化率）		 Definition Mol-In Sample
*来源 Mol-Instincts 数据库

官能团计数（130个）

Mol-Instincts 样本位置 : 点击 Mol-In Sample >‘’查看我们的数据’’>"分子描述符" > "17. 功能团计数"

Code#
编号 		Data Name
数据名称 		Determined by*
方法 		Samples
示例
MFG1 Number of Terminal Primary C(sp3)
末端一级C(sp3)数量 		Definition Mol-In Sample
MFG2 Number of Total Secondary C(sp3)
碳链二级C(sp3)数量 		Definition Mol-In Sample
MFG3 Number of Total Tertiary C(sp3)
碳链三级C(sp3)数量 		Definition Mol-In Sample
MFG4 Number of Total Quaternary C(sp3)
碳链四级C(sp3)数量 		Definition Mol-In Sample
MFG5 Number of Ring Secondary C(sp3)
环中二级C(sp3)数量 		Definition Mol-In Sample
MFG6 Number of Ring Tertiary C(sp3)
环中三级C(sp3)数量 		Definition Mol-In Sample
MFG7 Number of Ring Quaternary C(sp3)
环中四级C(sp3)数量 		Definition Mol-In Sample
MFG8 Number of Aromatic C(sp2)
芳香性C(sp2)数量 		Definition Mol-In Sample
MFG9 Number of Unsubstituted Benzene C(sp2)
未取代苯环C(sp2)数量 		Definition Mol-In Sample
MFG10 Number of Substituted Benzene C(sp2)
取代苯环C(sp2)数量 		Definition Mol-In Sample
MFG11 Number of Non-Aromatic Conjugated C(sp2)
非芳香共轭C(sp2)数量 		Definition Mol-In Sample
MFG12 Number of Terminal Primary C(sp2)
末端一级C(sp2)数量 		Definition Mol-In Sample
MFG13 Number of Aliphatic Secondary C(sp2)
脂肪链上的二级C(sp2)数量 		Definition Mol-In Sample
MFG14 Number of Aliphatic Tertiary C(sp2)
脂肪链上的三级C(sp2)数量 		Definition Mol-In Sample
MFG15 Number of Allenes Groups
联烯基团数量 		Definition Mol-In Sample
MFG16 Number of Terminal C(sp)
末端C(sp)数量 		Definition Mol-In Sample
MFG17 Number of Non-Terminal C(sp)
非末端C(sp)数量 		Definition Mol-In Sample
MFG18 Number of Cyanates (Aliphatic)
氰酸酯（脂肪族）数量 		Definition Mol-In Sample
MFG19 Number of Cyanates (Aromatic)
氰酸酯（芳香族）数量 		Definition Mol-In Sample
MFG20 Number of Isocyanates (Aliphatic)
异腈（脂肪族）数量 		Definition Mol-In Sample
MFG21 Number of Isocyanates (Aromatic)
异腈（芳香族）数量 		Definition Mol-In Sample
MFG22 Number of Thiocyanates (Aliphatic)
硫氰酸酯（脂肪族）数量 		Definition Mol-In Sample
MFG23 Number of Thiocyanates (Aromatic)
硫氰酸酯（芳香族）数量 		Definition Mol-In Sample
MFG24 Number of Isothiocyanates (Aliphatic)
异硫氰酸酯（脂肪族）数量 		Definition Mol-In Sample
MFG25 Number of Isothiocyanates (Aromatic)
异硫氰酸酯（芳香族）数量 		Definition Mol-In Sample
MFG26 Number of Carboxylic Acids (Aliphatic)
羧酸（脂肪族）数量 		Definition Mol-In Sample
MFG27 Number of Carboxylic Acids (Aromatic)
羧酸（芳香族）数量 		Definition Mol-In Sample
MFG28 Number of Esters (Aliphatic)
酯（脂肪族）数量 		Definition Mol-In Sample
MFG29 Number of Esters (Aromatic)
酯（芳香族）数量 		Definition Mol-In Sample
MFG30 Number of Primary Amides (Aliphatic)
一级酰胺（脂肪族）数量 		Definition Mol-In Sample
MFG31 Number of Primary Amides (Aromatic)
一级酰胺（芳香族）数量 		Definition Mol-In Sample
MFG32 Number of Secondary Amides (Aliphatic)
二级酰胺（脂肪族）数量 		Definition Mol-In Sample
MFG33 Number of Secondary Amides (Aromatic)
二级酰胺（芳香族）数量 		Definition Mol-In Sample
MFG34 Number of Tertiary Amides (Aliphatic)
三级酰胺（脂肪族）数量 		Definition Mol-In Sample
MFG35 Number of Tertiary Amides (Aromatic)
三级酰胺（芳香族）数量 		Definition Mol-In Sample
MFG36 Number of (Thio-) Carbamates (Aliphatic)
（硫）氨基甲酸酯（脂肪族）数量 		Definition Mol-In Sample
MFG37 Number of (Thio-) Carbamates (Aromatic)
（硫）氨基甲酸酯（芳香族）数量 		Definition Mol-In Sample
MFG38 Number of Thioacids (Aliphatic)
硫酸（脂肪族）数量 		Definition Mol-In Sample
MFG39 Number of Thioacids (Aromatic)
硫酸（芳香族）数量 		Definition Mol-In Sample
MFG40 Number of Dithioacids (Aliphatic)
二硫酸（脂肪族）数量 		Definition Mol-In Sample
MFG41 Number of Dithioacids (Aromatic)
二硫酸（芳香族）数量 		Definition Mol-In Sample
MFG42 Number of Thioesters (Aliphatic)
硫酯（脂肪族）数量 		Definition Mol-In Sample
MFG43 Number of Thioesters (Aromatic)
硫酯（芳香族）数量 		Definition Mol-In Sample
MFG44 Number of Dithioesters (Aliphatic)
二硫酯（脂肪族）数量 		Definition Mol-In Sample
MFG45 Number of Dithioesters (Aromatic)
二硫酯（芳香族）数量 		Definition Mol-In Sample
MFG46 Number of Aldehydes (Aliphatic)
醛（脂肪族）数量 		Definition Mol-In Sample
MFG47 Number of Aldehydes (Aromatic)
醛（芳香族）数量 		Definition Mol-In Sample
MFG48 Number of Ketones (Aliphatic)
酮（脂肪族）数量 		Definition Mol-In Sample
MFG49 Number of Ketones (Aromatic)
酮（芳香族）数量 		Definition Mol-In Sample
MFG50 Number of Urea (-Thio) Derivatives
尿素（-硫）衍生物数量 		Definition Mol-In Sample
MFG51 Number of Carbonate (-Thio) Derivatives
碳酸酯（-硫）衍生物数量 		Definition Mol-In Sample
MFG52 Number of Amidine Derivatives
氨基亚胺衍生物数量 		Definition Mol-In Sample
MFG53 Number of Guanidine Derivatives
脲衍生物数量 		Definition Mol-In Sample
MFG54 Number of Imines (Aliphatic)
亚胺（脂肪族）数量 		Definition Mol-In Sample
MFG55 Number of Imines (Aromatic)
亚胺（芳香族）数量 		Definition Mol-In Sample
MFG56 Number of Oximes (Aliphatic)
肟（脂肪族）数量 		Definition Mol-In Sample
MFG57 Number of Oximes (Aromatic)
肟（芳香族）数量 		Definition Mol-In Sample
MFG58 Number of Primary Amines (Aliphatic)
一级胺（脂肪族）数量 		Definition Mol-In Sample
MFG59 Number of Primary Amines (Aromatic)
一级胺（芳香族）数量 		Definition Mol-In Sample
MFG60 Number of Secondary Amines (Aliphatic)
二级胺（脂肪族）数量 		Definition Mol-In Sample
MFG61 Number of Secondary Amines (Aromatic)
二级胺（芳香族）数量 		Definition Mol-In Sample
MFG62 Number of Tertiary Amines (Aliphatic)
三级胺（脂肪族）数量 		Definition Mol-In Sample
MFG63 Number of Tertiary Amines (Aromatic)
三级胺（芳香族）数量 		Definition Mol-In Sample
MFG64 Number of N Hydrazines
N-联氮化合物数量 		Definition Mol-In Sample
MFG65 Number of N Azo-Derivatives
N-偶氮化合物数量 		Definition Mol-In Sample
MFG66 Number of Nitriles (Aliphatic)
腈（脂肪族）数量 		Definition Mol-In Sample
MFG67 Number of Nitriles (Aromatic)
腈（芳香族）数量 		Definition Mol-In Sample
MFG68 Number of Positively Charged N
带正电N数量 		Definition Mol-In Sample
MFG69 Number of Quaternary N
季铵盐数量 		Definition Mol-In Sample
MFG70 Number of Hydroxylamines (Aliphatic)
羟胺（脂肪族）数量 		Definition Mol-In Sample
MFG71 Number of Hydroxylamines (Aromatic)
羟胺（芳香族）数量 		Definition Mol-In Sample
MFG72 Number of N-Nitroso Groups (Aliphatic)
N-亚硝基（脂肪族）数量 		Definition Mol-In Sample
MFG73 Number of N-Nitroso Groups (Aromatic)
N-亚硝基（芳香族）数量 		Definition Mol-In Sample
MFG74 Number of Nitroso Groups (Aliphatic)
亚硝基（脂肪族）数量 		Definition Mol-In Sample
MFG75 Number of Nitroso Groups (Aromatic)
亚硝基（芳香族）数量 		Definition Mol-In Sample
MFG76 Number of Nitro Groups (Aliphatic)
硝基（脂肪族）数量 		Definition Mol-In Sample
MFG77 Number of Nitro Groups (Aromatic)
硝基（芳香族）数量 		Definition Mol-In Sample
MFG78 Number of Imides
酐数量 		Definition Mol-In Sample
MFG79 Number of Hydrazones
腙数量 		Definition Mol-In Sample
MFG80 Number of Hydroxyl Groups
羟基数量 		Definition Mol-In Sample
MFG81 Number of Aromatic Hydroxyls
芳香性羟基数量 		Definition Mol-In Sample
MFG82 Number of Primary Alcohols
一级醇数量 		Definition Mol-In Sample
MFG83 Number of Secondary Alcohols
二级醇数量 		Definition Mol-In Sample
MFG84 Number of Tertiary Alcohols
三级醇数量 		Definition Mol-In Sample
MFG85 Number of Ethers (Aliphatic)
醚（脂肪族）数量 		Definition Mol-In Sample
MFG86 Number of Ethers (Aromatic)
醚（芳香族）数量 		Definition Mol-In Sample
MFG87 Number of Anhydrides (Thio-)
（硫）酸酐的数量 		Definition Mol-In Sample
MFG88 Number of Water Molecules
水分子数量 		Definition Mol-In Sample
MFG89 Number of Thiols
硫醇数量 		Definition Mol-In Sample
MFG90 Number of Thioketones
硫酮数量 		Definition Mol-In Sample
MFG91 Number of Sulfides
硫化物数量 		Definition Mol-In Sample
MFG92 Number of Disulfides
二硫化物数量 		Definition Mol-In Sample
MFG93 Number of Sulfoxides
亚砜数量 		Definition Mol-In Sample
MFG94 Number of Sulfones
砜数量 		Definition Mol-In Sample
MFG95 Number of Sulfenic (Thio-) Acids
磺酸（硫-二硫）数量 		Definition Mol-In Sample
MFG96 Number of Sulfinic (Thio-/Dithio-) Acids
磺酰基（硫-/二硫-）数量 		Definition Mol-In Sample
MFG97 Number of Sulfonic (Thio-/Dithio-) Acids
磺酸（硫-/二硫-）数量 		Definition Mol-In Sample
MFG98 Number of Sulfuric (Thio-/Dithio-) Acids
硫酸（硫-/二硫-）数量 		Definition Mol-In Sample
MFG99 Number of Sulfites (Thio-/Dithio-)
亚硫酸盐（硫-/二硫-）数量 		Definition Mol-In Sample
MFG100 Number of Sulfonates (Thio-/Dithio-)
磺酸盐（硫-/二硫-）数量 		Definition Mol-In Sample
MFG101 Number of Sulfates (Thio-/Dithio-)
硫酸盐（硫-/二硫-）数量 		Definition Mol-In Sample
MFG102 Number of Sulfonamides/Sulfinamides/Sulfenamides (Thio-/Dithio-)
磺胺/亚磺胺/砜胺（硫-/二硫-）数量 		Definition Mol-In Sample
MFG103 Number of Aziridines
氮丙啶数量 		Definition Mol-In Sample
MFG104 Number of Oxiranes
环氧乙烷数量 		Definition Mol-In Sample
MFG105 Number of Thiranes
噻烷数量 		Definition Mol-In Sample
MFG106 Number of Azetidines
氮杂环丁烷数量 		Definition Mol-In Sample
MFG107 Number of Oxetanes
氧杂环丁烷数量 		Definition Mol-In Sample
MFG108 Number of Thioethanes
硫杂环丁烷数量 		Definition Mol-In Sample
MFG109 Number of Pyrrolidines
吡咯烷数量 		Definition Mol-In Sample
MFG110 Number of Oxolanes
羰基数量 		Definition Mol-In Sample
MFG111 Number of th-Thiophenes
Th-噻吩数量 		Definition Mol-In Sample
MFG112 Number of Pyrroles
吡咯数量 		Definition Mol-In Sample
MFG113 Number of Pyrazoles
吡唑烷数量 		Definition Mol-In Sample
MFG114 Number of Imidazoles
咪唑啉数量 		Definition Mol-In Sample
MFG115 Number of Furanes
呋喃数量 		Definition Mol-In Sample
MFG116 Number of Thiophenes
噻吩数量 		Definition Mol-In Sample
MFG117 Number of Oxazoles
噁唑数量 		Definition Mol-In Sample
MFG118 Number of Isoxazoles
异噁唑数量 		Definition Mol-In Sample
MFG119 Number of Thiazoles
噻唑的数量 		Definition Mol-In Sample
MFG120 Number of Isothiazoles
异噻唑数量 		Definition Mol-In Sample
MFG121 Number of Triazoles
三唑数量 		Definition Mol-In Sample
MFG122 Number of Pyridines
吡啶数量 		Definition Mol-In Sample
MFG123 Number of Pyridazines
吡嗪数量 		Definition Mol-In Sample
MFG124 Number of Pyrimidines
嘧啶数量 		Definition Mol-In Sample
MFG125 Number of Pyrazines
吡嗪烷数量 		Definition Mol-In Sample
MFG126 Number of 135-Triazines
1,3,5-三嗪的数量 		Definition Mol-In Sample
MFG127 Number of 124-Triazines
1,2,4-三嗪的数量 		Definition Mol-In Sample
MFG128 Number of Donor Atoms for H-Bonds (N and O)
H键授体原子（N和O）数量 		Definition Mol-In Sample
MFG129 Number of Acceptor Atoms for H-Bonds (N,O,F)
H键受体原子（N,O,F）数量 		Definition Mol-In Sample
MFG130 Number of Intramolecular H-Bonds
分子内H键数量 		Definition Mol-In Sample
*来源 Mol-Instincts 数据库

原子中心片段（80个）

Mol-Instincts 样本位置 : 点击 Mol-In Sample >‘’查看我们的数据’’>"分子描述符" > "18. 原子中心片段"

Code#
编号 		Data Name
数据名称 		Determined by*
方法 		Samples
示例
MAF1 CH3R / CH4 Definition Mol-In Sample
MAF2 CH2R2 Definition Mol-In Sample
MAF3 CHR3 Definition Mol-In Sample
MAF4 CR4 Definition Mol-In Sample
MAF5 CH3X Definition Mol-In Sample
MAF6 CH2RX Definition Mol-In Sample
MAF7 CH2X2 Definition Mol-In Sample
MAF8 CHR2X Definition Mol-In Sample
MAF9 CHRX2 Definition Mol-In Sample
MAF10 CHX3 Definition Mol-In Sample
MAF11 CR3X Definition Mol-In Sample
MAF12 CR2X2 Definition Mol-In Sample
MAF13 CRX3 Definition Mol-In Sample
MAF14 CX4 Definition Mol-In Sample
MAF15 =CH2 Definition Mol-In Sample
MAF16 =CHR Definition Mol-In Sample
MAF17 =CR2 Definition Mol-In Sample
MAF18 =CHX Definition Mol-In Sample
MAF19 =CRX Definition Mol-In Sample
MAF20 =CX2 Definition Mol-In Sample
MAF21 #CH Definition Mol-In Sample
MAF22 #CR / R=C=R Definition Mol-In Sample
MAF23 #CX Definition Mol-In Sample
MAF24 R--CH--R Definition Mol-In Sample
MAF25 R--CR--R Definition Mol-In Sample
MAF26 R--CX--R Definition Mol-In Sample
MAF27 R--CH--X Definition Mol-In Sample
MAF28 R--CR--X Definition Mol-In Sample
MAF29 R--CX--X Definition Mol-In Sample
MAF30 X--CH--X Definition Mol-In Sample
MAF31 X--CR--X Definition Mol-In Sample
MAF32 X--CX--X Definition Mol-In Sample
MAF33 R--CH..X Definition Mol-In Sample
MAF34 R--CR..X Definition Mol-In Sample
MAF35 R--CX..X Definition Mol-In Sample
MAF36 Al-CH=X Definition Mol-In Sample
MAF37 Ar-CH=X Definition Mol-In Sample
MAF38 Al-C(=X)-Al Definition Mol-In Sample
MAF39 Ar-C(=X)-R Definition Mol-In Sample
MAF40 R-C(=X)-X / R-C#X / X=C=X Definition Mol-In Sample
MAF41 X-C(=X)-X Definition Mol-In Sample
MAF42 X--CH..X Definition Mol-In Sample
MAF43 X--CR..X Definition Mol-In Sample
MAF44 X--CX..X Definition Mol-In Sample
MAF45 H Attached to C0(sp3) no X Attached to Next C
连接到C0(sp3)且下一个C上没有X的H 		Definition Mol-In Sample
MAF46 H Attached to C1(sp3) / C0(sp2)
连接到C1(sp3) / C0(sp2)的H 		Definition Mol-In Sample
MAF47 H Attached to C2(sp3) / C1(sp2) / C0(sp)
连接到C2(sp3) / C1(sp2) / C0(sp)的H 		Definition Mol-In Sample
MAF48 H Attached to C3(sp3) / C2(sp2) / C3(sp2) / C3(sp)
连接到C3(sp3) / C2(sp2) / C3(sp2) / C3(sp)的H 		Definition Mol-In Sample
MAF49 H Attached to Heteroatom
连接到杂原子的H 		Definition Mol-In Sample
MAF50 H Attached to Alpha-C
连接到α-C的H 		Definition Mol-In Sample
MAF51 H Attached to C0(sp3) with 1X Attached to Next C
连接到C0(sp3)且下一个C上有1个X的H 		Definition Mol-In Sample
MAF52 H Attached to C0(sp3) with 2X Attached to Next C
连接到C0(sp3)且下一个C上有2个X的H 		Definition Mol-In Sample
MAF53 H Attached to C0(sp3) with 3X Attached to Next C
连接到C0(sp3)且下一个C上有3个X的H 		Definition Mol-In Sample
MAF54 H Attached to C0(sp3) with 4X Attached to Next C
连接到C0(sp3)且下一个C上有4个X的H 		Definition Mol-In Sample
MAF55 Alcohol
醇 		Definition Mol-In Sample
MAF56 Phenol / Enol / Carboxyl OH
酚/烯醇/羧基OH 		Definition Mol-In Sample
MAF57 =O Definition Mol-In Sample
MAF58 Al-O-Al Definition Mol-In Sample
MAF59 Al-O-Ar / Ar-O-Ar / R..O..R / R-O-C=X Definition Mol-In Sample
MAF60 O-- Definition Mol-In Sample
MAF61 R-O-O-R Definition Mol-In Sample
MAF62 Al-NH2 Definition Mol-In Sample
MAF63 Al2-NH Definition Mol-In Sample
MAF64 Al3-N Definition Mol-In Sample
MAF65 Ar-NH2 / X-NH2 Definition Mol-In Sample
MAF66 Ar-NH-Al Definition Mol-In Sample
MAF67 Ar-NAl2 Definition Mol-In Sample
MAF68 RCO-N< / >N-X=X Definition Mol-In Sample
MAF69 Ar2NH / Ar3N / Ar2N-Al / R..N..R Definition Mol-In Sample
MAF70 R#N / R=N- Definition Mol-In Sample
MAF71 R--N--R / R--N--X Definition Mol-In Sample
MAF72 Ar-NO2 / R--N(--R)--O / RO-NO Definition Mol-In Sample
MAF73 Al-NO2 Definition Mol-In Sample
MAF74 Ar-N=X / X-N=X Definition Mol-In Sample
MAF75 N+ (Positively Charged)
N+（带正电荷） 		Definition Mol-In Sample
MAF76 R-SH Definition Mol-In Sample
MAF77 R2S / RS-SR Definition Mol-In Sample
MAF78 R=S Definition Mol-In Sample
MAF79 R-SO-R Definition Mol-In Sample
MAF80 R-SO2-R Definition Mol-In Sample
*来源 Mol-Instincts 数据库

电荷描述符（14个）

Mol-Instincts 样本位置 : 点击 Mol-In Sample >‘’查看我们的数据’’>"分子描述符" > "19. 电荷描述符"

Code#
编号 		Data Name
数据名称 		Determined by*
方法 		Samples
示例
MCH1 Maximum Positive Charge
最大正电荷 		Definition Mol-In Sample
MCH2 Maximum Negative Charge
最大负电荷 		Definition Mol-In Sample
MCH3 Total Positive Charge
总正电荷 		Definition Mol-In Sample
MCH4 Total Negative Charge
总负电荷 		Definition Mol-In Sample
MCH5 Total Absolute Charge
总电荷绝对值 		Definition Mol-In Sample
MCH6 Mean Absolute Charge
平均电荷绝对值 		Definition Mol-In Sample
MCH7 Total Squared Charge
总电荷平方和 		Definition Mol-In Sample
MCH8 Relative Positive Charge
相对正电荷 		Definition Mol-In Sample
MCH9 Relative Negative Charge
相对负电荷 		Definition Mol-In Sample
MCH10 Submolecular Polarity Parameter
分子极性参数 		Definition Mol-In Sample
MCH11 Topological Electronic Descriptor
拓扑电子描述符 		Definition Mol-In Sample
MCH12 Topological Electronic Descriptor (Bond Restricted)
拓扑电子描述符（限定） 		Definition Mol-In Sample
MCH13 Partial Charge Weighted Topological Electronic Descriptor
部分电荷加权拓扑电子描述符 		Definition Mol-In Sample
MCH14 Local Dipole Index
局部偶极指数 		Definition Mol-In Sample
*来源 Mol-Instincts 数据库.

分子性质（26个）

Mol-Instincts 样本位置 : 点击 Mol-In Sample >‘’查看我们的数据’’>"分子描述符" > "20. 分子性质"

Code#
编号 		Data Name
数据名称 		Determined by*
方法 		Samples
示例
MMP1 Unsaturation Index
不饱和指数 		Definition Mol-In Sample
MMP2 Hydrophilic Factor
亲水性因子 		Definition Mol-In Sample
MMP3 Ghose-Crippen Molar Refractivity
Ghose-Crippen摩尔折射率 		Definition Mol-In Sample
MMP4 Fragment-Based Polar Surface Area from N,O Polar Coefficients)
基于N、O极性系数的片段化极性表面积 		Definition Mol-In Sample
MMP5 Fragment-Based Polar Surface Area from N,O,S,P Polar Coefficients)
基于N、O、S、P极性系数片段化极性表面积 		Definition Mol-In Sample
MMP6 Moriguchi Octanol-Water Partition Coefficient (Mlogp)
Moriguchi辛醇-水分配系数（Mlogp） 		Definition Mol-In Sample
MMP7 Squared Moriguchi Octanol-Water Partition Coefficient (Mlogp^2)
平方Moriguchi辛醇-水分配系数（Mlogp^2） 		Definition Mol-In Sample
MMP8 Ghose-Crippen Octanol-Water Partition Coefficient (Alogp)
Ghose-Crippen辛醇-水分配系数（Alogp） 		Definition Mol-In Sample
MMP9 Squared Ghose-Crippen Octanol-Water Partition Coefficient (Alogp^2)
平方Ghose-Crippen辛醇-水分配系数（Alogp^2） 		Definition Mol-In Sample
MMP10 Lipinski Alert Index
Lipinski风险指数 		Definition Mol-In Sample
MMP11 Ghose-Viswanadhan-Wendoloski Drug-Like (Covering 80%)
Ghose-Viswanadhan-Wendoloski药物样化合物（覆盖80%） 		Definition Mol-In Sample
MMP12 Ghose-Viswanadhan-Wendoloski Drug-Like (Covering 50%)
Ghose-Viswanadhan-Wendoloski药物样化合物（覆盖50%） 		Definition Mol-In Sample
MMP13 Ghose-Viswanadhan-Wendoloski Antiinflammatory (Covering 80%)
Ghose-Viswanadhan-Wendoloski抗炎（覆盖80%） 		Definition Mol-In Sample
MMP14 Ghose-Viswanadhan-Wendoloski Antiinflammatory (Covering 50%)
Ghose-Viswanadhan-Wendoloski抗炎（覆盖50%） 		Definition Mol-In Sample
MMP15 Ghose-Viswanadhan-Wendoloski Antidepressant (Covering 80%)
Ghose-Viswanadhan-Wendoloski抗抑郁（覆盖80%） 		Definition Mol-In Sample
MMP16 Ghose-Viswanadhan-Wendoloski Antidepressant (Covering 50%)
Ghose-Viswanadhan-Wendoloski抗抑郁（覆盖50%） 		Definition Mol-In Sample
MMP17 Ghose-Viswanadhan-Wendoloski Antipsychotic (Covering 80%)
Ghose-Viswanadhan-Wendoloski抗精神病（覆盖80%） 		Definition Mol-In Sample
MMP18 Ghose-Viswanadhan-Wendoloski Antipsychotic (Covering 50%)
Ghose-Viswanadhan-Wendoloski抗精神病（覆盖50%） 		Definition Mol-In Sample
MMP19 Ghose-Viswanadhan-Wendoloski Antihypertensive (Covering 80%)
Ghose-Viswanadhan-Wendoloski降压（覆盖80%） 		Definition Mol-In Sample
MMP20 Ghose-Viswanadhan-Wendoloski Antihypertensive (Covering 50%)
Ghose-Viswanadhan-Wendoloski降压（覆盖50%） 		Definition Mol-In Sample
MMP21 Ghose-Viswanadhan-Wendoloski Hypnotic (Covering 80%)
Ghose-Viswanadhan-Wendoloski催眠剂（覆盖80%） 		Definition Mol-In Sample
MMP22 Ghose-Viswanadhan-Wendoloski Hypnotic (Covering 50%)
Ghose-Viswanadhan-Wendoloski催眠剂（覆盖50%） 		Definition Mol-In Sample
MMP23 Ghose-Viswanadhan-Wendoloski Antineoplastic (Covering 80%)
Ghose-Viswanadhan-Wendoloski抗肿瘤（覆盖80%） 		Definition Mol-In Sample
MMP24 Ghose-Viswanadhan-Wendoloski Antineoplastic (Covering 50%)
Ghose-Viswanadhan-Wendoloski抗肿瘤（覆盖50%） 		Definition Mol-In Sample
MMP25 Ghose-Viswanadhan-Wendoloski Antiinfective (Covering 80%)
Ghose-Viswanadhan-Wendoloski抗感染（覆盖80%） 		Definition Mol-In Sample
MMP26 Ghose-Viswanadhan-Wendoloski Antiinfective (Covering 50%)
Ghose-Viswanadhan-Wendoloski抗感染（覆盖50%） 		Definition Mol-In Sample
*来源 Mol-Instincts 数据库.

2D二进制指纹（100个）

Mol-Instincts 样本位置 : 点击 Mol-In 示例 >‘’查看我们的数据’’>"分子描述符" > "21. 2D二进制指纹"

Code#
编号 		Data Name
数据名称 		Determined by*
方法 		Samples
示例
MBF1 Existence of C - C at Topological Distance 1
在拓扑距离为1的情况下存在的C - C键数目 		Definition Mol-In Sample
MBF2 Existence of C - N at Topological Distance 1
在拓扑距离为1的情况下存在的C - N键数目 		Definition Mol-In Sample
MBF3 Existence of C - O at Topological Distance 1
在拓扑距离为1的情况下存在的C - O键数目 		Definition Mol-In Sample
MBF4 Existence of C - S at Topological Distance 1
在拓扑距离为1的情况下存在的C - S键数目 		Definition Mol-In Sample
MBF5 Existence of N - N at Topological Distance 1
在拓扑距离为1的情况下存在的N - N键数目 		Definition Mol-In Sample
MBF6 Existence of N - O at Topological Distance 1
在拓扑距离为1的情况下存在的N - O键数目 		Definition Mol-In Sample
MBF7 Existence of N - S at Topological Distance 1
在拓扑距离为1的情况下存在的N - S键数目 		Definition Mol-In Sample
MBF8 Existence of O - O at Topological Distance 1
在拓扑距离为1的情况下存在的O - O键数目 		Definition Mol-In Sample
MBF9 Existence of O - S at Topological Distance 1
在拓扑距离为1的情况下存在的O - S键数目 		Definition Mol-In Sample
MBF10 Existence of S - S at Topological Distance 1
在拓扑距离为1的情况下存在的S - S键数目 		Definition Mol-In Sample
MBF11 Existence of C - C at Topological Distance 2
在拓扑距离为2的情况下存在的C - C键数目 		Definition Mol-In Sample
MBF12 Existence of C - N at Topological Distance 2
在拓扑距离为2的情况下存在的C - N键数目 		Definition Mol-In Sample
MBF13 Existence of C - O at Topological Distance 2
在拓扑距离为2的情况下存在的C - O键数目 		Definition Mol-In Sample
MBF14 Existence of C - S at Topological Distance 2
在拓扑距离为2的情况下存在的C - S键数目 		Definition Mol-In Sample
MBF15 Existence of N - N at Topological Distance 2
在拓扑距离为2的情况下存在的N - N键数目 		Definition Mol-In Sample
MBF16 Existence of N - O at Topological Distance 2
在拓扑距离为2的情况下存在的N - O键数目 		Definition Mol-In Sample
MBF17 Existence of N - S at Topological Distance 2
在拓扑距离为2的情况下存在的N - S键数目 		Definition Mol-In Sample
MBF18 Existence of O - O at Topological Distance 2
在拓扑距离为2的情况下存在的O - O键数目 		Definition Mol-In Sample
MBF19 Existence of O - S at Topological Distance 2
在拓扑距离为2的情况下存在的O - S键数目 		Definition Mol-In Sample
MBF20 Existence of S - S at Topological Distance 2
在拓扑距离为2的情况下存在的S - S键数目 		Definition Mol-In Sample
MBF21 Existence of C - C at Topological Distance 3
在拓扑距离为3的情况下存在的C - C键数目 		Definition Mol-In Sample
MBF22 Existence of C - N at Topological Distance 3
在拓扑距离为3的情况下存在的C - N键数目 		Definition Mol-In Sample
MBF23 Existence of C - O at Topological Distance 3
在拓扑距离为3的情况下存在的C - O键数目 		Definition Mol-In Sample
MBF24 Existence of C - S at Topological Distance 3
在拓扑距离为3的情况下存在的C - S键数目 		Definition Mol-In Sample
MBF25 Existence of N - N at Topological Distance 3
在拓扑距离为3的情况下存在的N - N键数目 		Definition Mol-In Sample
MBF26 Existence of N - O at Topological Distance 3
在拓扑距离为3的情况下存在的N - O键数目 		Definition Mol-In Sample
MBF27 Existence of N - S at Topological Distance 3
在拓扑距离为3的情况下存在的N - S键数目 		Definition Mol-In Sample
MBF28 Existence of O - O at Topological Distance 3
在拓扑距离为3的情况下存在的O - O键数目 		Definition Mol-In Sample
MBF29 Existence of O - S at Topological Distance 3
在拓扑距离为3的情况下存在的O - S键数目 		Definition Mol-In Sample
MBF30 Existence of S - S at Topological Distance 3
在拓扑距离为3的情况下存在的S - S键数目 		Definition Mol-In Sample
MBF31 Existence of C - C at Topological Distance 4
在拓扑距离为4的情况下存在的C - C键数目 		Definition Mol-In Sample
MBF32 Existence of C - N at Topological Distance 4
在拓扑距离为4的情况下存在的C - N键数目 		Definition Mol-In Sample
MBF33 Existence of C - O at Topological Distance 4
在拓扑距离为4的情况下存在的C - O键数目 		Definition Mol-In Sample
MBF34 Existence of C - S at Topological Distance 4
在拓扑距离为4的情况下存在的C - S键数目 		Definition Mol-In Sample
MBF35 Existence of N - N at Topological Distance 4
在拓扑距离为4的情况下存在的N - N键数目 		Definition Mol-In Sample
MBF36 Existence of N - O at Topological Distance 4
在拓扑距离为4的情况下存在的N - O键数目 		Definition Mol-In Sample
MBF37 Existence of N - S at Topological Distance 4
在拓扑距离为4的情况下存在的N - S键数目 		Definition Mol-In Sample
MBF38 Existence of O - O at Topological Distance 4
在拓扑距离为4的情况下存在的O - O键数目 		Definition Mol-In Sample
MBF39 Existence of O - S at Topological Distance 4
在拓扑距离为4的情况下存在的O - S键数目 		Definition Mol-In Sample
MBF40 Existence of S - S at Topological Distance 4
在拓扑距离为4的情况下存在的S - S键数目 		Definition Mol-In Sample
MBF41 Existence of C - C at Topological Distance 5
在拓扑距离为5的情况下存在的C - C键数目 		Definition Mol-In Sample
MBF42 Existence of C - N at Topological Distance 5
在拓扑距离为5的情况下存在的C - N键数目 		Definition Mol-In Sample
MBF43 Existence of C - O at Topological Distance 5
在拓扑距离为5的情况下存在的C - O键数目 		Definition Mol-In Sample
MBF44 Existence of C - S at Topological Distance 5
在拓扑距离为5的情况下存在的C - S键数目 		Definition Mol-In Sample
MBF45 Existence of N - N at Topological Distance 5
在拓扑距离为5的情况下存在的N - N键数目 		Definition Mol-In Sample
MBF46 Existence of N - O at Topological Distance 5
在拓扑距离为5的情况下存在的N - O键数目 		Definition Mol-In Sample
MBF47 Existence of N - S at Topological Distance 5
在拓扑距离为5的情况下存在的N - S键数目 		Definition Mol-In Sample
MBF48 Existence of O - O at Topological Distance 5
在拓扑距离为5的情况下存在的O - O键数目 		Definition Mol-In Sample
MBF49 Existence of O - S at Topological Distance 5
在拓扑距离为5的情况下存在的O - S键数目 		Definition Mol-In Sample
MBF50 Existence of S - S at Topological Distance 5
在拓扑距离为5的情况下存在的S - S键数目 		Definition Mol-In Sample
MBF51 Existence of C - C at Topological Distance 6
在拓扑距离为6的情况下存在的C - C键数目 		Definition Mol-In Sample
MBF52 Existence of C - N at Topological Distance 6
在拓扑距离为6的情况下存在的C - N键数目 		Definition Mol-In Sample
MBF53 Existence of C - O at Topological Distance 6
在拓扑距离为6的情况下存在的C - O键数目 		Definition Mol-In Sample
MBF54 Existence of C - S at Topological Distance 6
在拓扑距离为6的情况下存在的C - S键数目 		Definition Mol-In Sample
MBF55 Existence of N - N at Topological Distance 6
在拓扑距离为6的情况下存在的N - N键数目 		Definition Mol-In Sample
MBF56 Existence of N - O at Topological Distance 6
在拓扑距离为6的情况下存在的N - O键数目 		Definition Mol-In Sample
MBF57 Existence of N - S at Topological Distance 6
在拓扑距离为6的情况下存在的N - S键数目 		Definition Mol-In Sample
MBF58 Existence of O - O at Topological Distance 6
在拓扑距离为6的情况下存在的O - O键数目 		Definition Mol-In Sample
MBF59 Existence of O - S at Topological Distance 6
在拓扑距离为6的情况下存在的O - S键数目 		Definition Mol-In Sample
MBF60 Existence of S - S at Topological Distance 6
在拓扑距离为6的情况下存在的S - S键数目 		Definition Mol-In Sample
MBF61 Existence of C - C at Topological Distance 7
在拓扑距离为7的情况下存在的C - C键数目 		Definition Mol-In Sample
MBF62 Existence of C - N at Topological Distance 7
在拓扑距离为7的情况下存在的C - N键数目 		Definition Mol-In Sample
MBF63 Existence of C - O at Topological Distance 7
在拓扑距离为7的情况下存在的C - O键数目 		Definition Mol-In Sample
MBF64 Existence of C - S at Topological Distance 7
在拓扑距离为7的情况下存在的C - S键数目 		Definition Mol-In Sample
MBF65 Existence of N - N at Topological Distance 7
在拓扑距离为7的情况下存在的N - N键数目 		Definition Mol-In Sample
MBF66 Existence of N - O at Topological Distance 7
在拓扑距离为7的情况下存在的N - O键数目 		Definition Mol-In Sample
MBF67 Existence of N - S at Topological Distance 7
在拓扑距离为7的情况下存在的N - S键数目 		Definition Mol-In Sample
MBF68 Existence of O - O at Topological Distance 7
在拓扑距离为7的情况下存在的O - O键数目 		Definition Mol-In Sample
MBF69 Existence of O - S at Topological Distance 7
在拓扑距离为7的情况下存在的O - S键数目 		Definition Mol-In Sample
MBF70 Existence of S - S at Topological Distance 7
在拓扑距离为7的情况下存在的S - S键数目 		Definition Mol-In Sample
MBF71 Existence of C - C at Topological Distance 8
在拓扑距离为8的情况下存在的C - C键数目 		Definition Mol-In Sample
MBF72 Existence of C - N at Topological Distance 8
在拓扑距离为8的情况下存在的C - N键数目 		Definition Mol-In Sample
MBF73 Existence of C - O at Topological Distance 8
在拓扑距离为8的情况下存在的C - O键数目 		Definition Mol-In Sample
MBF74 Existence of C - S at Topological Distance 8
在拓扑距离为8的情况下存在的C - S键数目 		Definition Mol-In Sample
MBF75 Existence of N - N at Topological Distance 8
在拓扑距离为8的情况下存在的N - N键数目 		Definition Mol-In Sample
MBF76 Existence of N - O at Topological Distance 8
在拓扑距离为8的情况下存在的N - O键数目 		Definition Mol-In Sample
MBF77 Existence of N - S at Topological Distance 8
在拓扑距离为8的情况下存在的N - S键数目 		Definition Mol-In Sample
MBF78 Existence of O - O at Topological Distance 8
在拓扑距离为8的情况下存在的O - O键数目 		Definition Mol-In Sample
MBF79 Existence of O - S at Topological Distance 8
在拓扑距离为8的情况下存在的O - S键数目 		Definition Mol-In Sample
MBF80 Existence of S - S at Topological Distance 8
在拓扑距离为8的情况下存在的S - S键数目 		Definition Mol-In Sample
MBF81 Existence of C - C at Topological Distance 9
在拓扑距离为9的情况下存在的C - C键数目 		Definition Mol-In Sample
MBF82 Existence of C - N at Topological Distance 9
在拓扑距离为9的情况下存在的C - N键数目 		Definition Mol-In Sample
MBF83 Existence of C - O at Topological Distance 9
在拓扑距离为9的情况下存在的C - O键数目 		Definition Mol-In Sample
MBF84 Existence of C - S at Topological Distance 9
在拓扑距离为9的情况下存在的C - S键数目 		Definition Mol-In Sample
MBF85 Existence of N - N at Topological Distance 9
在拓扑距离为9的情况下存在的N - N键数目 		Definition Mol-In Sample
MBF86 Existence of N - O at Topological Distance 9
在拓扑距离为9的情况下存在的N - O键数目 		Definition Mol-In Sample
MBF87 Existence of N - S at Topological Distance 9
在拓扑距离为9的情况下存在的N - S键数目 		Definition Mol-In Sample
MBF88 Existence of O - O at Topological Distance 9
在拓扑距离为9的情况下存在的O - O键数目 		Definition Mol-In Sample
MBF89 Existence of O - S at Topological Distance 9
在拓扑距离为9的情况下存在的O - S键数目 		Definition Mol-In Sample
MBF90 Existence of S - S at Topological Distance 9
在拓扑距离为9的情况下存在的S - S键数目 		Definition Mol-In Sample
MBF91 Existence of C - C at Topological Distance 10
在拓扑距离为10的情况下存在的C - C键数目 		Definition Mol-In Sample
MBF92 Existence of C - N at Topological Distance 10
在拓扑距离为10的情况下存在的C - N键数目 		Definition Mol-In Sample
MBF93 Existence of C - O at Topological Distance 10
在拓扑距离为10的情况下存在的C - O键数目 		Definition Mol-In Sample
MBF94 Existence of C - S at Topological Distance 10
在拓扑距离为10的情况下存在的C - S键数目 		Definition Mol-In Sample
MBF95 Existence of N - N at Topological Distance 10
在拓扑距离为10的情况下存在的N - N键数目 		Definition Mol-In Sample
MBF96 Existence of N - O at Topological Distance 10
在拓扑距离为10的情况下存在的N - O键数目 		Definition Mol-In Sample
MBF97 Existence of N - S at Topological Distance 10
在拓扑距离为10的情况下存在的N - S键数目 		Definition Mol-In Sample
MBF98 Existence of O - O at Topological Distance 10
在拓扑距离为10的情况下存在的O - O键数目 		Definition Mol-In Sample
MBF99 Existence of O - S at Topological Distance 10
在拓扑距离为10的情况下存在的O - S键数目 		Definition Mol-In Sample
MBF100 Existence of S - S at Topological Distance 10
在拓扑距离为10的情况下存在的S - S键数目 		Definition Mol-In Sample
*来源 Mol-Instincts 数据库.

2D频率指纹（100个）

Mol-Instincts 样本位置 : 点击 Mol-In Sample >‘’查看我们的数据’’>"分子描述符" > "22. 2D频率指纹"

Code#
编号 		Data Name
数据名称 		Determined by*
方法 		Samples
示例
MFF1 Frequency of C - C at Topological Distance 1
拓扑距离为1的情况下C - C键的频率 		Definition Mol-In Sample
MFF2 Frequency of C - N at Topological Distance 1
拓扑距离为1的情况下C - N键的频率 		Definition Mol-In Sample
MFF3 Frequency of C - O at Topological Distance 1
拓扑距离为1的情况下C - O键的频率 		Definition Mol-In Sample
MFF4 Frequency of C - S at Topological Distance 1
拓扑距离为1的情况下C - S键的频率 		Definition Mol-In Sample
MFF5 Frequency of N - N at Topological Distance 1
拓扑距离为1的情况下N - N键的频率 		Definition Mol-In Sample
MFF6 Frequency of N - O at Topological Distance 1
拓扑距离为1的情况下N - O键的频率 		Definition Mol-In Sample
MFF7 Frequency of N - S at Topological Distance 1
拓扑距离为1的情况下N - S键的频率 		Definition Mol-In Sample
MFF8 Frequency of O - O at Topological Distance 1
拓扑距离为1的情况下O - O键的频率 		Definition Mol-In Sample
MFF9 Frequency of O - S at Topological Distance 1
拓扑距离为1的情况下O - S键的频率 		Definition Mol-In Sample
MFF10 Frequency of S - S at Topological Distance 1
拓扑距离为1的情况下S - S键的频率 		Definition Mol-In Sample
MFF11 Frequency of C - C at Topological Distance 2
拓扑距离为2的情况下C - C键的频率 		Definition Mol-In Sample
MFF12 Frequency of C - N at Topological Distance 2
拓扑距离为2的情况下C - N键的频率 		Definition Mol-In Sample
MFF13 Frequency of C - O at Topological Distance 2
拓扑距离为2的情况下C - O键的频率 		Definition Mol-In Sample
MFF14 Frequency of C - S at Topological Distance 2
拓扑距离为2的情况下C - S键的频率 		Definition Mol-In Sample
MFF15 Frequency of N - N at Topological Distance 2
拓扑距离为2的情况下N - N键的频率 		Definition Mol-In Sample
MFF16 Frequency of N - O at Topological Distance 2
拓扑距离为2的情况下N - O键的频率 		Definition Mol-In Sample
MFF17 Frequency of N - S at Topological Distance 2
拓扑距离为2的情况下N - S键的频率 		Definition Mol-In Sample
MFF18 Frequency of O - O at Topological Distance 2
拓扑距离为2的情况下O - O键的频率 		Definition Mol-In Sample
MFF19 Frequency of O - S at Topological Distance 2
拓扑距离为2的情况下O - S键的频率 		Definition Mol-In Sample
MFF20 Frequency of S - S at Topological Distance 2
拓扑距离为2的情况下S - S键的频率 		Definition Mol-In Sample
MFF21 Frequency of C - C at Topological Distance 3
拓扑距离为3的情况下C - C键的频率 		Definition Mol-In Sample
MFF22 Frequency of C - N at Topological Distance 3
拓扑距离为3的情况下C - N键的频率 		Definition Mol-In Sample
MFF23 Frequency of C - O at Topological Distance 3
拓扑距离为3的情况下C - O键的频率 		Definition Mol-In Sample
MFF24 Frequency of C - S at Topological Distance 3
拓扑距离为3的情况下C - S键的频率 		Definition Mol-In Sample
MFF25 Frequency of N - N at Topological Distance 3
拓扑距离为3的情况下N - N键的频率 		Definition Mol-In Sample
MFF26 Frequency of N - O at Topological Distance 3
拓扑距离为3的情况下N - O键的频率 		Definition Mol-In Sample
MFF27 Frequency of N - S at Topological Distance 3
拓扑距离为3的情况下N - S键的频率 		Definition Mol-In Sample
MFF28 Frequency of O - O at Topological Distance 3
拓扑距离为3的情况下O - O键的频率 		Definition Mol-In Sample
MFF29 Frequency of O - S at Topological Distance 3
拓扑距离为3的情况下O - S键的频率 		Definition Mol-In Sample
MFF30 Frequency of S - S at Topological Distance 3
拓扑距离为3的情况下S - S键的频率 		Definition Mol-In Sample
MFF31 Frequency of C - C at Topological Distance 4
拓扑距离为4的情况下C - C键的频率 		Definition Mol-In Sample
MFF32 Frequency of C - N at Topological Distance 4
拓扑距离为4的情况下C - N键的频率 		Definition Mol-In Sample
MFF33 Frequency of C - O at Topological Distance 4
拓扑距离为4的情况下C - O键的频率 		Definition Mol-In Sample
MFF34 Frequency of C - S at Topological Distance 4
拓扑距离为4的情况下C - S键的频率 		Definition Mol-In Sample
MFF35 Frequency of N - N at Topological Distance 4
拓扑距离为4的情况下N - N键的频率 		Definition Mol-In Sample
MFF36 Frequency of N - O at Topological Distance 4
拓扑距离为4的情况下N - O键的频率 		Definition Mol-In Sample
MFF37 Frequency of N - S at Topological Distance 4
拓扑距离为4的情况下N - S键的频率 		Definition Mol-In Sample
MFF38 Frequency of O - O at Topological Distance 4
拓扑距离为4的情况下O - O键的频率 		Definition Mol-In Sample
MFF39 Frequency of O - S at Topological Distance 4
拓扑距离为4的情况下O - S键的频率 		Definition Mol-In Sample
MFF40 Frequency of S - S at Topological Distance 4
拓扑距离为4的情况下S - S键的频率 		Definition Mol-In Sample
MFF41 Frequency of C - C at Topological Distance 5
拓扑距离为5的情况下C - C键的频率 		Definition Mol-In Sample
MFF42 Frequency of C - N at Topological Distance 5
拓扑距离为5的情况下C - N键的频率 		Definition Mol-In Sample
MFF43 Frequency of C - O at Topological Distance 5
拓扑距离为5的情况下C - O键的频率 		Definition Mol-In Sample
MFF44 Frequency of C - S at Topological Distance 5
拓扑距离为5的情况下C - S键的频率 		Definition Mol-In Sample
MFF45 Frequency of N - N at Topological Distance 5
拓扑距离为5的情况下N - N键的频率 		Definition Mol-In Sample
MFF46 Frequency of N - O at Topological Distance 5
拓扑距离为5的情况下N - O键的频率 		Definition Mol-In Sample
MFF47 Frequency of N - S at Topological Distance 5
拓扑距离为5的情况下N - S键的频率 		Definition Mol-In Sample
MFF48 Frequency of O - O at Topological Distance 5
拓扑距离为5的情况下O - O键的频率 		Definition Mol-In Sample
MFF49 Frequency of O - S at Topological Distance 5
拓扑距离为5的情况下O - S键的频率 		Definition Mol-In Sample
MFF50 Frequency of S - S at Topological Distance 5
拓扑距离为5的情况下S - S键的频率 		Definition Mol-In Sample
MFF51 Frequency of C - C at Topological Distance 6
拓扑距离为6的情况下C - C键的频率 		Definition Mol-In Sample
MFF52 Frequency of C - N at Topological Distance 6
拓扑距离为6的情况下C - N键的频率 		Definition Mol-In Sample
MFF53 Frequency of C - O at Topological Distance 6
拓扑距离为6的情况下C - O键的频率 		Definition Mol-In Sample
MFF54 Frequency of C - S at Topological Distance 6
拓扑距离为6的情况下C - S键的频率 		Definition Mol-In Sample
MFF55 Frequency of N - N at Topological Distance 6
拓扑距离为6的情况下N - N键的频率 		Definition Mol-In Sample
MFF56 Frequency of N - O at Topological Distance 6
拓扑距离为6的情况下N - O键的频率 		Definition Mol-In Sample
MFF57 Frequency of N - S at Topological Distance 6
拓扑距离为6的情况下N - S键的频率 		Definition Mol-In Sample
MFF58 Frequency of O - O at Topological Distance 6
拓扑距离为6的情况下O - O键的频率 		Definition Mol-In Sample
MFF59 Frequency of O - S at Topological Distance 6
拓扑距离为6的情况下O - S键的频率 		Definition Mol-In Sample
MFF60 Frequency of S - S at Topological Distance 6
拓扑距离为6的情况下S - S键的频率 		Definition Mol-In Sample
MFF61 Frequency of C - C at Topological Distance 7
拓扑距离为7的情况下C - C键的频率 		Definition Mol-In Sample
MFF62 Frequency of C - N at Topological Distance 7
拓扑距离为7的情况下C - N键的频率 		Definition Mol-In Sample
MFF63 Frequency of C - O at Topological Distance 7
拓扑距离为7的情况下C - O键的频率 		Definition Mol-In Sample
MFF64 Frequency of C - S at Topological Distance 7
拓扑距离为7的情况下C - S键的频率 		Definition Mol-In Sample
MFF65 Frequency of N - N at Topological Distance 7
拓扑距离为7的情况下N - N键的频率 		Definition Mol-In Sample
MFF66 Frequency of N - O at Topological Distance 7
拓扑距离为7的情况下N - O键的频率 		Definition Mol-In Sample
MFF67 Frequency of N - S at Topological Distance 7
拓扑距离为7的情况下N - S键的频率 		Definition Mol-In Sample
MFF68 Frequency of O - O at Topological Distance 7
拓扑距离为7的情况下O - O键的频率 		Definition Mol-In Sample
MFF69 Frequency of O - S at Topological Distance 7
拓扑距离为7的情况下O - S键的频率 		Definition Mol-In Sample
MFF70 Frequency of S - S at Topological Distance 7
拓扑距离为7的情况下S - S键的频率 		Definition Mol-In Sample
MFF71 Frequency of C - C at Topological Distance 8
拓扑距离为8的情况下C - C键的频率 		Definition Mol-In Sample
MFF72 Frequency of C - N at Topological Distance 8
拓扑距离为8的情况下C - N键的频率 		Definition Mol-In Sample
MFF73 Frequency of C - O at Topological Distance 8
拓扑距离为8的情况下C - O键的频率 		Definition Mol-In Sample
MFF74 Frequency of C - S at Topological Distance 8
拓扑距离为8的情况下C - S键的频率 		Definition Mol-In Sample
MFF75 Frequency of N - N at Topological Distance 8
拓扑距离为8的情况下N - N键的频率 		Definition Mol-In Sample
MFF76 Frequency of N - O at Topological Distance 8
拓扑距离为8的情况下N - O键的频率 		Definition Mol-In Sample
MFF77 Frequency of N - S at Topological Distance 8
拓扑距离为8的情况下N - S键的频率 		Definition Mol-In Sample
MFF78 Frequency of O - O at Topological Distance 8
拓扑距离为8的情况下O - O键的频率 		Definition Mol-In Sample
MFF79 Frequency of O - S at Topological Distance 8
拓扑距离为8的情况下O - S键的频率 		Definition Mol-In Sample
MFF80 Frequency of S - S at Topological Distance 8
拓扑距离为8的情况下S - S键的频率 		Definition Mol-In Sample
MFF81 Frequency of C - C at Topological Distance 9
拓扑距离为9的情况下C - C键的频率 		Definition Mol-In Sample
MFF82 Frequency of C - N at Topological Distance 9
拓扑距离为9的情况下C - N键的频率 		Definition Mol-In Sample
MFF83 Frequency of C - O at Topological Distance 9
拓扑距离为9的情况下C - O键的频率 		Definition Mol-In Sample
MFF84 Frequency of C - S at Topological Distance 9
拓扑距离为9的情况下C - S键的频率 		Definition Mol-In Sample
MFF85 Frequency of N - N at Topological Distance 9
拓扑距离为9的情况下N - N键的频率 		Definition Mol-In Sample
MFF86 Frequency of N - O at Topological Distance 9
拓扑距离为9的情况下N - O键的频率 		Definition Mol-In Sample
MFF87 Frequency of N - S at Topological Distance 9
拓扑距离为9的情况下N- S键的频率 		Definition Mol-In Sample
MFF88 Frequency of O - O at Topological Distance 9
拓扑距离为9的情况下O - O键的频率 		Definition Mol-In Sample
MFF89 Frequency of O - S at Topological Distance 9
拓扑距离为9的情况下O - S键的频率 		Definition Mol-In Sample
MFF90 Frequency of S - S at Topological Distance 9
拓扑距离为9的情况下S - S键的频率 		Definition Mol-In Sample
MFF91 Frequency of C - C at Topological Distance 10
拓扑距离为10的情况下C - C键的频率 		Definition Mol-In Sample
MFF92 Frequency of C - N at Topological Distance 10
拓扑距离为10的情况下C - N键的频率 		Definition Mol-In Sample
MFF93 Frequency of C - O at Topological Distance 10
拓扑距离为10的情况下C - O键的频率 		Definition Mol-In Sample
MFF94 Frequency of C - S at Topological Distance 10
拓扑距离为10的情况下C - S键的频率 		Definition Mol-In Sample
MFF95 Frequency of N - N at Topological Distance 10
拓扑距离为10的情况下N - N键的频率 		Definition Mol-In Sample
MFF96 Frequency of N - O at Topological Distance 10
拓扑距离为10的情况下N - O键的频率 		Definition Mol-In Sample
MFF97 Frequency of N - S at Topological Distance 10
拓扑距离为10的情况下N - S键的频率 		Definition Mol-In Sample
MFF98 Frequency of O - O at Topological Distance 10
拓扑距离为10的情况下O - O键的频率 		Definition Mol-In Sample
MFF99 Frequency of O - S at Topological Distance 10
拓扑距离为10的情况下O - S键的频率 		Definition Mol-In Sample
MFF100 Frequency of S - S at Topological Distance 10
拓扑距离为10的情况下S - S键的频率 		Definition Mol-In Sample
*来源 Mol-Instincts 数据库.

每个化合物的完整描述符文件（可下载）

每种单一化合物总共有2000多个描述符作为一个Excel文件，可以通过在订阅后从Mol-Instincts网站下载或请求交付服务来获得。

深数据交付服务的代码：FDF0

完整描述符样本文件下载位置：点击Mol-In样本 > “查看我们的数据” > 化合物的2D图像右侧的“保存为CSV的描述符”按钮。

化学标识符和基本信息

Mol-Instincts 样本位置 : 点击 Mol-In Sample >‘’查看我们的数据’’
ChemRTP 样本位置 : 点击 ChemRTP Sample > 点击化合物图像
Code#
编号 		Data Name
数据名称 		Determined by*
方法 		Samples
示例
CIB1 InChI Definition Mol-In Sample ChemRTP Sample
CIB2 InChIKey Definition Mol-In Sample ChemRTP Sample
CIB3 IUPAC Name
IUPAC 名称 		Definition Mol-In Sample ChemRTP Sample
CIB4 SMILES String
SMILES 字符串 		Definition Mol-In Sample ChemRTP Sample
CIB5 Synonyms
同义词 		Traditional Mol-In Sample ChemRTP Sample
CIB6 Chemical Structure
化学结构 		Definition Mol-In Sample ChemRTP Sample
CIB7 Chemical Formula
化学式 		Definition Mol-In Sample ChemRTP Sample
CIB8 Molecular Weight
分子量 		Definition Mol-In Sample ChemRTP Sample
CIB9 Optimized Structure Data File (SDF/MOL, downloadable)**
优化结构数据文件（SDF/MOL，可下载）** 		Definition
*来源 Mol-Instincts 数据库和/或 ChemRTP
**基于 DFT-B3LYP 函数和 6-31G* 基集的优化结构

自由基深数据

常数的热物理化学、热力学和传递性质（7个）

Code#
编号		 Data Name
数据名称		 Determined by*
方法
FRPC1 Absolute Entropy of Ideal Gas at 298.15 K and 1 bar
298.15 K、1 bar下理想气体绝对熵		 QSQN
FRPC2 Dipole Moment
偶极矩		 Quantum Chemistry
FRPC3 Enthalpy (Heat) of Formation for Ideal Gas at 298.15 K
298.15 K下理想气体生成焓（热量）		 QSQN
FRPC4 Gibbs Energy of Formation for Ideal Gas at 298.15 K and 1 bar
298.15 K、1 bar条件下理想气体生成吉布斯自由能 		QSQN
FRPC5 Radius of Gyration
旋转半径		 Quantum Chemistry
FRPC6 van der Waals Area
范德华面积		 Quantum Chemistry
FRPC7 van der Waals Reduced Volume
范德华约化体积		 Quantum Chemistry
*来源 Mol-Instincts 数据库.

温度相关的热物理化学、热力学和传递性质（1个）

Code#
编号		 Data Name
数据名称		 Determined by*
方法
FRPT1 Heat Capacity of Ideal Gas
理想气体热容		 QSQN
*来源 Mol-Instincts 数据库.

谱学数据（3个）

Code#
编号		 Data Name
数据名称		 Determined by*
方法
FRS1 IR (Infrared) Spectra
红外（IR）光谱		 Quantum Chemistry
FRS2 Downloadable IR (Infrared) JDX file
可下载的红外（IR）JDX文件		 Quantum Chemistry
FRS3 VCD (Vibrational Circular Dichroism) Spectra
振动圆二色性（VCD）光谱		 Quantum Chemistry
*来源 Mol-Instincts 数据库.

量子化学计算数据（60个）

Code#
编号		 Data Name
数据名称		 Determined by*
方法
FRQC1 Number of Atoms
原子数		 Quantum Chemistry
FRQC2 Charge
电荷		 Quantum Chemistry
FRQC3 Spin Multiplicity
自旋多重度		 Quantum Chemistry
FRQC4 Number of Electrons
电子数		 Quantum Chemistry
FRQC5 Number of Alpha Electrons
Alpha电子数		 Quantum Chemistry
FRQC6 Number of Beta Electrons
Beta子数		 Quantum Chemistry
FRQC7 Number of Basis Functions
基函数数目		 Quantum Chemistry
FRQC8 Number of Contracted Shells
收缩壳层数		 Quantum Chemistry
FRQC9 Highest Angular Momentum
最大角动量		 Quantum Chemistry
FRQC10 Largest Degree of Contraction
最大收缩度		 Quantum Chemistry
FRQC11 number of primitive shells
原始壳数		 Quantum Chemistry
FRQC12 Virial Ratio
维里比		 Quantum Chemistry
FRQC13 Total Energy
总能量		 Quantum Chemistry
FRQC14 Atomic Numbers
原子序数		 Quantum Chemistry
FRQC15 Nuclear Charges
核电荷		 Quantum Chemistry
FRQC16 Cartesian Coordinate
笛卡尔坐标		 Quantum Chemistry
FRQC17 Cartesian Gradient
笛卡尔梯度		 Quantum Chemistry
FRQC18 Cartesian Force Constants
笛卡尔力常数		 Quantum Chemistry
FRQC19 Dipole Moment
偶极矩		 Quantum Chemistry
FRQC20 Mulliken Charges
Mulliken电荷		 Quantum Chemistry
FRQC21 Integer Atom Types
整数原子类型		 Quantum Chemistry
FRQC22 MM (Molecular Mechanics) Charges
MM（分子力学）电荷		 Quantum Chemistry
FRQC23 Integer Atomic Weights
整数原子质量		 Quantum Chemistry
FRQC24 Real Atomic Weights
真实原子质量		 Quantum Chemistry
FRQC25 Atom Residue Info
原子残基信息		 Quantum Chemistry
FRQC26 Atom Fragment Info
原子片段信息		 Quantum Chemistry
FRQC27 Atom Residue Num
原子残基数		 Quantum Chemistry
FRQC28 Nuclear Spins
核自旋		 Quantum Chemistry
FRQC29 Nuclear ZEFF (Effective Charge)
有效核电荷		 Quantum Chemistry
FRQC30 Nuclear QMom (Quadrupole Moment)
核四极矩		 Quantum Chemistry
FRQC31 Nuclear GFac (Magnetic Moment)
核磁矩		 Quantum Chemistry
FRQC32 MicOpt
MicOpt		 Quantum Chemistry
FRQC33 Constraint Structure
约束结构		 Quantum Chemistry
FRQC34 ONIOM Charges
ONIOM电荷		 Quantum Chemistry
FRQC35 ONIOM Spin Multiplicities
ONIOM自旋多重度		 Quantum Chemistry
FRQC36 Atom Layers
原子层		 Quantum Chemistry
FRQC37 Atom Modifiers
原子修饰符		 Quantum Chemistry
FRQC38 Integer Atom Modified Types
整数原子修正类型		 Quantum Chemistry
FRQC39 Link Atoms
链接原子		 Quantum Chemistry
FRQC40 Atom Modified MM (Molecular Mechanics) Charges
MM（分子力学）电荷修正类型		 Quantum Chemistry
FRQC41 Link Distances
链接距离		 Quantum Chemistry
FRQC42 NBond (Formal Number of Bonds)
NBond（键的形式数）		 Quantum Chemistry
FRQC43 IBond Connectivity Information (Integer)
IBond连通性信息（整数）		 Quantum Chemistry
FRQC44 RBond Connectivity Information (Real)
RBond连通性信息（实数）		 Quantum Chemistry
FRQC45 Shell Types
壳类型		 Quantum Chemistry
FRQC46 Number of Primitives Per Shell
每壳层基元数目		 Quantum Chemistry
FRQC47 Shell to Atom Map
壳至原子映射		 Quantum Chemistry
FRQC48 Primitive Exponents
基元号		 Quantum Chemistry
FRQC49 Contraction Coefficients
缩合系数		 Quantum Chemistry
FRQC50 Contraction Coefficients for P Portion of S=P Shells
S=P壳的P部分缩合系数		 Quantum Chemistry
FRQC51 Coordinates of Each Shell
壳坐标		 Quantum Chemistry
FRQC52 Alpha Orbital Energies
Alpha轨道能量		 Quantum Chemistry
FRQC53 Beta Orbital Energies
Beta轨道能量		 Quantum Chemistry
FRQC54 NMR Shielding
核磁共振屏蔽		 Quantum Chemistry
FRQC55 Spin-Rotation Tensors
自旋-转动张量		 Quantum Chemistry
FRQC56 QEq (Charge Equilibration) Coupling Tensors
QEq（电荷均衡）耦合张量		 Quantum Chemistry
FRQC57 Optimization Point: 1 Results for Each Geometry
几何结果优化点		 Quantum Chemistry
FRQC58 Optimization Point: 1 Geometries
几何优化点		 Quantum Chemistry
FRQC59 Optimization Point: 1 Gradient at Each Geometry
几何梯度优化点		 Quantum Chemistry
FRQC60 Optimization Number of Geometries
几何优化步数		 Quantum Chemistry
*来源 Mol-Instincts 数据库

3D可视化、动画和分析（11个）

Code#
编号		 Data Name
数据名称		 Determined by*
方法
FRQP1 Optimized 3D Structure Data
优化后三维结构数据		 Quantum Chemistry
FRQP2 Optimized 3D Structure Image
优化后三维结构图像 		Quantum Chemistry
FRQP3 Optimized 3D Structure Interactive Visualization
优化后三维结构互动可视化 		Quantum Chemistry
FRQP4 Optimized 3D Structure Bond Length and Bond Angle Measurement
优化后三维结构键长和键角测量值 		Quantum Chemistry
FRQP5 Vibrational Frequency Data
振动频率数据 		Quantum Chemistry
FRQP6 Vibrational Frequency 3D Image
振动频率3D图像 		Quantum Chemistry
FRQP7 Vibrational Frequency Interactive Visualization
振动频率交互可视化 		Quantum Chemistry
FRQP8 Vibrational Frequency 3D Animation
振动频率3D动画 		Quantum Chemistry
FRQP9 Molecular Orbitals 2D Image
分子轨道2D图像 		Quantum Chemistry
FRQP10 Molecular Orbitals 3D Image
分子轨道3D图像 		Quantum Chemistry
FRQP11 Molecular Orbitals Interactive Visualization
分子轨道互动可视化 		Quantum Chemistry
*来源 Mol-Instincts 数据库

量子化学描述符（156个）

Code#
编号		 Data Name
数据名称		 Determined by*
方法
FRQD1 No. of Occupied Electronic Levels
占据电子层数值		 Quantum Chemistry
FRQD2 No. of Occupied Electronic Levels / # of Atoms
占据电子层数/原子数		 Quantum Chemistry
FRQD3 HOMO-1 Energy
HOMO-1 能量		 Quantum Chemistry
FRQD4 HOMO Energy
HOMO 能量		 Quantum Chemistry
FRQD5 LUMO Energy
LUMO 能量		 Quantum Chemistry
FRQD6 LUMO+1 Energy
LUMO+1 能量		 Quantum Chemistry
FRQD7 HOMO - LUMO Energy Gap
HOMO - LUMO 能隙		 Quantum Chemistry
FRQD8 Min Nucleophilic Reactivity Index (S)
最小亲核反应指数 (S)		 Quantum Chemistry
FRQD9 Max Nucleophilic Reactivity Index (S)
最大亲核反应指数 (S)		 Quantum Chemistry
FRQD10 Average Nucleophilic Reactivity Index (S)
平均亲核反应指数 (S)		 Quantum Chemistry
FRQD11 Min Nucleophilic Reactivity Index (N)
最小亲核反应指数（N）		 Quantum Chemistry
FRQD12 Max Nucleophilic Reactivity Index (N)
最大亲核反应指数（N）		 Quantum Chemistry
FRQD13 Average Nucleophilic Reactivity Index (N)
平均亲核反应指数（N）		 Quantum Chemistry
FRQD14 Min Nucleophilic Reactivity Index (C)
最小亲核反应指数 (C)		 Quantum Chemistry
FRQD15 Max Nucleophilic Reactivity Index (C)
最大亲核反应指数（C）		 Quantum Chemistry
FRQD16 Average Nucleophilic Reactivity Index (C)
平均亲核反应指数 (C)		 Quantum Chemistry
FRQD17 Min Nucleophilic Reactivity Index (O)
最小亲核反应指数（O）		 Quantum Chemistry
FRQD18 Max Nucleophilic Reactivity Index (O)
最大亲核反应指数（O）		 Quantum Chemistry
FRQD19 Average Nucleophilic Reactivity Index (O)
平均亲核反应指数 (O)		 Quantum Chemistry
FRQD20 Min Electrophilic Reactivity Index (S)
最小亲电反应指数（S）		 Quantum Chemistry
FRQD21 Max Electrophilic Reactivity Index (S)
最大亲电反应指数（S）		 Quantum Chemistry
FRQD22 Average Electrophilic Reactivity Index (S)
平均亲电反应指数（S）		 Quantum Chemistry
FRQD23 Min Electrophilic Reactivity Index (N)
最小亲电反应性指数（N）		 Quantum Chemistry
FRQD24 Max Electrophilic Reactivity Index (N)
最大亲电反应性指数（N）		 Quantum Chemistry
FRQD25 Average Electrophilic Reactivity Index (N)
平均亲电反应性指数（N）		 Quantum Chemistry
FRQD26 Min Electrophilic Reactivity Index (C)
最小亲电反应性指数（C）		 Quantum Chemistry
FRQD27 Max Electrophilic Reactivity Index (C)
最大亲电反应指数（C）		 Quantum Chemistry
FRQD28 Average Electrophilic Reactivity Index (C)
平均亲电反应指数 (C)		 Quantum Chemistry
FRQD29 Min Electrophilic Reactivity Index (O)
最小亲电反应指数 (O)		 Quantum Chemistry
FRQD30 Max Electrophilic Reactivity Index (O)
最大亲电反应指数（O）		 Quantum Chemistry
FRQD31 Average Electrophilic Reactivity Index (O)
亲电平均反应指数（O）		 Quantum Chemistry
FRQD32 Min 1-Electron Reactivity Index (S)
最小亲电反应性指数（S）		 Quantum Chemistry
FRQD33 Max 1-Electron Reactivity Index (S)
最大亲电反应性指数（S）		 Quantum Chemistry
FRQD34 Average 1-Electron Reactivity Index (S)
平均亲电反应性指数（S）		 Quantum Chemistry
FRQD35 Min 1-Electron Reactivity Index (N)
最小亲电反应性指数（N）		 Quantum Chemistry
FRQD36 Max 1-Electron Reactivity Index (N)
最大亲电反应性指数（N）		 Quantum Chemistry
FRQD37 Average 1-Electron Reactivity Index (N)
平均亲电反应性指数（N）		 Quantum Chemistry
FRQD38 Min 1-Electron Reactivity Index (C)
最小亲电反应性指数 (C)		 Quantum Chemistry
FRQD39 Max 1-Electron Reactivity Index (C)
最大亲电反应性指数（C）		 Quantum Chemistry
FRQD40 Average 1-Electron Reactivity Index (C)
平均亲电反应性指数 (C)		 Quantum Chemistry
FRQD41 Min 1-Electron Reactivity Index (O)
最小亲电反应性指数 (O)		 Quantum Chemistry
FRQD42 Max 1-Electron Reactivity Index (O)
最大亲电反应性指数（O）		 Quantum Chemistry
FRQD43 Average 1-Electron Reactivity Index (O)
平均亲电反应性指数 (O)		 Quantum Chemistry
FRQD44 Max Net Atomic Charge (S)
最大原子净电荷 (S)		 Quantum Chemistry
FRQD45 Min Net Atomic Charge (S)
最小原子净电荷（S）		 Quantum Chemistry
FRQD46 Max Net Atomic Charge (N)
最大原子净电荷（N）		 Quantum Chemistry
FRQD47 Min Net Atomic Charge (N)
最小原子净电荷 (N)		 Quantum Chemistry
FRQD48 Max Net Atomic Charge (C)
最大净原子电荷 (C)		 Quantum Chemistry
FRQD49 Min Net Atomic Charge (C)
最小原子净电荷 (C)		 Quantum Chemistry
FRQD50 Max Net Atomic Charge (O)
最大净原子电荷 (O)		 Quantum Chemistry
FRQD51 Min Net Atomic Charge (O)
最小原子净电荷 (O)		 Quantum Chemistry
FRQD52 Max Net Atomic Charge (H)
最大原子净电荷 (H)		 Quantum Chemistry
FRQD53 Min Net Atomic Charge (H)
最小原子净电荷 (H)		 Quantum Chemistry
FRQD54 Max Net Atomic Charge
最大原子净电荷		 Quantum Chemistry
FRQD55 Min Net Atomic Charge
最小原子净电荷		 Quantum Chemistry
FRQD56 Total Molecular Dipole
总分子偶极		 Quantum Chemistry
FRQD57 Total Point Charge Comp. (Molecular Dipole)
总点电荷(分子偶极）		 Quantum Chemistry
FRQD58 Total Hybridization Comp. (Molecular Dipole)
总杂化能（分子偶极）		 Quantum Chemistry
FRQD59 Image of The Onsager-Kirkwood Solvation Energy
Onsager-Kirkwood溶解能图像		 Quantum Chemistry
FRQD60 Total Molecular Surface Area
总分子表面积		 Quantum Chemistry
FRQD61 Partial Positive Surface Area
部分正电表面积		 Quantum Chemistry
FRQD62 Partial Negative Surface Area
部分负电表面积		 Quantum Chemistry
FRQD63 Difference in Charged Partial Surface Areas (PPSA1-PNSA1)
带电部分表面积差值(PPSA1-PNSA1)		 Quantum Chemistry
FRQD64 Fractional Partial Positive Surface Area (PPSA-1/TMSA)
分数部分正电表面积(PPSA-1/TMSA)		 Quantum Chemistry
FRQD65 Fractional Partial Negative Surface Area (PNSA-1/TMSA)
分数部分负电表面积(PNSA-1/TMSA)		 Quantum Chemistry
FRQD66 Weighted Partial Positive Surface Area (PPSA1*TMSA/1000)
加权部分正电表面积（PPSA1*TMSA/1000）		 Quantum Chemistry
FRQD67 Weighted Partial Negative Surface Area (PNSA1*TMSA/1000)
加权部分表面积 (PNSA1*TMSA/1000)		 Quantum Chemistry
FRQD68 Total Charge Weighted Partial Positive Surface Area
加权部分正电总表面积		 Quantum Chemistry
FRQD69 Total Charge Weighted Partial Negative Surface Area
电荷加权部分负电总表面积		 Quantum Chemistry
FRQD70 Difference in Charged Partial Surface Areas (PPSA2-PNSA2)
带电分数表面积差值(PPSA2-PNSA2)		 Quantum Chemistry
FRQD71 Fractional Total Charge Weighted Partial Positive Surface Area (PPSA-2/TMSA)
总分数电荷加权部分正电表面积(PPSA-2/TMSA)		 Quantum Chemistry
FRQD72 Fractional Total Charge Weighted Partial Negative Surface Area (PNSA-2/TMSA)
总分数电荷加权部分负电表面积 (PNSA-2/TMSA)		 Quantum Chemistry
FRQD73 Weighted Total Charge Weighted Partial Positive Surface Area (PPSA2*TMSA/1000)
加权总电荷总权部分正电表面积 (PPSA2*TMSA/1000)		 Quantum Chemistry
FRQD74 Weighted Total Charge Weighted Partial Negative Surface Area (PNSA2*TMSA/1000)
加权总电荷加权负电表面积 (PNSA2*TMSA/1000)		 Quantum Chemistry
FRQD75 Atomic Charge Weighted Partial Positive Surface Area
原子电荷加权正表面积		 Quantum Chemistry
FRQD76 Atomic Charge Weighted Partial Negative Surface Area
原子电荷加权负表面积		 Quantum Chemistry
FRQD77 Difference in Charged Partial Surface Areas (PPSA3-PNSA3)
带电表面积差值 (PPSA3-PNSA3)		 Quantum Chemistry
FRQD78 Fractional Atomic Charge Weighted Partial Positive Surface Area (PPSA-3/TMSA)
分数原子电荷加权部分正电表面积(PPSA-3/TMSA) 		Quantum Chemistry
FRQD79 Fractional Atomic Charge Weighted Partial Negative Surface Area (PNSA-3/TMSA)
分数原子电荷加权部分负电表面积(PNSA-3/TMSA) 		Quantum Chemistry
FRQD80 Weighted Atomic Charge Weighted Partial Positive Surface Area (PPSA3*TMSA/1000)
加权原子电荷加权部分正电表面积 (PPSA3*TMSA/1000)		 Quantum Chemistry
FRQD81 Weighted Atomic Charge Weighted Partial Negative Surface Area (PNSA3*TMSA/1000)
加权原子电荷加权部分负电表面积(PNSA3*TMSA/1000)		 Quantum Chemistry
FRQD82 Relative Positive Charge (Most Positive Charge / Total Positive Charge)
相对正电荷（最大正电荷数/总电荷数） 		Quantum Chemistry
FRQD83 Relative Positive Charged Surface Area (Most Positive Surface Area * RPCG)
相对正电表面积（最大正电荷表面积*RPCG） 		Quantum Chemistry
FRQD84 Relative Negative Charge (Most Negative Charge / Total Negative Charge)
相对负电荷（最大负电荷数/总电荷数） 		Quantum Chemistry
FRQD85 Relative Negative Charged Surface Area (Most Negative Surface Area * RNCG)
相对负电表面积（最大负电表面积* RNCG） 		Quantum Chemistry
FRQD86 H-Donors Surface Area
氢授体表面积		 Quantum Chemistry
FRQD87 Fractional H-Donors Surface Area (HDSA/TMSA)
分数氢授体比表面积(HDSA/TMSA)		 Quantum Chemistry
FRQD88 H-Acceptors Surface Area
氢受体表面积		 Quantum Chemistry
FRQD89 Fractional H-Acceptors Surface Area (HASA/TMSA)
氢受体比表面积 (HASA/TMSA)		 Quantum Chemistry
FRQD90 H-Bonding Surface Area
氢键表面积		 Quantum Chemistry
FRQD91 Fractional H-Bonding Surface Area (HBSA/TMSA)
分数氢键表面积 (HBSA/TMSA)		 Quantum Chemistry
FRQD92 H-Donors Charged Surface Area
氢授体带电表面积		 Quantum Chemistry
FRQD93 Fractional H-Donors Charged Surface Area (HDCA/TMSA)
分数氢授体带电表面积 (HDCA/TMSA)		 Quantum Chemistry
FRQD94 H-Acceptors Charged Surface Area
氢受体带电表面积		 Quantum Chemistry
FRQD95 Fractional H-Acceptors Charged Surface Area (HACA/TMSA)
分数氢受体带电表面积(HACA/TMSA)		 Quantum Chemistry
FRQD96 H-Bonding Charged Surface Area
氢键带电表面积		 Quantum Chemistry
FRQD97 Fractional H-Bonding Charged Surface Area (HBCA/TMSA)
分数氢键带电表面积(HBCA/TMSA)		 Quantum Chemistry
FRQD98 Min(N_H-Acceptor, N_H-Donor)
最小值（N_H-受体，N_H-授体）		 Quantum Chemistry
FRQD99 Count Of H-Acceptor Sites
氢受体位点数		 Quantum Chemistry
FRQD100 Count Of H-Donor Sites
氢授体位点数		 Quantum Chemistry
FRQD101 HA Dependent H-Donors Surface Area-1
HA关联氢授体表面积-1		 Quantum Chemistry
FRQD102 HA Dependent H-Donors Surface Area-1/TMSA
HA关联氢授体比表面积-1/TMSA		 Quantum Chemistry
FRQD103 HA Dependent H-Donors Surface Area-2
HA关联氢授体表面积-2		 Quantum Chemistry
FRQD104 HA Dependent H-Donors Surface Area-2/TMSA
HA关联氢授体比表面积-2/TMSA		 Quantum Chemistry
FRQD105 HA Dependent H-Donors Surface Area-2/Sqrt(TMSA)
HA关联氢授体表面积-2/Sqrt(TMSA)		 Quantum Chemistry
FRQD106 HA Dependent H-Donors Charged Surface Area-1
HA关联带电荷氢授体表面积-1		 Quantum Chemistry
FRQD107 HA Dependent H-Donors Charged Surface Area-1/TMSA
HA关联带电荷氢授体比表面积-1/TMSA		 Quantum Chemistry
FRQD108 HA Dependent H-Donors Charged Surface Area-2
HA关联带电荷氢授体表面积-2		 Quantum Chemistry
FRQD109 HA Dependent H-Donors Charged Surface Area-2/TMSA
HA关联带电荷氢授体表面积-2/TMSA		 Quantum Chemistry
FRQD110 HA Dependent H-Donors Charged Surface Area-2/Sqrt(TMSA)
HA关联带电氢授体表面积-2//Sqrt(TMSA)		 Quantum Chemistry
FRQD111 H-Acceptors Surface Area-1
氢受体表面积-1		 Quantum Chemistry
FRQD112 H-Acceptors Surface Area-1/TMSA
氢受体比表面积-1/TMSA		 Quantum Chemistry
FRQD113 H-Acceptors Surface Area-2
氢受体表面积-2		 Quantum Chemistry
FRQD114 H-Acceptors Surface Area-2/TMSA
氢受体比表面积-2/TMSA		 Quantum Chemistry
FRQD115 H-Acceptors Surface Area-2/Sqrt(TMSA)
氢受体表面积-2/Sqrt(TMSA)		 Quantum Chemistry
FRQD116 H-Acceptors Charged Surface Area-1
氢受体带电荷表面积-1		 Quantum Chemistry
FRQD117 H-Acceptors Charged Surface Area-1/TMSA
氢受体带电荷比表面积-1/TMSA		 Quantum Chemistry
FRQD118 H-Acceptors Charged Surface Area-2
氢受体带电表面积-2		 Quantum Chemistry
FRQD119 H-Acceptors Charged Surface Area-2/TMSA
氢受体带电比表面积-2/TMSA		 Quantum Chemistry
FRQD120 H-Acceptors Charged Surface Area-2/Sqrt(TMSA)
氢受体带电表面积-2//Sqrt(TMSA)		 Quantum Chemistry
FRQD121 Min Atomic Orbital Electronic Population
最小原子轨道电子群		 Quantum Chemistry
FRQD122 Max Atomic Orbital Electronic Population
最大原子轨道电子群		 Quantum Chemistry
FRQD123 Max Bond Order (Sigma-Sigma)
最大键级(Sigma-Sigma)		 Quantum Chemistry
FRQD124 Max Bond Order (Pi-Pi)
最大键级(Pi-Pi)		 Quantum Chemistry
FRQD125 Max Bond Order (Sigma-Pi)
最大键级(Sigma-Pi)		 Quantum Chemistry
FRQD126 Min Valency (S)
最小化合价 (S)		 Quantum Chemistry
FRQD127 Max Valency (S)
最大化合价 (S)		 Quantum Chemistry
FRQD128 Average Valency (S)
平均化合价 (S)		 Quantum Chemistry
FRQD129 Min (>0.1) Bond Order (S)
最小(>0.1)键级 (S)		 Quantum Chemistry
FRQD130 Max Bond Order (S)
最大键级 (S)		 Quantum Chemistry
FRQD131 Average Bond Order (S)
平均键级 (S)		 Quantum Chemistry
FRQD132 Min Valency (N)
最小化合价 (N)		 Quantum Chemistry
FRQD133 Max Valency (N)
最大化合价 (N)		 Quantum Chemistry
FRQD134 Average Valency (N)
平均化合价 (N)		 Quantum Chemistry
FRQD135 Min (>0.1) Bond Order (N)
最小(>0.1)键级 (N)		 Quantum Chemistry
FRQD136 Max Bond Order (N)
最大键级 (N)		 Quantum Chemistry
FRQD137 Average Bond Order (N)
平均键级 (N)		 Quantum Chemistry
FRQD138 Min Valency (C)
最小化合价 (C)		 Quantum Chemistry
FRQD139 Max Valency (C)
最大化合价 (C)		 Quantum Chemistry
FRQD140 Average Valency (C)
平均化合价 (C)		 Quantum Chemistry
FRQD141 Min (>0.1) Bond Order (C)
最小(>0.1)键级 (C)		 Quantum Chemistry
FRQD142 Max Bond Order (C)
最大键级 (C)		 Quantum Chemistry
FRQD143 Average Bond Order (C)
平均键级 (C)		 Quantum Chemistry
FRQD144 Min Valency (O)
最小化合价 (O)		 Quantum Chemistry
FRQD145 Max Valency (O)
最大化合价 (O)		 Quantum Chemistry
FRQD146 Average Valency (O)
平均化合价 (O)		 Quantum Chemistry
FRQD147 Min (>0.1) Bond Order (O)
最小(>0.1)键级 (O)		 Quantum Chemistry
FRQD148 Max Bond Order (O)
最大键级 (O)		 Quantum Chemistry
FRQD149 Average Bond Order (O)
平均键级 (O)		 Quantum Chemistry
FRQD150 Min Valency (H)
最小化合价 (H)		 Quantum Chemistry
FRQD151 Max Valency (H)
最大化合价 (H)		 Quantum Chemistry
FRQD152 Average Valency (H)
平均化合价 (H)		 Quantum Chemistry
FRQD153 Min (>0.1) Bond Order (H)
最小(>0.1)键级 (H)		 Quantum Chemistry
FRQD154 Max Bond Order (H)
最大键级 (H)		 Quantum Chemistry
FRQD155 Average Bond Order (H)
平均键级 (H)		 Quantum Chemistry
FRQD156 Full Molecular Orbitals Energies (HOMO, HOMO-1, HOMO-2…, LUMO, LUMO+1, LUMO+2…, etc.)
全分子轨道能量（HOMO、HOMO-1、HOMO-2......、LUMO、LUMO+1、LUMO+2......等）		 Quantum Chemistry
*来源 Mol-Instincts 数据库.

静电描述符（65个）

Code#
编号		 Data Name
数据名称		 Determined by*
方法
FRQE1 Max Partial Charge (S)
最大部分电荷 (S)		 Quantum Chemistry
FRQE2 Min Partial Charge (S)
最小部分电荷 (S)		 Quantum Chemistry
FRQE3 Max Partial Charge (C)
最大部分电荷 (C)		 Quantum Chemistry
FRQE4 Min Partial Charge (C)
最小部分电荷 (C)		 Quantum Chemistry
FRQE5 Max Partial Charge (N)
最大部分电荷 (N)		 Quantum Chemistry
FRQE6 Min Partial Charge (N)
最小部分电荷 (N)		 Quantum Chemistry
FRQE7 Max Partial Charge (O)
最大部分电荷 (O)		 Quantum Chemistry
FRQE8 Min Partial Charge (O)
最小部分电荷 (O)		 Quantum Chemistry
FRQE9 Max Partial Charge (H)
最大部分电荷 (H)		 Quantum Chemistry
FRQE10 Min Partial Charge (H)
最小部分电荷 (H)		 Quantum Chemistry
FRQE11 Max Partial Charge
最大部分电荷		 Quantum Chemistry
FRQE12 Min Partial Charge
最小部分电荷		 Quantum Chemistry
FRQE13 Polarity Parameter
极性参数		 Quantum Chemistry
FRQE14 Polarity Parameter/Square Distance
极性参数/平方距离		 Quantum Chemistry
FRQE15 Topographic Electronic Index (All Pairs)
拓扑电子指数（全部配对）		 Quantum Chemistry
FRQE16 Topographic Electronic Index (All Bonds)
拓扑电子指数（全部键）		 Quantum Chemistry
FRQE17 Total Molecular Surface Area
总分子表面积		 Quantum Chemistry
FRQE18 Partial Positive Surface Area
部分正电表面积		 Quantum Chemistry
FRQE19 Partial Negative Surface Area
部分负电表面积		 Quantum Chemistry
FRQE20 Difference in Charged Partial Surface Areas (PPSA1-PNSA1)
带电部分表面积差值 (PPSA1-PNSA1)		 Quantum Chemistry
FRQE21 Fractional Partial Positive Surface Area (PPSA-1/TMSA)
分数部分正电表面积 (PPSA-1/TMSA)		 Quantum Chemistry
FRQE22 Fractional Partial Negative Surface Area (PNSA-1/TMSA)
分数部分负电表面积 (PNSA-1/TMSA)		 Quantum Chemistry
FRQE23 Weighted Partial Positive Surface Area (PPSA1*TMSA/1000)
加权部分正电表面积 (PPSA1*TMSA/1000)		 Quantum Chemistry
FRQE24 Weighted Partial Negative Surface Area (PNSA1*TMSA/1000)
加权部分负电表面积 (PNSA1*TMSA/1000)		 Quantum Chemistry
FRQE25 Total Charge Weighted Partial Positive Surface Area
总电荷加权部分正电表面积		 Quantum Chemistry
FRQE26 Total Charge Weighted Partial Negative Surface Area
总电荷加权部分负电表面积		 Quantum Chemistry
FRQE27 Difference In Charged Partial Surface Areas (PPSA2-PNSA2)
带电部分表面积差值 (PPSA2-PNSA2)		 Quantum Chemistry
FRQE28 Fractional Total Charge Weighted Partial Positive Surface Area (PPSA-2/TMSA)
总分数电荷加权部分正电表面积 (PPSA-2/TMSA)		 Quantum Chemistry
FRQE29 Fractional Total Charge Weighted Partial Negative Surface Area (PNSA-2/TMSA)
总分数电荷加权部分负电表面积 (PNSA-2/TMSA)		 Quantum Chemistry
FRQE30 Weighted Total Charge Weighted Partial Positive Surface Area (PPSA2*TMSA/1000)
总电荷加权部分正电表面积 (PPSA2*TMSA/1000)		 Quantum Chemistry
FRQE31 Weighted Total Charge Weighted Partial Negative Surface Area (PNSA2*TMSA/1000)
总电荷加权部分负电表面积 (PNSA2*TMSA/1000)		 Quantum Chemistry
FRQE32 Atomic Charge Weighted Partial Positive Surface Area
原子电荷加权部分正电表面积		 Quantum Chemistry
FRQE33 Atomic Charge Weighted Partial Negative Surface Area
原子电荷加权部分负电表面积		 Quantum Chemistry
FRQE34 Difference in Charged Partial Surface Areas (PPSA3-PNSA3)
带电部分表面积差值(PPSA3-PNSA3)		 Quantum Chemistry
FRQE35 Fractional Atomic Charge Weighted Partial Positive Surface Area (PPSA-3/TMSA)
分数原子电荷加权部分正电表面积 (PPSA-3/TMSA)		 Quantum Chemistry
FRQE36 Fractional Atomic Charge Weighted Partial Negative Surface Area (PNSA-3/TMSA)
分数原子电荷加权部分负电表面积 (PNSA-3/TMSA)		 Quantum Chemistry
FRQE37 Weighted Atomic Charge Weighted Partial Positive Surface Area (PPSA3*TMSA/1000)
原子电荷加权部分正电表面积（PPSA3*TMSA/1000）		 Quantum Chemistry
FRQE38 Weighted Atomic Charge Weighted Partial Negative Surface Area (PNSA3*TMSA/1000)
原子电荷加权部分负电表面积（(PNSA3*TMSA/1000)）		 Quantum Chemistry
FRQE39 Relative Positive Charge (Most Positive Charge / Total Positive Charge)
相对正电荷（最大正电荷数/总电荷数） 		Quantum Chemistry
FRQE40 Relative Positive Charged Surface Area (Most Positive Surface Area * RPCG)
相对正电荷表面积（最大正电荷表面积* RPCG）		 Quantum Chemistry
FRQE41 Relative Negative Charge (Most Negative Charge / Total Negative Charge)
相对负电荷（最大负电荷数/总电荷数） 		Quantum Chemistry
FRQE42 Relative Negative Charged Surface Area (Most Negative Surface Area * RNCG)
相对负电荷表面积（最大负电荷表面积*RNCG） 		Quantum Chemistry
FRQE43 Min(N_H-Acceptor, N_H-Donor)
最小值（N_H-受体，N_H-供体）		 Quantum Chemistry
FRQE44 Count of H-Acceptor Sites
氢受体位点数		 Quantum Chemistry
FRQE45 Count of H-Donor Sites
氢授体位点数		 Quantum Chemistry
FRQE46 HA Dependent H-Donors Surface Area-1
HA关联氢授体表面积-1		 Quantum Chemistry
FRQE47 HA Dependent H-Donors Surface Area-1/TMSA
HA关联氢授体比表面积-1/TMSA		 Quantum Chemistry
FRQE48 HA Dependent H-Donors Surface Area-2
HA关联氢授体表面积-2		 Quantum Chemistry
FRQE49 HA Dependent H-Donors Surface Area-2/TMSA
HA关联氢授体比表面积-2/TMSA		 Quantum Chemistry
FRQE50 HA Dependent H-Donors Surface Area-2/Sqrt(TMSA)
HA关联氢授体表面积-2/Sqrt(TMSA)		 Quantum Chemistry
FRQE51 HA Dependent H-Donors Charged Surface Area-1
HA关联带电氢授体表面积-1		 Quantum Chemistry
FRQE52 HA Dependent H-Donors Charged Surface Area-1/TMSA
HA关联带电氢授体比表面积-1/TMSA		 Quantum Chemistry
FRQE53 HA Dependent H-Donors Charged Surface Area-2
HA关联带电氢授体表面积-2		 Quantum Chemistry
FRQE54 HA Dependent H-Donors Charged Surface Area-2/TMSA
HA关联带电氢授体比表面积-2/TMSA		 Quantum Chemistry
FRQE55 HA Dependent H-Donors Charged Surface Area-2/Sqrt(TMSA)
HA关联带电氢授体表面积-2/Sqrt(TMSA)		 Quantum Chemistry
FRQE56 H-Acceptors Surface Area-1
氢受体表面积-1		 Quantum Chemistry
FRQE57 H-Acceptors Surface Area-1/TMSA
氢受体比表面积-1/TMSA		 Quantum Chemistry
FRQE58 H-Acceptors Surface Area-2
氢受体表面积-2		 Quantum Chemistry
FRQE59 H-Acceptors Surface Area-2/TMSA
氢受体比表面积-2/TMSA		 Quantum Chemistry
FRQE60 H-Acceptors Surface Area-2/Sqrt(TMSA)
氢受体表面积-2/Sqrt(TMSA)		 Quantum Chemistry
FRQE61 H-Acceptors Charged Surface Area-1
氢受体带电表面积-1		 Quantum Chemistry
FRQE62 H-Acceptors Charged Surface Area-1/TMSA
氢受体带电比表面积-1/TMSA		 Quantum Chemistry
FRQE63 H-Acceptors Charged Surface Area-2
氢受体带电表面积-2		 Quantum Chemistry
FRQE64 H-Acceptors Charged Surface Area-2/TMSA
氢受体带电比表面积-2/TMSA		 Quantum Chemistry
FRQE65 H-Acceptors Charged Surface Area-2/Sqrt(TMSA)
氢受体带电表面积-2/Sqrt(TMSA)		 Quantum Chemistry
*来源 Mol-Instincts 数据库.

分子构造描述符（20个）

Code#
编号		 Data Name
数据名称		 Determined by*
方法
FRCMD1 Number of Atoms
原子数量		 Definition
FRCMD2 Relative Number of C Atoms
C原子相对数量		 Definition
FRCMD3 Relative Number of H Atoms
H原子相对数量		 Definition
FRCMD4 Relative Number of O Atoms
O原子相对数量		 Definition
FRCMD5 Relative Number of N Atoms
N原子相对数量		 Definition
FRCMD6 Relative Number of S Atoms
S原子相对数量		 Definition
FRCMD7 Number of Single Bonds
单键数量		 Definition
FRCMD8 Relative Number of Single Bonds
单键相对数量		 Definition
FRCMD9 Relative Number of Double Bonds
双键相对数量		 Definition
FRCMD10 Relative Number of Triple Bonds
三键相对数量		 Definition
FRCMD11 Number of Aromatic Bonds
芳香键数量		 Definition
FRCMD12 Relative Number of Aromatic Bonds
相对芳香键数量		 Definition
FRCMD13 Relative Number of Rings
环相对数量		 Definition
FRCMD14 Relative Number of Benzene Rings
苯环相对数量		 Definition
FRCMD15 Molecular Weight
分子量		 Definition
FRCMD16 Relative Molecular Weight
相对分子量		 Definition
FRCMD17 Gravitation Index (All Bonds)
引力指数（所有键）		 Definition
FRCMD18 Gravitation Index (All Pairs)
引力指数（所有配对）		 Definition
FRCMD19 Cubic Root of Gravitation Index (All Bonds)
引力指数立方根（所有键）		 Definition
FRCMD20 Cubic Root of Gravitation Index (All Pairs)
引力指数立方根（所有配对）		 Definition
*来源 Mol-Instincts 数据库.

拓扑分子描述符（26个）

Code#
编号		 Data Name
数据名称		 Determined by*
方法
FRTMD1 Kier Molecular Flexibility Index
Kier分子柔性指数		 Definition
FRTMD2 Average Information Content (Order 0)
平均信息量（0阶）		 Definition
FRTMD3 Average Information Content (Order 1)
平均信息量（1阶）		 Definition
FRTMD4 Average Information Content (Order 2)
平均信息量（2阶）		 Definition
FRTMD5 Information Content (Order 0)
信息量（0阶）		 Definition
FRTMD6 Information Content (Order 1)
信息量（1阶）		 Definition
FRTMD7 Information Content (Order 2)
信息量（2阶）		 Definition
FRTMD8 Average Structural Information Content (Order 0)
平均结构信息量（0阶）		 Definition
FRTMD9 Average Structural Information Content (Order 1)
平均结构信息量（1阶）		 Definition
FRTMD10 Average Structural Information Content (Order 2)
平均结构信息量（2阶）		 Definition
FRTMD11 Structural Information Content (Order 0)
结构信息量（0阶）		 Definition
FRTMD12 Structural Information Content (Order 1)
结构信息量（1阶）		 Definition
FRTMD13 Structural Information Content (Order 2)
结构信息量（2阶）		 Definition
FRTMD14 Average Complementary Information Content (Order 0)
平均互补信息量（0阶）		 Definition
FRTMD15 Average Complementary Information Content (Order 1)
平均互补信息量（1阶）		 Definition
FRTMD16 Average Complementary Information Content (Order 2)
平均互补信息量（2阶）		 Definition
FRTMD17 Complementary Information Content (Order 0)
互补信息量（0阶）		 Definition
FRTMD18 Complementary Information Content (Order 1)
互补信息量（1阶）		 Definition
FRTMD19 Complementary Information Content (Order 2)
互补信息量（2阶）		 Definition
FRTMD20 Average Bonding Information Content (Order 0)
平均键合信息量（0阶）		 Definition
FRTMD21 Average Bonding Information Content (Order 1)
平均键合信息量（1阶）		 Definition
FRTMD22 Average Bonding Information Content (Order 2)
平均键合信息量（2阶）		 Definition
FRTMD23 Bonding Information Content (Order 0)
键合信息量（0阶）		 Definition
FRTMD24 Bonding Information Content (Order 1)
键合信息量（1阶）		 Definition
FRTMD25 Bonding Information Content (Order 2)
键合信息量（2阶）		 Definition
FRTMD26 Balaban Index
Balaban指数		 Definition
*来源 Mol-Instincts 数据库.

几何分子描述符（12个）

Code#
编号		 Data Name
数据名称		 Determined by*
方法
FRGMD1 Moment of Inertia A
惯性矩A		 Definition
FRGMD2 Moment of Inertia B
惯性矩B		 Definition
FRGMD3 Moment of Inertia C
惯性矩C		 Definition
FRGMD4 XY Shadow
XY投影		 Definition
FRGMD5 XY Shadow / XY Rectangle
XY投影/XY矩形		 Definition
FRGMD6 YZ Shadow
YZ投影		 Definition
FRGMD7 YZ Shadow / YZ Rectangle
YZ投影/YZ矩形		 Definition
FRGMD8 ZX Shadow
ZX投影		 Definition
FRGMD9 ZX Shadow / ZX Rectangle
ZX投影/ZX矩形		 Definition
FRGMD10 Molecular Volume
分子体积		 Definition
FRGMD11 Molecular Volume / XYZ Box
分子体积/XYZ箱体		 Definition
FRGMD12 Molecular Surface Area
分子表面积		 Definition
*来源 Mol-Instincts 数据库.

每个自由基化合物的完整描述符文件（可下载）

每种单一自由基化合物总共有超过270个描述符作为一个Excel文件，可以通过在订阅后从Mol-Instincts网站下载或请求交付服务来获得。

深数据交付服务的代码：FRFDF0

完整描述符样本文件下载位置：点击Mol-In样本 > “查看我们的数据” > 化合物的2D图像右侧的“保存为CSV的描述符”按钮

化学标识符和基本信息（8个）

Code#
编号		 Data Name
数据名称		 Determined by*
方法
FRCIB1 InChI Definition
FRCIB2 InChIKey Definition
FRCIB3 IUPAC Name
IUPAC 名称		 Definition
FRCIB4 SMILES String
SMILES 字符串		 Definition
FRCIB5 Chemical Structure
化学结构		 Definition
FRCIB6 Chemical Formula
化学式		 Definition
FRCIB7 Molecular Weight
分子量		 Definition
FRCIB8 Optimized Structure Data File (SDF/MOL, downloadable)**
优化结构数据文件（SDF/MOL，可下载）**		 Definition
*来源 Mol-Instincts 数据库和/或 ChemRTP
**基于 DFT-B3LYP 函数和 6-31G* 基集的优化结构

关键技术信息 阅读更多

  • 上述的深数据只能从由C、H、N、O、S、F、Cl、Br、I、Si、P、As原子组成的单质或化合物中获得。含有其他原子的化合物不适用。
  • 对于只含有C、H、N、O和S的化合物，所有量子化学计算都是使用6-31G*基组的B3LYP方法进行的，然后使用cc-pVDZ基组的RI-MP2进行能量校正。对于含有C、H、N、O和S以外原子的化合物，采用B3LYP方法和3-21G基组进行计算，无能量修正。有关量子化学计算的更多信息，请参阅技术说明页面。查看技术说明
  • 某些性质是由多种方法计算得到的，因此有多个数据值可供比较。例如，临界压力通过4种不同方法确定，即QSQN、QN以及Joback和Gani两种传统方法。因此每个化合物都有4个不同的临界压力值。
  • 传统方法（如Joback、Gani等）计算的性质数据也包含在Mol-Instincts数据库中。参考文献作为脚注出现在上表的底部。
  • 在Mol-Instincts数据库中，深数据只适用于当前存储的化合物。截至2022年10月，已保存超过400万个化合物，并且每月以约10万个化合物的速度不断增加。更多信息请访问化合物概述页面。查看深数据化合物概述
  • 如果您需要订阅Mol-Instincts即刻获取深数据，请首先在Mol-Instincts网站上搜索确认化合物是否在Mol-Instincts数据库中。如果不在，请在深度服务页面定制化合物。
  • ChemRTP实时生成数据，仅由C、H、N、O、S、F、Cl、Br、I、Si、P、As原子组成的化合物都可以生成。但是使用ChemRTP仅可以获取约25种性质数据。如果您计划订阅ChemRTP，请先查阅ChemRTP样本页面来确认您所需的数据是否在ChemRTP中。
  • 采用上述QSQN和QN技术确定的性质数据已经用超过150万个实验数据点进行了系统地验证，而这些实验数据是用7年多的时间从各种数据源收集的。详情请参阅技术说明页面。
  • 由于大多数收集的实验数据集中在含有最多15个重原子（氢以外的原子）的化合物上，因此通过QSQN和QN技术确定的性质值主要针对含有最多15个重原子的化合物进行了验证。因此，当化合物含有更多重原子时，QSQN和QN的计算值可能不太可靠。