深数据

深数据化合物概述

即时数据可用性

  • 基本上，深数据页面中列出的深数据适用于包含C、H、N、O、S、F、Cl、Br、I、Si、P、As原子组成的任何化合物，不适用于含有其它原子的化合物。
  • 通过QSQN技术计算的化合物在下面进行了分类和概述，因此下面提供的化合物的深数据是即时可用的。查看如何获取深数据
  • 截至2022年10月，Mol-instincts数据库中已计算和存储了400多万种化合物，每月持续新增的化合物超过10万种。
  • 下面罗列的类型、类别和/或官能团可能有助于您在订购深数据时选择一组化合物。如果您想知道指定的化合物是否存在，请在Mol-Instincts数据库中搜索。
  • 如果您要找的化合物在Mol-Instincts数据库中不存在，要想获得其深数据，请在深度服务页面中自定义该化合物。

按化合物类型分类

Compounds Type
化合物类型		 Carbon Range
碳数范围		 Compound Category or Functional Group
化合物类别或官能团		 Number of
Compounds
化合物数量
Free Radicals 0 – 23 384,565
Hydrocarbon Radicals 1 – 23 Hydrocarbon radicals 284,033
Non-Hydrocarbon Radicals 0 – 10 Hetero Radicals 1 - 10 Hetero (including atoms other than C and H) radicals 100,532
Hydrocarbons 0 – 51 964,365
Alkane 1 – 50 Alkane (Paraffin) 212,661
Alkene 2 – 44 Alkene (Olefin) 248,470
Alkyne 2 – 30 Alkyne 77,689
Cyclo-Hydrocarbons 3 – 51 Cycloalkane(Cycloparaffins, Naphthenes), Cycloalkene(Cycloolefins), Cycloalkyene 172,972
Aromatics 4 – 51 Aromatics 252,573
Non-Hydrocarbons 0 – 57 1,806,620
Including C, H, and/or O Atoms 0 – 57 O-heterocyclic, carbonyl compound, aldehyde, ketone, ketene, carbonyl hydrate, hemiacetal, acetal, enol, enolether, hydroxy compound, alcohol, prim. alcohol, sec. alcohol, tert. alcohol, 1,2-diol, phenol, 1,2-diphenol, enediol, ether, dialkylether, alkylarylether, diarylether, peroxide, hydroperoxide, carboxylic acid, carboxylic acid ester, lactone, carboxylic acid anhydride, carbonic acid monoester, carbonic acid diester, alpha-hydroxyacid, carboxylic acid deriv., carbonic acid deriv. 267,551
Including C, H, and/or N Atoms 0 – 45 N-heterocyclic, imine, hydrazone, aminal, enamine, hydrazine derivative, amine, prim. amine, prim. aliphat. amine, prim. aromat. amine, sec. amine, sec. aliphat. amine, sec. mixed amine (aryl alkyl), sec. aromat. amine, tert. amine, tert. aliphat. amine, tert. mixed amine, tert. aromat. amine, carboxylic acid amidine, carboxylic acid amidrazone, nitrile, guanidine, azide, azo compound, cyanate, carbodiimide 140,291
Including C, H, and/or S Atoms 0 – 48 S-heterocyclic, thiocarbonyl compound, thioacetal, thioether, disulfide, thiocarboxylic acid deriv., thiol, alkylthiol, arylthiol, thiocarbonic acid deriv., sulfenic acid deriv., thiocarboxylic acid, thiocarboxylic acid ester, thiolactone 64,504
Including C, H, O, and/or N Atoms 0 – 49 semicarbazone, oxime, oxime ether, oxime, oxime ether, hemiaminal, 1,2-aminoalcohol, hydroxylamine, carboxylic acid amide, carboxylic acid prim. amide, carboxylic acid sec. amide, carboxylic acid tert. amide, lactam, carboxylic acid hydrazide, carboxylic acid azide, hydroxamic acid, acyl cyanide, imido ester, oxohetarene, carboxylic acid amide acetal, carboxylic acid imide, carboxylic acid unsubst. imide, carboxylic acid subst. imide, urea, isourea, semicarbazide, isocyanate, nitroso compound, nitro compound, nitrite, nitrate, alpha-aminoacid 569,900
Including C, H, O and/or S Atoms 0 – 39 thiocarbonic acid monoester, thiocarbonic acid diester, sulfuric acid monoester, sulfuric acid diester, sulfonic acid, sulfonic acid ester, sulfone, sulfoxide, sulfinic acid, sulfinic acid ester, sulfinic acid ester, sulfinic acid ester, sulfuric acid deriv., sulfonic acid deriv., sulfinic acid deriv. 93,977
Including C, H, N and/or S Atoms 0 – 36 thiosemicarbazone, thiohemiaminal, thiolactam, imidothioester, thioxohetarene, thiourea, isothiourea, thiosemicarbazide, thiocyanate, isothiocyanate, thiocarbamic acid deriv. 128,383
Including C, H, N, O and/or S Atoms 0 – 39 thiocarbamic acid, thiocarbamic acid ester, sulfuric acid amide ester, sulfuric acid amide, sulfuric acid diamide, sulfonamide, sulfinic acid amide 363,962
Including C, H, N, O, S, F, Cl, Br, I, Si, P, and/or As 0 - 29 fluoride, chloride, bromide, iodide, silanol, silane, phospholane, phosphinite, arsane 178,052

按工业应用分类

Industrial Process or Application
工业过程和应用		 Carbon Range
碳数范围		 Compound Type or Functional Group
化合物类别或官能团		 Number of
Compounds
化合物数量

Thermal Cracking

1 – 15

Alkane, Alkene, Alkyne, Aromatics, Hydrocarbon radicals

492,015

Catalytic Cracking

1 – 40

Alkane, Alkene, Aromatics, Cycloalkane

801,994

Hydro Cracking

1 – 19

Alkane, Cycloalkane, Aromatics, Hydrocarbon radicals

769,932

Desulfurization

1 – 20

Alkane, Alkene, Alkyne, Cycloalkane, Aromatics, alcohol, ether, ketone, aldehyde, carboxylic acid, carboxylic acid ester, N-heterocyclic, S-heterocyclic, Hetero radicals

1,051,489

Isomerization

4 – 15

Alkane, Alkene, Aromatics

232,886

Catalytic Reforming

6 – 15

Alkane, Alkene, Alkyne, Cycloalkane, Aromatics

410,635

Combustion

1 – 24

Alkane, Alkene, Alkyne, Cycloalkane, Aromatics, Hydrocarbon radicals, Hetero radicals, alcohol, ether, ketone, aldehyde, carboxylic acid, carboxylic acid ester, N-heterocyclic, S-heterocyclic

1,404,373

Gas-To-Liquid

(GTL, CH4 Reforming + Fischer-Tropsch)

0 – 51

Parafin, Cyclo-parafin, Olefin, Cyclo-olefin, Diene, Aormatics, Alcohol, Phenol, Aldehyde, Carboxylic acid, Ester, Ketone, Acetal, Ether, Furan

866,966

Coal-To-Liquid

(CTL, Coal Gasification + Fischer-Tropsch)

0 – 51

Parafin, Cyclo-parafin, Olefin, Cyclo-olefin, Diene, Aromatics, Alcohol, Phenol, Aldehyde, Carboxylic acid, Ester, Ketone, Acetal, Ether, Furan, Pyran, Pridine, Indole, Quinoline, Aniline, Nitrile, Phenazine, Carbazole, Thiophene, Hydrocarbon Radicals, Hetero Radicals

1,258,301

Methanol-To-Olefin (MTO) /

Methanol-To-Gasoline (MTG)

0 – 51

Parafin, Olefin, Aromatics, Methanol, Dimethyl Ether, Water

692,899

Drug-like Compounds

0 - 31

aldehyde, ketone, oxime, oxime ether, ketene acetal derivative, carbonyl hydrate, hemiacetal, acetal, enol, enolether, alcohol, prim. alcohol, sec. alcohol, tert. alcohol, phenol, enediol, ether, dialkylether, alkylarylether, diarylether, peroxide, hydroperoxide, carboxylic acid, carboxylic acid ester, lactone, orthocarboxylic acid deriv., carboxylic acid orthoester, carboxylic acid anhydride, carbonic acid deriv., carbonic acid monoester, carbonic acid diester, alpha-hydroxyacid, imine, hydrazone, semicarbazone, thiosemicarbazone, aminal, enamine, hydrazine derivative, amine, prim. amine, prim. aliphat. amine, prim. aromat. amine, sec. amine, sec. aliphat. amine, sec. mixed amine (aryl alkyl), sec. aromat. amine, tert. amine, tert. aliphat. amine, tert. mixed amine, tert. aromat. amine, nitrile, acyl cyanide, iminohetarene, guanidine, thiosemicarbazide, azide, azo compound, carbodiimide, thioaldehyde, thioketone, thioacetal, thioether, disulfide, alkylthiol, arylthiol, sulfurous acid deriv, hemiaminal, hydroxylamine, carboxylic acid prim. amide, carboxylic acid sec. amide, carboxylic acid tert. amide, lactam, carboxylic acid hydrazide, hydroxamic acid, carboxylic acid amidine, carboxylic acid amidrazone, imido ester, oxohetarene, carboxylic acid amide acetal, carboxylic acid unsubst. imide, carboxylic acid subst. imide, carbamic acid deriv, carbamic acid, carbamic acid ester (urethane), urea, isourea, semicarbazide, cyanate, isocyanate, nitroso compound, nitro compound, nitrite, nitrate, alpha-aminoacid, thiohemiaminal, imidothioester, thioxohetarene, thiocyanate, isothiocyanate, thiocarboxylic acid, thiocarboxylic acid ester, thiolactone, thiocarboxylic acid amide, thiolactam, thiocarbonic acid deriv., thiocarbonic acid monoester, thiocarbonic acid diester, thiourea, isothiourea, sulfuric acid deriv., sulfuric acid monoester, sulfuric acid diester, sulfonic acid deriv., sulfonic acid, sulfonic acid ester, sulfone, sulfoxide, sulfinic acid deriv., sulfinic acid, sulfinic acid ester, sulfenic acid deriv., sulfenic acid, sulfenic acid ester, thiocarbamic acid deriv., thiocarbamic acid, thiocarbamic acid ester, sulfuric acid amide ester, sulfuric acid amide, sulfuric acid diamide, sulfonamide, sulfinic acid amide, sulfenic acid amide

1,381,602

按燃料或工业化合物分类

Industrial Process or Application
工业过程和应用		 Carbon Range
碳数范围		 Compound Type or Functional Group
化合物类别或官能团		 Number of
Compounds
化合物数量
Gasoline 5 – 12 Alkane, Cycloalkane 107,328
Jet-fuel 10 – 18 Alkane, Aromatics 172,066
Diesel 12 – 25 Alkane, Alkene, Cycloalkane, Aromatics 735,745
Biodiesel 12 – 19 Alkane, Alkene, Cycloalkane, Aromatics 672,784
Soot 13 – 24 Aromatics 248,624
Naphtha 1 – 15 Alkane, Alkene, Alkyne, Aromatics 274,262