Deep Data Chemical Compound Outline

Instant Data Availability

  • Basically, the Deep Data listed in the Deep Data page are obtainable from any chemical compound consisting of consisting of C, H, N, O, S, F, Cl, Br, I, Si, P, and/or As atoms. Compounds containing other atoms are not applicable.
  • The chemical compounds which have already been processed by the QSQN technology are classified and outlined below, so the Deep Data of the compounds presented below are instantly available. View How to Obtain Deep Data
  • As of February 2022, more than 3.6 million compounds have been processed & stored in the Mol-instincts database and over 100,000 compounds per month are continuously added.
  • The type, category, and/or functional group shown below may be useful for you to select a group of chemical compounds when you order the Deep Data. If you need to know whether a specific compound is available or not, please search your compound at Mol-Instincts database.
  • It is still possible to obtain the Deep Data even if the chemical compounds you are looking for are not available in the Mol-Instincts Database yet. In this case, please request custom compounds described in the Deep Services page.

Classified by Compound Type

Compounds Type Carbon Range Compound Category or Functional Group Number of Compounds
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

Classified by Industrial Applications

Industrial Process or Application Carbon Range Compound Type or Functional Group Number of Compounds

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

Classified by Fuels or Industrial Compounds

Industrial Process or Application Carbon Range Compound Type or Functional Group Number of Compounds
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