Chembase list of 866358 unique molecular structures

$$$$ Data

M. F.

C10H8N2O2

Suppliers	Catalog Number
Maybridge	CC32601
Apollo Scientific	OR9721
Enamine	EN300-80525

Database	Data ID
PubChem	2795544

M. W.

188.18272

CAS

108035-47-8

Similarity

N/A

ID: 92902

2-bromo-1-(5-bromo-1-benzothiophen-3-yl)ethan-1-one

$$$$ Data

M. F.

C10H6Br2OS

Suppliers	Catalog Number
Maybridge	CC33505
Apollo Scientific	OR9723

Database	Data ID
PubChem	2795548

M. W.

334.02704

CAS

850375-12-1

Similarity

N/A

ID: 92903

ethyl 2-(thiophen-2-yl)benzoate

$$$$ Data

M. F.

C13H12O2S

Suppliers	Catalog Number
Maybridge	CC35523
Apollo Scientific	OR9725

Database	Data ID
PubChem	2795561

M. W.

232.29818

CAS

6072-48-6

Similarity

N/A

ID: 92904

5-(3-bromophenyl)-1,3-oxazole

$$$$ Data

M. F.

C9H6BrNO

Suppliers	Catalog Number
Alfa Aesar	H34161
Apollo Scientific	OR9727
A&J Pharmtech	AJA-O2691

Database	Data ID
PubChem	2795565

M. W.

224.05404

CAS

243455-57-4

Similarity

N/A

ID: 92905

imidazo[1,2-a]pyridin-6-ylmethanamine

$$$$ Data

M. F.

C8H9N3

Suppliers	Catalog Number
Maybridge	CC33113
Apollo Scientific	OR9729
Bide Pharmatech	BD225361

Database	Data ID
PubChem	14813792

M. W.

147.17716

CAS

132213-03-7

Similarity

N/A

ID: 92906

[3-(pyridin-3-yl)phenyl]methanol

$$$$ Data

M. F.

C12H11NO

Suppliers	Catalog Number
Maybridge	CC39809
Apollo Scientific	OR9730

Database	Data ID
PubChem	2795577

M. W.

185.22184

CAS

85553-54-4

Similarity

N/A

ID: 92907

2-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid

$$$$ Data

M. F.

C13H13NO2

Suppliers	Catalog Number
ChemBridge	5959185
Maybridge	CC39901
Apollo Scientific	OR9731

Database	Data ID
PubChem	292956

M. W.

215.24782

CAS

92028-57-4

Similarity

N/A

ID: 92908

ethyl 3-(5-bromopyridin-3-yl)-1,2,4-oxadiazole-5-carboxylate

$$$$ Data

M. F.

C10H8BrN3O3

Suppliers	Catalog Number
Maybridge	MO07248
Apollo Scientific	OR9732

Database	Data ID
PubChem	7170018

M. W.

298.09282

CAS

850375-34-7

Similarity

N/A

ID: 92909

1-[(4-bromophenyl)methyl]-5-methyl-1H-1,2,3-triazole-4-carboxylic acid

$$$$ Data

M. F.

C11H10BrN3O2

Suppliers	Catalog Number
Maybridge	MO07389
Apollo Scientific	OR9733

Database	Data ID
PubChem	2794828

M. W.

296.12

CAS

845885-94-1

Similarity

N/A

ID: 92910

tert-butyl N-[(3-formylphenyl)methyl]carbamate

$$$$ Data

M. F.

C13H17NO3

Suppliers	Catalog Number
Maybridge	MO07494
Apollo Scientific	OR9734

Database	Data ID
PubChem	2794834

M. W.

235.27898

CAS

170853-04-0

Similarity

N/A

ID: 92911

ethyl 2-chloro-4-methyl-1,3-thiazole-5-carboxylate

$$$$ Data More

M. F.

C7H8ClNO2S

Suppliers	Catalog Number
Maybridge	MO07617
Apollo Scientific	OR9735
InterBioScreen	BB_SC-5724

Database	Data ID
PubChem	594903

M. W.

205.66192

CAS

7238-62-2

Similarity

N/A

ID: 92912

3-bromo-2-nitrophenol

$$$$ Data

M. F.

C6H4BrNO3

Suppliers	Catalog Number
Apollo Scientific	OR9737

Database	Data ID
PubChem	15700889

M. W.

218.00486

CAS

76361-99-4

Similarity

N/A

ID: 92913

2-amino-6-bromophenol

$$$$ Data More

M. F.

C6H6BrNO

Suppliers	Catalog Number
Apollo Scientific	OR9740
Chemik	CHB83149
Bide Pharmatech	BD19943

Database	Data ID
PubChem	15531506

M. W.

188.02194

CAS

28165-50-6

Similarity

N/A

ID: 92914

4-(4-isothiocyanatophenyl)morpholine

$$$$ Data

M. F.

C11H12N2OS

Suppliers	Catalog Number
Apollo Scientific	OR9741

Database	Data ID
PubChem	224862

M. W.

220.29078

CAS

51317-66-9

Similarity

N/A

ID: 92915

1,3-dichloro-2-nitrobenzene

$$$$ Data More

M. F.

C6H3Cl2NO2

Suppliers	Catalog Number
Apollo Scientific	OR9743
Chemik	CHB85632
Bide Pharmatech	BD53998

Database	Data ID
PubChem	11759

M. W.

191.99952

CAS

601-88-7

Similarity

N/A

ID: 92916

methyl 2-[5-(morpholin-4-yl)-2H-1,2,3,4-tetrazol-2-yl]acetate

$$$$ Data

M. F.

C8H13N5O3

Suppliers	Catalog Number
Maybridge	GK02621
Apollo Scientific	OR9744

Database	Data ID
PubChem	2736906

M. W.

227.22052

CAS

175137-43-6

Similarity

N/A

ID: 92917

2-(benzenesulfonyl)-2-(furan-2-yl)ethan-1-amine

$$$$ Data

M. F.

C12H13NO3S

Suppliers	Catalog Number
Apollo Scientific	OR9745

Database	Data ID
PubChem	16641348

M. W.

251.30152

CAS

Similarity

N/A

ID: 92918

2-(furan-2-yl)-2-(4-methylbenzenesulfonyl)ethan-1-amine

$$$$ Data

M. F.

C13H15NO3S

Suppliers	Catalog Number
Apollo Scientific	OR9746

Database	Data ID
PubChem	16641347

M. W.

265.3281

CAS

Similarity

N/A

ID: 92919

2-(furan-2-yl)-2-(4-methoxybenzenesulfonyl)ethan-1-amine

$$$$ Data

M. F.

C13H15NO4S

Suppliers	Catalog Number
Apollo Scientific	OR9747

Database	Data ID
PubChem	16641338

M. W.

281.3275

CAS

Similarity

N/A

ID: 92920

2-(furan-2-yl)-2-(thiophene-2-sulfonyl)ethan-1-amine

$$$$ Data

M. F.

C10H11NO3S2

Suppliers	Catalog Number
Apollo Scientific	OR9748

Database	Data ID
PubChem	16641344

M. W.

257.32924

CAS

Similarity

N/A

ID: 92921

2-(thiophen-2-yl)-2-(thiophene-2-sulfonyl)ethan-1-amine

$$$$ Data

M. F.

C10H11NO2S3

Suppliers	Catalog Number
Apollo Scientific	OR9749

Database	Data ID
PubChem	16641341

M. W.

273.39484

CAS

Similarity

N/A

ID: 92922

2-(benzenesulfonyl)-2-(thiophen-2-yl)ethan-1-amine

$$$$ Data

M. F.

C12H13NO2S2

Suppliers	Catalog Number
Apollo Scientific	OR9750

Database	Data ID
PubChem	16641349

M. W.

267.36712

CAS

Similarity

N/A

ID: 92923

2-(4-methylbenzenesulfonyl)-2-(thiophen-2-yl)ethan-1-amine

$$$$ Data

M. F.

C13H15NO2S2

Suppliers	Catalog Number
Apollo Scientific	OR9751

Database	Data ID
PubChem	16641340

M. W.

281.3937

CAS

Similarity

N/A

ID: 92924

2-(4-chlorobenzenesulfonyl)-2-(thiophen-2-yl)ethan-1-amine

$$$$ Data

M. F.

C12H12ClNO2S2

Suppliers	Catalog Number
Apollo Scientific	OR9752

Database	Data ID
PubChem	16641339

M. W.

301.81218

CAS

Similarity

N/A

ID: 92925

2-(4-methoxybenzenesulfonyl)-2-(thiophen-2-yl)ethan-1-amine

$$$$ Data

M. F.

C13H15NO3S2

Suppliers	Catalog Number
Apollo Scientific	OR9754

Database	Data ID
PubChem	16641342

M. W.

297.3931

CAS

Similarity

N/A

ID: 92926

2-(4-methylbenzenesulfonyl)-2-(pyridin-3-yl)ethan-1-amine

$$$$ Data

M. F.

C14H16N2O2S

Suppliers	Catalog Number
Apollo Scientific	OR9755

Database	Data ID
PubChem	16641343

M. W.

276.35404

CAS

Similarity

N/A

ID: 92927

3,5-dimethyl-1-phenyl-1H-pyrazole-4-carbonyl chloride

$$$$ Data

M. F.

C12H11ClN2O

Suppliers	Catalog Number
Apollo Scientific	OR9756

Database	Data ID
PubChem	7537690

M. W.

234.68154

CAS

61226-20-8

Similarity

N/A

ID: 92928

2,4-diphenyl-1,3-thiazole-5-carbaldehyde

$$$$ Data

M. F.

C16H11NOS

Suppliers	Catalog Number
Maybridge	CC42304
Apollo Scientific	OR9757

Database	Data ID
PubChem	7537553

M. W.

265.32964

CAS

864068-85-9

Similarity

N/A

ID: 92929

2-(3-chlorophenyl)-4-isocyanato-1,3-thiazole

$$$$ Data

M. F.

C10H5ClN2OS

Suppliers	Catalog Number
Apollo Scientific	OR9758

Database	Data ID
PubChem	7537636

M. W.

236.6775

CAS

868755-59-3

Similarity

N/A

ID: 92930

diphenyl-1,3-thiazole-5-sulfonyl chloride

$$$$ Data

M. F.

C15H10ClNO2S2

Suppliers	Catalog Number
Maybridge	CC42303
Apollo Scientific	OR9759

Database	Data ID
PubChem	18525757

M. W.

335.8284

CAS

868755-57-1

Similarity

N/A

ID: 92931

methyl 4-amino-3-bromobenzoate

$$$$ Data

M. F.

C8H8BrNO2

Suppliers	Catalog Number
Sigma Aldrich	655910
Apollo Scientific	OR9763
Enamine	EN300-94755

Database	Data ID
PubChem	1515280

M. W.

230.05862

CAS

106896-49-5

Similarity

N/A

ID: 92932

5-iodo-2,3-dihydro-1H-indole-2,3-dione

$$$$ Data

M. F.

C8H4INO2

Suppliers	Catalog Number
Sigma Aldrich	140589
Alfa Aesar	A14988
Apollo Scientific	OR9765

Database	Data ID
PubChem	88695

M. W.

273.02733

CAS

20780-76-1

Similarity

N/A

ID: 92933

4,4,5,5-tetramethyl-2-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}-1,3,2-dioxaborolane

$$$$ Data

M. F.

C12H17BO4S

Suppliers	Catalog Number
Maybridge	CC47839
Apollo Scientific	OR9767

Database	Data ID
PubChem	15417854

M. W.

268.13698

CAS

250726-93-3

Similarity

N/A

ID: 92934

2,6-dichloro-4-(trichloromethyl)pyridine

$$$$ Data

M. F.

C6H2Cl5N

Suppliers	Catalog Number
Apollo Scientific	OR9768

Database	Data ID
PubChem	89782

M. W.

265.35178

CAS

Similarity

N/A

ID: 92935

4-hydroxy-3-iodobenzoic acid

$$$$ Data

M. F.

C7H5IO3

Suppliers	Catalog Number
Apollo Scientific	OR9769
Chemik	CHB48101

Database	Data ID
PubChem	449473

M. W.

264.01727

CAS

37470-46-5

Similarity

N/A

ID: 92936

ethyl 7-methyl-2-phenylimidazo[1,2-a]pyridine-3-carboxylate

$$$$ Data

M. F.

C17H16N2O2

Suppliers	Catalog Number
Apollo Scientific	OR9777

Database	Data ID
PubChem	1473603

M. W.

280.32114

CAS

Similarity

N/A

ID: 92937

(diphenyl-1,3-thiazol-5-yl)methanol

$$$$ Data

M. F.

C16H13NOS

Suppliers	Catalog Number
Maybridge	CC42309
Apollo Scientific	OR9780

Database	Data ID
PubChem	7537555

M. W.

267.34552

CAS

864068-86-0

Similarity

N/A

ID: 92938

(5-phenoxyfuran-2-yl)methanol

$$$$ Data

M. F.

C11H10O3

Suppliers	Catalog Number
Apollo Scientific	OR9781

Database	Data ID
PubChem	7537560

M. W.

190.1953

CAS

51551-74-7

Similarity

N/A

ID: 92939

[2-(morpholin-4-yl)pyridin-4-yl]methanol

$$$$ Data

M. F.

C10H14N2O2

Suppliers	Catalog Number
Maybridge	CC43109
Apollo Scientific	OR9782

Database	Data ID
PubChem	7537566

M. W.

194.23036

CAS

556109-99-0

Similarity

N/A

ID: 92940

ethyl 1-methyl-5-phenyl-1H-pyrazole-3-carboxylate

$$$$ Data

M. F.

C13H14N2O2

Suppliers	Catalog Number
Maybridge	CC46523
Apollo Scientific	OR9784

Database	Data ID
PubChem	7537623

M. W.

230.26246

CAS

10199-51-6

Similarity

N/A

ID: 92941

ethyl 1-methyl-3-phenyl-1H-pyrazole-5-carboxylate

$$$$ Data

M. F.

C13H14N2O2

Suppliers	Catalog Number
Apollo Scientific	OR9786

Database	Data ID
PubChem	4166529

M. W.

230.26246

CAS

10250-63-2

Similarity

N/A

ID: 92942

1-methyl-4-[(3-nitrophenyl)methyl]piperazine

$$$$ Data

M. F.

C12H17N3O2

Suppliers	Catalog Number
Apollo Scientific	OR9787

Database	Data ID
PubChem	1377109

M. W.

235.28228

CAS

198281-54-8

Similarity

N/A

ID: 92943

2-methylquinoline-6-carbaldehyde

$$$$ Data More

M. F.

C11H9NO

Suppliers	Catalog Number
Maybridge	CC28404
Apollo Scientific	OR9788
Bide Pharmatech	BD77128

Database	Data ID
PubChem	7537486

M. W.

171.19526

CAS

108166-03-6

Similarity

N/A

ID: 92944

2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl chloride

$$$$ Data

M. F.

C7H5ClO3S

Suppliers	Catalog Number
Apollo Scientific	OR9795

Database	Data ID
PubChem	7537656

M. W.

204.6308

CAS

477587-17-0

Similarity

N/A

ID: 92945

2-(morpholin-4-yl)pyridine-4-carbaldehyde

$$$$ Data

M. F.

C10H12N2O2

Suppliers	Catalog Number
Maybridge	CC43104
Apollo Scientific	OR9796

Database	Data ID
PubChem	7537563

M. W.

192.21448

CAS

864068-87-1

Similarity

N/A

ID: 92946

4-(1H-imidazol-1-ylmethyl)benzonitrile

$$$$ Data More

M. F.

C11H9N3

Suppliers	Catalog Number
Maybridge	CC43316
Apollo Scientific	OR9797
Life Chemicals	F2124-0398

Database	Data ID
PubChem	1236449

M. W.

183.20926

CAS

112809-54-8

Similarity

N/A

ID: 92947

1-(4-phenoxyphenyl)-3-(thiophen-2-yl)prop-2-en-1-one

$$$$ Data

M. F.

C19H14O2S

Suppliers	Catalog Number
Apollo Scientific	OR9798

Database	Data ID
PubChem	5702874

M. W.

306.37826

CAS

Similarity

N/A

ID: 92948

4-(piperidin-1-ylmethyl)benzonitrile

$$$$ Data

M. F.

C13H16N2

Suppliers	Catalog Number
Maybridge	CC45516
Apollo Scientific	OR9800

Database	Data ID
PubChem	7537603

M. W.

200.27954

CAS

727733-92-8

Similarity

N/A

ID: 92949

3-({[bis(propan-2-yl)amino](chloro)phosphanyl}oxy)propanenitrile

$$$$ Data More

M. F.

C9H18ClN2OP

Suppliers	Catalog Number
Sigma Aldrich	302309 63229
Alfa Aesar	L18575
Apollo Scientific	OR9800T

Database	Data ID
PubChem	2734844

M. W.

236.678781

CAS

89992-70-1

Similarity

N/A

ID: 92950

4-[(4-methylpiperazin-1-yl)methyl]benzonitrile

$$$$ Data

M. F.

C13H17N3

Suppliers	Catalog Number
Maybridge	CC45616
Apollo Scientific	OR9801
TRC	M325922

Database	Data ID
PubChem	7537612

M. W.

215.29418

CAS

125743-63-7

Similarity

N/A

Part I: Carbon
- I.1: Carbon-Carbon Bonds
- I.1.1 Alkanes
- Primary carbon
- Secondary carbon
- Tertiary carbon
- Quaternary carbon
- I.1.2 C-C double and Triple Bonds
- Alkene
- Alkyne
- Allene
- I.2: One Carbon-Hetero Bond
- I.2.1 Alkyl Halogenides
- Alkylchloride
- Alkylfluoride
- Alkylbromide
- Alkyliodide
- I.2.2 Alcohols and Ethers
- Alcohol
- Primary alcohol
- Secondary alcohol
- Tertiary alcohol
- Dialkylether
- Dialkylthioether
- Alkylarylether
- Diarylether
- Alkylarylthioether
- Diarylthioether
- Oxonium
- I.2.3 Amines
- Amine
- Primary aliphatic amine
- Secondary aliphatic amine
- Tertiary aliphatic amine
- Quaternary aliphatic ammonium
- Primary aromatic amine
- Secondary aromatic amine
- Tertiary aromatic amine
- Quaternary aromatic ammonium
- Secondary mixed amine
- Tertiary mixed amine
- Quaternary mixed ammonium
- Ammonium
- I.2.4 Others
- Alkylthiol
- Dialkylthioether
- Alkylarylthioether
- Disulfide
- 1,2-Aminoalcohol
- 1,2-Diol
- 1,1-Diol
- Hydroperoxide
- Peroxo
- Organolithium compounds
- Organomagnesium compounds
- Organometallic compounds
- I.3: Two Carbon-Hetero Bonds (Carbonyl and Derivatives)
- I.3.1 Double Bond to Hetero
- Aldehyde
- Ketone
- Thioaldehyde
- Thioketone
- Imine
- Immonium
- Oxime
- Oximether
- I.3.2. Two Single Bonds to Hetero
- Acetal
- Hemiacetal
- Aminal
- Hemiaminal
- Thioacetal
- Thiohemiacetal
- Halogen acetal like
- Acetal like
- Halogenmethylen ester and similar
- NOS methylen ester and similar
- Hetero methylen ester and similar
- Cyanhydrine
- I.3.3 Single Bond to Hetero, C=C Double Bond (Enols and Similar)
- Chloroalkene
- Fluoroalkene
- Bromoalkene
- Iodoalkene
- Enol
- Endiol
- Enolether
- Enolester
- Enamine
- Thioenol
- Thioenolether
- I.4: Three Carbon-Hetero Bonds (Carboxyl and Derivatives)
- Acylchloride
- Acylfluoride
- Acylbromide
- Acyliodide
- Acylhalide
- Carboxylic acid
- Carboxylic ester
- Lactone
- Carboxylic anhydride
- Carboxylic acid derivative
- Carbothioic acid
- Carbothioic S ester
- Carbothioic S lactone
- Carbothioic O ester
- Carbothioic O lactone
- Carbothioic halide
- Carbodithioic acid
- Carbodithioic ester
- Carbodithiolactone
- Amide
- Primary amide
- Secondary amide
- Tertiary amide
- Lactam
- Alkyl imide
- N hetero imide
- Imide acidic
- Thioamide
- Thiolactam
- Oximester
- Amidine
- Hydroxamic acid
- Hydroxamic acid ester
- Imidoacid
- Imidoacid cyclic
- Imidoester
- Imidolactone
- Imidothioacid
- Imidothioacid cyclic
- Imidothioester
- Imidothiolactone
- Amidine
- Imidolactam
- Imidoylhalide
- Imidoylhalide cyclic
- Amidrazone
- Alpha aminoacid
- Alpha hydroxyacid
- Peptide middle
- Peptide C term
- Peptide N term
- Carboxylic orthoester
- Ketene
- Ketenacetal
- Nitrile
- Isonitrile
- Vinylogous carbonyl or carboxyl derivative
- Vinylogous acid
- Vinylogous ester
- Vinylogous amide
- Vinylogous halide
- I.5: Four Carbon-Hetero Bonds (Carbonic Acid and Derivatives)
- Carbonic acid dieester
- Carbonic acid esterhalide
- Carbonic acid monoester
- Carbonic acid derivatives
- Thiocarbonic acid dieester
- Thiocarbonic acid esterhalide
- Thiocarbonic acid monoester
- Urea
- Thiourea
- Isourea
- Isothiourea
- Guanidine
- Carbaminic acid
- Urethan(Carbamate ester)
- Biuret
- Semicarbazide
- Carbazide
- Semicarbazone
- Carbazone
- Thiosemicarbazide
- Thiocarbazide
- Thiosemicarbazone
- Thiocarbazone
- Isocyanate
- Cyanate
- Isothiocyanate
- Thiocyanate
- Carbodiimide
- Orthocarbonic derivatives
- I.6 Aromatics
- Phenol
- 1,2-Diphenol
- Arylchloride
- Arylfluoride
- Arylbromide
- Aryliodide
- Arylthiol
- Iminoarene
- Oxoarene
- Thioarene
- Hetero N basic H
- Hetero N basic no H
- Hetero N nonbasic
- Hetero O
- Hetero S
- Heteroaromatic
Part II: N, S, P, Si, B
- II.1 Nitrogen
- Nitrite
- Thionitrite
- Nitrate
- Nitro
- Nitroso
- Azide
- Acylazide
- Diazo
- Diazonium
- Nitrosamine
- Nitrosamide
- N-Oxide
- Hydrazine
- Hydrazone
- Hydroxylamine
- II.2 Sulfur
- Sulfon
- Sulfoxide
- Sulfonium
- Sulfuric acid
- Sulfuric monoester
- Sulfuric diester
- Sulfuric monoamide
- Sulfuric diamide
- Sulfuric esteramide
- Sulfuric derivative
- Sulfonic acid
- Sulfonamide
- Sulfonic ester
- Sulfonic halide
- Sulfonic derivative
- Sulfinic acid
- Sulfinic amide
- Sulfinic ester
- Sulfinic halide
- Sulfinic derivative
- Sulfenic acid
- Sulfenic amide
- Sulfenic ester
- Sulfenic halide
- Sulfenic derivative
- II.3 Phosphorous
- Phosphine
- Phosphine oxide
- Phosphonium
- Phosphorylen
- Phosphonic acid
- Phosphonic monoester
- Phosphonic diester
- Phosphonic monoamide
- Phosphonic diamide
- Phosphonic esteramide
- Phosphonic acid derivative
- Phosphoric acid
- Phosphoric monoester
- Phosphoric diester
- Phosphoric triester
- Phosphoric monoamide
- Phosphoric diamide
- Phosphoric triamide
- Phosphoric monoestermonoamide
- Phosphoric diestermonoamide
- Phosphoric monoesterdiamide
- Phosphoric acid derivative
- Phosphinic acid
- Phosphinic ester
- Phosphinic amide
- Phosphinic acid derivative
- Phosphonous acid
- Phosphonous monoester
- Phosphonous diester
- Phosphonous monoamide
- Phosphonous diamide
- Phosphonous esteramide
- Phosphonous derivatives
- Phosphinous acid
- Phosphinous ester
- Phosphinous amide
- Phosphinous derivatives
- II.4 Silicon
- Quart silane
- Non-quart silane
- Silylmonohalide
- Het trialkylsilane
- Dihet dialkylsilane
- Trihet alkylsilane
- Silicic acid derivative
- II.5 Boron
- Trialkylborane
- Boric acid derivatives
- Boronic acid derivative
- Borohydride
- Quaternary boron
Part III: Some Special Patterns
- III.1 Chains
- III.2 Rings
- Aromatic
- Heterocyclic
- Epoxide
- NH aziridine
- Spiro
- Annelated rings
- Bridged rings
- III.3 Sugars and Nucleosides/Nucleotides, Steroids
- Sugar pattern 1
- Sugar pattern 2
- Sugar pattern combi
- Sugar pattern 2 reducing
- Sugar pattern 2 alpha
- Sugar pattern 2 beta
- III.4 Everything else...
- Conjugated double bond
- Conjugated tripple bond
- Cis double bond
- Trans double bond
- Mixed anhydrides
- Halogen on hetero
- Halogen multi subst
- Trifluoromethyl
- C ONS bond
- Charged
- Anion
- Kation
- Salt
- 1,3-Tautomerizable
- 1,5-Tautomerizable
- Rotatable bond
- Michael acceptor
- Dicarbodiazene
- CH-acidic
- CH-acidic strong
- Chiral center specified