Chembase list of 866358 unique molecular structures

ID: 61901

6-hydroxy-5-methyl-2,3-dihydro-1H-isoindol-1-one

$$$$ Data

M. F.

C9H9NO2

Suppliers	Catalog Number
Matrix Scientific	067184
Key Organics	MF-0011

Database	Data ID
PubChem	66545200

M. W.

163.17326

CAS

Similarity

N/A

ID: 61902

5H,8H-imidazo[1,2-a]pyrimidin-5-one

$$$$ Data

M. F.

C6H5N3O

Suppliers	Catalog Number
Matrix Scientific	067185
Key Organics	LF-0719

Database	Data ID
PubChem	12258611

M. W.

135.1234

CAS

55662-68-5

Similarity

N/A

ID: 61903

3-iodo-N-methoxy-N-methyl-5-nitrobenzamide

$$$$ Data

M. F.

C9H9IN2O4

Suppliers	Catalog Number
Matrix Scientific	067186
Key Organics	LF-0228

Database	Data ID
PubChem	66545186

M. W.

336.08323

CAS

Similarity

N/A

ID: 61904

1-methanesulfonylcyclopropane-1-carboxylic acid

$$$$ Data

M. F.

C5H8O4S

Suppliers	Catalog Number
Matrix Scientific	067187
Key Organics	NF-0711

Database	Data ID
PubChem	62474537

M. W.

164.17962

CAS

Similarity

N/A

ID: 61905

methyl 4-amino-3-(benzyloxy)benzoate

$$$$ Data

M. F.

C15H15NO3

Suppliers	Catalog Number
Matrix Scientific	067188
Key Organics	GD-0053

Database	Data ID
PubChem	25052945

M. W.

257.2845

CAS

Similarity

N/A

ID: 61906

methyl 2-amino-6-chloropyridine-3-carboxylate

$$$$ Data

M. F.

C7H7ClN2O2

Suppliers	Catalog Number
Matrix Scientific	067189
Key Organics	HD-0739

Database	Data ID
PubChem	57415887

M. W.

186.59568

CAS

849805-25-0

Similarity

N/A

ID: 61907

methyl 2-amino-1H-imidazole-4-carboxylate

$$$$ Data

M. F.

C5H7N3O2

Suppliers	Catalog Number
Matrix Scientific	067190
Key Organics	GD-0723

Database	Data ID
PubChem	588062

M. W.

141.12798

CAS

Similarity

N/A

ID: 61908

methyl 6-bromo-3-methoxy-2-methylbenzoate

$$$$ Data

M. F.

C10H11BrO3

Suppliers	Catalog Number
Matrix Scientific	067191
Key Organics	KF-0031

Database	Data ID
PubChem	54335079

M. W.

259.09654

CAS

55289-16-2

Similarity

N/A

ID: 61909

methyl 2-bromo-5-methoxy-4-methylbenzoate

$$$$ Data

M. F.

C10H11BrO3

Suppliers	Catalog Number
Matrix Scientific	067192
Key Organics	KF-0079

Database	Data ID
PubChem	20428669

M. W.

259.09654

CAS

Similarity

N/A

ID: 61910

methyl 5-bromo-2-(methylamino)pyrimidine-4-carboxylate

$$$$ Data

M. F.

C7H8BrN3O2

Suppliers	Catalog Number
Matrix Scientific	067193
Key Organics	MF-0713

Database	Data ID
PubChem	57500639

M. W.

246.06132

CAS

Similarity

N/A

ID: 61911

methyl 2-bromo-1-methyl-1H-imidazole-5-carboxylate

$$$$ Data More

M. F.

C6H7BrN2O2

Suppliers	Catalog Number
Matrix Scientific	067194
Key Organics	LF-0227
Maybridge	MO07325

Database	Data ID
PubChem	26343677

M. W.

219.03598

CAS

120781-02-4

Similarity

N/A

ID: 61912

methyl 5-chloro-6-cyanopyridine-3-carboxylate

$$$$ Data

M. F.

C8H5ClN2O2

Suppliers	Catalog Number
Matrix Scientific	067195
Key Organics	FD-0709

Database	Data ID
PubChem	66545169

M. W.

196.5905

CAS

Similarity

N/A

ID: 61913

methyl 2-cyano-4-fluoro-5-methoxybenzoate

$$$$ Data

M. F.

C10H8FNO3

Suppliers	Catalog Number
Matrix Scientific	067196
Key Organics	MF-0028

Database	Data ID
PubChem	66545202

M. W.

209.1738232

CAS

Similarity

N/A

ID: 61914

methyl 2-cyano-5-methoxy-4-methylbenzoate

$$$$ Data

M. F.

C11H11NO3

Suppliers	Catalog Number
Matrix Scientific	067197
Key Organics	LF-0018

Database	Data ID
PubChem	66545177

M. W.

205.20994

CAS

Similarity

N/A

ID: 61915

methyl 6-cyano-3-methoxy-2-methylbenzoate

$$$$ Data

M. F.

C11H11NO3

Suppliers	Catalog Number
Matrix Scientific	067198
Key Organics	LF-0033

Database	Data ID
PubChem	66545179

M. W.

205.20994

CAS

55289-18-4

Similarity

N/A

ID: 61916

methyl 4-fluoro-3-methoxybenzoate

$$$$ Data

M. F.

C9H9FO3

Suppliers	Catalog Number
Matrix Scientific	067199
Key Organics	LF-0029

Database	Data ID
PubChem	592847

M. W.

184.1643632

CAS

74385-37-8

Similarity

N/A

ID: 61917

methyl 4-fluoro-5-methoxy-2-nitrobenzoate

$$$$ Data

M. F.

C9H8FNO5

Suppliers	Catalog Number
Matrix Scientific	067200
Key Organics	MF-0023

Database	Data ID
PubChem	23366774

M. W.

229.1619232

CAS

159768-50-0

Similarity

N/A

ID: 61918

7-phenyl-1,4-diazepan-5-one

$$$$ Data More

M. F.

C11H14N2O

Suppliers	Catalog Number
Alfa Aesar	H57126
Matrix Scientific	067201
Key Organics	MF-0027

Database	Data ID
PubChem	13048235

M. W.

190.24166

CAS

89044-79-1

Similarity

N/A

ID: 61919

7-phenyl-2,3,4,5-tetrahydro-1H-1,4-diazepin-5-one

$$$$ Data

M. F.

C11H12N2O

Suppliers	Catalog Number
Matrix Scientific	067202
Key Organics	MF-0009

Database	Data ID
PubChem	12834620

M. W.

188.22578

CAS

57552-95-1

Similarity

N/A

ID: 61920

1H-pyrazolo[3,4-b]pyridine

$$$$ Data More

M. F.

C6H5N3

Suppliers	Catalog Number
ChemBridge	4031574
Matrix Scientific	067203
Key Organics	NF-0740

Database	Data ID
PubChem	2755850

M. W.

119.124

CAS

271-73-8

Similarity

N/A

ID: 61921

2-(1H-pyrazol-1-yl)-1H-1,3-benzodiazole

$$$$ Data

M. F.

C10H8N4

Suppliers	Catalog Number
Matrix Scientific	067204
Key Organics	MF-0735

Database	Data ID
PubChem	639420

M. W.

184.19732

CAS

6488-88-6

Similarity

N/A

ID: 61922

2-{1-[(tert-butoxy)carbonyl]pyrrolidin-2-yl}acetic acid

$$$$ Data More

M. F.

C11H19NO4

Suppliers	Catalog Number
Matrix Scientific	067205
Key Organics	MF-0703
Enamine	EN300-54217

Database	Data ID
PubChem	4018357

M. W.

229.27286

CAS

194154-91-1

Similarity

N/A

ID: 61923

tert-butyl N-[2-(4-bromophenyl)-2-oxoethyl]carbamate

$$$$ Data

M. F.

C13H16BrNO3

Suppliers	Catalog Number
Matrix Scientific	067206
Key Organics	MF-0718

Database	Data ID
PubChem	59610197

M. W.

314.17504

CAS

339185-70-5

Similarity

N/A

ID: 61924

tert-butyl 4-(6-chloropyridin-2-yl)piperazine-1-carboxylate

$$$$ Data

M. F.

C14H20ClN3O2

Suppliers	Catalog Number
Matrix Scientific	067207
Key Organics	LF-0738

Database	Data ID
PubChem	20624363

M. W.

297.7805

CAS

Similarity

N/A

ID: 61925

tert-butyl 1-cyano-6-azaspiro[2.5]octane-6-carboxylate

$$$$ Data

M. F.

C13H20N2O2

Suppliers	Catalog Number
Matrix Scientific	067208
Key Organics	KF-0200

Database	Data ID
PubChem	45791325

M. W.

236.3101

CAS

Similarity

N/A

ID: 61926

tert-butyl 5-cyano-3-formyl-6-(trifluoromethyl)-1H-indole-1-carboxylate

$$$$ Data

M. F.

C16H13F3N2O3

Suppliers	Catalog Number
Matrix Scientific	067209
Key Organics	HD-0077

Database	Data ID
PubChem	66545174

M. W.

338.2812296

CAS

Similarity

N/A

ID: 61927

tert-butyl 4-[6-(ethoxycarbonyl)pyridin-2-yl]piperazine-1-carboxylate

$$$$ Data

M. F.

C17H25N3O4

Suppliers	Catalog Number
Matrix Scientific	067210
Key Organics	MF-0714

Database	Data ID
PubChem	66545194

M. W.

335.3981

CAS

Similarity

N/A

ID: 61928

tert-butyl N-(3-iodo-5-nitrophenyl)carbamate

$$$$ Data

M. F.

C11H13IN2O4

Suppliers	Catalog Number
Matrix Scientific	067211
Key Organics	FF-0264

Database	Data ID
PubChem	66545168

M. W.

364.13639

CAS

Similarity

N/A

ID: 61929

6-tert-butyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

$$$$ Data

M. F.

C10H12N2O

Suppliers	Catalog Number
Matrix Scientific	067212
Key Organics	LF-0724

Database	Data ID
PubChem	12944925

M. W.

176.21508

CAS

4138-19-6

Similarity

N/A

ID: 61930

tert-butyl 5-oxo-7-phenyl-1,4-diazepane-1-carboxylate

$$$$ Data

M. F.

C16H22N2O3

Suppliers	Catalog Number
Matrix Scientific	067213
Key Organics	MF-0053

Database	Data ID
PubChem	19347936

M. W.

290.35748

CAS

220898-16-8

Similarity

N/A

ID: 61931

tert-butyl 4-(3,5-dibromopyridin-2-yl)piperazine-1-carboxylate

$$$$ Data

M. F.

C14H19Br2N3O2

Suppliers	Catalog Number
Matrix Scientific	067214
Key Organics	NF-0714

Database	Data ID
PubChem	49871619

M. W.

421.12756

CAS

Similarity

N/A

ID: 61932

5-(trifluoromethyl)-1H-pyrazol-3-amine

$$$$ Data More

M. F.

C4H4F3N3

Suppliers	Catalog Number
Matrix Scientific	067215
Key Organics	MF-0707
Apollo Scientific	PC10710

Database	Data ID
PubChem	19623305

M. W.

151.0898696

CAS

1017781-27-9

Similarity

N/A

ID: 61933

6-(trifluoromethyl)-1H-pyrazolo[4,3-b]pyridin-3-amine

$$$$ Data

M. F.

C7H5F3N4

Suppliers	Catalog Number
Matrix Scientific	067216
Key Organics	NF-0730

Database	Data ID
PubChem	66545217

M. W.

202.1366096

CAS

Similarity

N/A

ID: 61934

[bis(dimethylamino)methylidene](3H-[1,2,3]triazolo[4,5-b]pyridin-3-yl)oxidanium;...

$$$$ Data

M. F.

C10H15F6N6OP

Suppliers	Catalog Number
Matrix Scientific	067222
Bide Pharmatech	BD18463

Database	Data ID
PubChem	9886157

M. W.

380.2298802

CAS

148893-10-1

Similarity

N/A

ID: 61935

4-bromo-2-(trifluoromethyl)pyridine hydrobromide

$$$$ Data

M. F.

C6H4Br2F3N

Suppliers	Catalog Number
Matrix Scientific	067223

Database	Data ID
PubChem	53407895

M. W.

306.9058696

CAS

Similarity

N/A

ID: 61936

2,4-dibromothiophene

$$$$ Data More

M. F.

C4H2Br2S

Suppliers	Catalog Number
Alfa Aesar	L13591
Matrix Scientific	067224
Maybridge	CC28510

Database	Data ID
PubChem	2724560

M. W.

241.93168

CAS

3140-92-9

Similarity

N/A

ID: 61937

2-methylpropane-2-sulfinyl chloride

$$$$ Data

M. F.

C4H9ClOS

Suppliers	Catalog Number
Sigma Aldrich	569437
Matrix Scientific	067225

Database	Data ID
PubChem	4686861

M. W.

140.63166

CAS

31562-43-3

Similarity

N/A

ID: 61938

2-(difluoromethyl)benzoic acid

$$$$ Data

M. F.

C8H6F2O2

Suppliers	Catalog Number
Matrix Scientific	067226

Database	Data ID
PubChem	11499292

M. W.

172.1288464

CAS

799814-32-7

Similarity

N/A

ID: 61939

3-bromo-1H-pyrazole

$$$$ Data More

M. F.

C3H3BrN2

Suppliers	Catalog Number
Sigma Aldrich	723924
Matrix Scientific	067227
Enamine	EN300-86403

Database	Data ID
PubChem	1201443

M. W.

146.97332

CAS

1174132-74-1

Similarity

N/A

ID: 61940

2,2-difluoro-1-phenylcyclopropane-1-carboxylic acid

$$$$ Data

M. F.

C10H8F2O2

Suppliers	Catalog Number
Matrix Scientific	067228

Database	Data ID
PubChem	10035616

M. W.

198.1661264

CAS

156021-07-7

Similarity

N/A

ID: 61941

(5S)-1-methyl-5-(pyridin-3-yl)pyrrolidin-2-one

$$$$ Data More

M. F.

C10H12N2O

Suppliers	Catalog Number
Sigma Aldrich	C5923 284718 27699 (more...)
Matrix Scientific	067229
TRC	C725000

Database	Data ID
Wikipedia	Cotinine
PubChem	854019

M. W.

176.21508

CAS

486-56-6

Similarity

N/A

ID: 61942

(2,2,2-trifluoroethyl)benzene

$$$$ Data

M. F.

C8H7F3

Suppliers	Catalog Number
Matrix Scientific	067230
Apollo Scientific	PC49584

Database	Data ID
PubChem	285373

M. W.

160.1363896

CAS

21249-93-4

Similarity

N/A

ID: 61943

2-amino-6-chloropyridine-3-carboxamide

$$$$ Data

M. F.

C6H6ClN3O

Suppliers	Catalog Number
Matrix Scientific	067231
A&J Pharmtech	AJA-O19381

Database	Data ID
PubChem	22607643

M. W.

171.58434

CAS

64321-24-0

Similarity

N/A

ID: 61944

3-bromopyridine-4-carbaldehyde

$$$$ Data More

M. F.

C6H4BrNO

Suppliers	Catalog Number
Sigma Aldrich	638285
ChemBridge	4003258
Matrix Scientific	067232

Database	Data ID
PubChem	2762997

M. W.

186.00606

CAS

70201-43-3

Similarity

N/A

ID: 61945

7-chloropyrido[2,3-d]pyrimidine-2,4-diol

$$$$ Data

M. F.

C7H4ClN3O2

Suppliers	Catalog Number
Matrix Scientific	067233

Database	Data ID
PubChem	40152233

M. W.

197.57856

CAS

938443-19-7

Similarity

N/A

ID: 61946

1-bromo-3-cyclopropylbenzene

$$$$ Data More

M. F.

C9H9Br

Suppliers	Catalog Number
Matrix Scientific	067234
Apollo Scientific	OR2979
Bide Pharmatech	BD57415

Database	Data ID
PubChem	3282672

M. W.

197.07176

CAS

1798-85-2

Similarity

N/A

ID: 61947

1-(3,5-dimethylphenyl)-3,5-dimethylbenzene

$$$$ Data

M. F.

C16H18

Suppliers	Catalog Number
Alfa Aesar	L09172
Matrix Scientific	067235

Database	Data ID
PubChem	520212

M. W.

210.31412

CAS

25570-02-9

Similarity

N/A

ID: 61948

benzyl 2,2,2-trichloroethanecarboximidate

$$$$ Data More

M. F.

C9H8Cl3NO

Suppliers	Catalog Number
Sigma Aldrich	140333 91075
Alfa Aesar	A12387
Matrix Scientific	067236

Database	Data ID
PubChem	144968

M. W.

252.52492

CAS

81927-55-1

Similarity

N/A

ID: 61949

4-phenylpiperidine-4-carbonitrile hydrochloride

$$$$ Data More

M. F.

C12H15ClN2

Suppliers	Catalog Number
Sigma Aldrich	C94408
Alfa Aesar	H28414
Matrix Scientific	067237

Database	Data ID
PubChem	3084973

M. W.

222.7139

CAS

51304-58-6

Similarity

N/A

ID: 61950

7-methyl-1,2,3,4-tetrahydroisoquinoline hydrochloride

$$$$ Data

M. F.

C10H14ClN

Suppliers	Catalog Number
Matrix Scientific	067238
Enamine	EN300-82388

Database	Data ID
PubChem	45480214

M. W.

183.67786

CAS

207451-81-8

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