Chembase list of 866358 unique molecular structures

$$$$ Data More

M. F.

C5H8O4

Suppliers	Catalog Number
Sigma Aldrich	445088
Alfa Aesar	A12627 44692
InterBioScreen	BB_SC-6245

Database	Data ID
PubChem	70615

M. W.

132.11462

CAS

1071-46-1

Similarity

N/A

ID: 123202

5-(propan-2-yl)-4H-1,2,4-triazol-3-amine

$$$$ Data

M. F.

C5H10N4

Suppliers	Catalog Number
InterBioScreen	BB_SC-6264
Enamine	EN300-60956

Database	Data ID
PubChem	2756463

M. W.

126.1597

CAS

Similarity

N/A

ID: 123203

5-chloro-6-(pyrrolidin-1-yl)pyridine-3-carboxylic acid

$$$$ Data

M. F.

C10H11ClN2O2

Suppliers	Catalog Number
InterBioScreen	BB_SC-6271

Database	Data ID
PubChem	28399932

M. W.

226.65954

CAS

Similarity

N/A

ID: 123204

N-[(2,3-dimethoxyphenyl)methyl]-5-methyl-1,3-thiazol-2-amine

$$$$ Data

M. F.

C13H16N2O2S

Suppliers	Catalog Number
InterBioScreen	BB_SC-6274

Database	Data ID
PubChem	38999961

M. W.

264.34334

CAS

Similarity

N/A

ID: 123205

1-{[1,2,4]triazolo[4,3-b]pyridazin-6-yl}piperidine-3-carboxylic acid

$$$$ Data

M. F.

C11H13N5O2

Suppliers	Catalog Number
InterBioScreen	BB_SC-6275

Database	Data ID
PubChem	42648485

M. W.

247.25322

CAS

Similarity

N/A

ID: 123206

7-fluoro-2-(pyridin-2-yl)quinoline-4-carboxylic acid

$$$$ Data

M. F.

C15H9FN2O2

Suppliers	Catalog Number
InterBioScreen	BB_SC-6276

Database	Data ID
PubChem	16781491

M. W.

268.2425632

CAS

Similarity

N/A

ID: 123207

3-amino-3-(3-bromo-4-fluorophenyl)propanoic acid

$$$$ Data

M. F.

C9H9BrFNO2

Suppliers	Catalog Number
InterBioScreen	BB_SC-6278

Database	Data ID
PubChem	24691892

M. W.

262.0756632

CAS

Similarity

N/A

ID: 123208

3-amino-3-[2-(trifluoromethoxy)phenyl]propanoic acid

$$$$ Data

M. F.

C10H10F3NO3

Suppliers	Catalog Number
InterBioScreen	BB_SC-6280
A&J Pharmtech	AJA-O30674

Database	Data ID
PubChem	24704388

M. W.

249.1865096

CAS

773122-83-1

Similarity

N/A

ID: 123209

3-amino-3-(2,4-difluorophenyl)propanoic acid

$$$$ Data

M. F.

C9H9F2NO2

Suppliers	Catalog Number
InterBioScreen	BB_SC-6283
Enamine	EN300-84663
A&J Pharmtech	AJA-O34117

Database	Data ID
PubChem	588424

M. W.

201.1700664

CAS

412925-23-6

Similarity

N/A

ID: 123210

(2R)-2-phenyl-2-(1H-1,2,3,4-tetrazol-1-yl)acetic acid

$$$$ Data

M. F.

C9H8N4O2

Suppliers	Catalog Number
InterBioScreen	BB_SC-6286

Database	Data ID
PubChem	7219841

M. W.

204.18542

CAS

Similarity

N/A

ID: 123211

3-(2-oxopropyl)-1,2-dihydroquinoxalin-2-one

$$$$ Data

M. F.

C11H10N2O2

Suppliers	Catalog Number
InterBioScreen	BB_SC-6291

Database	Data ID
PubChem	264153

M. W.

202.2093

CAS

Similarity

N/A

ID: 123212

2-{6-phenylimidazo[2,1-b][1,3]thiazol-3-yl}acetic acid

$$$$ Data

M. F.

C13H10N2O2S

Suppliers	Catalog Number
InterBioScreen	BB_SC-6296
Enamine	EN300-23999

Database	Data ID
PubChem	672289

M. W.

258.2957

CAS

68347-91-1

Similarity

N/A

ID: 123213

2-[2-(methoxymethyl)-1H-1,3-benzodiazol-1-yl]acetic acid hydrochloride

$$$$ Data

M. F.

C11H13ClN2O3

Suppliers	Catalog Number
InterBioScreen	BB_SC-6300

Database	Data ID
PubChem	24271804

M. W.

256.68552

CAS

Similarity

N/A

ID: 123214

ethyl 2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]acetate

$$$$ Data

M. F.

C11H12N4O2

Suppliers	Catalog Number
InterBioScreen	BB_SC-6302

Database	Data ID
PubChem	1382023

M. W.

232.23858

CAS

Similarity

N/A

ID: 123215

2-amino-7-methoxy-4H-[1,3]thiazino[5,6-c]quinolin-4-one

$$$$ Data

M. F.

C12H9N3O2S

Suppliers	Catalog Number
InterBioScreen	BB_SC-6303

Database	Data ID
PubChem	33730634

M. W.

259.28376

CAS

Similarity

N/A

ID: 123216

ethyl 4-amino-8-methoxyquinoline-3-carboxylate

$$$$ Data

M. F.

C13H14N2O3

Suppliers	Catalog Number
InterBioScreen	BB_SC-6304

Database	Data ID
PubChem	1507329

M. W.

246.26186

CAS

Similarity

N/A

ID: 123217

1-ethyl-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

$$$$ Data

M. F.

C13H13NO4

Suppliers	Catalog Number
InterBioScreen	BB_SC-6305

Database	Data ID
PubChem	304612

M. W.

247.24662

CAS

Similarity

N/A

ID: 123218

ethyl 4-(dimethylamino)-8-methoxyquinoline-3-carboxylate

$$$$ Data

M. F.

C15H18N2O3

Suppliers	Catalog Number
InterBioScreen	BB_SC-6306

Database	Data ID
PubChem	33730644

M. W.

274.31502

CAS

Similarity

N/A

ID: 123219

methyl 4-amino-2-methylquinoline-6-carboxylate

$$$$ Data

M. F.

C12H12N2O2

Suppliers	Catalog Number
InterBioScreen	BB_SC-6307

Database	Data ID
PubChem	33730475

M. W.

216.23588

CAS

Similarity

N/A

ID: 123220

propan-2-yl 4-amino-2-methylquinoline-6-carboxylate

$$$$ Data

M. F.

C14H16N2O2

Suppliers	Catalog Number
InterBioScreen	BB_SC-6308

Database	Data ID
PubChem	33730490

M. W.

244.28904

CAS

Similarity

N/A

ID: 123221

propan-2-yl 4-chloro-2-methylquinoline-6-carboxylate

$$$$ Data

M. F.

C14H14ClNO2

Suppliers	Catalog Number
InterBioScreen	BB_SC-6309

Database	Data ID
PubChem	33730495

M. W.

263.71946

CAS

Similarity

N/A

ID: 123222

methyl 2-[(4-chlorophenyl)amino]acetate

$$$$ Data

M. F.

C9H10ClNO2

Suppliers	Catalog Number
InterBioScreen	BB_SC-6310

Database	Data ID
PubChem	11298576

M. W.

199.6342

CAS

Similarity

N/A

ID: 123223

1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethan-1-amine

$$$$ Data

M. F.

C10H11N3O

Suppliers	Catalog Number
ChemBridge	4012078
InterBioScreen	BB_SC-6311

Database	Data ID
PubChem	17604823

M. W.

189.21384

CAS

915919-76-5

Similarity

N/A

ID: 123224

3-[(4-aminophenyl)amino]-4-hydroxy-1λ⁶-thiolane-1,1-dione hydrochlor...

$$$$ Data

M. F.

C10H15ClN2O3S

Suppliers	Catalog Number
InterBioScreen	BB_SC-6312

Database	Data ID
PubChem	45598450

M. W.

278.7557

CAS

Similarity

N/A

ID: 123225

3-(2,5-dichlorophenyl)-1H-pyrazole-5-carboxylic acid

$$$$ Data

M. F.

C10H6Cl2N2O2

Suppliers	Catalog Number
InterBioScreen	BB_SC-6315
Bide Pharmatech	BD208437
A&J Pharmtech	AJA-O6707

Database	Data ID
PubChem	3920501

M. W.

257.07284

CAS

1038549-20-0

Similarity

N/A

ID: 123226

6-chloro-4,11,13-trimethyl-3,7,8,10-tetraazatricyclo[7.4.0.0²,^7<...

$$$$ Data

M. F.

C12H11ClN4

Suppliers	Catalog Number
InterBioScreen	BB_SC-6318

Database	Data ID
PubChem	8741336

M. W.

246.69554

CAS

Similarity

N/A

ID: 123227

3-{5,7-dimethyl-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidin-6-yl}propanoic acid

$$$$ Data

M. F.

C11H13N3O3

Suppliers	Catalog Number
InterBioScreen	BB_SC-6319

Database	Data ID
PubChem	38999989

M. W.

235.23922

CAS

Similarity

N/A

ID: 123228

4-tert-butyl-3-oxo-1H,2H,3H-pyrazolo[3,4-b]pyridine-6-carboxylic acid

$$$$ Data

M. F.

C11H13N3O3

Suppliers	Catalog Number
InterBioScreen	BB_SC-6320

Database	Data ID
PubChem	38999993

M. W.

235.23922

CAS

Similarity

N/A

ID: 123229

4-methyl-3-oxo-1H,2H,3H-pyrazolo[3,4-b]pyridine-6-carboxylic acid

$$$$ Data

M. F.

C8H7N3O3

Suppliers	Catalog Number
ChemBridge	4035782
InterBioScreen	BB_SC-6321
Enamine	EN300-72545

Database	Data ID
PubChem	11499364

M. W.

193.15948

CAS

862273-50-5

Similarity

N/A

ID: 123230

4-{3H-imidazo[4,5-b]pyridin-2-yl}aniline

$$$$ Data

M. F.

C12H10N4

Suppliers	Catalog Number
InterBioScreen	BB_SC-6323

Database	Data ID
PubChem	13377846

M. W.

210.2346

CAS

Similarity

N/A

ID: 123231

6-[(pyrimidin-2-yl)amino]hexanoic acid

$$$$ Data

M. F.

C10H15N3O2

Suppliers	Catalog Number
InterBioScreen	BB_SC-6325

Database	Data ID
PubChem	24708736

M. W.

209.245

CAS

Similarity

N/A

ID: 123232

2-(pyrimidin-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

$$$$ Data

M. F.

C14H13N3O2

Suppliers	Catalog Number
InterBioScreen	BB_SC-6327 STOCK1N-73461

Database	Data ID
PubChem	16788690

M. W.

255.27192

CAS

Similarity

N/A

ID: 123233

1,5-diamino-4-(1H-1,3-benzodiazol-2-yl)-2,3-dihydro-1H-pyrrol-3-one

$$$$ Data

M. F.

C11H11N5O

Suppliers	Catalog Number
InterBioScreen	BB_SC-6329
Enamine	EN300-02549

Database	Data ID
PubChem	4988956

M. W.

229.23794

CAS

Similarity

N/A

ID: 123234

2-{[(2-aminoethyl)sulfanyl]methyl}-6-(propan-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-...

$$$$ Data

M. F.

C12H17N3OS2

Suppliers	Catalog Number
InterBioScreen	BB_SC-6331

Database	Data ID
PubChem	39000003

M. W.

283.41288

CAS

Similarity

N/A

ID: 123235

2-({[4-oxo-6-(propan-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-2-yl]methyl}sulfanyl)ace...

$$$$ Data

M. F.

C12H14N2O3S2

Suppliers	Catalog Number
InterBioScreen	BB_SC-6332

Database	Data ID
PubChem	39000007

M. W.

298.38116

CAS

Similarity

N/A

ID: 123236

3-amino-3-[3-(difluoromethoxy)phenyl]propanoic acid

$$$$ Data

M. F.

C10H11F2NO3

Suppliers	Catalog Number
InterBioScreen	BB_SC-6336

Database	Data ID
PubChem	42648487

M. W.

231.1960464

CAS

Similarity

N/A

ID: 123237

3-amino-3-(2,3,4-trifluorophenyl)propanoic acid

$$$$ Data

M. F.

C9H8F3NO2

Suppliers	Catalog Number
InterBioScreen	BB_SC-6337

Database	Data ID
PubChem	42648488

M. W.

219.1605296

CAS

Similarity

N/A

ID: 123238

3-amino-3-(5-chloro-2-fluorophenyl)propanoic acid

$$$$ Data

M. F.

C9H9ClFNO2

Suppliers	Catalog Number
InterBioScreen	BB_SC-6338

Database	Data ID
PubChem	42648489

M. W.

217.6246632

CAS

Similarity

N/A

ID: 123239

3-amino-3-(3,5-dimethoxyphenyl)propanoic acid

$$$$ Data

M. F.

C11H15NO4

Suppliers	Catalog Number
InterBioScreen	BB_SC-6339 STOCK1N-73421

Database	Data ID
PubChem	5107763

M. W.

225.2411

CAS

Similarity

N/A

ID: 123240

3-amino-3-(2,3-difluorophenyl)propanoic acid

$$$$ Data

M. F.

C9H9F2NO2

Suppliers	Catalog Number
InterBioScreen	BB_SC-6340
A&J Pharmtech	AJA-O34359

Database	Data ID
PubChem	42648490

M. W.

201.1700664

CAS

682804-04-2

Similarity

N/A

ID: 123241

1-(6-chloropyridazin-3-yl)-3-methyl-1H-pyrazol-5-ol

$$$$ Data

M. F.

C8H7ClN4O

Suppliers	Catalog Number
InterBioScreen	BB_SC-6351

Database	Data ID
PubChem	12562829

M. W.

210.62038

CAS

Similarity

N/A

ID: 123242

5-amino-1-(pyridin-2-yl)-1H-pyrazole-4-carbonitrile

$$$$ Data

M. F.

C9H7N5

Suppliers	Catalog Number
InterBioScreen	BB_SC-6352

Database	Data ID
PubChem	12709883

M. W.

185.18538

CAS

Similarity

N/A

ID: 123243

ethyl 5-amino-1-(pyridin-2-yl)-1H-pyrazole-4-carboxylate

$$$$ Data

M. F.

C11H12N4O2

Suppliers	Catalog Number
InterBioScreen	BB_SC-6353
Enamine	EN300-08906

Database	Data ID
PubChem	742041

M. W.

232.23858

CAS

69722-29-8

Similarity

N/A

ID: 123244

bis([(5-methoxy-1H-indol-3-yl)methyl](pyridin-3-ylmethyl)amine); oxalic acid

$$$$ Data

M. F.

C34H36N6O6

Suppliers	Catalog Number
InterBioScreen	BB_SC-6354 STOCK1N-73281

Database	Data ID
PubChem	51051881

M. W.

624.68624

CAS

Similarity

N/A

ID: 123245

1-(pyrimidin-2-yl)piperidin-4-amine dihydrochloride

$$$$ Data

M. F.

C9H16Cl2N4

Suppliers	Catalog Number
InterBioScreen	BB_SC-6355

Database	Data ID
PubChem	45156299

M. W.

251.15614

CAS

Similarity

N/A

ID: 123246

5-(pyrazin-2-yl)-1,3,4-oxadiazole-2-thiol

$$$$ Data

M. F.

C6H4N4OS

Suppliers	Catalog Number
InterBioScreen	BB_SC-6359

Database	Data ID
PubChem	3000558

M. W.

180.18716

CAS

Similarity

N/A

ID: 123247

5-(1H-1,3-benzodiazol-1-ylmethyl)-1,3,4-oxadiazole-2-thiol

$$$$ Data

M. F.

C10H8N4OS

Suppliers	Catalog Number
InterBioScreen	BB_SC-6360

Database	Data ID
PubChem	856417

M. W.

232.26172

CAS

Similarity

N/A

ID: 123248

2-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline

$$$$ Data

M. F.

C14H11N3O

Suppliers	Catalog Number
ChemBridge	9018559
InterBioScreen	BB_SC-6361

Database	Data ID
PubChem	577836

M. W.

237.25664

CAS

40077-67-6

Similarity

N/A

ID: 123249

3-{[1,3]oxazolo[4,5-c]pyridin-2-yl}aniline

$$$$ Data

M. F.

C12H9N3O

Suppliers	Catalog Number
InterBioScreen	BB_SC-6373

Database	Data ID
PubChem	21770651

M. W.

211.21936

CAS

Similarity

N/A

ID: 123250

5-amino-2-{[1,3]oxazolo[4,5-c]pyridin-2-yl}phenol

$$$$ Data

M. F.

C12H9N3O2

Suppliers	Catalog Number
InterBioScreen	BB_SC-6374

Database	Data ID
PubChem	25252611

M. W.

227.21876

CAS

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