Chembase list of 866358 unique molecular structures

1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine

$$$$ Data

M. F.

C10H17N3O2S

Suppliers	Catalog Number
Life Chemicals	F0918-6658
Enamine	EN300-35125

Database	Data ID
PubChem	4564826

M. W.

243.32588

CAS

91141-46-7

Similarity

N/A

ID: 113402

5,7-dimethyl-6-(prop-2-en-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

$$$$ Data

M. F.

C12H13N3O2

Suppliers	Catalog Number
Life Chemicals	F0918-7090

Database	Data ID
PubChem	3235916

M. W.

231.25052

CAS

Similarity

N/A

ID: 113403

4-(4-fluorophenyl)pyrrolidin-2-one

$$$$ Data

M. F.

C10H10FNO

Suppliers	Catalog Number
Life Chemicals	F0919-1473

Database	Data ID
PubChem	5253736

M. W.

179.1909032

CAS

264122-82-9

Similarity

N/A

ID: 113404

7-bromo-1,5-dimethyl-2,3-dihydro-1H-indole-2,3-dione

$$$$ Data

M. F.

C10H8BrNO2

Suppliers	Catalog Number
ChemBridge	5226017
Life Chemicals	F0919-3040
InterBioScreen	BB_SC-8230

Database	Data ID
PubChem	2063514

M. W.

254.08002

CAS

124807-89-2

Similarity

N/A

ID: 113405

6-amino-9-benzyl-9H-purine-8-thiol

$$$$ Data

M. F.

C12H11N5S

Suppliers	Catalog Number
Life Chemicals	F0919-3701

Database	Data ID
PubChem	752212

M. W.

257.31424

CAS

Similarity

N/A

ID: 113406

3-(4-fluorobenzenesulfonamido)-4-methylpentanoic acid

$$$$ Data

M. F.

C12H16FNO4S

Suppliers	Catalog Number
Life Chemicals	F0919-6924

Database	Data ID
PubChem	4344996

M. W.

289.3231432

CAS

Similarity

N/A

ID: 113407

7-chloro-4-hydroxy-8-methylquinoline-3-carboxylic acid

$$$$ Data

M. F.

C11H8ClNO3

Suppliers	Catalog Number
Life Chemicals	F0920-4536
A&J Pharmtech	AJA-O33929

Database	Data ID
PubChem	291977

M. W.

237.63912

CAS

405923-50-4

Similarity

N/A

ID: 113408

2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid

$$$$ Data

M. F.

C13H17NO5S

Suppliers	Catalog Number
Life Chemicals	F0920-6916

Database	Data ID
PubChem	327600

M. W.

299.34278

CAS

72678-94-5

Similarity

N/A

ID: 113409

1-cyclohexyl-1H-1,3-benzodiazole-5-carboxylic acid

$$$$ Data

M. F.

C14H16N2O2

Suppliers	Catalog Number
Life Chemicals	F0920-6925

Database	Data ID
PubChem	513903

M. W.

244.28904

CAS

Similarity

N/A

ID: 113410

1-cycloheptyl-1H-1,3-benzodiazole-5-carboxylic acid

$$$$ Data

M. F.

C15H18N2O2

Suppliers	Catalog Number
Life Chemicals	F0920-6926

Database	Data ID
PubChem	3236987

M. W.

258.31562

CAS

Similarity

N/A

ID: 113411

N-benzyl-4-chloro-6-methylpyrimidin-2-amine

$$$$ Data

M. F.

C12H12ClN3

Suppliers	Catalog Number
Life Chemicals	F0921-2041

Database	Data ID
PubChem	697222

M. W.

233.69678

CAS

Similarity

N/A

ID: 113412

3-{[5-(ethoxycarbonyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl}propanoic acid

$$$$ Data

M. F.

C11H14N2O5S

Suppliers	Catalog Number
Life Chemicals	F0921-4549

Database	Data ID
PubChem	4179321

M. W.

286.30426

CAS

Similarity

N/A

ID: 113413

3-(2H-1,3-benzodioxol-5-ylmethyl)-1,2,3,4-tetrahydroquinazoline-2,4-dione

$$$$ Data

M. F.

C16H12N2O4

Suppliers	Catalog Number
Life Chemicals	F0921-6507

Database	Data ID
PubChem	4095680

M. W.

296.27748

CAS

Similarity

N/A

ID: 113414

{1-[(4-methylphenyl)methyl]-1H-1,3-benzodiazol-2-yl}methanol

$$$$ Data

M. F.

C16H16N2O

Suppliers	Catalog Number
ChemBridge	6590716
Life Chemicals	F1005-0056
Enamine	EN300-33688

Database	Data ID
PubChem	755513

M. W.

252.31104

CAS

428856-23-9

Similarity

N/A

ID: 113415

2-(ethylsulfanyl)-1H-1,3-benzodiazole

$$$$ Data

M. F.

C9H10N2S

Suppliers	Catalog Number
Life Chemicals	F1011-0541

Database	Data ID
PubChem	720878

M. W.

178.2541

CAS

14610-11-8

Similarity

N/A

ID: 113416

2-(3-methylphenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

$$$$ Data

M. F.

C16H11NO4

Suppliers	Catalog Number
Life Chemicals	F1018-1401

Database	Data ID
PubChem	787223

M. W.

281.26284

CAS

67822-73-5

Similarity

N/A

ID: 113417

2-(4-chlorophenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

$$$$ Data

M. F.

C15H8ClNO4

Suppliers	Catalog Number
Life Chemicals	F1018-1404
Enamine	EN300-04821

Database	Data ID
PubChem	728369

M. W.

301.68132

CAS

Similarity

N/A

ID: 113418

6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-ol

$$$$ Data

M. F.

C13H10N2OS

Suppliers	Catalog Number
Life Chemicals	F1018-1468

Database	Data ID
PubChem	706022

M. W.

242.2963

CAS

Similarity

N/A

ID: 113419

methyl 2-(2-imino-1,3-thiazolidin-3-yl)acetate

$$$$ Data

M. F.

C6H10N2O2S

Suppliers	Catalog Number
Life Chemicals	F1019-0003

Database	Data ID
PubChem	2049065

M. W.

174.2208

CAS

Similarity

N/A

ID: 113420

3-[(2-hydroxyethyl)amino]-1-phenylpropan-1-one

$$$$ Data

M. F.

C11H15NO2

Suppliers	Catalog Number
Life Chemicals	F1019-0012

Database	Data ID
PubChem	2049069

M. W.

193.2423

CAS

Similarity

N/A

ID: 113421

1-(hydroxymethyl)azepan-2-one

$$$$ Data

M. F.

C7H13NO2

Suppliers	Catalog Number
Life Chemicals	F1019-0073
Enamine	EN300-23622

Database	Data ID
PubChem	83127

M. W.

143.18362

CAS

13088-64-7

Similarity

N/A

ID: 113422

4-methyl-2-(4-methylpiperazin-1-yl)quinoline

$$$$ Data

M. F.

C15H19N3

Suppliers	Catalog Number
Life Chemicals	F1022-0013

Database	Data ID
PubChem	747018

M. W.

241.33146

CAS

100949-89-1

Similarity

N/A

ID: 113423

3-bromo-2,3-dihydro-1λ⁶-thiophene-1,1-dione

$$$$ Data

M. F.

C4H5BrO2S

Suppliers	Catalog Number
Life Chemicals	F1028-0007
Enamine	EN300-13818

Database	Data ID
PubChem	99822

M. W.

197.0503

CAS

53336-42-8

Similarity

N/A

ID: 113424

5-(naphthalen-1-yl)imidazolidine-2,4-dione

$$$$ Data

M. F.

C13H10N2O2

Suppliers	Catalog Number
Life Chemicals	F1029-0063

Database	Data ID
PubChem	3152671

M. W.

226.2307

CAS

Similarity

N/A

ID: 113425

2-hydrazinyl-4-methylquinoline

$$$$ Data

M. F.

C10H11N3

Suppliers	Catalog Number
Life Chemicals	F1030-0177
InterBioScreen	BB_SC-9921
Enamine	EN300-03834

Database	Data ID
PubChem	818195

M. W.

173.21444

CAS

21703-52-6

Similarity

N/A

ID: 113426

1-benzyl-1H-1,3-benzodiazole-2-sulfonic acid

$$$$ Data

M. F.

C14H12N2O3S

Suppliers	Catalog Number
Life Chemicals	F1033-0015

Database	Data ID
PubChem	2772580

M. W.

288.32168

CAS

Similarity

N/A

ID: 113427

1-(2-methylpropyl)-1H-1,3-benzodiazole-2-sulfonic acid

$$$$ Data

M. F.

C11H14N2O3S

Suppliers	Catalog Number
Life Chemicals	F1033-0018

Database	Data ID
PubChem	2908258

M. W.

254.30546

CAS

Similarity

N/A

ID: 113428

1-butyl-1H-1,3-benzodiazole-2-carbaldehyde

$$$$ Data

M. F.

C12H14N2O

Suppliers	Catalog Number
ChemBridge	6642405
Life Chemicals	F1033-0049
Enamine	EN300-38866

Database	Data ID
PubChem	2907865

M. W.

202.25236

CAS

430470-84-1

Similarity

N/A

ID: 113429

3-(methylamino)-1λ⁶-thiolane-1,1-dione

$$$$ Data

M. F.

C5H11NO2S

Suppliers	Catalog Number
ChemBridge	4100782
Life Chemicals	F1040-0002 F1294-0076
InterBioScreen	BB_SC-1159

Database	Data ID
PubChem	2736805

M. W.

149.21134

CAS

51070-55-4

Similarity

N/A

ID: 113430

methyl 3-[(pyridin-2-yl)amino]propanoate

$$$$ Data

M. F.

C9H12N2O2

Suppliers	Catalog Number
Life Chemicals	F1040-0024
Enamine	EN300-39398
A&J Pharmtech	AJA-O3782

Database	Data ID
PubChem	818199

M. W.

180.20378

CAS

55364-85-7

Similarity

N/A

ID: 113431

4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylic acid

$$$$ Data

M. F.

C11H14O4

Suppliers	Catalog Number
Life Chemicals	F1052-0004
InterBioScreen	STOCK1N-33440

Database	Data ID
PubChem	2770820

M. W.

210.22646

CAS

69842-14-4

Similarity

N/A

ID: 113432

3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid

$$$$ Data

M. F.

C10H14O3

Suppliers	Catalog Number
Life Chemicals	F1052-0007
InterBioScreen	STOCK1N-32998

Database	Data ID
PubChem	296629

M. W.

182.21636

CAS

Similarity

N/A

ID: 113433

8-(bromomethyl)-1,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione

$$$$ Data

M. F.

C10H13BrO3

Suppliers	Catalog Number
Life Chemicals	F1052-0122

Database	Data ID
PubChem	2770823

M. W.

261.11242

CAS

Similarity

N/A

ID: 113434

2-chloro-3-(2-chloroethyl)-7-methylquinoline

$$$$ Data

M. F.

C12H11Cl2N

Suppliers	Catalog Number
Life Chemicals	F1052-0125
A&J Pharmtech	AJA-O34336

Database	Data ID
PubChem	818192

M. W.

240.12844

CAS

73863-50-0

Similarity

N/A

ID: 113435

4-acetyl-1,2,3,4-tetrahydroquinoxalin-2-one

$$$$ Data

M. F.

C10H10N2O2

Suppliers	Catalog Number
Life Chemicals	F1053-0048

Database	Data ID
PubChem	2770825

M. W.

190.1986

CAS

120589-86-8

Similarity

N/A

ID: 113436

3-(4-chlorophenyl)imidazo[1,5-a]pyridine-1-carbaldehyde

$$$$ Data

M. F.

C14H9ClN2O

Suppliers	Catalog Number
Life Chemicals	F1061-0002

Database	Data ID
PubChem	2791582

M. W.

256.68706

CAS

446269-62-1

Similarity

N/A

ID: 113437

2-ethyl-3-oxo-2-azatricyclo[6.3.1.0⁴,¹²]dodeca-...

$$$$ Data

M. F.

C13H10ClNO3S

Suppliers	Catalog Number
Life Chemicals	F1061-0020

Database	Data ID
PubChem	2770826

M. W.

295.7414

CAS

Similarity

N/A

ID: 113438

2-(3,5-dimethylpiperidin-1-yl)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carba...

$$$$ Data

M. F.

C17H21N3O2

Suppliers	Catalog Number
Life Chemicals	F1066-0057

Database	Data ID
PubChem	2770827

M. W.

299.36754

CAS

Similarity

N/A

ID: 113439

9-methyl-4-oxo-2-(pyrrolidin-1-yl)-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde

$$$$ Data

M. F.

C14H15N3O2

Suppliers	Catalog Number
Life Chemicals	F1066-0061

Database	Data ID
PubChem	800392

M. W.

257.2878

CAS

Similarity

N/A

ID: 113440

sodium 1,1-dioxo-1λ⁶-thiolan-3-yl sulfate

$$$$ Data

M. F.

C4H7NaO6S2

Suppliers	Catalog Number
Life Chemicals	F1068-0020

Database	Data ID
PubChem	23680545

M. W.

238.21455

CAS

Similarity

N/A

ID: 113441

3-hydrazinyl-4-hydroxy-1λ⁶-thiolane-1,1-dione

$$$$ Data

M. F.

C4H10N2O3S

Suppliers	Catalog Number
Life Chemicals	F1294-0040 F1068-0027

Database	Data ID
PubChem	3611767

M. W.

166.1988

CAS

874-47-5

Similarity

N/A

ID: 113442

3,4-diamino-1λ⁶-thiolane-1,1-dione

$$$$ Data

M. F.

C4H10N2O2S

Suppliers	Catalog Number
Life Chemicals	F1068-0028 F1294-0039

Database	Data ID
PubChem	3091618

M. W.

150.1994

CAS

Similarity

N/A

ID: 113443

potassium 2-[(1,1-dioxo-1λ⁶-thiolan-3-yl)amino]acetate

$$$$ Data

M. F.

C6H10KNO4S

Suppliers	Catalog Number
Life Chemicals	F1068-0087

Database	Data ID
PubChem	18876356

M. W.

231.3112

CAS

Similarity

N/A

ID: 113444

3-[(2-aminoethyl)amino]-1λ⁶-thiolane-1,1-dione

$$$$ Data

M. F.

C6H14N2O2S

Suppliers	Catalog Number
Life Chemicals	F1068-0119

Database	Data ID
PubChem	2772236

M. W.

178.25256

CAS

Similarity

N/A

ID: 113445

3-[(prop-2-en-1-yl)amino]-1λ⁶-thiolane-1,1-dione

$$$$ Data

M. F.

C7H13NO2S

Suppliers	Catalog Number
ChemBridge	4001769
Life Chemicals	F1068-0180

Database	Data ID
PubChem	315892

M. W.

175.24862

CAS

5553-32-2

Similarity

N/A

ID: 113446

3-hydroxy-4-(morpholin-4-yl)-1λ⁶-thiolane-1,1-dione

$$$$ Data

M. F.

C8H15NO4S

Suppliers	Catalog Number
Life Chemicals	F1068-0256

Database	Data ID
PubChem	2831182

M. W.

221.274

CAS

Similarity

N/A

ID: 113447

3-[(3-hydroxyphenyl)amino]-1λ⁶-thiolane-1,1-dione

$$$$ Data

M. F.

C10H13NO3S

Suppliers	Catalog Number
Life Chemicals	F1068-0434 F1068-0450

Database	Data ID
PubChem	2772255

M. W.

227.28012

CAS

Similarity

N/A

ID: 113448

1,1-dioxo-1λ⁶-thiolane-3-sulfonyl chloride

$$$$ Data More

M. F.

C4H7ClO4S2

Suppliers	Catalog Number
ChemBridge	4043130
Life Chemicals	F1068-1325
InterBioScreen	BB_SC-1783

Database	Data ID
PubChem	2772263

M. W.

218.67898

CAS

17115-47-8

Similarity

N/A

ID: 113449

3-(4-hydroxyphenyl)-1,3-thiazolidine-2,4-dione

$$$$ Data

M. F.

C9H7NO3S

Suppliers	Catalog Number
Life Chemicals	F1074-0187

Database	Data ID
PubChem	1861317

M. W.

209.22178

CAS

Similarity

N/A

ID: 113450

2-[(4-hydroxyphenyl)amino]-4,5-dihydro-1,3-thiazol-4-one

$$$$ Data

M. F.

C9H8N2O2S

Suppliers	Catalog Number
Life Chemicals	F1074-0229

Database	Data ID
PubChem	2770828

M. W.

208.23702

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