Chembase list of 866358 unique molecular structures

2-(5-bromo-1H-1,2,4-triazol-3-yl)benzoic acid

$$$$ Data

M. F.

C9H6BrN3O2

Suppliers	Catalog Number
Matrix Scientific	066603

Database	Data ID
PubChem	56604542

M. W.

268.06684

CAS

Similarity

N/A

ID: 61402

[(4-hydroxyphenyl)formohydrazido]methanimidamide

$$$$ Data

M. F.

C8H10N4O2

Suppliers	Catalog Number
Matrix Scientific	066604

Database	Data ID
PubChem	56604414

M. W.

194.1906

CAS

Similarity

N/A

ID: 61403

3,5-dibromo-1-methyl-1H-1,2,4-triazole

$$$$ Data

M. F.

C3H3Br2N3

Suppliers	Catalog Number
Matrix Scientific	066605
InterBioScreen	BB_SC-10123

Database	Data ID
PubChem	17186052

M. W.

240.88402

CAS

Similarity

N/A

ID: 61404

3-bromo-5-chloro-1H-1,2,4-triazole

$$$$ Data More

M. F.

C2HBrClN3

Suppliers	Catalog Number
ChemBridge	4044701
Matrix Scientific	066606
InterBioScreen	BB_SC-10017

Database	Data ID
PubChem	56723823

M. W.

182.40644

CAS

Similarity

N/A

ID: 61405

2-(1-methyl-1H-pyrazol-4-yl)acetonitrile

$$$$ Data

M. F.

C6H7N3

Suppliers	Catalog Number
ChemBridge	4045496
Matrix Scientific	066607

Database	Data ID
PubChem	43154732

M. W.

121.13988

CAS

754159-15-4

Similarity

N/A

ID: 61406

2-(1-ethyl-1H-pyrazol-4-yl)acetonitrile

$$$$ Data

M. F.

C7H9N3

Suppliers	Catalog Number
Matrix Scientific	066608

Database	Data ID
PubChem	56604365

M. W.

135.16646

CAS

Similarity

N/A

ID: 61407

2-(1,3-dimethyl-1H-pyrazol-4-yl)acetonitrile

$$$$ Data

M. F.

C7H9N3

Suppliers	Catalog Number
Matrix Scientific	066609

Database	Data ID
PubChem	56604364

M. W.

135.16646

CAS

Similarity

N/A

ID: 61408

2-(1,5-dimethyl-1H-pyrazol-4-yl)acetonitrile

$$$$ Data

M. F.

C7H9N3

Suppliers	Catalog Number
Matrix Scientific	066610

Database	Data ID
PubChem	56604363

M. W.

135.16646

CAS

Similarity

N/A

ID: 61409

2-amino-4-bromobenzonitrile

$$$$ Data

M. F.

C7H5BrN2

Suppliers	Catalog Number
Matrix Scientific	066621
Apollo Scientific	OR52035
Bide Pharmatech	BD70091

Database	Data ID
PubChem	9920636

M. W.

197.032

CAS

304858-65-9

Similarity

N/A

ID: 61410

2-amino-6-bromobenzonitrile

$$$$ Data More

M. F.

C7H5BrN2

Suppliers	Catalog Number
Matrix Scientific	066622
Apollo Scientific	OR17502
Bide Pharmatech	BD159757

Database	Data ID
PubChem	9813038

M. W.

197.032

CAS

77326-62-6

Similarity

N/A

ID: 61411

4-amino-2-bromobenzonitrile

$$$$ Data

M. F.

C7H5BrN2

Suppliers	Catalog Number
Matrix Scientific	066623
Bide Pharmatech	BD216133

Database	Data ID
PubChem	824602

M. W.

197.032

CAS

53312-82-6

Similarity

N/A

ID: 61412

3-(pentafluoro-$l^{6}-sulfanyl)benzoic acid

$$$$ Data

M. F.

C7H5F5O2S

Suppliers	Catalog Number
Matrix Scientific	066624
Apollo Scientific	PC0800

Database	Data ID
PubChem	2779209

M. W.

248.170416

CAS

833-96-5

Similarity

N/A

ID: 61413

5-bromo-2-methylpyridin-3-amine

$$$$ Data More

M. F.

C6H7BrN2

Suppliers	Catalog Number
Alfa Aesar	H54665
Matrix Scientific	066625
Apollo Scientific	OR18558

Database	Data ID
PubChem	21964096

M. W.

187.03718

CAS

914358-73-9

Similarity

N/A

ID: 61414

(4-amino-3-methylphenyl)methanol

$$$$ Data

M. F.

C8H11NO

Suppliers	Catalog Number
Matrix Scientific	066626

Database	Data ID
PubChem	1514189

M. W.

137.17904

CAS

88990-57-2

Similarity

N/A

ID: 61415

4-bromo-1-methoxy-2-(trifluoromethoxy)benzene

$$$$ Data

M. F.

C8H6BrF3O2

Suppliers	Catalog Number
Alfa Aesar	H32645
Matrix Scientific	066627
A&J Pharmtech	AJA-O2797

Database	Data ID
PubChem	45790939

M. W.

271.0312496

CAS

853771-88-7

Similarity

N/A

ID: 61416

2-amino-6-bromobenzoic acid

$$$$ Data More

M. F.

C7H6BrNO2

Suppliers	Catalog Number
Alfa Aesar	H32106
Matrix Scientific	066628
Apollo Scientific	OR12773

Database	Data ID
PubChem	10560649

M. W.

216.03204

CAS

20776-48-1

Similarity

N/A

ID: 61417

3-methyl-7-(trifluoromethyl)-1H,2H-pyrrolo[1,2-a]pyrazin-1-one

$$$$ Data

M. F.

C9H7F3N2O

Suppliers	Catalog Number
Matrix Scientific	066629
Apollo Scientific	PC49036

Database	Data ID
PubChem	56587779

M. W.

216.1598896

CAS

Similarity

N/A

ID: 61418

3,3,3-trifluoropropane-1-sulfonamide

$$$$ Data

M. F.

C3H6F3NO2S

Suppliers	Catalog Number
Matrix Scientific	066630
Apollo Scientific	PC49037

Database	Data ID
PubChem	45790444

M. W.

177.1454496

CAS

1033906-44-3

Similarity

N/A

ID: 61419

1-benzothiophene

$$$$ Data More

M. F.

C8H6S

Suppliers	Catalog Number
Sigma Aldrich	T27405 357790 12808
Alfa Aesar	A12328
Matrix Scientific	066631

Database	Data ID
Wikipedia	Benzothiophene
PubChem	7221

M. W.

134.19824

CAS

95-15-8

Similarity

N/A

ID: 61420

2-methyl-5-(trifluoromethyl)benzaldehyde

$$$$ Data

M. F.

C9H7F3O

Suppliers	Catalog Number
Alfa Aesar	H26628
Matrix Scientific	066632
Bide Pharmatech	BD228084

Database	Data ID
PubChem	17750779

M. W.

188.1464896

CAS

886498-85-7

Similarity

N/A

ID: 61421

1-bromo-4-(bromomethyl)-2-chlorobenzene

$$$$ Data

M. F.

C7H5Br2Cl

Suppliers	Catalog Number
Matrix Scientific	066633

Database	Data ID
PubChem	12947392

M. W.

284.3756

CAS

68120-44-5

Similarity

N/A

ID: 61422

4-ethoxycyclohexan-1-one

$$$$ Data

M. F.

C8H14O2

Suppliers	Catalog Number
Matrix Scientific	066634
Apollo Scientific	OR61051

Database	Data ID
PubChem	546470

M. W.

142.19556

CAS

23510-92-1

Similarity

N/A

ID: 61423

[4-(trifluoromethoxy)phenyl]methanesulfonyl chloride

$$$$ Data

M. F.

C8H6ClF3O3S

Suppliers	Catalog Number
Matrix Scientific	066635
Apollo Scientific	PC50014
Enamine	EN300-66299

Database	Data ID
PubChem	18072683

M. W.

274.6446496

CAS

Similarity

N/A

ID: 61424

N-phenylpiperazine-1-carboxamide

$$$$ Data

M. F.

C11H15N3O

Suppliers	Catalog Number
Matrix Scientific	066636
Apollo Scientific	OR61052

Database	Data ID
PubChem	7015289

M. W.

205.2563

CAS

115994-87-1

Similarity

N/A

ID: 61425

1,1,1-trifluoro-3-methylbutan-2-ol

$$$$ Data

M. F.

C5H9F3O

Suppliers	Catalog Number
Matrix Scientific	066637
Apollo Scientific	PC49038

Database	Data ID
PubChem	11400829

M. W.

142.1195696

CAS

Similarity

N/A

ID: 61426

1-(benzyloxy)-2-nitrobenzene

$$$$ Data More

M. F.

C13H11NO3

Suppliers	Catalog Number
Sigma Aldrich	13610
Matrix Scientific	066638
Apollo Scientific	OR5198

Database	Data ID
PubChem	736266

M. W.

229.23134

CAS

4560-41-2

Similarity

N/A

ID: 61427

[5-(trifluoromethyl)pyridin-3-yl]methanamine dihydrochloride

$$$$ Data

M. F.

C7H9Cl2F3N2

Suppliers	Catalog Number
Matrix Scientific	066639
Apollo Scientific	PC49039

Database	Data ID
PubChem	56587776

M. W.

249.0609696

CAS

Similarity

N/A

ID: 61428

1-(4-fluorophenyl)-2-phenylethan-1-one

$$$$ Data More

M. F.

C14H11FO

Suppliers	Catalog Number
Matrix Scientific	066641
Apollo Scientific	PC9944
InterBioScreen	BB_SC-2685

Database	Data ID
PubChem	318235

M. W.

214.2349432

CAS

347-84-2

Similarity

N/A

ID: 61429

6-bromo-8-fluoroquinoline

$$$$ Data

M. F.

C9H5BrFN

Suppliers	Catalog Number
Matrix Scientific	066642
Apollo Scientific	PC49040
Bide Pharmatech	BD231273

Database	Data ID
PubChem	46738885

M. W.

226.0451032

CAS

220513-46-2

Similarity

N/A

ID: 61430

imidazo[1,2-a]pyridine

$$$$ Data More

M. F.

C7H6N2

Suppliers	Catalog Number
Sigma Aldrich	275778
Matrix Scientific	066643
TRC	I387450

Database	Data ID
PubChem	78960

M. W.

118.13594

CAS

274-76-0

Similarity

N/A

ID: 61431

6-bromo-4-nitro-1H-indazole

$$$$ Data More

M. F.

C7H4BrN3O2

Suppliers	Catalog Number
Matrix Scientific	066644
Apollo Scientific	OR61053
Bide Pharmatech	BD212035

Database	Data ID
PubChem	24728059

M. W.

242.02956

CAS

885518-46-7

Similarity

N/A

ID: 61432

3-(pentafluoro-λ⁶-sulfanyl)aniline

$$$$ Data

M. F.

C6H6F5NS

Suppliers	Catalog Number
Alfa Aesar	H35190
Matrix Scientific	066645
Apollo Scientific	PC0779

Database	Data ID
PubChem	2779188

M. W.

219.175556

CAS

2993-22-8

Similarity

N/A

ID: 61433

ethyl 2-[4-(2-methylpropyl)phenyl]propanoate

$$$$ Data

M. F.

C15H22O2

Suppliers	Catalog Number
Matrix Scientific	066646
Apollo Scientific	OR61054

Database	Data ID
PubChem	170486

M. W.

234.33398

CAS

41283-72-1

Similarity

N/A

ID: 61434

4-(4-chlorophenyl)-1H-pyrazole

$$$$ Data

M. F.

C9H7ClN2

Suppliers	Catalog Number
Matrix Scientific	066648
A&J Pharmtech	AJA-O32892

Database	Data ID
PubChem	4425519

M. W.

178.61828

CAS

111016-47-8

Similarity

N/A

ID: 61435

7-hydroxy-4-(pyridin-4-yl)-2H-chromen-2-one

$$$$ Data

M. F.

C14H9NO3

Suppliers	Catalog Number
Matrix Scientific	066649

Database	Data ID
PubChem	5702839

M. W.

239.22616

CAS

92906-36-0

Similarity

N/A

ID: 61436

5-chloro-6-(3-chlorophenyl)-2,3-dihydropyridazin-3-one

$$$$ Data

M. F.

C10H6Cl2N2O

Suppliers	Catalog Number
Matrix Scientific	066650
Apollo Scientific	OR0196

Database	Data ID
PubChem	2760961

M. W.

241.07344

CAS

886497-43-4

Similarity

N/A

ID: 61437

6-amino-2H-chromen-2-one

$$$$ Data

M. F.

C9H7NO2

Suppliers	Catalog Number
Matrix Scientific	066652
InterBioScreen	BB_NC-1466
Enamine	EN300-51130

Database	Data ID
PubChem	46153

M. W.

161.15738

CAS

14415-44-2

Similarity

N/A

ID: 61438

1-ethyl-3-methyl-1H-pyrazole-5-carboxylic acid

$$$$ Data More

M. F.

C7H10N2O2

Suppliers	Catalog Number
Sigma Aldrich	681881
Alfa Aesar	A11561
Matrix Scientific	066653

Database	Data ID
PubChem	2743794

M. W.

154.1665

CAS

50920-65-5

Similarity

N/A

ID: 61439

1-ethyl-3-methyl-4-nitro-1H-pyrazole-5-carboxylic acid

$$$$ Data

M. F.

C7H9N3O4

Suppliers	Catalog Number
Matrix Scientific	066654
Enamine	EN300-95380

Database	Data ID
PubChem	10465354

M. W.

199.16406

CAS

26308-39-4

Similarity

N/A

ID: 61440

3-methyl-1H-pyrazole-5-carboxamide

$$$$ Data

M. F.

C5H7N3O

Suppliers	Catalog Number
Matrix Scientific	066655

Database	Data ID
PubChem	15920410

M. W.

125.12858

CAS

Similarity

N/A

ID: 61441

3-ethylpentan-2-one

$$$$ Data

M. F.

C7H14O

Suppliers	Catalog Number
Matrix Scientific	066656

Database	Data ID
PubChem	80224

M. W.

114.18546

CAS

6137-03-7

Similarity

N/A

ID: 61442

tert-butyl 1,8-diazaspiro[4.5]decane-1-carboxylate

$$$$ Data

M. F.

C13H24N2O2

Suppliers	Catalog Number
Matrix Scientific	066657
A&J Pharmtech	AJA-O14731

Database	Data ID
PubChem	34178602

M. W.

240.34186

CAS

885279-92-5

Similarity

N/A

ID: 61443

1-(2-chloro-5-methanesulfonyl-4-methylphenyl)piperazine

$$$$ Data

M. F.

C12H17ClN2O2S

Suppliers	Catalog Number
Matrix Scientific	066658
Apollo Scientific	OR7711

Database	Data ID
PubChem	2761059

M. W.

288.79358

CAS

849035-65-0

Similarity

N/A

ID: 61444

tert-butyl 4-[(4-methanesulfonyl-2-nitrophenyl)amino]piperidine-1-carboxylate

$$$$ Data

M. F.

C17H25N3O6S

Suppliers	Catalog Number
Matrix Scientific	066659
Apollo Scientific	OR7688

Database	Data ID
PubChem	2761088

M. W.

399.4619

CAS

849035-91-2

Similarity

N/A

ID: 61445

N-(4-methanesulfonyl-2-nitrophenyl)piperidin-4-amine

$$$$ Data

M. F.

C12H17N3O4S

Suppliers	Catalog Number
Matrix Scientific	066660
Apollo Scientific	OR7797

Database	Data ID
PubChem	2761090

M. W.

299.34608

CAS

849035-94-5

Similarity

N/A

ID: 61446

3-hydroxythiophene-2-carboxamide

$$$$ Data

M. F.

C5H5NO2S

Suppliers	Catalog Number
Matrix Scientific	066661

Database	Data ID
PubChem	54696409

M. W.

143.1637

CAS

57059-24-2

Similarity

N/A

ID: 61447

1,2,3,4,5-pentamethylcyclopenta-1,3-diene

$$$$ Data

M. F.

C10H16

Suppliers	Catalog Number
Sigma Aldrich	214027 76826
Alfa Aesar	L10957
Matrix Scientific	066662

Database	Data ID
Wikipedia	Pentamethylcyclopentadiene
PubChem	77667

M. W.

136.23404

CAS

4045-44-7

Similarity

N/A

ID: 61448

2-(4-nitrophenyl)propanedial

$$$$ Data

M. F.

C9H7NO4

Suppliers	Catalog Number
Matrix Scientific	066663
Apollo Scientific	OR7644

Database	Data ID
PubChem	12725383

M. W.

193.15618

CAS

18915-53-2

Similarity

N/A

ID: 61449

2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-ol

$$$$ Data

M. F.

C6H6N4O

Suppliers	Catalog Number
Sigma Aldrich	D1035
Matrix Scientific	066664

Database	Data ID
PubChem	96253

M. W.

150.13804

CAS

7355-55-7

Similarity

N/A

ID: 61450

4-chloro-7H-pyrrolo[2,3-d]pyrimidin-2-amine

$$$$ Data More

M. F.

C6H5ClN4

Suppliers	Catalog Number
Matrix Scientific	066665
Apollo Scientific	OR17061
TRC	C365170

Database	Data ID
PubChem	5324413

M. W.

168.5837

CAS

84955-31-7

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