Chembase list of 866358 unique molecular structures

$$$$ Data

M. F.

C11H10N2OS

Suppliers	Catalog Number
Apollo Scientific	OR18408

Database	Data ID
PubChem	2756534

M. W.

218.2749

CAS

122375-70-6

Similarity

N/A

ID: 78402

2,5-dibromophenol

$$$$ Data

M. F.

C6H4Br2O

Suppliers	Catalog Number
Apollo Scientific	OR18409
Bide Pharmatech	BD67462

Database	Data ID
PubChem	34177

M. W.

251.90336

CAS

28165-52-8

Similarity

N/A

ID: 78403

6-(tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

$$$$ Data

M. F.

C15H18BNO2

Suppliers	Catalog Number
Sigma Aldrich	641618
Apollo Scientific	OR18420
A&J Pharmtech	AJA-O31362

Database	Data ID
PubChem	16217784

M. W.

255.11992

CAS

406463-06-7

Similarity

N/A

ID: 78404

3-iodo-1,4-dimethyl-1H-indazole

$$$$ Data

M. F.

C9H9IN2

Suppliers	Catalog Number
ChemBridge	4028102
Apollo Scientific	OR18421

Database	Data ID
PubChem	28064869

M. W.

272.08563

CAS

1060817-19-7

Similarity

N/A

ID: 78405

3-iodo-1,5-dimethyl-1H-indazole

$$$$ Data

M. F.

C9H9IN2

Suppliers	Catalog Number
ChemBridge	4027064
Apollo Scientific	OR18422

Database	Data ID
PubChem	28064649

M. W.

272.08563

CAS

1015846-43-1

Similarity

N/A

ID: 78406

3-iodo-1,6-dimethyl-1H-indazole

$$$$ Data

M. F.

C9H9IN2

Suppliers	Catalog Number
Apollo Scientific	OR18423

Database	Data ID
PubChem	20778079

M. W.

272.08563

CAS

Similarity

N/A

ID: 78407

3-iodo-4-methyl-1H-indazole

$$$$ Data More

M. F.

C8H7IN2

Suppliers	Catalog Number
ChemBridge	4027534
Apollo Scientific	OR18424
Bide Pharmatech	BD168076

Database	Data ID
PubChem	24728823

M. W.

258.05905

CAS

885522-63-4

Similarity

N/A

ID: 78408

3-iodo-5-methyl-1H-indazole

$$$$ Data

M. F.

C8H7IN2

Suppliers	Catalog Number
ChemBridge	4028371
Apollo Scientific	OR18425
A&J Pharmtech	AJA-O23750

Database	Data ID
PubChem	20784810

M. W.

258.05905

CAS

885518-92-3

Similarity

N/A

ID: 78409

3-[4-(dimethylamino)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one

$$$$ Data

M. F.

C17H16N2O3

Suppliers	Catalog Number
Apollo Scientific	OR1848
Enamine	EN300-40915

Database	Data ID
PubChem	5702885

M. W.

296.32054

CAS

20431-58-7

Similarity

N/A

ID: 78410

N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide

$$$$ Data

M. F.

C13H17NO6

Suppliers	Catalog Number
Sigma Aldrich	B9388
Apollo Scientific	OR1850T

Database	Data ID
PubChem	10423941

M. W.

283.27718

CAS

61949-16-4

Similarity

N/A

ID: 78411

(triphenylethenyl)benzene

$$$$ Data More

M. F.

C26H20

Suppliers	Catalog Number
Sigma Aldrich	T26204 88004
Alfa Aesar	L00222
Apollo Scientific	OR18539

Database	Data ID
PubChem	69437

M. W.

332.437

CAS

632-51-9

Similarity

N/A

ID: 78412

pyrazine-2-carbaldehyde

$$$$ Data More

M. F.

C5H4N2O

Suppliers	Catalog Number
Maybridge	CC03404
Apollo Scientific	OR1854
Bide Pharmatech	BD29122

Database	Data ID
PubChem	11274980

M. W.

108.09806

CAS

5780-66-5

Similarity

N/A

ID: 78413

1-methanesulfonyl-2-nitrobenzene

$$$$ Data

M. F.

C7H7NO4S

Suppliers	Catalog Number
Apollo Scientific	OR18540

Database	Data ID
PubChem	11735806

M. W.

201.19978

CAS

Similarity

N/A

ID: 78414

(cyclopropylsulfanyl)benzene

$$$$ Data

M. F.

C9H10S

Suppliers	Catalog Number
Sigma Aldrich	227242
Alfa Aesar	L12321
Apollo Scientific	OR18541

Database	Data ID
PubChem	123348

M. W.

150.2407

CAS

14633-54-6

Similarity

N/A

ID: 78415

(1S,2R)-1-amino-2,3-dihydro-1H-inden-2-ol

$$$$ Data More

M. F.

C9H11NO

Suppliers	Catalog Number
Sigma Aldrich	440833 08243
Alfa Aesar	H32066
Apollo Scientific	OR18545

Database	Data ID
PubChem	9866743

M. W.

149.18974

CAS

126456-43-7

Similarity

N/A

ID: 78416

methyl 1-(diphenylmethyl)azetidine-3-carboxylate

$$$$ Data

M. F.

C18H19NO2

Suppliers	Catalog Number
Apollo Scientific	OR18546
Bide Pharmatech	BD158041

Database	Data ID
PubChem	2759842

M. W.

281.34896

CAS

53871-06-0

Similarity

N/A

ID: 78417

methyl 3-[3-(aminomethyl)phenyl]propanoate

$$$$ Data

M. F.

C11H15NO2

Suppliers	Catalog Number
Alfa Aesar	H50941
Apollo Scientific	OR18547

Database	Data ID
PubChem	14218721

M. W.

193.2423

CAS

100511-83-9

Similarity

N/A

ID: 78418

1,2-thiazole-5-carbaldehyde

$$$$ Data

M. F.

C4H3NOS

Suppliers	Catalog Number
Apollo Scientific	OR18559

Database	Data ID
PubChem	138442

M. W.

113.13772

CAS

5242-57-9

Similarity

N/A

ID: 78419

1,2-thiazol-5-ylmethanol

$$$$ Data

M. F.

C4H5NOS

Suppliers	Catalog Number
Apollo Scientific	OR18560

Database	Data ID
PubChem	559799

M. W.

115.1536

CAS

1710-66-3

Similarity

N/A

ID: 78420

1,2-oxazole-5-carbaldehyde

$$$$ Data

M. F.

C4H3NO2

Suppliers	Catalog Number
Apollo Scientific	OR1858
A&J Pharmtech	AJA-O4306

Database	Data ID
PubChem	21817604

M. W.

97.07212

CAS

16401-14-2

Similarity

N/A

ID: 78421

7-chloro-3H-[1,2,3]triazolo[4,5-d]pyrimidine

$$$$ Data

M. F.

C4H2ClN5

Suppliers	Catalog Number
Apollo Scientific	OR18582

Database	Data ID
PubChem	28875891

M. W.

155.54518

CAS

23002-52-0

Similarity

N/A

ID: 78422

(bromomethyl)cyclopentane

$$$$ Data

M. F.

C6H11Br

Suppliers	Catalog Number
Apollo Scientific	OR18584
Enamine	EN300-41645
Bide Pharmatech	BD118830

Database	Data ID
PubChem	12723264

M. W.

163.05554

CAS

3814-30-0

Similarity

N/A

ID: 78423

1-phenylcyclobutane-1-carbonyl chloride

$$$$ Data

M. F.

C11H11ClO

Suppliers	Catalog Number
Alfa Aesar	H34034
Apollo Scientific	OR18585

Database	Data ID
PubChem	23294892

M. W.

194.65744

CAS

4620-67-1

Similarity

N/A

ID: 78424

2-amino-1-(2,5-dimethoxyphenyl)ethan-1-ol

$$$$ Data

M. F.

C10H15NO3

Suppliers	Catalog Number
Apollo Scientific	OR18586
TRC	S686650
Enamine	EN300-36742

Database	Data ID
PubChem	43260

M. W.

197.231

CAS

3600-87-1

Similarity

N/A

ID: 78425

methyl 3-amino-2,6-dichloropyridine-4-carboxylate

$$$$ Data

M. F.

C7H6Cl2N2O2

Suppliers	Catalog Number
Apollo Scientific	OR18588
A&J Pharmtech	AJA-O47

Database	Data ID
PubChem	2763082

M. W.

221.04074

CAS

883107-62-8

Similarity

N/A

ID: 78426

ethyl 2-chloro-4-methylpyrimidine-5-carboxylate

$$$$ Data

M. F.

C8H9ClN2O2

Suppliers	Catalog Number
Apollo Scientific	OR18601
Enamine	EN300-119381
Bide Pharmatech	BD167868

Database	Data ID
PubChem	21220624

M. W.

200.62226

CAS

188781-08-0

Similarity

N/A

ID: 78427

bis(propan-2-yl) {[bis(propan-2-yloxy)phosphoryl]dichloromethyl}phosphonate

$$$$ Data

M. F.

C13H28Cl2O6P2

Suppliers	Catalog Number
Apollo Scientific	OR18608
TRC	T296225

Database	Data ID
PubChem	4193748

M. W.

413.211342

CAS

10596-22-2

Similarity

N/A

ID: 78428

2-chloro-3,5-dimethylpyridine

$$$$ Data

M. F.

C7H8ClN

Suppliers	Catalog Number
Apollo Scientific	OR18609

Database	Data ID
PubChem	12508374

M. W.

141.59812

CAS

72093-12-0

Similarity

N/A

ID: 78429

2-{[2-(aminooxy)ethyl](carboxymethyl)amino}acetic acid hydrochloride

$$$$ Data

M. F.

C6H13ClN2O5

Suppliers	Catalog Number
Apollo Scientific	OR1860T
TRC	A618600

Database	Data ID
PubChem	46780319

M. W.

228.63082

CAS

156491-84-8

Similarity

N/A

ID: 78430

2-bromo-3,5-dimethylpyridine

$$$$ Data

M. F.

C7H8BrN

Suppliers	Catalog Number
Apollo Scientific	OR18610

Database	Data ID
PubChem	11137833

M. W.

186.04912

CAS

92992-85-3

Similarity

N/A

ID: 78431

2-methoxy-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl acetate

$$$$ Data

M. F.

C15H21BO5

Suppliers	Catalog Number
Apollo Scientific	OR18613
A&J Pharmtech	AJA-O28526

Database	Data ID
PubChem	17750203

M. W.

292.13524

CAS

917757-44-9

Similarity

N/A

ID: 78432

2-chloro-5-iodo-3-nitropyridine

$$$$ Data

M. F.

C5H2ClIN2O2

Suppliers	Catalog Number
Sigma Aldrich	720054
Apollo Scientific	OR18618
Bide Pharmatech	BD238463

Database	Data ID
PubChem	1514294

M. W.

284.43905

CAS

426463-05-0

Similarity

N/A

ID: 78433

6-chloro-5-iodopyridin-3-amine

$$$$ Data

M. F.

C5H4ClIN2

Suppliers	Catalog Number
Sigma Aldrich	720003
Apollo Scientific	OR18619

Database	Data ID
PubChem	10901203

M. W.

254.45613

CAS

444902-32-3

Similarity

N/A

ID: 78434

3-aminobenzene-1-carbothioamide

$$$$ Data

M. F.

C7H8N2S

Suppliers	Catalog Number
Alfa Aesar	H51806
Apollo Scientific	OR1862
A&J Pharmtech	AJA-O32254

Database	Data ID
PubChem	2060897

M. W.

152.21682

CAS

78950-36-4

Similarity

N/A

ID: 78435

2-(cyclohexyloxy)pyridine-4-carboxylic acid

$$$$ Data

M. F.

C12H15NO3

Suppliers	Catalog Number
Apollo Scientific	OR18621
Enamine	EN300-125221

Database	Data ID
PubChem	28375533

M. W.

221.2524

CAS

1019353-19-5

Similarity

N/A

ID: 78436

6-(pyridin-2-yl)pyridine-3-carboxylic acid

$$$$ Data

M. F.

C11H8N2O2

Suppliers	Catalog Number
Apollo Scientific	OR18622

Database	Data ID
PubChem	192752

M. W.

200.19342

CAS

1970-80-5

Similarity

N/A

ID: 78437

propan-2-yl 4-(3-formylphenyl)benzoate

$$$$ Data

M. F.

C17H16O3

Suppliers	Catalog Number
Apollo Scientific	OR1864

Database	Data ID
PubChem	2759220

M. W.

268.30714

CAS

Similarity

N/A

ID: 78438

1-chloro-2,4-dinitrobenzene

$$$$ Data More

M. F.

C6H3ClN2O4

Suppliers	Catalog Number
Sigma Aldrich	138630 237329 24440 (more...)
MP Biomedicals	02150611 05201206 02150612
Alfa Aesar	A13774

Database	Data ID
Wikipedia	2,4-Dinitrochlorobenzene
PubChem	6

M. W.

202.55202

CAS

97-00-7

Similarity

N/A

ID: 78439

2,5-dihydroxybenzaldehyde

$$$$ Data More

M. F.

C7H6O3

Suppliers	Catalog Number
Sigma Aldrich	D108200
BioBioPha	BBP01230
MP Biomedicals	05213026

Database	Data ID
PubChem	70949

M. W.

138.12074

CAS

1194-98-5

Similarity

N/A

ID: 78440

(2,4-dibromo-5-methoxyphenyl)boronic acid

$$$$ Data

M. F.

C7H7BBr2O3

Suppliers	Catalog Number
Apollo Scientific	OR1869
Bide Pharmatech	BD43964
A&J Pharmtech	AJA-O29602

Database	Data ID
PubChem	44118534

M. W.

309.74768

CAS

89677-46-3

Similarity

N/A

ID: 78441

sodium 4-chlorobenzoate

$$$$ Data

M. F.

C7H4ClNaO2

Suppliers	Catalog Number
MP Biomedicals	05217775
Apollo Scientific	OR1870X

Database	Data ID
PubChem	23691027

M. W.

178.54823

CAS

3686-66-6

Similarity

N/A

ID: 78442

1-(diphenylmethyl)azetidin-3-ol hydrochloride

$$$$ Data

M. F.

C16H18ClNO

Suppliers	Catalog Number
Alfa Aesar	H25819
Apollo Scientific	OR1872
Bide Pharmatech	BD23070

Database	Data ID
PubChem	2801726

M. W.

275.77322

CAS

90604-02-7

Similarity

N/A

ID: 78443

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

$$$$ Data

M. F.

C7H9NO2S

Suppliers	Catalog Number
Apollo Scientific	OR18721
Enamine	EN300-83992

Database	Data ID
PubChem	567306

M. W.

171.21686

CAS

7210-73-3

Similarity

N/A

ID: 78444

1-phenylpentan-1-one

$$$$ Data More

M. F.

C11H14O

Suppliers	Catalog Number
Sigma Aldrich	V659 94595
MP Biomedicals	05219786 02158267
Alfa Aesar	A10525

Database	Data ID
Wikipedia	Valerophenone
PubChem	66093

M. W.

162.22826

CAS

1009-14-9

Similarity

N/A

ID: 78445

5-(dimethyl-1,3-thiazol-5-yl)-4-methyl-4H-1,2,4-triazole-3-thiol

$$$$ Data

M. F.

C8H10N4S2

Suppliers	Catalog Number
Apollo Scientific	OR18735

Database	Data ID
PubChem	2743761

M. W.

226.3218

CAS

263157-05-7

Similarity

N/A

ID: 78446

2,3-dichloroaniline

$$$$ Data More

M. F.

C6H5Cl2N

Suppliers	Catalog Number
Sigma Aldrich	D55407 36701 35160
MP Biomedicals	05207136
Alfa Aesar	A11524

Database	Data ID
PubChem	11844

M. W.

162.0166

CAS

608-27-5

Similarity

N/A

ID: 78447

8-amino-7-oxononanoic acid hydrochloride

$$$$ Data

M. F.

C9H18ClNO3

Suppliers	Catalog Number
Apollo Scientific	OR1875T

Database	Data ID
PubChem	44118682

M. W.

223.69712

CAS

Similarity

N/A

ID: 78448

(methanesulfonylmethyl)benzene

$$$$ Data

M. F.

C8H10O2S

Suppliers	Catalog Number
Alfa Aesar	L04233
Apollo Scientific	OR1877

Database	Data ID
PubChem	76562

M. W.

170.2288

CAS

3112-90-1

Similarity

N/A

ID: 78449

1-(3-nitrobenzoyl)piperazine

$$$$ Data

M. F.

C11H13N3O3

Suppliers	Catalog Number
Apollo Scientific	OR1879
Enamine	EN300-60931

Database	Data ID
PubChem	2760217

M. W.

235.23922

CAS

341529-34-8

Similarity

N/A

ID: 78450

1-[4-(benzyloxy)phenyl]-3-(1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)ure...

$$$$ Data

M. F.

C25H26N4O2

Suppliers	Catalog Number
Apollo Scientific	OR1881

Database	Data ID
PubChem	26369740

M. W.

414.49954

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