Chembase list of 866358 unique molecular structures

$$$$ Data

M. F.

C7H5Br2I

Suppliers	Catalog Number
Alfa Aesar	A10502
Apollo Scientific	OR30228

Database	Data ID
PubChem	2801325

M. W.

375.82707

CAS

175278-10-1

Similarity

N/A

ID: 87002

2-bromo-1-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethan-1-one

$$$$ Data

M. F.

C16H21BrO

Suppliers	Catalog Number
Maybridge	TL00641
Apollo Scientific	OR30230

Database	Data ID
PubChem	2801337

M. W.

309.24134

CAS

132392-28-0

Similarity

N/A

ID: 87003

4-(2-isothiocyanatoethyl)-1,2-dimethoxybenzene

$$$$ Data

M. F.

C11H13NO2S

Suppliers	Catalog Number
Maybridge	TL00669
Apollo Scientific	OR30233
InterBioScreen	BB_SC-1804

Database	Data ID
PubChem	140856

M. W.

223.29142

CAS

21714-25-0

Similarity

N/A

ID: 87004

2-acetamido-5-nitrobenzoic acid

$$$$ Data

M. F.

C9H8N2O5

Suppliers	Catalog Number
Maybridge	TL00682
Apollo Scientific	OR30235

Database	Data ID
PubChem	276881

M. W.

224.17022

CAS

3558-18-7

Similarity

N/A

ID: 87005

2,4-dichloro-6-methylbenzene-1-sulfonyl chloride

$$$$ Data

M. F.

C7H5Cl3O2S

Suppliers	Catalog Number
Apollo Scientific	OR30237

Database	Data ID
PubChem	2801387

M. W.

259.5374

CAS

175278-26-9

Similarity

N/A

ID: 87006

1-chloro-3-isothiocyanato-2-methylbenzene

$$$$ Data

M. F.

C8H6ClNS

Suppliers	Catalog Number
Maybridge	TL00697
Apollo Scientific	OR30238

Database	Data ID
PubChem	140504

M. W.

183.65794

CAS

19241-35-1

Similarity

N/A

ID: 87007

3-methyl-4-nitro-1,2-oxazol-5-amine

$$$$ Data

M. F.

C4H5N3O3

Suppliers	Catalog Number
Maybridge	KM00220
Apollo Scientific	OR3024

Database	Data ID
PubChem	289989

M. W.

143.1008

CAS

41230-51-7

Similarity

N/A

ID: 87008

3-chloro-4-methylbenzamide

$$$$ Data

M. F.

C8H8ClNO

Suppliers	Catalog Number
Apollo Scientific	OR30241

Database	Data ID
PubChem	2801401

M. W.

169.60822

CAS

24377-95-5

Similarity

N/A

ID: 87009

methyl 3-chloro-4-methylbenzoate

$$$$ Data More

M. F.

C9H9ClO2

Suppliers	Catalog Number
Alfa Aesar	H25933
Maybridge	TL00703
Apollo Scientific	OR30242

Database	Data ID
PubChem	2801405

M. W.

184.61956

CAS

56525-63-4

Similarity

N/A

ID: 87010

methyl 2-(phenylsulfanyl)acetate

$$$$ Data

M. F.

C9H10O2S

Suppliers	Catalog Number
Alfa Aesar	L12649
Maybridge	TL00707
Apollo Scientific	OR30244

Database	Data ID
PubChem	123375

M. W.

182.2395

CAS

17277-58-6

Similarity

N/A

ID: 87011

methyl 2-(benzenesulfinyl)acetate

$$$$ Data

M. F.

C9H10O3S

Suppliers	Catalog Number
Sigma Aldrich	237582 79175
Apollo Scientific	OR30245

Database	Data ID
PubChem	84191

M. W.

198.2389

CAS

14090-83-6

Similarity

N/A

ID: 87012

1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethan-1-one

$$$$ Data More

M. F.

C12H14O

Suppliers	Catalog Number
Sigma Aldrich	699985
Alfa Aesar	A14666
Apollo Scientific	OR30246

Database	Data ID
PubChem	69885

M. W.

174.23896

CAS

774-55-0

Similarity

N/A

ID: 87013

2-(methylsulfanyl)benzonitrile

$$$$ Data

M. F.

C8H7NS

Suppliers	Catalog Number
Alfa Aesar	L06870
Apollo Scientific	OR30248

Database	Data ID
PubChem	138781

M. W.

149.21288

CAS

6609-54-7

Similarity

N/A

ID: 87014

3-cyclopropyl-1-methyl-1H-pyrazol-5-amine

$$$$ Data

M. F.

C7H11N3

Suppliers	Catalog Number
Maybridge	KM00278
Apollo Scientific	OR3025
Bide Pharmatech	BD10062

Database	Data ID
PubChem	2735311

M. W.

137.18234

CAS

118430-74-3

Similarity

N/A

ID: 87015

N-[1-(6-methoxynaphthalen-2-yl)ethylidene]hydroxylamine

$$$$ Data

M. F.

C13H13NO2

Suppliers	Catalog Number
Apollo Scientific	OR30250

Database	Data ID
PubChem	9581190

M. W.

215.24782

CAS

3893-38-7

Similarity

N/A

ID: 87016

3-methyl-4-nitrobenzamide

$$$$ Data

M. F.

C8H8N2O3

Suppliers	Catalog Number
Alfa Aesar	B24691
Apollo Scientific	OR30251
A&J Pharmtech	AJA-O4632

Database	Data ID
PubChem	595900

M. W.

180.16072

CAS

99584-85-7

Similarity

N/A

ID: 87017

4-chloro-1-isothiocyanato-2-methylbenzene

$$$$ Data

M. F.

C8H6ClNS

Suppliers	Catalog Number
Alfa Aesar	L10778
Maybridge	TL00725
Apollo Scientific	OR30252

Database	Data ID
PubChem	90021

M. W.

183.65794

CAS

23165-53-9

Similarity

N/A

ID: 87018

N-[1-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethylidene]hydroxyla...

$$$$ Data

M. F.

C16H23NO

Suppliers	Catalog Number
Apollo Scientific	OR30255

Database	Data ID
PubChem	9581191

M. W.

245.35992

CAS

175278-31-6

Similarity

N/A

ID: 87019

3-methyl-4-nitrobenzonitrile

$$$$ Data

M. F.

C8H6N2O2

Suppliers	Catalog Number
Alfa Aesar	A11301
Apollo Scientific	OR30256
A&J Pharmtech	AJA-O3894

Database	Data ID
PubChem	2801434

M. W.

162.14544

CAS

96784-54-2

Similarity

N/A

ID: 87020

1-(2,3-dihydro-1H-inden-5-yl)ethan-1-one

$$$$ Data

M. F.

C11H12O

Suppliers	Catalog Number
Alfa Aesar	A19102
Apollo Scientific	OR30257

Database	Data ID
PubChem	233976

M. W.

160.21238

CAS

4228-10-8

Similarity

N/A

ID: 87021

2,3-dihydro-1,4-benzodioxine-6-carbonitrile

$$$$ Data

M. F.

C9H7NO2

Suppliers	Catalog Number
Apollo Scientific	OR30258
Enamine	EN300-73369

Database	Data ID
PubChem	2801439

M. W.

161.15738

CAS

19102-07-9

Similarity

N/A

ID: 87022

1-butyl-4-iodobenzene

$$$$ Data

M. F.

C10H13I

Suppliers	Catalog Number
Alfa Aesar	A14421
Apollo Scientific	OR30259
Bide Pharmatech	BD51187

Database	Data ID
PubChem	2724607

M. W.

260.11469

CAS

20651-67-6

Similarity

N/A

ID: 87023

4-bromo-3-phenyl-1H-pyrazol-5-amine

$$$$ Data More

M. F.

C9H8BrN3

Suppliers	Catalog Number
Alfa Aesar	A10621
Maybridge	KM00411
Apollo Scientific	OR3026

Database	Data ID
PubChem	594319

M. W.

238.08392

CAS

2845-78-5

Similarity

N/A

ID: 87024

N-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide

$$$$ Data

M. F.

C12H15NO

Suppliers	Catalog Number
Apollo Scientific	OR30260

Database	Data ID
PubChem	299693

M. W.

189.2536

CAS

50878-03-0

Similarity

N/A

ID: 87025

4-butylbenzoic acid

$$$$ Data More

M. F.

C11H14O2

Suppliers	Catalog Number
Sigma Aldrich	230626 19580
Alfa Aesar	B23891
Maybridge	TL00751

Database	Data ID
PubChem	88631

M. W.

178.22766

CAS

20651-71-2

Similarity

N/A

ID: 87026

N-(2,3-dihydro-1H-inden-5-yl)acetamide

$$$$ Data

M. F.

C11H13NO

Suppliers	Catalog Number
Maybridge	TL00752
Apollo Scientific	OR30264

Database	Data ID
PubChem	583823

M. W.

175.22702

CAS

59856-06-3

Similarity

N/A

ID: 87027

4-butylbenzamide

$$$$ Data

M. F.

C11H15NO

Suppliers	Catalog Number
Alfa Aesar	A19516
Apollo Scientific	OR30265

Database	Data ID
PubChem	2801458

M. W.

177.2429

CAS

107377-07-1

Similarity

N/A

ID: 87028

N-(1-oxo-2,3-dihydro-1H-inden-5-yl)acetamide

$$$$ Data

M. F.

C11H11NO2

Suppliers	Catalog Number
Maybridge	TL00757
Apollo Scientific	OR30266
Bide Pharmatech	BD142583

Database	Data ID
PubChem	312894

M. W.

189.21054

CAS

58161-35-6

Similarity

N/A

ID: 87029

N-(3-chloro-4-methylphenyl)acetamide

$$$$ Data More

M. F.

C9H10ClNO

Suppliers	Catalog Number
Alfa Aesar	A19336
Maybridge	TL00758
Apollo Scientific	OR30267

Database	Data ID
PubChem	23537

M. W.

183.6348

CAS

7149-79-3

Similarity

N/A

ID: 87030

4-chloro-5-methylbenzene-1,2-diamine

$$$$ Data More

M. F.

C7H9ClN2

Suppliers	Catalog Number
ChemBridge	4043707
Maybridge	TL00770
Apollo Scientific	OR30268

Database	Data ID
PubChem	2801468

M. W.

156.61276

CAS

63155-04-4

Similarity

N/A

ID: 87031

1-phenyl-2,5-dihydro-1H-pyrrole-2,5-dione

$$$$ Data More

M. F.

C10H7NO2

Suppliers	Catalog Number
Sigma Aldrich	P27100 78795
MP Biomedicals	02102636 05216660
Alfa Aesar	A14616

Database	Data ID
PubChem	13662

M. W.

173.16808

CAS

941-69-5

Similarity

N/A

ID: 87032

ethyl 2-methoxyacetate

$$$$ Data

M. F.

C5H10O3

Suppliers	Catalog Number
Sigma Aldrich	232599 64970
Alfa Aesar	A18770
Apollo Scientific	OR30271

Database	Data ID
PubChem	77544

M. W.

118.1311

CAS

3938-96-3

Similarity

N/A

ID: 87033

2-amino-4-methylbenzamide

$$$$ Data

M. F.

C8H10N2O

Suppliers	Catalog Number
Maybridge	TL00794
Apollo Scientific	OR30273
Bide Pharmatech	BD5161

Database	Data ID
PubChem	2801474

M. W.

150.1778

CAS

39549-79-6

Similarity

N/A

ID: 87034

1-bromo-2-isocyanatobenzene

$$$$ Data More

M. F.

C7H4BrNO

Suppliers	Catalog Number
Sigma Aldrich	251844
ChemBridge	3020265
MP Biomedicals	05207390

Database	Data ID
PubChem	137097

M. W.

198.01676

CAS

627-18-9

Similarity

N/A

ID: 87035

1,3-bis(2-bromophenyl)urea

$$$$ Data

M. F.

C13H10Br2N2O

Suppliers	Catalog Number
Maybridge	TL00797
Apollo Scientific	OR30275

Database	Data ID
PubChem	2747578

M. W.

370.0393

CAS

175278-34-9

Similarity

N/A

ID: 87036

1,3,5-tris(bromomethyl)-2,4,6-trimethylbenzene

$$$$ Data

M. F.

C12H15Br3

Suppliers	Catalog Number
Sigma Aldrich	388467
Apollo Scientific	OR30276
A&J Pharmtech	AJA-O846

Database	Data ID
PubChem	89140

M. W.

398.9595

CAS

21988-87-4

Similarity

N/A

ID: 87037

4-ethylbenzohydrazide

$$$$ Data

M. F.

C9H12N2O

Suppliers	Catalog Number
Maybridge	TL00804
Apollo Scientific	OR30277
Enamine	EN300-17419

Database	Data ID
PubChem	314640

M. W.

164.20438

CAS

64328-55-8

Similarity

N/A

ID: 87038

2,3-dihydro-1H-indol-2-one

$$$$ Data More

M. F.

C8H7NO

Suppliers	Catalog Number
Sigma Aldrich	O9808 57260
MP Biomedicals	05201514
Alfa Aesar	A18764

Database	Data ID
Wikipedia	Oxindole
PubChem	321710

M. W.

133.14728

CAS

59-48-3

Similarity

N/A

ID: 87039

N-(2-acetamidophenyl)acetamide

$$$$ Data

M. F.

C10H12N2O2

Suppliers	Catalog Number
Apollo Scientific	OR30279

Database	Data ID
PubChem	74911

M. W.

192.21448

CAS

2050-85-3

Similarity

N/A

ID: 87040

N-(4,5-dichloro-2-acetamidophenyl)acetamide

$$$$ Data

M. F.

C10H10Cl2N2O2

Suppliers	Catalog Number
Apollo Scientific	OR30280

Database	Data ID
PubChem	2747579

M. W.

261.1046

CAS

23562-52-9

Similarity

N/A

ID: 87041

1-(4-nitrobenzenesulfonyl)piperidine

$$$$ Data

M. F.

C11H14N2O4S

Suppliers	Catalog Number
Alfa Aesar	H58739
Apollo Scientific	OR30281
A&J Pharmtech	AJA-O5747

Database	Data ID
PubChem	723624

M. W.

270.30486

CAS

64268-93-5

Similarity

N/A

ID: 87042

1-(4-isothiocyanatobenzenesulfonyl)piperidine

$$$$ Data

M. F.

C12H14N2O2S2

Suppliers	Catalog Number
Maybridge	TL00818
Apollo Scientific	OR30283

Database	Data ID
PubChem	23815

M. W.

282.38176

CAS

7356-55-0

Similarity

N/A

ID: 87043

4-(4-nitrobenzenesulfonyl)morpholine

$$$$ Data

M. F.

C10H12N2O5S

Suppliers	Catalog Number
Alfa Aesar	H58420
Apollo Scientific	OR30284
A&J Pharmtech	AJA-O9212

Database	Data ID
PubChem	236269

M. W.

272.27768

CAS

1024-30-2

Similarity

N/A

ID: 87044

1-(4-nitrobenzenesulfonyl)pyrrolidine

$$$$ Data

M. F.

C10H12N2O4S

Suppliers	Catalog Number
Apollo Scientific	OR30285

Database	Data ID
PubChem	723627

M. W.

256.27828

CAS

175278-37-2

Similarity

N/A

ID: 87045

N-(4-butylphenyl)acetamide

$$$$ Data

M. F.

C12H17NO

Suppliers	Catalog Number
Maybridge	TL00828
Apollo Scientific	OR30288

Database	Data ID
PubChem	77227

M. W.

191.26948

CAS

3663-20-5

Similarity

N/A

ID: 87046

N-(4-butyl-2-methylphenyl)acetamide

$$$$ Data

M. F.

C13H19NO

Suppliers	Catalog Number
Apollo Scientific	OR30289

Database	Data ID
PubChem	2747581

M. W.

205.29606

CAS

143360-00-3

Similarity

N/A

ID: 87047

(5-methylfuran-2-yl)methanol

$$$$ Data

M. F.

C6H8O2

Suppliers	Catalog Number
Apollo Scientific	OR3029
TRC	M305420

Database	Data ID
PubChem	520911

M. W.

112.12652

CAS

3857-25-8

Similarity

N/A

ID: 87048

4-butyl-1-iodo-2-methylbenzene

$$$$ Data

M. F.

C11H15I

Suppliers	Catalog Number
Apollo Scientific	OR30290

Database	Data ID
PubChem	2801501

M. W.

274.14127

CAS

175278-38-3

Similarity

N/A

ID: 87049

methyl 4-butylbenzoate

$$$$ Data

M. F.

C12H16O2

Suppliers	Catalog Number
Maybridge	TL00831
Apollo Scientific	OR30291

Database	Data ID
PubChem	88630

M. W.

192.25424

CAS

20651-69-8

Similarity

N/A

ID: 87050

hexabromo-1,3,5,2$l^{5},4$l^{5},6$l^{5}-triazatriphosphinine

$$$$ Data

M. F.

Br6N3P3

Suppliers	Catalog Number
Maybridge	TL00846
Apollo Scientific	OR30293

Database	Data ID
PubChem	123319

M. W.

614.365383

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