Chembase list of 866358 unique molecular structures

$$$$ Data

M. F.

C10H8O2

Suppliers	Catalog Number
Apollo Scientific	OR9083

Database	Data ID
PubChem	12356546

M. W.

160.16932

CAS

63285-86-9

Similarity

N/A

ID: 92452

cyclopent-2-en-1-one

$$$$ Data More

M. F.

C5H6O

Suppliers	Catalog Number
Sigma Aldrich	C112909
Alfa Aesar	B23408
Apollo Scientific	OR9084

Database	Data ID
Wikipedia	Cyclopentenone
PubChem	13588

M. W.

82.10054

CAS

930-30-3

Similarity

N/A

ID: 92453

2,6-dimethyloxan-4-one

$$$$ Data

M. F.

C7H12O2

Suppliers	Catalog Number
Apollo Scientific	OR9085
Enamine	EN300-118804
A&J Pharmtech	AJA-O9870

Database	Data ID
PubChem	70626

M. W.

128.16898

CAS

1073-79-6

Similarity

N/A

ID: 92454

2-[1-(hydroxymethyl)cyclopropyl]acetonitrile

$$$$ Data

M. F.

C6H9NO

Suppliers	Catalog Number
Apollo Scientific	OR9086
Enamine	EN300-92089

Database	Data ID
PubChem	9964076

M. W.

111.14176

CAS

152922-71-9

Similarity

N/A

ID: 92455

triphenylphosphane

$$$$ Data More

M. F.

C18H15P

Suppliers	Catalog Number
Sigma Aldrich	T1136 93090 93092 (more...)
MP Biomedicals	05209987
Alfa Aesar	A14089 L02502 14112

Database	Data ID
Wikipedia	Triphenylphosphine
PubChem	11776

M. W.

262.285461

CAS

603-35-0

Similarity

N/A

ID: 92456

1,4,7,10-tetraazacyclododecane

$$$$ Data More

M. F.

C8H20N4

Suppliers	Catalog Number
Sigma Aldrich	339652
Apollo Scientific	OR9089
TRC	C987745

Database	Data ID
Wikipedia	Cyclen
PubChem	64963

M. W.

172.2712

CAS

294-90-6

Similarity

N/A

ID: 92457

2-bromo-1-(4-chloro-3-methylphenyl)ethan-1-one

$$$$ Data

M. F.

C9H8BrClO

Suppliers	Catalog Number
Maybridge	BTB02944
Apollo Scientific	OR9091
A&J Pharmtech	AJA-O712

Database	Data ID
PubChem	592802

M. W.

247.51622

CAS

205178-80-9

Similarity

N/A

ID: 92458

2-ethenylquinoline

$$$$ Data

M. F.

C11H9N

Suppliers	Catalog Number
Apollo Scientific	OR9094
Bide Pharmatech	BD34910

Database	Data ID
PubChem	69875

M. W.

155.19586

CAS

772-03-2

Similarity

N/A

ID: 92459

8-methoxy-1,2,3,4-tetrahydronaphthalen-2-one

$$$$ Data

M. F.

C11H12O2

Suppliers	Catalog Number
Sigma Aldrich	535451
Apollo Scientific	OR9097
A&J Pharmtech	AJA-O17295

Database	Data ID
PubChem	4136021

M. W.

176.21178

CAS

5309-19-3

Similarity

N/A

ID: 92460

6-hydroxy-2H-chromen-2-one

$$$$ Data More

M. F.

C9H6O3

Suppliers	Catalog Number
Sigma Aldrich	642665
Apollo Scientific	OR9098
Bide Pharmatech	BD11539

Database	Data ID
PubChem	99477

M. W.

162.14214

CAS

6093-68-1

Similarity

N/A

ID: 92461

(2,2-diphenylethenyl)benzene

$$$$ Data More

M. F.

C20H16

Suppliers	Catalog Number
Sigma Aldrich	T82805
MP Biomedicals	05219566
Alfa Aesar	A13244

Database	Data ID
PubChem	6025

M. W.

256.34104

CAS

58-72-0

Similarity

N/A

ID: 92462

(2S,3S,4S,5R)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol hydrochloride

$$$$ Data

M. F.

C10H22ClNO4

Suppliers	Catalog Number
Apollo Scientific	OR9100T

Database	Data ID
PubChem	71299591

M. W.

255.73898

CAS

210110-90-0

Similarity

N/A

ID: 92463

6-methoxy-2H-chromen-2-one

$$$$ Data

M. F.

C10H8O3

Suppliers	Catalog Number
Apollo Scientific	OR9101

Database	Data ID
PubChem	11240776

M. W.

176.16872

CAS

17372-53-1

Similarity

N/A

ID: 92464

5-methylbenzene-1,3-dicarbonitrile

$$$$ Data

M. F.

C9H6N2

Suppliers	Catalog Number
Alfa Aesar	L12518
Apollo Scientific	OR9102

Database	Data ID
PubChem	2736100

M. W.

142.15734

CAS

39718-07-5

Similarity

N/A

ID: 92465

3-hydroxy-2H-chromen-2-one

$$$$ Data

M. F.

C9H6O3

Suppliers	Catalog Number
Sigma Aldrich	642673
Apollo Scientific	OR9103

Database	Data ID
PubChem	13650

M. W.

162.14214

CAS

939-19-5

Similarity

N/A

ID: 92466

but-3-en-1-yltrimethylsilane

$$$$ Data

M. F.

C7H16Si

Suppliers	Catalog Number
Apollo Scientific	OR9105

Database	Data ID
PubChem	262843

M. W.

128.28744

CAS

763-13-3

Similarity

N/A

ID: 92467

(butan-2-yl)({[(butan-2-yl)imino]methylidene})amine

$$$$ Data

M. F.

C9H18N2

Suppliers	Catalog Number
Apollo Scientific	OR9106

Database	Data ID
PubChem	12447458

M. W.

154.25262

CAS

66006-67-5

Similarity

N/A

ID: 92468

ethyl N-hydroxycarbamate

$$$$ Data

M. F.

C3H7NO3

Suppliers	Catalog Number
Sigma Aldrich	119474 56620
Apollo Scientific	OR9111
TRC	H991050

Database	Data ID
PubChem	11510

M. W.

105.09258

CAS

589-41-3

Similarity

N/A

ID: 92469

7-methyl-2-phenylimidazo[1,2-a]pyridine-3-carboxylic acid

$$$$ Data

M. F.

C15H12N2O2

Suppliers	Catalog Number
Apollo Scientific	OR9112

Database	Data ID
PubChem	2736929

M. W.

252.26798

CAS

Similarity

N/A

ID: 92470

tributyl(hexadecyl)phosphanium bromide

$$$$ Data More

M. F.

C28H60BrP

Suppliers	Catalog Number
Sigma Aldrich	276200 52353
MP Biomedicals	02150593
Alfa Aesar	L01335

Database	Data ID
PubChem	84716

M. W.

507.653761

CAS

14937-45-2

Similarity

N/A

ID: 92471

3-methylheptane

$$$$ Data More

M. F.

C8H18

Suppliers	Catalog Number
Sigma Aldrich	M47957 67130
MP Biomedicals	05212808
Alfa Aesar	L12006

Database	Data ID
Wikipedia	3-Methylheptane
PubChem	11519

M. W.

114.22852

CAS

589-81-1

Similarity

N/A

ID: 92472

3-(3-nitrophenyl)-1H-pyrazole

$$$$ Data

M. F.

C9H7N3O2

Suppliers	Catalog Number
Alfa Aesar	H32498
Apollo Scientific	OR9115
A&J Pharmtech	AJA-O39029

Database	Data ID
PubChem	2737070

M. W.

189.17078

CAS

59843-77-5

Similarity

N/A

ID: 92473

ethyl 5-chloro-2-phenylimidazo[1,2-a]pyridine-3-carboxylate

$$$$ Data

M. F.

C16H13ClN2O2

Suppliers	Catalog Number
Apollo Scientific	OR9116

Database	Data ID
PubChem	2736393

M. W.

300.73962

CAS

Similarity

N/A

ID: 92474

2-[3-(4-nitrophenyl)-1H-pyrazol-1-yl]acetic acid

$$$$ Data

M. F.

C11H9N3O4

Suppliers	Catalog Number
Apollo Scientific	OR9117

Database	Data ID
PubChem	2737072

M. W.

247.20686

CAS

Similarity

N/A

ID: 92475

nonanedihydrazide

$$$$ Data

M. F.

C9H20N4O2

Suppliers	Catalog Number
Apollo Scientific	OR9119

Database	Data ID
PubChem	77699

M. W.

216.2807

CAS

4080-95-9

Similarity

N/A

ID: 92476

N,N-dimethyl(potassiosulfanyl)carbothioamide

$$$$ Data

M. F.

C3H6KNS2

Suppliers	Catalog Number
Apollo Scientific	OR9120

Database	Data ID
PubChem	23662387

M. W.

159.31474

CAS

128-03-0

Similarity

N/A

ID: 92477

N,N-dimethyl(sodiosulfanyl)carbothioamide

$$$$ Data

M. F.

C3H6NNaS2

Suppliers	Catalog Number
Sigma Aldrich	71513
Apollo Scientific	OR9121

Database	Data ID
PubChem	560256

M. W.

143.20621

CAS

128-04-1

Similarity

N/A

ID: 92478

[bis(dimethylamino)methyl]dimethylamine

$$$$ Data

M. F.

C7H19N3

Suppliers	Catalog Number
Sigma Aldrich	221058
Apollo Scientific	OR9122

Database	Data ID
PubChem	79831

M. W.

145.24586

CAS

5762-56-1

Similarity

N/A

ID: 92479

[5-(thiophen-2-yl)-1,2-oxazol-3-yl]methanamine

$$$$ Data

M. F.

C8H8N2OS

Suppliers	Catalog Number
Maybridge	CC23113
Apollo Scientific	OR9125
Life Chemicals	F2162-0001

Database	Data ID
PubChem	23006270

M. W.

180.22692

CAS

852180-45-1

Similarity

N/A

ID: 92480

(dimethyl-1,3-oxazol-4-yl)methanamine

$$$$ Data

M. F.

C6H10N2O

Suppliers	Catalog Number
Maybridge	CC26813
Apollo Scientific	OR9127

Database	Data ID
PubChem	16658924

M. W.

126.1564

CAS

859850-62-7

Similarity

N/A

ID: 92481

(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methanamine

$$$$ Data

M. F.

C11H15NO

Suppliers	Catalog Number
Maybridge	CC27213
Apollo Scientific	OR9128

Database	Data ID
PubChem	18525713

M. W.

177.2429

CAS

868755-44-6

Similarity

N/A

ID: 92482

[3-(1H-1,2,4-triazol-1-yl)phenyl]methanamine

$$$$ Data

M. F.

C9H10N4

Suppliers	Catalog Number
Maybridge	CC38413
Apollo Scientific	OR9129
Enamine	EN300-80327

Database	Data ID
PubChem	11378789

M. W.

174.2025

CAS

741717-66-8

Similarity

N/A

ID: 92483

2-(1-benzofuran-3-yl)ethan-1-amine

$$$$ Data More

M. F.

C10H11NO

Suppliers	Catalog Number
Maybridge	CC40813
Apollo Scientific	OR9130
Bide Pharmatech	BD164156

Database	Data ID
PubChem	12420812

M. W.

161.20044

CAS

27404-31-5

Similarity

N/A

ID: 92484

(1-methyl-5-phenyl-1H-pyrazol-3-yl)methanamine

$$$$ Data

M. F.

C11H13N3

Suppliers	Catalog Number
Maybridge	CC46513
Apollo Scientific	OR9131

Database	Data ID
PubChem	18525794

M. W.

187.24102

CAS

869901-12-2

Similarity

N/A

ID: 92485

[4-(furan-2-yl)phenyl]methanamine

$$$$ Data

M. F.

C11H11NO

Suppliers	Catalog Number
Apollo Scientific	OR9132

Database	Data ID
PubChem	7537509

M. W.

173.21114

CAS

771573-27-4

Similarity

N/A

ID: 92486

methyl({[4-(pyridin-2-yl)phenyl]methyl})amine

$$$$ Data

M. F.

C13H14N2

Suppliers	Catalog Number
Maybridge	CC41546
Apollo Scientific	OR9134

Database	Data ID
PubChem	7537536

M. W.

198.26366

CAS

869901-08-6

Similarity

N/A

ID: 92487

methyl({[3-(piperidin-1-ylmethyl)phenyl]methyl})amine

$$$$ Data

M. F.

C14H22N2

Suppliers	Catalog Number
Maybridge	CC45246
Apollo Scientific	OR9135

Database	Data ID
PubChem	7537589

M. W.

218.33788

CAS

868755-58-2

Similarity

N/A

ID: 92488

methyl[(1-methyl-3-phenyl-1H-pyrazol-5-yl)methyl]amine

$$$$ Data

M. F.

C12H15N3

Suppliers	Catalog Number
Maybridge	CC46646
Apollo Scientific	OR9136

Database	Data ID
PubChem	18525797

M. W.

201.2676

CAS

864068-98-4

Similarity

N/A

ID: 92489

methyl({2H,3H-thieno[3,4-b][1,4]dioxin-5-ylmethyl})amine

$$$$ Data

M. F.

C8H11NO2S

Suppliers	Catalog Number
Maybridge	CC47846
Apollo Scientific	OR9137

Database	Data ID
PubChem	7537662

M. W.

185.24344

CAS

859851-03-9

Similarity

N/A

ID: 92490

methyl[(1-methyl-1H-indol-5-yl)methyl]amine

$$$$ Data

M. F.

C11H14N2

Suppliers	Catalog Number
Maybridge	CC41446
Apollo Scientific	OR9138

Database	Data ID
PubChem	18525753

M. W.

174.24226

CAS

709649-73-0

Similarity

N/A

ID: 92491

3-(1H-1,2,4-triazol-1-yl)aniline

$$$$ Data More

M. F.

C8H8N4

Suppliers	Catalog Number
ChemBridge	4030979
Maybridge	CC38414
Apollo Scientific	OR9139

Database	Data ID
PubChem	23503656

M. W.

160.17592

CAS

176032-78-3

Similarity

N/A

ID: 92492

5-methyl-2-phenyl-1,3-oxazole-4-carboxylic acid

$$$$ Data More

M. F.

C11H9NO3

Suppliers	Catalog Number
Maybridge	CC26701
Apollo Scientific	OR9143
Enamine	EN300-09149

Database	Data ID
PubChem	318533

M. W.

203.19406

CAS

18735-74-5

Similarity

N/A

ID: 92493

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

$$$$ Data

M. F.

C9H7N3O2

Suppliers	Catalog Number
Maybridge	CC38401
Apollo Scientific	OR9144
A&J Pharmtech	AJA-O9792

Database	Data ID
PubChem	22224944

M. W.

189.17078

CAS

167626-64-4

Similarity

N/A

ID: 92494

2-(1-benzofuran-3-yl)acetic acid

$$$$ Data

M. F.

C10H8O3

Suppliers	Catalog Number
Maybridge	CC40801
Apollo Scientific	OR9145
Bide Pharmatech	BD12757

Database	Data ID
PubChem	2762940

M. W.

176.16872

CAS

64175-51-5

Similarity

N/A

ID: 92495

3-(furan-2-yl)-1-methyl-1H-pyrazole-5-carboxylic acid

$$$$ Data

M. F.

C9H8N2O3

Suppliers	Catalog Number
Maybridge	CC47001
Apollo Scientific	OR9148
Life Chemicals	F1967-0159

Database	Data ID
PubChem	7537643

M. W.

192.17142

CAS

859851-00-6

Similarity

N/A

ID: 92496

5-methyl-2-phenyl-1,3-oxazole-4-carbonyl chloride

$$$$ Data

M. F.

C11H8ClNO2

Suppliers	Catalog Number
Maybridge	CC26702
Apollo Scientific	OR9150

Database	Data ID
PubChem	318530

M. W.

221.63972

CAS

51655-71-1

Similarity

N/A

ID: 92497

5-(furan-2-yl)-1-methyl-1H-pyrazole-3-carbonyl chloride

$$$$ Data

M. F.

C9H7ClN2O2

Suppliers	Catalog Number
Maybridge	CC46902
Apollo Scientific	OR9151

Database	Data ID
PubChem	18525800

M. W.

210.61708

CAS

876316-47-1

Similarity

N/A

ID: 92498

2-phenoxybenzoyl chloride

$$$$ Data

M. F.

C13H9ClO2

Suppliers	Catalog Number
Maybridge	CC49902
Apollo Scientific	OR9152

Database	Data ID
PubChem	11075303

M. W.

232.66236

CAS

40501-36-8

Similarity

N/A

ID: 92499

3-(1H-imidazol-1-ylmethyl)benzaldehyde

$$$$ Data

M. F.

C11H10N2O

Suppliers	Catalog Number
Maybridge	CC43204
Apollo Scientific	OR9153

Database	Data ID
PubChem	10397537

M. W.

186.2099

CAS

102432-05-3

Similarity

N/A

ID: 92500

4-(1H-imidazol-1-ylmethyl)benzaldehyde

$$$$ Data

M. F.

C11H10N2O

Suppliers	Catalog Number
Maybridge	CC43304
Apollo Scientific	OR9154

Database	Data ID
PubChem	11126983

M. W.

186.2099

CAS

102432-03-1

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