Chembase list of 866358 unique molecular structures

$$$$ Data

M. F.

C8H17N

Suppliers	Catalog Number
Life Chemicals	F2163-0027
Enamine	EN300-53979

Database	Data ID
PubChem	19703199

M. W.

127.22728

CAS

Similarity

N/A

ID: 117952

1,1,1-trifluoro-2-isocyanatoethane

$$$$ Data

M. F.

C3H2F3NO

Suppliers	Catalog Number
Life Chemicals	F2163-0028

Database	Data ID
PubChem	10678231

M. W.

125.0492896

CAS

Similarity

N/A

ID: 117953

6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid

$$$$ Data

M. F.

C6H6N2O4

Suppliers	Catalog Number
Life Chemicals	F2163-0029

Database	Data ID
PubChem	327176

M. W.

170.12284

CAS

Similarity

N/A

ID: 117954

(2-isocyanatoethyl)dimethylamine

$$$$ Data

M. F.

C5H10N2O

Suppliers	Catalog Number
Life Chemicals	F2163-0030
Enamine	EN300-99204
A&J Pharmtech	AJA-O16645

Database	Data ID
PubChem	22165916

M. W.

114.1457

CAS

Similarity

N/A

ID: 117955

5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylic acid

$$$$ Data More

M. F.

C4H4N2O3

Suppliers	Catalog Number
ChemBridge	4031886
Life Chemicals	F2164-0001
InterBioScreen	BB_SC-4251

Database	Data ID
PubChem	3084676

M. W.

128.08616

CAS

37832-55-6

Similarity

N/A

ID: 117956

4-(2-chlorophenyl)-3-methyl-1,2-oxazol-5-amine

$$$$ Data

M. F.

C10H9ClN2O

Suppliers	Catalog Number
Life Chemicals	F2164-0003
Enamine	EN300-41367

Database	Data ID
PubChem	16637323

M. W.

208.64426

CAS

924871-30-7

Similarity

N/A

ID: 117957

3-[1-(butan-2-yl)-3,5-dimethyl-1H-pyrazol-4-yl]-1H-pyrazole-5-carboxylic acid

$$$$ Data

M. F.

C13H18N4O2

Suppliers	Catalog Number
Life Chemicals	F2164-0005
InterBioScreen	BB_SC-4249
Enamine	EN300-41369

Database	Data ID
PubChem	16394905

M. W.

262.30762

CAS

Similarity

N/A

ID: 117958

4,6-dimethoxybenzene-1,3-disulfonyl dichloride

$$$$ Data

M. F.

C8H8Cl2O6S2

Suppliers	Catalog Number
Life Chemicals	F2164-0007
Enamine	EN300-129359

Database	Data ID
PubChem	13195833

M. W.

335.18152

CAS

80585-40-6

Similarity

N/A

ID: 117959

1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-1H-pyrazol-5-amine

$$$$ Data

M. F.

C10H13N5

Suppliers	Catalog Number
Life Chemicals	F2164-0008
InterBioScreen	BB_SC-8000
Enamine	EN300-02209

Database	Data ID
PubChem	2356866

M. W.

203.24372

CAS

Similarity

N/A

ID: 117960

3-(methoxymethyl)-4-phenyl-1H-pyrazol-5-amine

$$$$ Data

M. F.

C11H13N3O

Suppliers	Catalog Number
ChemBridge	7959273
Life Chemicals	F2164-0016
Enamine	EN300-41368

Database	Data ID
PubChem	6456680

M. W.

203.24042

CAS

895042-86-1

Similarity

N/A

ID: 117961

3-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}propanoic acid

$$$$ Data

M. F.

C14H19ClN2O2

Suppliers	Catalog Number
Life Chemicals	F2164-0018

Database	Data ID
PubChem	17571620

M. W.

282.76586

CAS

Similarity

N/A

ID: 117962

4-(2-fluorophenyl)-3-methyl-1H-pyrazol-5-amine

$$$$ Data

M. F.

C10H10FN3

Suppliers	Catalog Number
Life Chemicals	F2164-0023

Database	Data ID
PubChem	24219251

M. W.

191.2049032

CAS

Similarity

N/A

ID: 117963

3-(3-ethoxyphenyl)-1H-pyrazol-5-amine

$$$$ Data

M. F.

C11H13N3O

Suppliers	Catalog Number
Life Chemicals	F2164-0025

Database	Data ID
PubChem	3755211

M. W.

203.24042

CAS

Similarity

N/A

ID: 117964

5-tert-butyl-1-phenyl-1H-pyrazole-3-carboxylic acid

$$$$ Data

M. F.

C14H16N2O2

Suppliers	Catalog Number
Life Chemicals	F2164-0027
InterBioScreen	BB_SC-5327
Enamine	EN300-41512

Database	Data ID
PubChem	611222

M. W.

244.28904

CAS

Similarity

N/A

ID: 117965

3-methyl-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid

$$$$ Data

M. F.

C10H10O4

Suppliers	Catalog Number
Life Chemicals	F2165-0003
Enamine	EN300-14985

Database	Data ID
PubChem	4639352

M. W.

194.184

CAS

103204-87-1

Similarity

N/A

ID: 117966

1-(1,1-dioxo-1λ⁶-thiolan-3-yl)piperidine-4-carboxylic acid

$$$$ Data

M. F.

C10H17NO4S

Suppliers	Catalog Number
ChemBridge	4042919
Life Chemicals	F2165-0008

Database	Data ID
PubChem	16226756

M. W.

247.31128

CAS

1052541-78-2

Similarity

N/A

ID: 117967

2-(dimethylamino)-4-methyl-1,3-thiazole-5-carboxylic acid

$$$$ Data

M. F.

C7H10N2O2S

Suppliers	Catalog Number
Life Chemicals	F2165-0009
InterBioScreen	BB_SC-5257
Enamine	EN300-123160

Database	Data ID
PubChem	23509747

M. W.

186.2315

CAS

162650-62-6

Similarity

N/A

ID: 117968

4-methyl-2-(piperidin-1-yl)-1,3-thiazole-5-carboxylic acid

$$$$ Data

M. F.

C10H14N2O2S

Suppliers	Catalog Number
Life Chemicals	F2165-0010

Database	Data ID
PubChem	28690643

M. W.

226.29536

CAS

Similarity

N/A

ID: 117969

(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octane

$$$$ Data

M. F.

C6H11NO

Suppliers	Catalog Number
Life Chemicals	F2165-0032
Enamine	EN300-108201

Database	Data ID
PubChem	46831336

M. W.

113.15764

CAS

Similarity

N/A

ID: 117970

1-methyl-1H-1,2,3-triazole-4-carboxylic acid

$$$$ Data

M. F.

C4H5N3O2

Suppliers	Catalog Number
Life Chemicals	F2166-0002
A&J Pharmtech	AJA-O11999

Database	Data ID
PubChem	21766412

M. W.

127.1014

CAS

16681-71-3

Similarity

N/A

ID: 117971

5-acetamido-1-phenyl-1H-pyrazole-4-carboxylic acid

$$$$ Data

M. F.

C12H11N3O3

Suppliers	Catalog Number
Life Chemicals	F2166-0003

Database	Data ID
PubChem	44116822

M. W.

245.23404

CAS

51649-69-5

Similarity

N/A

ID: 117972

6-methoxy-1,3-benzothiazole-2-carbonitrile

$$$$ Data More

M. F.

C9H6N2OS

Suppliers	Catalog Number
Sigma Aldrich	C2902 261858
Alfa Aesar	H51082
Life Chemicals	F2167-0001

Database	Data ID
PubChem	342109

M. W.

190.22174

CAS

943-03-3

Similarity

N/A

ID: 117973

4-(chloromethyl)-1-methylpiperidine

$$$$ Data

M. F.

C7H14ClN

Suppliers	Catalog Number
ChemBridge	4044401
Life Chemicals	F2167-0015

Database	Data ID
PubChem	15015452

M. W.

147.64576

CAS

52694-51-6

Similarity

N/A

ID: 117974

tert-butyl 4-{1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazine-1-carboxylate

$$$$ Data

M. F.

C14H20N6O2

Suppliers	Catalog Number
Life Chemicals	F2167-0017

Database	Data ID
PubChem	11472214

M. W.

304.3476

CAS

Similarity

N/A

ID: 117975

1-{1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazine

$$$$ Data

M. F.

C9H12N6

Suppliers	Catalog Number
Life Chemicals	F2167-0018

Database	Data ID
PubChem	4371378

M. W.

204.23178

CAS

Similarity

N/A

ID: 117976

3-(3-chloro-4-fluorophenyl)propanoic acid

$$$$ Data

M. F.

C9H8ClFO2

Suppliers	Catalog Number
Alfa Aesar	H33592
Life Chemicals	F2167-0019

Database	Data ID
PubChem	3503171

M. W.

202.6100232

CAS

881190-93-8

Similarity

N/A

ID: 117977

3-methoxy-2-methyl-2H-indazole-6-carboxylic acid

$$$$ Data

M. F.

C10H10N2O3

Suppliers	Catalog Number
Life Chemicals	F2167-0022

Database	Data ID
PubChem	33679765

M. W.

206.198

CAS

Similarity

N/A

ID: 117978

cyclopentylmethanamine

$$$$ Data

M. F.

C6H13N

Suppliers	Catalog Number
ChemBridge	4018103
Life Chemicals	F2167-0028
A&J Pharmtech	AJA-O14709

Database	Data ID
PubChem	80153

M. W.

99.17412

CAS

58714-85-5

Similarity

N/A

ID: 117979

4-(piperazin-1-yl)-6-(pyrrolidin-1-yl)pyrimidine

$$$$ Data

M. F.

C12H19N5

Suppliers	Catalog Number
Life Chemicals	F2167-0033

Database	Data ID
PubChem	33679776

M. W.

233.31276

CAS

Similarity

N/A

ID: 117980

3-[5-bromo-2-(difluoromethoxy)phenyl]propanoic acid

$$$$ Data

M. F.

C10H9BrF2O3

Suppliers	Catalog Number
Life Chemicals	F2167-0035

Database	Data ID
PubChem	33679780

M. W.

295.0774664

CAS

Similarity

N/A

ID: 117981

1,2,3,4-tetrahydroisoquinoline-7-carbonitrile

$$$$ Data

M. F.

C10H10N2

Suppliers	Catalog Number
Life Chemicals	F2167-0036
A&J Pharmtech	AJA-O16896

Database	Data ID
PubChem	10176243

M. W.

158.1998

CAS

149355-52-2

Similarity

N/A

ID: 117982

methyl 6-amino-1H-indole-4-carboxylate

$$$$ Data

M. F.

C10H10N2O2

Suppliers	Catalog Number
Life Chemicals	F2167-0044
Bide Pharmatech	BD139217
A&J Pharmtech	AJA-O5428

Database	Data ID
PubChem	24727993

M. W.

190.1986

CAS

103956-00-9

Similarity

N/A

ID: 117983

3-bromo-2-nitrothiophene

$$$$ Data More

M. F.

C4H2BrNO2S

Suppliers	Catalog Number
Life Chemicals	F2167-0047
Enamine	EN300-36967
Bide Pharmatech	BD219833

Database	Data ID
PubChem	1201496

M. W.

208.03318

CAS

24430-27-1

Similarity

N/A

ID: 117984

tert-butyl 4-(2-nitrothiophen-3-yl)piperazine-1-carboxylate

$$$$ Data

M. F.

C13H19N3O4S

Suppliers	Catalog Number
Life Chemicals	F2167-0048

Database	Data ID
PubChem	33679792

M. W.

313.37266

CAS

Similarity

N/A

ID: 117985

1-benzyl-4-(2-nitrothiophen-3-yl)piperazine

$$$$ Data

M. F.

C15H17N3O2S

Suppliers	Catalog Number
Life Chemicals	F2167-0049

Database	Data ID
PubChem	33679795

M. W.

303.37938

CAS

Similarity

N/A

ID: 117986

1-(2-nitrothiophen-3-yl)piperazine

$$$$ Data

M. F.

C8H11N3O2S

Suppliers	Catalog Number
Life Chemicals	F2167-0050

Database	Data ID
PubChem	33679799

M. W.

213.25684

CAS

Similarity

N/A

ID: 117987

1-(5-methoxy-1-benzofuran-3-yl)ethan-1-amine

$$$$ Data

M. F.

C11H13NO2

Suppliers	Catalog Number
Life Chemicals	F2167-0052

Database	Data ID
PubChem	18947286

M. W.

191.22642

CAS

Similarity

N/A

ID: 117988

1-(5-methoxy-2-methyl-1-benzofuran-3-yl)ethan-1-amine

$$$$ Data

M. F.

C12H15NO2

Suppliers	Catalog Number
Life Chemicals	F2167-0053

Database	Data ID
PubChem	18947277

M. W.

205.253

CAS

Similarity

N/A

ID: 117989

1-aminopyrrolidin-2-one

$$$$ Data

M. F.

C4H8N2O

Suppliers	Catalog Number
Life Chemicals	F2167-0055
Enamine	EN300-124568

Database	Data ID
PubChem	12494974

M. W.

100.11912

CAS

20386-22-5

Similarity

N/A

ID: 117990

3-[3-(4-fluorophenoxy)phenyl]propanoic acid

$$$$ Data

M. F.

C15H13FO3

Suppliers	Catalog Number
Life Chemicals	F2167-0056

Database	Data ID
PubChem	33679803

M. W.

260.2603232

CAS

Similarity

N/A

ID: 117991

2-ethoxybenzene-1-sulfonyl chloride

$$$$ Data

M. F.

C8H9ClO3S

Suppliers	Catalog Number
Alfa Aesar	H34325
Life Chemicals	F2167-0062

Database	Data ID
PubChem	18944993

M. W.

220.67326

CAS

68800-33-9

Similarity

N/A

ID: 117992

[2-(dimethylamino)ethyl]hydrazine

$$$$ Data

M. F.

C4H13N3

Suppliers	Catalog Number
Life Chemicals	F2167-0065
Enamine	EN300-40799

Database	Data ID
PubChem	120552

M. W.

103.16612

CAS

Similarity

N/A

ID: 117993

6-bromo-2-methyl-2H-indazole-3-carboxylic acid

$$$$ Data

M. F.

C9H7BrN2O2

Suppliers	Catalog Number
Life Chemicals	F2167-0067

Database	Data ID
PubChem	44116823

M. W.

255.06808

CAS

1021859-33-5

Similarity

N/A

ID: 117994

N-(2,2,2-trifluoroethyl)pyridin-3-amine

$$$$ Data

M. F.

C7H7F3N2

Suppliers	Catalog Number
Life Chemicals	F2167-0068

Database	Data ID
PubChem	12702857

M. W.

176.1390896

CAS

77262-40-9

Similarity

N/A

ID: 117995

4-methoxy-N-(2,2,2-trifluoroethyl)aniline

$$$$ Data

M. F.

C9H10F3NO

Suppliers	Catalog Number
Life Chemicals	F2167-0069
InterBioScreen	BB_SC-9508

Database	Data ID
PubChem	28585897

M. W.

205.1770096

CAS

62158-95-6

Similarity

N/A

ID: 117996

(pyridin-2-ylmethyl)(2,2,2-trifluoroethyl)amine

$$$$ Data

M. F.

C8H9F3N2

Suppliers	Catalog Number
Life Chemicals	F2167-0070

Database	Data ID
PubChem	23077766

M. W.

190.1656696

CAS

Similarity

N/A

ID: 117997

1-(2,2,2-trifluoroethyl)piperazine

$$$$ Data More

M. F.

C6H11F3N2

Suppliers	Catalog Number
ChemBridge	4045549
Life Chemicals	F2167-0071
InterBioScreen	BB_SC-10764

Database	Data ID
PubChem	9533921

M. W.

168.1601496

CAS

13349-90-1

Similarity

N/A

ID: 117998

2-amino-2-(3-chlorophenyl)acetic acid

$$$$ Data More

M. F.

C8H8ClNO2

Suppliers	Catalog Number
Life Chemicals	F2167-0078
Enamine	EN300-70098
Bide Pharmatech	BD6297

Database	Data ID
PubChem	290730

M. W.

185.60762

CAS

7292-71-9

Similarity

N/A

ID: 117999

2-amino-2-(2-methylphenyl)acetic acid

$$$$ Data

M. F.

C9H11NO2

Suppliers	Catalog Number
Life Chemicals	F2167-0079
A&J Pharmtech	AJA-O34105

Database	Data ID
PubChem	2772353

M. W.

165.18914

CAS

129592-98-9

Similarity

N/A

ID: 118000

2-amino-2-(3-methylphenyl)acetic acid

$$$$ Data

M. F.

C9H11NO2

Suppliers	Catalog Number
Life Chemicals	F2167-0080
Enamine	EN300-75169
A&J Pharmtech	AJA-O34106

Database	Data ID
PubChem	4693797

M. W.

165.18914

CAS

187979-43-7

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