Chembase list of 866358 unique molecular structures

methyl 3-amino-6-chloro-5-(piperidin-1-yl)pyrazine-2-carboxylate

$$$$ Data

M. F.

C11H15ClN4O2

Suppliers	Catalog Number
Apollo Scientific	OR29160

Database	Data ID
PubChem	2797298

M. W.

270.7154

CAS

Similarity

N/A

ID: 86052

methyl 3-amino-6-chloro-5-(thiomorpholin-4-yl)pyrazine-2-carboxylate

$$$$ Data

M. F.

C10H13ClN4O2S

Suppliers	Catalog Number
Apollo Scientific	OR29161

Database	Data ID
PubChem	2797301

M. W.

288.75382

CAS

Similarity

N/A

ID: 86053

methyl 3-amino-6-chloro-5-[(prop-2-yn-1-yl)amino]pyrazine-2-carboxylate

$$$$ Data

M. F.

C9H9ClN4O2

Suppliers	Catalog Number
Apollo Scientific	OR29162

Database	Data ID
PubChem	2797304

M. W.

240.64636

CAS

Similarity

N/A

ID: 86054

methyl 3-amino-6-chloro-5-[(thiophen-2-ylmethyl)amino]pyrazine-2-carboxylate

$$$$ Data

M. F.

C11H11ClN4O2S

Suppliers	Catalog Number
Apollo Scientific	OR29163

Database	Data ID
PubChem	2797307

M. W.

298.74864

CAS

Similarity

N/A

ID: 86055

5-cyano-3,4-diphenylthiophene-2-carboxamide

$$$$ Data

M. F.

C18H12N2OS

Suppliers	Catalog Number
Maybridge	SEW02912
Apollo Scientific	OR29164

Database	Data ID
PubChem	2740149

M. W.

304.36568

CAS

70541-98-9

Similarity

N/A

ID: 86056

benzyl 3-amino-6-chloro-5-[(prop-2-en-1-yl)amino]pyrazine-2-carboxylate

$$$$ Data

M. F.

C15H15ClN4O2

Suppliers	Catalog Number
Apollo Scientific	OR29165

Database	Data ID
PubChem	2797315

M. W.

318.7582

CAS

Similarity

N/A

ID: 86057

triphenyl(prop-2-en-1-yl)phosphanium chloride

$$$$ Data More

M. F.

C21H20ClP

Suppliers	Catalog Number
Sigma Aldrich	333514
Alfa Aesar	A16012
Apollo Scientific	OR29166

Database	Data ID
PubChem	2734120

M. W.

338.810261

CAS

18480-23-4

Similarity

N/A

ID: 86058

(1,3-benzothiazol-2-ylmethylidene)amino 2-chloropyridine-3-carboxylate

$$$$ Data

M. F.

C14H8ClN3O2S

Suppliers	Catalog Number
Apollo Scientific	OR29167

Database	Data ID
PubChem	9582905

M. W.

317.75022

CAS

Similarity

N/A

ID: 86059

3-(4-formylphenoxymethyl)thiophene-2-carbonitrile

$$$$ Data

M. F.

C13H9NO2S

Suppliers	Catalog Number
Alfa Aesar	H50479
Apollo Scientific	OR29169

Database	Data ID
PubChem	2797328

M. W.

243.28106

CAS

256471-05-3

Similarity

N/A

ID: 86060

8-chloro-4H-thieno[3,2-c]chromene-2-carbaldehyde

$$$$ Data

M. F.

C12H7ClO2S

Suppliers	Catalog Number
Apollo Scientific	OR29170

Database	Data ID
PubChem	4078699

M. W.

250.70078

CAS

Similarity

N/A

ID: 86061

2-(4-chlorophenyl)-1H-indole-3-carbaldehyde

$$$$ Data

M. F.

C15H10ClNO

Suppliers	Catalog Number
Maybridge	SEW03034
Apollo Scientific	OR29171

Database	Data ID
PubChem	2797336

M. W.

255.699

CAS

1217-83-0

Similarity

N/A

ID: 86062

3-{8-chloro-4H-thieno[3,2-c]chromen-2-yl}-1-(2,4-dichlorophenyl)prop-2-en-1-one

$$$$ Data

M. F.

C20H11Cl3O2S

Suppliers	Catalog Number
Apollo Scientific	OR29172

Database	Data ID
PubChem	5712452

M. W.

421.72414

CAS

Similarity

N/A

ID: 86063

1-(4-chlorophenyl)-3-[1-(3,5-dichlorophenyl)-1H-pyrrol-2-yl]prop-2-en-1-one

$$$$ Data

M. F.

C19H12Cl3NO

Suppliers	Catalog Number
Apollo Scientific	OR29173

Database	Data ID
PubChem	5862488

M. W.

376.66368

CAS

Similarity

N/A

ID: 86064

2-{[(4-chlorophenyl)sulfanyl]methyl}-2-methyloxirane

$$$$ Data

M. F.

C10H11ClOS

Suppliers	Catalog Number
Apollo Scientific	OR29174

Database	Data ID
PubChem	2797369

M. W.

214.71174

CAS

Similarity

N/A

ID: 86065

3-(4-bromophenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one

$$$$ Data

M. F.

C15H11BrO2

Suppliers	Catalog Number
Apollo Scientific	OR29176

Database	Data ID
PubChem	5372941

M. W.

303.15064

CAS

Similarity

N/A

ID: 86066

6-phenyl-2H,3H-imidazo[2,1-b][1,3]thiazole-5-carbaldehyde

$$$$ Data

M. F.

C12H10N2OS

Suppliers	Catalog Number
Alfa Aesar	H50482
Apollo Scientific	OR29177

Database	Data ID
PubChem	329965

M. W.

230.2856

CAS

75224-64-5

Similarity

N/A

ID: 86067

tris(thiophen-2-yl)phosphane

$$$$ Data

M. F.

C12H9PS3

Suppliers	Catalog Number
Alfa Aesar	A13379
Apollo Scientific	OR29178

Database	Data ID
PubChem	90384

M. W.

280.368621

CAS

24171-89-9

Similarity

N/A

ID: 86068

1,3-bis(5-nitrothiophen-3-yl)prop-2-en-1-one

$$$$ Data

M. F.

C11H6N2O5S2

Suppliers	Catalog Number
Apollo Scientific	OR29179

Database	Data ID
PubChem	5775613

M. W.

310.30574

CAS

Similarity

N/A

ID: 86069

2-[(4-methoxyphenyl)methylidene]butanedioic acid

$$$$ Data

M. F.

C12H12O5

Suppliers	Catalog Number
Maybridge	SEW03196
Apollo Scientific	OR29180

Database	Data ID
PubChem	714268

M. W.

236.22068

CAS

889-10-1

Similarity

N/A

ID: 86070

2-(1-methylhydrazin-1-yl)quinoxaline

$$$$ Data

M. F.

C9H10N4

Suppliers	Catalog Number
Maybridge	SEW03284
Apollo Scientific	OR29181

Database	Data ID
PubChem	2797411

M. W.

174.2025

CAS

16621-55-9

Similarity

N/A

ID: 86071

2-hydrazinylquinoxaline

$$$$ Data

M. F.

C8H8N4

Suppliers	Catalog Number
Maybridge	SEW03287
Apollo Scientific	OR29182
Enamine	EN300-66293

Database	Data ID
PubChem	289847

M. W.

160.17592

CAS

61645-34-9

Similarity

N/A

ID: 86072

2-(4-methoxyphenyl)-4,4-dimethyl-4,5-dihydro-1,3-oxazole

$$$$ Data

M. F.

C12H15NO2

Suppliers	Catalog Number
Apollo Scientific	OR29183

Database	Data ID
PubChem	359337

M. W.

205.253

CAS

53416-46-9

Similarity

N/A

ID: 86073

(E)-(ethyl cyano(hydroxyimino)formate)

$$$$ Data More

M. F.

C5H6N2O3

Suppliers	Catalog Number
Sigma Aldrich	233412 55335
MP Biomedicals	05213159
Alfa Aesar	A12691

Database	Data ID
PubChem	6400537

M. W.

142.11274

CAS

3849-21-6

Similarity

N/A

ID: 86074

4-aminopyrimidine-5-carbonitrile

$$$$ Data More

M. F.

C5H4N4

Suppliers	Catalog Number
Sigma Aldrich	479969
Alfa Aesar	43627
Maybridge	SEW03364

Database	Data ID
PubChem	737208

M. W.

120.11206

CAS

16357-69-0

Similarity

N/A

ID: 86075

4-(hydroxyimino)-1,3-dimethyl-4,5-dihydro-1H-pyrazol-5-one

$$$$ Data

M. F.

C5H7N3O2

Suppliers	Catalog Number
Apollo Scientific	OR29188

Database	Data ID
PubChem	2797453

M. W.

141.12798

CAS

Similarity

N/A

ID: 86076

(1,3-dimethyl-5-oxo-4,5-dihydro-1H-pyrazol-4-ylidene)amino 5-chloro-1,3-dimethyl...

$$$$ Data

M. F.

C10H12ClN5O4S

Suppliers	Catalog Number
Apollo Scientific	OR29189

Database	Data ID
PubChem	5712471

M. W.

333.75138

CAS

Similarity

N/A

ID: 86077

5,5-dimethyl-7-oxo-3-oxa-11-thia-6$l^{5}-azatricyclo[6.3.0.0^{2,6}]undeca-1(8),2...

$$$$ Data

M. F.

C10H10ClNO2S

Suppliers	Catalog Number
Apollo Scientific	OR29191

Database	Data ID
PubChem	2797469

M. W.

243.7099

CAS

Similarity

N/A

ID: 86078

1,3-dimethyl-2-(thiophen-2-yl)imidazolidine

$$$$ Data

M. F.

C9H14N2S

Suppliers	Catalog Number
Apollo Scientific	OR29192

Database	Data ID
PubChem	2797481

M. W.

182.28586

CAS

Similarity

N/A

ID: 86079

3-nitro-1-benzofuran-5-ol

$$$$ Data

M. F.

C8H5NO4

Suppliers	Catalog Number
Maybridge	SEW03534
Apollo Scientific	OR29193
Enamine	EN300-107689

Database	Data ID
PubChem	2797494

M. W.

179.1296

CAS

126318-27-2

Similarity

N/A

ID: 86080

4-amino-2-(pyridin-4-yl)pyrimidine-5-carbonitrile

$$$$ Data

M. F.

C10H7N5

Suppliers	Catalog Number
Maybridge	SEW03610
Apollo Scientific	OR29194

Database	Data ID
PubChem	6710840

M. W.

197.19608

CAS

61310-40-5

Similarity

N/A

ID: 86081

6-bromo-8-(chloromethyl)-2,4-dihydro-1,3-benzodioxine

$$$$ Data

M. F.

C9H8BrClO2

Suppliers	Catalog Number
Apollo Scientific	OR29195

Database	Data ID
PubChem	2797508

M. W.

263.51562

CAS

129888-79-5

Similarity

N/A

ID: 86082

2,3,3-trichloro-N-(2-{[(6-nitro-2,4-dihydro-1,3-benzodioxin-8-yl)methyl]sulfanyl...

$$$$ Data

M. F.

C18H13Cl3N2O5S

Suppliers	Catalog Number
Apollo Scientific	OR29196

Database	Data ID
PubChem	2797511

M. W.

475.73022

CAS

Similarity

N/A

ID: 86083

5-(methylsulfanyl)thiophene-2-carbonitrile

$$$$ Data

M. F.

C6H5NS2

Suppliers	Catalog Number
Apollo Scientific	OR29197

Database	Data ID
PubChem	2797514

M. W.

155.2406

CAS

175205-78-4

Similarity

N/A

ID: 86084

5-(methylsulfanyl)thiophene-2-carboxylic acid

$$$$ Data

M. F.

C6H6O2S2

Suppliers	Catalog Number
Maybridge	SEW03638
Apollo Scientific	OR29198

Database	Data ID
PubChem	714372

M. W.

174.24064

CAS

20873-58-9

Similarity

N/A

ID: 86085

2-(thiophene-3-sulfonyl)acetonitrile

$$$$ Data

M. F.

C6H5NO2S2

Suppliers	Catalog Number
Apollo Scientific	OR29199

Database	Data ID
PubChem	2797519

M. W.

187.2394

CAS

175205-79-5

Similarity

N/A

ID: 86086

(4-chlorophenyl)(4-nitrophenyl)methanone

$$$$ Data

M. F.

C13H8ClNO3

Suppliers	Catalog Number
Apollo Scientific	OR2920

Database	Data ID
PubChem	347771

M. W.

261.66052

CAS

7497-60-1

Similarity

N/A

ID: 86087

2-{[3-(thiophen-3-yl)-1,2,4-oxadiazol-5-yl]methanesulfonyl}pyridin-1-ium-1-olate

$$$$ Data

M. F.

C12H9N3O4S2

Suppliers	Catalog Number
Apollo Scientific	OR29200

Database	Data ID
PubChem	2797525

M. W.

323.34756

CAS

Similarity

N/A

ID: 86088

3-oxo-2,3-dihydro-1-benzofuran-6-yl 2,3,3-trichloroprop-2-enoate

$$$$ Data

M. F.

C11H5Cl3O4

Suppliers	Catalog Number
Apollo Scientific	OR29202

Database	Data ID
PubChem	2797542

M. W.

307.514

CAS

Similarity

N/A

ID: 86089

1-(thiophen-2-yl)-3-(thiophen-3-yl)prop-2-en-1-one

$$$$ Data

M. F.

C11H8OS2

Suppliers	Catalog Number
Apollo Scientific	OR29203

Database	Data ID
PubChem	5467683

M. W.

220.31062

CAS

Similarity

N/A

ID: 86090

5-methanesulfonylthiophene-2-carboxylic acid

$$$$ Data

M. F.

C6H6O4S2

Suppliers	Catalog Number
Maybridge	SEW03813
Apollo Scientific	OR29205

Database	Data ID
PubChem	2740497

M. W.

206.23944

CAS

60166-86-1

Similarity

N/A

ID: 86091

3-(5-chlorothiophen-2-yl)-1-(4-methoxyphenyl)prop-2-en-1-one

$$$$ Data

M. F.

C14H11ClO2S

Suppliers	Catalog Number
Apollo Scientific	OR29207

Database	Data ID
PubChem	5712480

M. W.

278.75394

CAS

Similarity

N/A

ID: 86092

6,7-dichloro-8-(chloromethyl)-2,4-dihydro-1,3-benzodioxine

$$$$ Data

M. F.

C9H7Cl3O2

Suppliers	Catalog Number
Apollo Scientific	OR29208

Database	Data ID
PubChem	2797566

M. W.

253.50968

CAS

Similarity

N/A

ID: 86093

3-bromothiophene-2-carbonyl chloride

$$$$ Data

M. F.

C5H2BrClOS

Suppliers	Catalog Number
Apollo Scientific	OR29209

Database	Data ID
PubChem	2797569

M. W.

225.49078

CAS

25796-68-3

Similarity

N/A

ID: 86094

3-bromothiophene-2-carboxamide

$$$$ Data

M. F.

C5H4BrNOS

Suppliers	Catalog Number
Alfa Aesar	L16138
Maybridge	SEW03839
Apollo Scientific	OR29210

Database	Data ID
PubChem	605721

M. W.

206.06036

CAS

76371-66-9

Similarity

N/A

ID: 86095

2-chloro-4-methoxybenzonitrile

$$$$ Data

M. F.

C8H6ClNO

Suppliers	Catalog Number
Apollo Scientific	OR29211
Chemik	CHB27921
Bide Pharmatech	BD72994

Database	Data ID
PubChem	14710938

M. W.

167.59234

CAS

127666-99-3

Similarity

N/A

ID: 86096

2-({[2-(thiophen-3-yl)-1,3-thiazol-4-yl]methyl}sulfanyl)pyridine

$$$$ Data

M. F.

C13H10N2S3

Suppliers	Catalog Number
Apollo Scientific	OR29212

Database	Data ID
PubChem	2797576

M. W.

290.4269

CAS

Similarity

N/A

ID: 86097

3-(4-methoxyphenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one

$$$$ Data

M. F.

C15H14O2S

Suppliers	Catalog Number
Apollo Scientific	OR29213

Database	Data ID
PubChem	5712481

M. W.

258.33546

CAS

Similarity

N/A

ID: 86098

2,6-dichloro-N'-(2,6-dichloropyridine-4-carbonyl)pyridine-4-carbohydrazide

$$$$ Data

M. F.

C12H6Cl4N4O2

Suppliers	Catalog Number
Apollo Scientific	OR29214

Database	Data ID
PubChem	2797581

M. W.

380.01364

CAS

Similarity

N/A

ID: 86099

2-({[6-(ethoxycarbonyl)-2,4-dihydro-1,3-benzodioxin-8-yl]methyl}sulfanyl)pyridin...

$$$$ Data

M. F.

C17H17NO5S

Suppliers	Catalog Number
Apollo Scientific	OR29216

Database	Data ID
PubChem	627156

M. W.

347.38558

CAS

Similarity

N/A

ID: 86100

2-(4-methoxyphenyl)thiophene

$$$$ Data

M. F.

C11H10OS

Suppliers	Catalog Number
Apollo Scientific	OR29217

Database	Data ID
PubChem	2769425

M. W.

190.2615

CAS

42545-43-7

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