Chembase list of 866358 unique molecular structures

1-(4-chlorophenyl)-3-(2-chloropyridin-3-yl)urea

$$$$ Data

M. F.

C12H9Cl2N3O

Suppliers	Catalog Number
Apollo Scientific	OR30080

Database	Data ID
PubChem	727780

M. W.

282.12536

CAS

Similarity

N/A

ID: 86902

N-(2-chloropyridin-3-yl)benzenesulfonamide

$$$$ Data

M. F.

C11H9ClN2O2S

Suppliers	Catalog Number
Apollo Scientific	OR30081

Database	Data ID
PubChem	737321

M. W.

268.71936

CAS

Similarity

N/A

ID: 86903

3-chloro-5,5-dimethylcyclohex-2-en-1-one

$$$$ Data

M. F.

C8H11ClO

Suppliers	Catalog Number
Alfa Aesar	A10728
Apollo Scientific	OR30087
InterBioScreen	BB_SC-5978

Database	Data ID
PubChem	140243

M. W.

158.62534

CAS

17530-69-7

Similarity

N/A

ID: 86904

4-(4-methylphenyl)-4-oxobutanoic acid

$$$$ Data More

M. F.

C11H12O3

Suppliers	Catalog Number
Sigma Aldrich	442941
Alfa Aesar	A10290
Apollo Scientific	OR30088

Database	Data ID
PubChem	244162

M. W.

192.21118

CAS

4619-20-9

Similarity

N/A

ID: 86905

1-bromo-4-methylhex-3-ene

$$$$ Data

M. F.

C7H13Br

Suppliers	Catalog Number
Alfa Aesar	L19407
Apollo Scientific	OR3009

Database	Data ID
PubChem	12466020

M. W.

177.08212

CAS

19198-88-0

Similarity

N/A

ID: 86906

2,4-dichloro-1-iodobenzene

$$$$ Data More

M. F.

C6H3Cl2I

Suppliers	Catalog Number
Sigma Aldrich	283533
Alfa Aesar	B20683
Maybridge	TL00185

Database	Data ID
PubChem	96864

M. W.

272.89849

CAS

29898-32-6

Similarity

N/A

ID: 86907

2,4-dimethoxybenzonitrile

$$$$ Data More

M. F.

C9H9NO2

Suppliers	Catalog Number
Sigma Aldrich	154415
Alfa Aesar	B24621
Apollo Scientific	OR30096

Database	Data ID
PubChem	77750

M. W.

163.17326

CAS

4107-65-7

Similarity

N/A

ID: 86908

(2,6-dimethoxyphenyl)methanamine

$$$$ Data

M. F.

C9H13NO2

Suppliers	Catalog Number
Alfa Aesar	L12604
Apollo Scientific	OR30097

Database	Data ID
PubChem	2800872

M. W.

167.20502

CAS

20781-22-0

Similarity

N/A

ID: 86909

methyl 3-methylbenzoate

$$$$ Data More

M. F.

C9H10O2

Suppliers	Catalog Number
Sigma Aldrich	89920 260886
Alfa Aesar	A10893
Maybridge	TL00192

Database	Data ID
PubChem	7435

M. W.

150.1745

CAS

99-36-5

Similarity

N/A

ID: 86910

1,1,4,4-tetramethyl-1,2,3,4-tetrahydronaphthalene

$$$$ Data

M. F.

C14H20

Suppliers	Catalog Number
Maybridge	TL00201
Apollo Scientific	OR30099
A&J Pharmtech	AJA-O3681 AJA-O2051

Database	Data ID
PubChem	81186

M. W.

188.3086

CAS

6683-46-1

Similarity

N/A

ID: 86911

2,2-dimethylpropanamide

$$$$ Data More

M. F.

C5H11NO

Suppliers	Catalog Number
Sigma Aldrich	T71609
Alfa Aesar	A11319
Maybridge	TL00202

Database	Data ID
Wikipedia	Pivalamide
PubChem	12957

M. W.

101.14694

CAS

754-10-9

Similarity

N/A

ID: 86912

1,1,4,4,5,5,8,8-octamethyl-1,2,3,4,5,6,7,8-octahydroanthracene

$$$$ Data

M. F.

C22H34

Suppliers	Catalog Number
Maybridge	TL00204
Apollo Scientific	OR30101

Database	Data ID
PubChem	227657

M. W.

298.50536

CAS

22306-30-5

Similarity

N/A

ID: 86913

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

$$$$ Data

M. F.

C16H22O

Suppliers	Catalog Number
Maybridge	TL00212
Apollo Scientific	OR30103
A&J Pharmtech	AJA-O2001

Database	Data ID
PubChem	2747562

M. W.

230.34528

CAS

17610-21-8

Similarity

N/A

ID: 86914

6-(chloromethyl)-1,1,4,4-tetramethyl-1,2,3,4-tetrahydronaphthalene

$$$$ Data

M. F.

C15H21Cl

Suppliers	Catalog Number
Maybridge	TL00213
Apollo Scientific	OR30104

Database	Data ID
PubChem	2800891

M. W.

236.78024

CAS

163117-71-3

Similarity

N/A

ID: 86915

4-iodobenzene-1-sulfonyl chloride

$$$$ Data More

M. F.

C6H4ClIO2S

Suppliers	Catalog Number
Sigma Aldrich	222941
MP Biomedicals	02151349
Alfa Aesar	B24416

Database	Data ID
PubChem	7399

M. W.

302.51723

CAS

98-61-3

Similarity

N/A

ID: 86916

2,3-dimethylbenzoyl chloride

$$$$ Data

M. F.

C9H9ClO

Suppliers	Catalog Number
Alfa Aesar	H25873
Apollo Scientific	OR30107

Database	Data ID
PubChem	2800899

M. W.

168.62016

CAS

21900-46-9

Similarity

N/A

ID: 86917

6-amino-4-imino-4H-1,3,5-thiadiazine-2-thiol

$$$$ Data

M. F.

C3H4N4S2

Suppliers	Catalog Number
Apollo Scientific	OR30108

Database	Data ID
PubChem	2747563

M. W.

160.22066

CAS

6087-35-0

Similarity

N/A

ID: 86918

6-amino-1,3,5-triazine-2,4-dithiol

$$$$ Data

M. F.

C3H4N4S2

Suppliers	Catalog Number
Alfa Aesar	B20510
Maybridge	TL00238
Apollo Scientific	OR30109

Database	Data ID
PubChem	2747564

M. W.

160.22066

CAS

2770-75-4

Similarity

N/A

ID: 86919

2-chloro-N-methylaniline

$$$$ Data More

M. F.

C7H8ClN

Suppliers	Catalog Number
Sigma Aldrich	532207
Alfa Aesar	A14343
Maybridge	TL00240

Database	Data ID
PubChem	136736

M. W.

141.59812

CAS

932-32-1

Similarity

N/A

ID: 86920

(2-isothiocyanatoethyl)benzene

$$$$ Data More

M. F.

C9H9NS

Suppliers	Catalog Number
Sigma Aldrich	253731 W401404 77972
MP Biomedicals	05203786
Alfa Aesar	A15123

Database	Data ID
Wikipedia	Phenethyl_isothiocyanate
PubChem	16741

M. W.

163.23946

CAS

2257-09-2

Similarity

N/A

ID: 86921

3,4-dimethylbenzaldehyde

$$$$ Data More

M. F.

C9H10O

Suppliers	Catalog Number
Sigma Aldrich	493856
Alfa Aesar	A15388
Apollo Scientific	OR30113

Database	Data ID
PubChem	22278

M. W.

134.1751

CAS

5973-71-7

Similarity

N/A

ID: 86922

3,4-dichloro-N-methylaniline

$$$$ Data

M. F.

C7H7Cl2N

Suppliers	Catalog Number
Sigma Aldrich	569267
Alfa Aesar	L10631
Apollo Scientific	OR30114

Database	Data ID
PubChem	2800931

M. W.

176.04318

CAS

40750-59-2

Similarity

N/A

ID: 86923

2,4-dichloro-N-methylaniline

$$$$ Data More

M. F.

C7H7Cl2N

Suppliers	Catalog Number
Sigma Aldrich	630950
Maybridge	TL00245
Apollo Scientific	OR30115

Database	Data ID
PubChem	2800935

M. W.

176.04318

CAS

35113-88-3

Similarity

N/A

ID: 86924

1-ethyl-2-iodo-3-methylbenzene

$$$$ Data

M. F.

C9H11I

Suppliers	Catalog Number
Alfa Aesar	A10839
Apollo Scientific	OR30116

Database	Data ID
PubChem	2734195

M. W.

246.08811

CAS

175277-95-9

Similarity

N/A

ID: 86925

3-chloro-N-methylaniline

$$$$ Data More

M. F.

C7H8ClN

Suppliers	Catalog Number
Sigma Aldrich	532215
ChemBridge	3020438
Alfa Aesar	A12418

Database	Data ID
PubChem	138900

M. W.

141.59812

CAS

7006-52-2

Similarity

N/A

ID: 86926

2-ethyl-6-methylbenzonitrile

$$$$ Data

M. F.

C10H11N

Suppliers	Catalog Number
Apollo Scientific	OR30118

Database	Data ID
PubChem	5075406

M. W.

145.20104

CAS

95881-22-4

Similarity

N/A

ID: 86927

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

$$$$ Data

M. F.

C11H9ClN2O2

Suppliers	Catalog Number
Apollo Scientific	OR3012

Database	Data ID
PubChem	2735801

M. W.

236.65436

CAS

Similarity

N/A

ID: 86928

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

$$$$ Data

M. F.

C8H6Cl2N2O3

Suppliers	Catalog Number
Sigma Aldrich	641715
Apollo Scientific	OR30120

Database	Data ID
PubChem	226498

M. W.

249.05084

CAS

5462-30-6

Similarity

N/A

ID: 86929

2-propylphenol

$$$$ Data

M. F.

C9H12O

Suppliers	Catalog Number
Sigma Aldrich	P53608 W352209
Alfa Aesar	A11088
Apollo Scientific	OR30121

Database	Data ID
PubChem	12570

M. W.

136.19098

CAS

644-35-9

Similarity

N/A

ID: 86930

1,5-dichloro-2-iodo-3-methylbenzene

$$$$ Data

M. F.

C7H5Cl2I

Suppliers	Catalog Number
Alfa Aesar	A11452
Apollo Scientific	OR30123

Database	Data ID
PubChem	2800962

M. W.

286.92507

CAS

175277-97-1

Similarity

N/A

ID: 86931

2,4-dichloro-6-methylbenzonitrile

$$$$ Data

M. F.

C8H5Cl2N

Suppliers	Catalog Number
Alfa Aesar	L16372
Apollo Scientific	OR30124

Database	Data ID
PubChem	2800965

M. W.

186.038

CAS

175277-98-2

Similarity

N/A

ID: 86932

3-(morpholin-4-yl)phenol

$$$$ Data

M. F.

C10H13NO2

Suppliers	Catalog Number
Alfa Aesar	A15707
Maybridge	TL00276
Apollo Scientific	OR30125

Database	Data ID
PubChem	141343

M. W.

179.21572

CAS

27292-49-5

Similarity

N/A

ID: 86933

(2,4-dichloro-6-methylphenyl)methanamine

$$$$ Data

M. F.

C8H9Cl2N

Suppliers	Catalog Number
Alfa Aesar	L16108
Maybridge	TL00278
Apollo Scientific	OR30126

Database	Data ID
PubChem	2800971

M. W.

190.06976

CAS

150517-76-3

Similarity

N/A

ID: 86934

furan-2-carbonitrile

$$$$ Data More

M. F.

C5H3NO

Suppliers	Catalog Number
Sigma Aldrich	159573
Alfa Aesar	A12214
Maybridge	TL00286

Database	Data ID
Wikipedia	2-Furonitrile
PubChem	69245

M. W.

93.08342

CAS

617-90-3

Similarity

N/A

ID: 86935

2,3-dimethylbenzamide

$$$$ Data

M. F.

C9H11NO

Suppliers	Catalog Number
Alfa Aesar	A13585
Maybridge	TL00288
Apollo Scientific	OR30132

Database	Data ID
PubChem	2800987

M. W.

149.18974

CAS

5580-34-7

Similarity

N/A

ID: 86936

2,4,6-trimethylbenzonitrile

$$$$ Data

M. F.

C10H11N

Suppliers	Catalog Number
Alfa Aesar	A11882
Apollo Scientific	OR30133

Database	Data ID
PubChem	137649

M. W.

145.20104

CAS

2571-52-0

Similarity

N/A

ID: 86937

methyl thiophene-2-carboxylate

$$$$ Data

M. F.

C6H6O2S

Suppliers	Catalog Number
Alfa Aesar	A12677
Apollo Scientific	OR30134
Bide Pharmatech	BD3552

Database	Data ID
PubChem	79340

M. W.

142.17564

CAS

5380-42-7

Similarity

N/A

ID: 86938

methyl 3-amino-4-methoxybenzoate

$$$$ Data More

M. F.

C9H11NO3

Suppliers	Catalog Number
Sigma Aldrich	683736
Alfa Aesar	A12052
Maybridge	TL00302

Database	Data ID
PubChem	2734814

M. W.

181.18854

CAS

24812-90-6

Similarity

N/A

ID: 86939

methyl 3-iodo-4-methoxybenzoate

$$$$ Data More

M. F.

C9H9IO3

Suppliers	Catalog Number
Sigma Aldrich	532568
Alfa Aesar	A10549
Maybridge	TL00305

Database	Data ID
PubChem	316980

M. W.

292.07043

CAS

35387-93-0

Similarity

N/A

ID: 86940

methyl 3-cyano-4-methoxybenzoate

$$$$ Data More

M. F.

C10H9NO3

Suppliers	Catalog Number
Alfa Aesar	L11107
Maybridge	TL00306
Apollo Scientific	OR30137

Database	Data ID
PubChem	2801011

M. W.

191.18336

CAS

25978-74-9

Similarity

N/A

ID: 86941

benzene-1,3-disulfonyl dichloride

$$$$ Data More

M. F.

C6H4Cl2O4S2

Suppliers	Catalog Number
Sigma Aldrich	444642 12575
Alfa Aesar	B24044
Maybridge	TL00307

Database	Data ID
PubChem	96240

M. W.

275.12956

CAS

585-47-7

Similarity

N/A

ID: 86942

1,1-bis(methylsulfanyl)-2-nitroethene

$$$$ Data More

M. F.

C4H7NO2S2

Suppliers	Catalog Number
Sigma Aldrich	279706 15097
Alfa Aesar	A11789
Maybridge	TL00308

Database	Data ID
PubChem	83623

M. W.

165.23388

CAS

13623-94-4

Similarity

N/A

ID: 86943

1,3-diethyl 2-(4-methoxyphenyl)propanedioate

$$$$ Data

M. F.

C14H18O5

Suppliers	Catalog Number
Apollo Scientific	OR3014

Database	Data ID
PubChem	2785178

M. W.

266.28972

CAS

Similarity

N/A

ID: 86944

3,4-dimethylbenzamide

$$$$ Data

M. F.

C9H11NO

Suppliers	Catalog Number
Alfa Aesar	A11995
Apollo Scientific	OR30143

Database	Data ID
PubChem	21755

M. W.

149.18974

CAS

5580-33-6

Similarity

N/A

ID: 86945

3,4-dimethylbenzoyl chloride

$$$$ Data

M. F.

C9H9ClO

Suppliers	Catalog Number
Maybridge	TL00321
Apollo Scientific	OR30144

Database	Data ID
PubChem	2758535

M. W.

168.62016

CAS

21900-23-2

Similarity

N/A

ID: 86946

1-isothiocyanato-4-methoxybenzene

$$$$ Data

M. F.

C8H7NOS

Suppliers	Catalog Number
Maybridge	TL00326
Apollo Scientific	OR30146

Database	Data ID
PubChem	75293

M. W.

165.21228

CAS

2284-20-0

Similarity

N/A

ID: 86947

1-isothiocyanato-3-methoxybenzene

$$$$ Data More

M. F.

C8H7NOS

Suppliers	Catalog Number
Sigma Aldrich	475955
Alfa Aesar	A15090
Maybridge	TL00330

Database	Data ID
PubChem	137832

M. W.

165.21228

CAS

3125-64-2

Similarity

N/A

ID: 86948

5-acetylthiophene-2-carbonitrile

$$$$ Data More

M. F.

C7H5NOS

Suppliers	Catalog Number
Alfa Aesar	A12765
Maybridge	TL00354
Apollo Scientific	OR30150

Database	Data ID
PubChem	2747565

M. W.

151.1857

CAS

88653-55-8

Similarity

N/A

ID: 86949

methyl 4-aminobenzoate hydrochloride

$$$$ Data

M. F.

C8H10ClNO2

Suppliers	Catalog Number
Apollo Scientific	OR30151

Database	Data ID
PubChem	113217

M. W.

187.6235

CAS

63450-84-0

Similarity

N/A

ID: 86950

4-phenyl-5-sulfanyl-3H-1,2-dithiole-3-thione

$$$$ Data

M. F.

C9H6S4

Suppliers	Catalog Number
Apollo Scientific	OR30153

Database	Data ID
PubChem	2801099

M. W.

242.40394

CAS

16101-90-9

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