Chembase list of 866358 unique molecular structures

$$$$ Data

M. F.

C9H11Cl

Suppliers	Catalog Number
Alfa Aesar	L02810
Matrix Scientific	004068
Chemik	CHB08500

Database	Data ID
PubChem	69989

M. W.

154.63664

CAS

824-55-5

Similarity

N/A

ID: 8452

4-(chloromethyl)-1,2-dimethylbenzene

$$$$ Data More

M. F.

C9H11Cl

Suppliers	Catalog Number
Sigma Aldrich	D150606
Matrix Scientific	004069
Apollo Scientific	OR5034

Database	Data ID
PubChem	66018

M. W.

154.63664

CAS

102-46-5

Similarity

N/A

ID: 8453

2-(chloromethyl)-1,3-dimethylbenzene

$$$$ Data More

M. F.

C9H11Cl

Suppliers	Catalog Number
Matrix Scientific	004070
Apollo Scientific	OR2853
Chemik	CHB08600

Database	Data ID
PubChem	221154

M. W.

154.63664

CAS

5402-60-8

Similarity

N/A

ID: 8454

(3,5-dimethylphenyl)methanamine

$$$$ Data

M. F.

C9H13N

Suppliers	Catalog Number
Matrix Scientific	004072
Apollo Scientific	OR6321

Database	Data ID
PubChem	2736241

M. W.

135.20622

CAS

78710-55-1

Similarity

N/A

ID: 8455

(2,3-dimethylphenyl)methanamine

$$$$ Data More

M. F.

C9H13N

Suppliers	Catalog Number
Matrix Scientific	004073
Maybridge	TL00138
Apollo Scientific	OR30085

Database	Data ID
PubChem	2800811

M. W.

135.20622

CAS

51586-20-0

Similarity

N/A

ID: 8456

(2,4-dimethylphenyl)methanamine

$$$$ Data More

M. F.

C9H13N

Suppliers	Catalog Number
MP Biomedicals	05215654
Matrix Scientific	004074
Enamine	EN300-33146

Database	Data ID
PubChem	66761

M. W.

135.20622

CAS

94-48-4

Similarity

N/A

ID: 8457

(2,5-dimethylphenyl)methanamine

$$$$ Data

M. F.

C9H13N

Suppliers	Catalog Number
Matrix Scientific	004075
Apollo Scientific	OR70002

Database	Data ID
PubChem	66735

M. W.

135.20622

CAS

93-48-1

Similarity

N/A

ID: 8458

(3,4-dimethylphenyl)methanamine

$$$$ Data More

M. F.

C9H13N

Suppliers	Catalog Number
MP Biomedicals	05215057
Alfa Aesar	H50280
Matrix Scientific	004076

Database	Data ID
PubChem	66888

M. W.

135.20622

CAS

102-48-7

Similarity

N/A

ID: 8459

2,6-dimethylbenzene-1,4-diol

$$$$ Data

M. F.

C8H10O2

Suppliers	Catalog Number
Matrix Scientific	004077
Apollo Scientific	OR30634
Bide Pharmatech	BD68483

Database	Data ID
PubChem	69560

M. W.

138.1638

CAS

654-42-2

Similarity

N/A

ID: 8460

(dimethyl-1,2-oxazol-4-yl)boronic acid

$$$$ Data More

M. F.

C5H8BNO3

Suppliers	Catalog Number
Sigma Aldrich	720410
ChemBridge	3200973
Alfa Aesar	H26893

Database	Data ID
PubChem	2734346

M. W.

140.93292

CAS

16114-47-9

Similarity

N/A

ID: 8461

2,7-dimethylnaphthalene

$$$$ Data More

M. F.

C12H12

Suppliers	Catalog Number
Sigma Aldrich	279919
Alfa Aesar	B21704
Matrix Scientific	004079

Database	Data ID
PubChem	11396

M. W.

156.22368

CAS

582-16-1

Similarity

N/A

ID: 8462

2-(2,4-dimethylphenyl)ethan-1-amine

$$$$ Data

M. F.

C10H15N

Suppliers	Catalog Number
Matrix Scientific	004080
Enamine	EN300-55713
A&J Pharmtech	AJA-O6894

Database	Data ID
PubChem	414339

M. W.

149.2328

CAS

76935-60-9

Similarity

N/A

ID: 8463

2-(2,5-dimethylphenyl)ethan-1-amine

$$$$ Data

M. F.

C10H15N

Suppliers	Catalog Number
Matrix Scientific	004081

Database	Data ID
PubChem	211415

M. W.

149.2328

CAS

23068-44-2

Similarity

N/A

ID: 8464

2-(3,4-dimethylphenyl)ethan-1-amine

$$$$ Data

M. F.

C10H15N

Suppliers	Catalog Number
Matrix Scientific	004083
A&J Pharmtech	AJA-O6189

Database	Data ID
PubChem	410083

M. W.

149.2328

CAS

17283-14-6

Similarity

N/A

ID: 8465

2-isothiocyanato-1,4-dimethylbenzene

$$$$ Data

M. F.

C9H9NS

Suppliers	Catalog Number
Matrix Scientific	004084

Database	Data ID
PubChem	140499

M. W.

163.23946

CAS

19241-15-7

Similarity

N/A

ID: 8466

1-isothiocyanato-2,4-dimethylbenzene

$$$$ Data

M. F.

C9H9NS

Suppliers	Catalog Number
Matrix Scientific	004085
Maybridge	SB01620
Apollo Scientific	OR28861

Database	Data ID
PubChem	142386

M. W.

163.23946

CAS

39842-01-8

Similarity

N/A

ID: 8467

1-isothiocyanato-2,3-dimethylbenzene

$$$$ Data

M. F.

C9H9NS

Suppliers	Catalog Number
Matrix Scientific	004086

Database	Data ID
PubChem	137068

M. W.

163.23946

CAS

1539-20-4

Similarity

N/A

ID: 8468

4-isothiocyanato-1,2-dimethylbenzene

$$$$ Data

M. F.

C9H9NS

Suppliers	Catalog Number
MP Biomedicals	05203354
Matrix Scientific	004087

Database	Data ID
PubChem	140500

M. W.

163.23946

CAS

19241-17-9

Similarity

N/A

ID: 8469

2-isothiocyanato-1,3-dimethylbenzene

$$$$ Data

M. F.

C9H9NS

Suppliers	Catalog Number
Matrix Scientific	004088

Database	Data ID
PubChem	87976

M. W.

163.23946

CAS

19241-16-8

Similarity

N/A

ID: 8470

1-(trimethylsilyl)-1H-imidazole

$$$$ Data More

M. F.

C6H12N2Si

Suppliers	Catalog Number
Sigma Aldrich	153583 92751 394874
MP Biomedicals	02152172
Alfa Aesar	A12512

Database	Data ID
PubChem	28925

M. W.

140.25838

CAS

18156-74-6

Similarity

N/A

ID: 8471

3,3-dimethyloxolane-2,5-dione

$$$$ Data More

M. F.

C6H8O3

Suppliers	Catalog Number
Sigma Aldrich	357693
Matrix Scientific	004095
Enamine	EN300-78055

Database	Data ID
PubChem	87067

M. W.

128.12592

CAS

17347-61-4

Similarity

N/A

ID: 8472

2,4-dimethyl-1,3-thiazole

$$$$ Data More

M. F.

C5H7NS

Suppliers	Catalog Number
Sigma Aldrich	W503401
MP Biomedicals	05208765
Alfa Aesar	A13604

Database	Data ID
PubChem	10934

M. W.

113.18078

CAS

541-58-2

Similarity

N/A

ID: 8473

4,5-dimethyl-1,3-thiazole

$$$$ Data More

M. F.

C5H7NS

Suppliers	Catalog Number
Sigma Aldrich	W327409 219177
Alfa Aesar	A10785
Matrix Scientific	004098

Database	Data ID
PubChem	62510

M. W.

113.18078

CAS

3581-91-7

Similarity

N/A

ID: 8474

1-[4-(methylsulfanyl)phenoxy]-2-nitro-4-(trifluoromethyl)benzene

$$$$ Data

M. F.

C14H10F3NO3S

Suppliers	Catalog Number
Matrix Scientific	004099
Apollo Scientific	PC5144

Database	Data ID
PubChem	2775523

M. W.

329.2943096

CAS

56191-23-2

Similarity

N/A

ID: 8475

2,6-dimethylbenzene-1-thiol

$$$$ Data

M. F.

C8H10S

Suppliers	Catalog Number
Sigma Aldrich	W366609 306940
Alfa Aesar	A13286
Matrix Scientific	004100

Database	Data ID
PubChem	61045

M. W.

138.23

CAS

118-72-9

Similarity

N/A

ID: 8476

2,5-dimethylbenzene-1-thiol

$$$$ Data More

M. F.

C8H10S

Suppliers	Catalog Number
Sigma Aldrich	446661 275468
Alfa Aesar	B24164
Matrix Scientific	004101

Database	Data ID
PubChem	77615

M. W.

138.23

CAS

4001-61-0

Similarity

N/A

ID: 8477

3,5-dimethylbenzene-1-thiol

$$$$ Data More

M. F.

C8H10S

Suppliers	Catalog Number
Sigma Aldrich	522929
Alfa Aesar	L08403
Matrix Scientific	004102

Database	Data ID
PubChem	117548

M. W.

138.23

CAS

38360-81-5

Similarity

N/A

ID: 8478

2,5-dimethylthiophene

$$$$ Data More

M. F.

C6H8S

Suppliers	Catalog Number
Sigma Aldrich	W515507 D188603
Alfa Aesar	A10869
Matrix Scientific	004103

Database	Data ID
PubChem	12514

M. W.

112.19272

CAS

638-02-8

Similarity

N/A

ID: 8479

2,4-dimethylbenzene-1-thiol

$$$$ Data More

M. F.

C8H10S

Suppliers	Catalog Number
Sigma Aldrich	275441
Alfa Aesar	B23161
Matrix Scientific	004104

Database	Data ID
PubChem	83617

M. W.

138.23

CAS

13616-82-5

Similarity

N/A

ID: 8480

(2E)-hept-2-enoic acid

$$$$ Data

M. F.

C7H12O2

Suppliers	Catalog Number
Matrix Scientific	004108

Database	Data ID
PubChem	5282709

M. W.

128.16898

CAS

18999-28-5

Similarity

N/A

ID: 8481

pent-4-enoic acid

$$$$ Data More

M. F.

C5H8O2

Suppliers	Catalog Number
Sigma Aldrich	W284300 245925 05950
MP Biomedicals	02156103
Alfa Aesar	A13991

Database	Data ID
PubChem	61138

M. W.

100.11582

CAS

591-80-0

Similarity

N/A

ID: 8482

2-chloropyridine-3-carbonitrile

$$$$ Data More

M. F.

C6H3ClN2

Suppliers	Catalog Number
Sigma Aldrich	535338
Alfa Aesar	A14818
Matrix Scientific	004113

Database	Data ID
PubChem	81079

M. W.

138.55442

CAS

6602-54-6

Similarity

N/A

ID: 8483

iodoethene

$$$$ Data

M. F.

C2H3I

Suppliers	Catalog Number
MP Biomedicals	05219932
Alfa Aesar	L12656
Matrix Scientific	004116

Database	Data ID
PubChem	68976

M. W.

153.94969

CAS

593-66-8

Similarity

N/A

ID: 8484

3-iodopyridine

$$$$ Data More

M. F.

C5H4IN

Suppliers	Catalog Number
Sigma Aldrich	539368
Alfa Aesar	B23225
Matrix Scientific	004119

Database	Data ID
PubChem	70714

M. W.

204.99643

CAS

1120-90-7

Similarity

N/A

ID: 8485

methyl 4,4,4-trifluoro-3-oxobutanoate

$$$$ Data More

M. F.

C5H5F3O3

Suppliers	Catalog Number
Alfa Aesar	L10140
Matrix Scientific	004126
Apollo Scientific	PC5165

Database	Data ID
PubChem	550266

M. W.

170.0866096

CAS

488711-09-7

Similarity

N/A

ID: 8486

phenyl 2,2,2-trifluoroacetate

$$$$ Data More

M. F.

C8H5F3O2

Suppliers	Catalog Number
Sigma Aldrich	413062
Alfa Aesar	B21304
Matrix Scientific	004128

Database	Data ID
PubChem	68143

M. W.

190.1193096

CAS

500-73-2

Similarity

N/A

ID: 8487

methyl 2,3,3-trifluoroprop-2-enoate

$$$$ Data

M. F.

C4H3F3O2

Suppliers	Catalog Number
Matrix Scientific	004129
Apollo Scientific	PC4032

Database	Data ID
PubChem	2775704

M. W.

140.0606296

CAS

392-41-6

Similarity

N/A

ID: 8488

silver(1+) ion trifluoromethanesulfonate

$$$$ Data More

M. F.

CAgF3O3S

Suppliers	Catalog Number
Sigma Aldrich	483346 176435 85325
MP Biomedicals	02157026 05225932
Alfa Aesar	88722

Database	Data ID
Wikipedia	Silver_trifluoromethanesulfonate
PubChem	76223

M. W.

256.9373096

CAS

2923-28-6

Similarity

N/A

ID: 8489

methyl trifluoromethanesulfonate

$$$$ Data More

M. F.

C2H3F3O3S

Suppliers	Catalog Number
Sigma Aldrich	164283 18503 91736
Matrix Scientific	004145
Apollo Scientific	PC5170

Database	Data ID
Wikipedia	Methyl_trifluoromethansulfonate
PubChem	9526

M. W.

164.1036296

CAS

333-27-7

Similarity

N/A

ID: 8490

[(trifluoromethyl)sulfanyl]benzene

$$$$ Data More

M. F.

C7H5F3S

Suppliers	Catalog Number
Sigma Aldrich	511196
Alfa Aesar	L10114
Matrix Scientific	004146

Database	Data ID
PubChem	68011

M. W.

178.1748096

CAS

456-56-4

Similarity

N/A

ID: 8491

1-(bromodifluoromethyl)cyclohex-1-ene

$$$$ Data

M. F.

C7H9BrF2

Suppliers	Catalog Number
Matrix Scientific	004148
Apollo Scientific	PC1393CE

Database	Data ID
PubChem	2736285

M. W.

211.0471664

CAS

117711-60-1

Similarity

N/A

ID: 8492

trichloro(3,3,3-trifluoropropyl)silane

$$$$ Data More

M. F.

C3H4Cl3F3Si

Suppliers	Catalog Number
Sigma Aldrich	452807
Alfa Aesar	L16670
Matrix Scientific	004151

Database	Data ID
PubChem	68963

M. W.

231.5035696

CAS

592-09-6

Similarity

N/A

ID: 8493

(3,3,3-trifluoropropyl)benzene

$$$$ Data

M. F.

C9H9F3

Suppliers	Catalog Number
Matrix Scientific	004155 071469
Apollo Scientific	PC7820ET

Database	Data ID
PubChem	193330

M. W.

174.1629696

CAS

1579-80-2

Similarity

N/A

ID: 8494

methyl 3,3,3-trifluoro-2-oxopropanoate

$$$$ Data More

M. F.

C4H3F3O3

Suppliers	Catalog Number
Sigma Aldrich	510246
Alfa Aesar	B21589
Matrix Scientific	004156

Database	Data ID
PubChem	2734931

M. W.

156.0600296

CAS

13089-11-7

Similarity

N/A

ID: 8495

(phenoxathiin-4-yl)boronic acid

$$$$ Data More

M. F.

C12H9BO3S

Suppliers	Catalog Number
ChemBridge	3200983
Matrix Scientific	004158
Apollo Scientific	OR5866

Database	Data ID
PubChem	2734376

M. W.

244.07406

CAS

100124-07-0

Similarity

N/A

ID: 8496

3-bromoaniline

$$$$ Data More

M. F.

C6H6BrN

Suppliers	Catalog Number
Sigma Aldrich	180025 16210
MP Biomedicals	05205372
Alfa Aesar	A13665

Database	Data ID
PubChem	11562

M. W.

172.02254

CAS

591-19-5

Similarity

N/A

ID: 8497

6-bromo-2-methylquinoline

$$$$ Data More

M. F.

C10H8BrN

Suppliers	Catalog Number
Sigma Aldrich	649279
Alfa Aesar	H27447
Matrix Scientific	004171

Database	Data ID
PubChem	522885

M. W.

222.08122

CAS

877-42-9

Similarity

N/A

ID: 8498

3-(2-chlorophenyl)prop-2-enoic acid

$$$$ Data More

M. F.

C9H7ClO2

Suppliers	Catalog Number
MP Biomedicals	05207649
Alfa Aesar	L01606
Matrix Scientific	004176

Database	Data ID
PubChem	700642

M. W.

182.60368

CAS

3752-25-8

Similarity

N/A

ID: 8499

3-(4-chlorophenyl)prop-2-enoic acid

$$$$ Data More

M. F.

C9H7ClO2

Suppliers	Catalog Number
Sigma Aldrich	C31600
MP Biomedicals	05205663
Alfa Aesar	A15304

Database	Data ID
PubChem	637797

M. W.

182.60368

CAS

1615-02-7

Similarity

N/A

ID: 8500

(2E)-3-(4-fluorophenyl)prop-2-enoic acid

$$$$ Data More

M. F.

C9H7FO2

Suppliers	Catalog Number
Sigma Aldrich	222720
ChemBridge	3005240
Alfa Aesar	A16707

Database	Data ID
PubChem	1530234

M. W.

166.1490832

CAS

14290-86-9

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