Chembase list of 866358 unique molecular structures

1-ethyl-5-iodo-2-methyl-4-nitro-1H-imidazole

$$$$ Data

M. F.

C6H8IN3O2

Suppliers	Catalog Number
Maybridge	BTB10272
Apollo Scientific	OR22083

Database	Data ID
PubChem	2775242

M. W.

281.05109

CAS

35681-66-4

Similarity

N/A

ID: 79602

1-[2-(ethanesulfonyl)ethyl]-5-iodo-2-methyl-4-nitro-1H-imidazole

$$$$ Data

M. F.

C8H12IN3O4S

Suppliers	Catalog Number
Apollo Scientific	OR22084

Database	Data ID
PubChem	2775243

M. W.

373.16805

CAS

154475-33-9

Similarity

N/A

ID: 79603

oct-2-ynoic acid

$$$$ Data

M. F.

C8H12O2

Suppliers	Catalog Number
Alfa Aesar	B21957
Apollo Scientific	OR22085

Database	Data ID
PubChem	21872

M. W.

140.17968

CAS

5663-96-7

Similarity

N/A

ID: 79604

methyl 5-acetyl-2-hydroxybenzoate

$$$$ Data More

M. F.

C10H10O4

Suppliers	Catalog Number
Sigma Aldrich	390208
Alfa Aesar	A10215
Apollo Scientific	OR22086

Database	Data ID
PubChem	85444

M. W.

194.184

CAS

16475-90-4

Similarity

N/A

ID: 79605

3,5-di-tert-butylcyclohexa-3,5-diene-1,2-dione

$$$$ Data More

M. F.

C14H20O2

Suppliers	Catalog Number
Sigma Aldrich	157457
Alfa Aesar	L00169
Maybridge	BTB10297

Database	Data ID
PubChem	76915

M. W.

220.3074

CAS

3383-21-9

Similarity

N/A

ID: 79606

3,5-di-tert-butylbenzene-1,2-diol

$$$$ Data

M. F.

C14H22O2

Suppliers	Catalog Number
Sigma Aldrich	D45800
MP Biomedicals	05205134
Apollo Scientific	OR22089

Database	Data ID
PubChem	66099

M. W.

222.32328

CAS

1020-31-1

Similarity

N/A

ID: 79607

(2,4-dichlorophenyl)hydrazine hydrochloride

$$$$ Data More

M. F.

C6H7Cl3N2

Suppliers	Catalog Number
Sigma Aldrich	152803 36218
Alfa Aesar	A10943
Maybridge	BTB07732

Database	Data ID
PubChem	2723905

M. W.

213.49218

CAS

5446-18-4

Similarity

N/A

ID: 79608

4,6-di-tert-butylbenzene-1,3-diol

$$$$ Data

M. F.

C14H22O2

Suppliers	Catalog Number
Sigma Aldrich	66733
Apollo Scientific	OR22090

Database	Data ID
PubChem	79337

M. W.

222.32328

CAS

5374-06-1

Similarity

N/A

ID: 79609

diphenylcycloprop-2-en-1-one

$$$$ Data More

M. F.

C15H10O

Suppliers	Catalog Number
Sigma Aldrich	177377 42910
MP Biomedicals	02159523
Alfa Aesar	B21954

Database	Data ID
PubChem	65057

M. W.

206.2393

CAS

886-38-4

Similarity

N/A

ID: 79610

eth-1-ene-1,1,2,2-tetracarbonitrile

$$$$ Data More

M. F.

C6N4

Suppliers	Catalog Number
Sigma Aldrich	T8809 87120
MP Biomedicals	05219182
Alfa Aesar	A13945

Database	Data ID
Wikipedia	Tetracyanoethylene
PubChem	12635

M. W.

128.091

CAS

670-54-2

Similarity

N/A

ID: 79611

ethyl 9H-xanthene-9-carboxylate

$$$$ Data

M. F.

C16H14O3

Suppliers	Catalog Number
Alfa Aesar	A17095
Maybridge	BTB10308
Apollo Scientific	OR22093

Database	Data ID
PubChem	235688

M. W.

254.28056

CAS

7401-03-8

Similarity

N/A

ID: 79612

6-methyl-5-nitroquinoline

$$$$ Data More

M. F.

C10H8N2O2

Suppliers	Catalog Number
Sigma Aldrich	683485
Alfa Aesar	L00807
Maybridge	BTB10313

Database	Data ID
PubChem	90009

M. W.

188.18272

CAS

23141-61-9

Similarity

N/A

ID: 79613

4-(ethylamino)benzoic acid

$$$$ Data

M. F.

C9H11NO2

Suppliers	Catalog Number
Maybridge	BTB10315
Apollo Scientific	OR22095
Chemik	CHB48106

Database	Data ID
PubChem	2775249

M. W.

165.18914

CAS

7409-09-8

Similarity

N/A

ID: 79614

3,5-di-tert-butyl-4-hydroxybenzoic acid

$$$$ Data

M. F.

C15H22O3

Suppliers	Catalog Number
Sigma Aldrich	143472 34712
Alfa Aesar	A16880
Apollo Scientific	OR22096

Database	Data ID
PubChem	15007

M. W.

250.33338

CAS

1421-49-4

Similarity

N/A

ID: 79615

4-ethylbenzoyl chloride

$$$$ Data More

M. F.

C9H9ClO

Suppliers	Catalog Number
Sigma Aldrich	283509
Alfa Aesar	A11698
Maybridge	BTB10319

Database	Data ID
PubChem	85368

M. W.

168.62016

CAS

16331-45-6

Similarity

N/A

ID: 79616

1-(4-hydroxyphenyl)butan-1-one

$$$$ Data

M. F.

C10H12O2

Suppliers	Catalog Number
Apollo Scientific	OR22098
Bide Pharmatech	BD40098

Database	Data ID
PubChem	66092

M. W.

164.20108

CAS

1009-11-6

Similarity

N/A

ID: 79617

2-benzoyl-4-tert-butylphenol

$$$$ Data

M. F.

C17H18O2

Suppliers	Catalog Number
Apollo Scientific	OR22099

Database	Data ID
PubChem	517837

M. W.

254.32362

CAS

10425-05-5

Similarity

N/A

ID: 79618

(2,6-dihydroxyphenyl)boronic acid

$$$$ Data

M. F.

C6H7BO4

Suppliers	Catalog Number
Apollo Scientific	OR2210

Database	Data ID
PubChem	44118844

M. W.

153.92838

CAS

848409-34-7

Similarity

N/A

ID: 79619

4-butylphenol

$$$$ Data

M. F.

C10H14O

Suppliers	Catalog Number
Alfa Aesar	A12812
Apollo Scientific	OR22100
Enamine	EN300-113954

Database	Data ID
PubChem	15420

M. W.

150.21756

CAS

1638-22-8

Similarity

N/A

ID: 79620

(2S)-5-oxooxolane-2-carboxylic acid

$$$$ Data More

M. F.

C5H6O4

Suppliers	Catalog Number
Sigma Aldrich	301469 75947
Maybridge	BTB10340
Apollo Scientific	OR22101

Database	Data ID
PubChem	636468

M. W.

130.09874

CAS

21461-84-7

Similarity

N/A

ID: 79621

[bis(thiophen-2-yl)methylidene]amino 2-chloropyridine-3-carboxylate

$$$$ Data

M. F.

C15H9ClN2O2S2

Suppliers	Catalog Number
Apollo Scientific	OR22102

Database	Data ID
PubChem	2775252

M. W.

348.82716

CAS

Similarity

N/A

ID: 79622

{1,7,7-trimethylbicyclo[2.2.1]heptan-2-ylidene}amino 2-chloropyridine-3-carboxyl...

$$$$ Data

M. F.

C16H19ClN2O2

Suppliers	Catalog Number
Apollo Scientific	OR22103

Database	Data ID
PubChem	5708558

M. W.

306.78726

CAS

Similarity

N/A

ID: 79623

N,N-bis(2-chloroprop-2-en-1-yl)-4-methylbenzene-1-sulfonamide

$$$$ Data

M. F.

C13H15Cl2NO2S

Suppliers	Catalog Number
Apollo Scientific	OR22104

Database	Data ID
PubChem	2775255

M. W.

320.2347

CAS

Similarity

N/A

ID: 79624

phenyl(pyridin-2-yl)methanamine hydrochloride

$$$$ Data

M. F.

C12H13ClN2

Suppliers	Catalog Number
Apollo Scientific	OR22105
Enamine	EN300-110454

Database	Data ID
PubChem	2775257

M. W.

220.69802

CAS

59575-91-6

Similarity

N/A

ID: 79625

2-benzyl-4,6-dichloropyrimidine

$$$$ Data

M. F.

C11H8Cl2N2

Suppliers	Catalog Number
Maybridge	BTB10370
Apollo Scientific	OR22106

Database	Data ID
PubChem	2775259

M. W.

239.10062

CAS

3740-82-7

Similarity

N/A

ID: 79626

4-benzyl-1-bromoisoquinolin-3-amine

$$$$ Data

M. F.

C16H13BrN2

Suppliers	Catalog Number
Maybridge	BTB10372
Apollo Scientific	OR22108

Database	Data ID
PubChem	682544

M. W.

313.19182

CAS

13130-81-9

Similarity

N/A

ID: 79627

4-benzyl 2-ethyl 3-(2-ethoxy-2-oxoethyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate

$$$$ Data

M. F.

C20H23NO6

Suppliers	Catalog Number
Apollo Scientific	OR22109

Database	Data ID
PubChem	2775261

M. W.

373.39972

CAS

52887-35-1

Similarity

N/A

ID: 79628

2-benzyl 4-tert-butyl 3-(3-methoxy-3-oxopropyl)-5-methyl-1H-pyrrole-2,4-dicarbox...

$$$$ Data

M. F.

C22H27NO6

Suppliers	Catalog Number
Maybridge	BTB10374
Apollo Scientific	OR22110

Database	Data ID
PubChem	2775262

M. W.

401.45288

CAS

53365-80-3

Similarity

N/A

ID: 79629

methylidenecyclododecane

$$$$ Data

M. F.

C13H24

Suppliers	Catalog Number
Apollo Scientific	OR22111

Database	Data ID
PubChem	2775264

M. W.

180.32966

CAS

32400-07-0

Similarity

N/A

ID: 79630

(2-chloro-5-nitrophenyl)methyl 9H-xanthene-9-carboxylate

$$$$ Data

M. F.

C21H14ClNO5

Suppliers	Catalog Number
Apollo Scientific	OR22112

Database	Data ID
PubChem	2775265

M. W.

395.79256

CAS

Similarity

N/A

ID: 79631

pyrrolidine-2-thione

$$$$ Data

M. F.

C4H7NS

Suppliers	Catalog Number
Alfa Aesar	L09374
Apollo Scientific	OR22113
Enamine	EN300-97179

Database	Data ID
PubChem	2775267

M. W.

101.17008

CAS

2295-35-4

Similarity

N/A

ID: 79632

2-(5-chloro-2-nitrophenyl)acetonitrile

$$$$ Data

M. F.

C8H5ClN2O2

Suppliers	Catalog Number
Apollo Scientific	OR22114
A&J Pharmtech	AJA-O39037

Database	Data ID
PubChem	2775268

M. W.

196.5905

CAS

72301-65-6

Similarity

N/A

ID: 79633

10,13-dioxa-4,6-diazatricyclo[7.4.0.0^{3,7}]trideca-1(9),2,4,7-tetraene-5-thiol

$$$$ Data

M. F.

C9H8N2O2S

Suppliers	Catalog Number
Apollo Scientific	OR22115
InterBioScreen	BB_SC-4870

Database	Data ID
PubChem	2775269

M. W.

208.23702

CAS

81864-47-3

Similarity

N/A

ID: 79634

3-hydroxy-4-iodobenzaldehyde

$$$$ Data More

M. F.

C7H5IO2

Suppliers	Catalog Number
Maybridge	BTB10430
Apollo Scientific	OR22116
Chemik	CHB18534

Database	Data ID
PubChem	2775270

M. W.

248.01787

CAS

135242-71-6

Similarity

N/A

ID: 79635

7-benzoyl-3,4-dihydro-2H-1,5-benzodioxepine

$$$$ Data

M. F.

C16H14O3

Suppliers	Catalog Number
Apollo Scientific	OR22117

Database	Data ID
PubChem	725817

M. W.

254.28056

CAS

147644-07-3

Similarity

N/A

ID: 79636

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethan-1-one

$$$$ Data

M. F.

C11H12O3

Suppliers	Catalog Number
Alfa Aesar	H27040
Apollo Scientific	OR22118
InterBioScreen	BB_NC-2417

Database	Data ID
PubChem	2775272

M. W.

192.21118

CAS

22776-09-6

Similarity

N/A

ID: 79637

1,1-dichloro-3-(chloromethyl)-2,2-dimethylcyclopropane

$$$$ Data

M. F.

C6H9Cl3

Suppliers	Catalog Number
Apollo Scientific	OR22119

Database	Data ID
PubChem	2775273

M. W.

187.49466

CAS

Similarity

N/A

ID: 79638

2,6-dibromoaniline

$$$$ Data More

M. F.

C6H5Br2N

Suppliers	Catalog Number
Sigma Aldrich	D38804 33925
Alfa Aesar	L01285
Apollo Scientific	OR2212

Database	Data ID
PubChem	69098

M. W.

250.9186

CAS

608-30-0

Similarity

N/A

ID: 79639

5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

$$$$ Data More

M. F.

C6H6N4O

Suppliers	Catalog Number
Sigma Aldrich	177679
MP Biomedicals	05203621
Alfa Aesar	A18438

Database	Data ID
PubChem	75629

M. W.

150.13804

CAS

112801-35-1

Similarity

N/A

ID: 79640

2,6-bis(hydroxymethyl)-4-methylphenol

$$$$ Data More

M. F.

C9H12O3

Suppliers	Catalog Number
Sigma Aldrich	227528
MP Biomedicals	02150943
Alfa Aesar	A17369

Database	Data ID
PubChem	7039

M. W.

168.18978

CAS

91-04-3

Similarity

N/A

ID: 79641

7-pentyl-9H-fluoren-2-ol

$$$$ Data

M. F.

C18H20O

Suppliers	Catalog Number
Apollo Scientific	OR22125

Database	Data ID
PubChem	2775279

M. W.

252.3508

CAS

Similarity

N/A

ID: 79642

1-tert-butyl-3-[1-(3-tert-butylphenyl)-1-oxo-1$l^{5},2-diazen-2-yl]benzene

$$$$ Data

M. F.

C20H26N2O

Suppliers	Catalog Number
Apollo Scientific	OR22126

Database	Data ID
PubChem	2775280

M. W.

310.43324

CAS

Similarity

N/A

ID: 79643

2-bromo-4,6-dinitroaniline

$$$$ Data More

M. F.

C6H4BrN3O4

Suppliers	Catalog Number
Sigma Aldrich	113964
MP Biomedicals	05222618
Alfa Aesar	B22905

Database	Data ID
PubChem	15752

M. W.

262.01766

CAS

1817-73-8

Similarity

N/A

ID: 79644

4,5-dimethyl-2-phenyl-1,3-oxazole

$$$$ Data

M. F.

C11H11NO

Suppliers	Catalog Number
Apollo Scientific	OR22129

Database	Data ID
PubChem	2775283

M. W.

173.21114

CAS

Similarity

N/A

ID: 79645

1,3-dibromo-2-nitrobenzene

$$$$ Data

M. F.

C6H3Br2NO2

Suppliers	Catalog Number
Apollo Scientific	OR2213

Database	Data ID
PubChem	12623237

M. W.

280.90152

CAS

13402-32-9

Similarity

N/A

ID: 79646

2-chloro-3-hydroxypentanoic acid

$$$$ Data

M. F.

C5H9ClO3

Suppliers	Catalog Number
Apollo Scientific	OR22130

Database	Data ID
PubChem	2775284

M. W.

152.57616

CAS

Similarity

N/A

ID: 79647

1,5-diphenylpenta-2,4-dien-1-one

$$$$ Data

M. F.

C17H14O

Suppliers	Catalog Number
Alfa Aesar	A15114
Apollo Scientific	OR22131

Database	Data ID
PubChem	1549519

M. W.

234.29246

CAS

614-57-3

Similarity

N/A

ID: 79648

bromo[4-(bromotriphenyl-$l^{5}-phosphanyl)butyl]triphenyl-$l^{5}-phosphane

$$$$ Data

M. F.

C40H38Br2P2

Suppliers	Catalog Number
Apollo Scientific	OR22132

Database	Data ID
PubChem	2775287

M. W.

740.485242

CAS

Similarity

N/A

ID: 79649

bromo[3-(bromotriphenyl-$l^{5}-phosphanyl)propyl]triphenyl-$l^{5}-phosphane

$$$$ Data

M. F.

C39H36Br2P2

Suppliers	Catalog Number
Apollo Scientific	OR22133

Database	Data ID
PubChem	2775289

M. W.

726.458662

CAS

Similarity

N/A

ID: 79650

{[2-(diphenylphosphoroso)ethyl](phenyl)phosphoroso}benzene

$$$$ Data

M. F.

C26H24O2P2

Suppliers	Catalog Number
Apollo Scientific	OR22134

Database	Data ID
PubChem	259102

M. W.

430.415082

CAS

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