Chembase list of 866358 unique molecular structures

$$$$ Data

M. F.

C5H9NO

Suppliers	Catalog Number
Sigma Aldrich	B95736 20070
InterBioScreen	BB_SC-6541

Database	Data ID
PubChem	8110

M. W.

99.13106

CAS

111-36-4

Similarity

N/A

ID: 123302

isothiocyanatocyclohexane

$$$$ Data

M. F.

C7H11NS

Suppliers	Catalog Number
InterBioScreen	BB_SC-6543

Database	Data ID
PubChem	14289

M. W.

141.23394

CAS

Similarity

N/A

ID: 123303

2H-1,3-dioxol-2-one

$$$$ Data

M. F.

C3H2O3

Suppliers	Catalog Number
Sigma Aldrich	V2607 94965
Alfa Aesar	41400
InterBioScreen	BB_SC-6550

Database	Data ID
PubChem	13385

M. W.

86.04618

CAS

872-36-6

Similarity

N/A

ID: 123304

1,2-dichloro-4-isocyanatobenzene

$$$$ Data

M. F.

C7H3Cl2NO

Suppliers	Catalog Number
InterBioScreen	BB_SC-6561
Chemik	CHB68381

Database	Data ID
Wikipedia	3,4-Dichlorphenylisocyanate
PubChem	7607

M. W.

188.01082

CAS

102-36-3

Similarity

N/A

ID: 123305

imidazolidine-2-thione

$$$$ Data

M. F.

C3H6N2S

Suppliers	Catalog Number
Sigma Aldrich	I504 45531 03940
InterBioScreen	BB_SC-6569

Database	Data ID
Wikipedia	Ethylene_thiourea
PubChem	2723650

M. W.

102.15814

CAS

96-45-7

Similarity

N/A

ID: 123306

3-methylbutane-1-thiol

$$$$ Data More

M. F.

C5H12S

Suppliers	Catalog Number
Sigma Aldrich	W385808 115924
Alfa Aesar	L09661
InterBioScreen	BB_SC-6570

Database	Data ID
PubChem	10925

M. W.

104.21378

CAS

541-31-1

Similarity

N/A

ID: 123307

3-cyclopentylpropanoyl chloride

$$$$ Data More

M. F.

C8H13ClO

Suppliers	Catalog Number
Sigma Aldrich	268593
Alfa Aesar	A17715
InterBioScreen	BB_SC-6571

Database	Data ID
PubChem	66039

M. W.

160.64122

CAS

104-97-2

Similarity

N/A

ID: 123308

sodium (benzenesulfonyl)(chloro)azanide hydrate

$$$$ Data

M. F.

C6H7ClNNaO3S

Suppliers	Catalog Number
InterBioScreen	BB_SC-6582

Database	Data ID
PubChem	16211637

M. W.

231.63245

CAS

Similarity

N/A

ID: 123309

1-methylguanidine; nitric acid

$$$$ Data

M. F.

C2H8N4O3

Suppliers	Catalog Number
InterBioScreen	BB_SC-6585

Database	Data ID
PubChem	12269665

M. W.

136.10992

CAS

Similarity

N/A

ID: 123310

2-aminobutan-1-ol

$$$$ Data

M. F.

C4H11NO

Suppliers	Catalog Number
Sigma Aldrich	A43804 07176
Alfa Aesar	B24398
InterBioScreen	BB_SC-6587

Database	Data ID
PubChem	22129

M. W.

89.13624

CAS

96-20-8

Similarity

N/A

ID: 123311

2,6-bis(propan-2-yl)aniline

$$$$ Data More

M. F.

C12H19N

Suppliers	Catalog Number
Sigma Aldrich	374733 157716 38345
Alfa Aesar	L10761
InterBioScreen	BB_SC-6590

Database	Data ID
PubChem	32484

M. W.

177.28596

CAS

24544-04-5

Similarity

N/A

ID: 123312

2-(chloromethyl)-1,3-dioxolane

$$$$ Data More

M. F.

C4H7ClO2

Suppliers	Catalog Number
Sigma Aldrich	329991
InterBioScreen	BB_SC-6593
Enamine	EN300-22286

Database	Data ID
PubChem	75727

M. W.

122.55018

CAS

2568-30-1

Similarity

N/A

ID: 123313

N,N-dimethylsulfamoyl chloride

$$$$ Data

M. F.

C2H6ClNO2S

Suppliers	Catalog Number
Sigma Aldrich	D186252 41600
InterBioScreen	BB_SC-6600

Database	Data ID
PubChem	83372

M. W.

143.59254

CAS

13360-57-1

Similarity

N/A

ID: 123314

methyl 2-sulfanylacetate

$$$$ Data More

M. F.

C3H6O2S

Suppliers	Catalog Number
Sigma Aldrich	108995 88770
Alfa Aesar	L03783
InterBioScreen	BB_SC-6606

Database	Data ID
PubChem	16907

M. W.

106.14354

CAS

2365-48-2

Similarity

N/A

ID: 123315

trichloromethyl chloroformate

$$$$ Data

M. F.

C2Cl4O2

Suppliers	Catalog Number
Sigma Aldrich	23261
Alfa Aesar	A17444
InterBioScreen	BB_SC-6609

Database	Data ID
Wikipedia	Diphosgene
PubChem	10426

M. W.

197.8322

CAS

503-38-8

Similarity

N/A

ID: 123316

ethane-1,2-dithiol

$$$$ Data

M. F.

C2H6S2

Suppliers	Catalog Number
Sigma Aldrich	398020 W348406 02390
Alfa Aesar	L12865
InterBioScreen	BB_SC-6621

Database	Data ID
Wikipedia	1,2-Ethanedithiol
PubChem	10902

M. W.

94.19904

CAS

540-63-6

Similarity

N/A

ID: 123317

2-ethylpropanedioic acid

$$$$ Data More

M. F.

C5H8O4

Suppliers	Catalog Number
Sigma Aldrich	102687 04270
Alfa Aesar	B20715
InterBioScreen	BB_SC-6625

Database	Data ID
PubChem	11756

M. W.

132.11462

CAS

601-75-2

Similarity

N/A

ID: 123318

N-(N-cyclohexylcarboximidoyl)cyclohexanamine

$$$$ Data

M. F.

C13H22N2

Suppliers	Catalog Number
InterBioScreen	BB_SC-6630
TRC	D438500

Database	Data ID
PubChem	10868

M. W.

206.32718

CAS

538-75-0

Similarity

N/A

ID: 123319

2-(carbamimidoylsulfanyl)acetic acid

$$$$ Data

M. F.

C3H6N2O2S

Suppliers	Catalog Number
Sigma Aldrich	06567
InterBioScreen	BB_SC-6632

Database	Data ID
PubChem	81899

M. W.

134.15694

CAS

7404-50-4

Similarity

N/A

ID: 123320

2-(diethylamino)ethan-1-ol

$$$$ Data

M. F.

C6H15NO

Suppliers	Catalog Number
Sigma Aldrich	D94003 471321 31760 (more...)
Alfa Aesar	A16274
InterBioScreen	BB_SC-6638

Database	Data ID
Wikipedia	Diethylethanolamine
PubChem	7497

M. W.

117.1894

CAS

100-37-8

Similarity

N/A

ID: 123321

2-methyl-8-nitroquinoline

$$$$ Data

M. F.

C10H8N2O2

Suppliers	Catalog Number
Alfa Aesar	L03006
InterBioScreen	BB_SC-6649

Database	Data ID
PubChem	13433

M. W.

188.18272

CAS

881-07-2

Similarity

N/A

ID: 123322

2,2-diphenylacetyl chloride

$$$$ Data

M. F.

C14H11ClO

Suppliers	Catalog Number
Sigma Aldrich	331589
Alfa Aesar	L00171
InterBioScreen	BB_SC-6670

Database	Data ID
PubChem	74637

M. W.

230.68954

CAS

1871-76-7

Similarity

N/A

ID: 123323

ethane-1,2-disulfonyl dichloride

$$$$ Data

M. F.

C2H4Cl2O4S2

Suppliers	Catalog Number
InterBioScreen	BB_SC-6688

Database	Data ID
PubChem	12322398

M. W.

227.08676

CAS

Similarity

N/A

ID: 123324

dinonylamine hydrochloride

$$$$ Data

M. F.

C18H40ClN

Suppliers	Catalog Number
InterBioScreen	BB_SC-6689

Database	Data ID
PubChem	51051882

M. W.

305.9699

CAS

Similarity

N/A

ID: 123325

2-(tribromomethyl)quinoline

$$$$ Data

M. F.

C10H6Br3N

Suppliers	Catalog Number
Sigma Aldrich	172723
Alfa Aesar	B25218
InterBioScreen	BB_SC-6695

Database	Data ID
PubChem	69178

M. W.

379.87334

CAS

613-53-6

Similarity

N/A

ID: 123326

4-benzoyl-N,N-dimethylaniline

$$$$ Data

M. F.

C15H15NO

Suppliers	Catalog Number
Sigma Aldrich	149349
Alfa Aesar	B20389
InterBioScreen	BB_SC-6699

Database	Data ID
PubChem	10737

M. W.

225.2857

CAS

530-44-9

Similarity

N/A

ID: 123327

pyridine-3,5-dicarbonitrile

$$$$ Data

M. F.

C7H3N3

Suppliers	Catalog Number
InterBioScreen	BB_SC-6701

Database	Data ID
PubChem	70956

M. W.

129.11882

CAS

Similarity

N/A

ID: 123328

2,2,2-trichloroacetaldehyde hydrate

$$$$ Data

M. F.

C2H3Cl3O2

Suppliers	Catalog Number
InterBioScreen	BB_SC-6718

Database	Data ID
PubChem	20528376

M. W.

165.40302

CAS

Similarity

N/A

ID: 123329

2,4-dimethyl-1λ⁶-thiolane-1,1-dione

$$$$ Data

M. F.

C6H12O2S

Suppliers	Catalog Number
InterBioScreen	BB_SC-6721

Database	Data ID
PubChem	70483

M. W.

148.22328

CAS

Similarity

N/A

ID: 123330

2-(4-nitrophenyl)-1-phenylethan-1-one

$$$$ Data

M. F.

C14H11NO3

Suppliers	Catalog Number
InterBioScreen	BB_SC-6725

Database	Data ID
PubChem	234510

M. W.

241.24204

CAS

Similarity

N/A

ID: 123331

naphthalen-1-amine

$$$$ Data More

M. F.

C10H9N

Suppliers	Catalog Number
Sigma Aldrich	N9005 34390 70731 (more...)
Alfa Aesar	H60409
InterBioScreen	BB_SC-6744

Database	Data ID
Wikipedia	1-Naphthylamine
PubChem	8640

M. W.

143.18516

CAS

134-32-7

Similarity

N/A

ID: 123332

3,4,5-trimethoxybenzoyl chloride

$$$$ Data More

M. F.

C10H11ClO4

Suppliers	Catalog Number
Sigma Aldrich	T69809 92170
Alfa Aesar	L04779
InterBioScreen	BB_SC-6746

Database	Data ID
PubChem	78282

M. W.

230.64494

CAS

4521-61-3

Similarity

N/A

ID: 123333

heptanedioyl dichloride

$$$$ Data

M. F.

C7H10Cl2O2

Suppliers	Catalog Number
Sigma Aldrich	251313
InterBioScreen	BB_SC-6747

Database	Data ID
PubChem	67341

M. W.

197.0591

CAS

142-79-0

Similarity

N/A

ID: 123334

2,5-dimethoxyoxolane

$$$$ Data

M. F.

C6H12O3

Suppliers	Catalog Number
Sigma Aldrich	D137103 38821
Alfa Aesar	A11687
InterBioScreen	BB_SC-6749

Database	Data ID
PubChem	79098

M. W.

132.15768

CAS

696-59-3

Similarity

N/A

ID: 123335

3-methoxypropan-1-amine

$$$$ Data

M. F.

C4H11NO

Suppliers	Catalog Number
Sigma Aldrich	M25007 65309 72536
Alfa Aesar	B24095
InterBioScreen	BB_SC-6753

Database	Data ID
PubChem	1672

M. W.

89.13624

CAS

5332-73-0

Similarity

N/A

ID: 123336

methyl 2-oxopropanoate

$$$$ Data More

M. F.

C4H6O3

Suppliers	Catalog Number
Sigma Aldrich	371173 15980
Alfa Aesar	A13966
InterBioScreen	BB_SC-6762

Database	Data ID
PubChem	11748

M. W.

102.08864

CAS

600-22-6

Similarity

N/A

ID: 123337

naphthalene-1,7-diol

$$$$ Data More

M. F.

C10H8O2

Suppliers	Catalog Number
Sigma Aldrich	535486 37750
Alfa Aesar	H28261
InterBioScreen	BB_SC-6769

Database	Data ID
PubChem	68462

M. W.

160.16932

CAS

575-38-2

Similarity

N/A

ID: 123338

3-amino-N-(4-aminophenyl)benzamide

$$$$ Data

M. F.

C13H13N3O

Suppliers	Catalog Number
InterBioScreen	BB_SC-6770

Database	Data ID
PubChem	221114

M. W.

227.26182

CAS

Similarity

N/A

ID: 123339

benzo[f]quinoline

$$$$ Data

M. F.

C13H9N

Suppliers	Catalog Number
InterBioScreen	BB_SC-6771

Database	Data ID
PubChem	6796

M. W.

179.21726

CAS

Similarity

N/A

ID: 123340

ethenyltriethoxysilane

$$$$ Data More

M. F.

C8H18O3Si

Suppliers	Catalog Number
Sigma Aldrich	175560 679275 95080
Alfa Aesar	B21037
InterBioScreen	BB_SC-6772

Database	Data ID
PubChem	6516

M. W.

190.31222

CAS

78-08-0

Similarity

N/A

ID: 123341

ethyl 2-chloroacetate

$$$$ Data More

M. F.

C4H7ClO2

Suppliers	Catalog Number
Sigma Aldrich	240710 E16856 24540
Alfa Aesar	A15554
InterBioScreen	BB_SC-6777

Database	Data ID
Wikipedia	Ethyl_chloroacetate
PubChem	7751

M. W.

122.55018

CAS

105-39-5

Similarity

N/A

ID: 123342

butyl chloroformate

$$$$ Data

M. F.

C5H9ClO2

Suppliers	Catalog Number
Sigma Aldrich	184462 23175
Alfa Aesar	B22215
InterBioScreen	BB_SC-6779

Database	Data ID
PubChem	61140

M. W.

136.57676

CAS

592-34-7

Similarity

N/A

ID: 123343

(2E)-3-phenylprop-2-enoyl chloride

$$$$ Data

M. F.

C9H7ClO

Suppliers	Catalog Number
Sigma Aldrich	C81101 96390
Alfa Aesar	A12016
InterBioScreen	BB_SC-6780

Database	Data ID
PubChem	5354261

M. W.

166.60428

CAS

17082-09-6

Similarity

N/A

ID: 123344

2,3-dichloro-1,4-dihydronaphthalene-1,4-dione

$$$$ Data More

M. F.

C10H4Cl2O2

Suppliers	Catalog Number
Sigma Aldrich	D67200 35990 45434 (more...)
Alfa Aesar	A13378
InterBioScreen	BB_SC-6781

Database	Data ID
PubChem	8342

M. W.

227.04356

CAS

117-80-6

Similarity

N/A

ID: 123345

pyridine-3-carbonyl chloride hydrochloride

$$$$ Data More

M. F.

C6H5Cl2NO

Suppliers	Catalog Number
Sigma Aldrich	213381
Alfa Aesar	A15317
InterBioScreen	BB_SC-6783

Database	Data ID
PubChem	88438

M. W.

178.016

CAS

20260-53-1

Similarity

N/A

ID: 123346

4-oxatricyclo[5.2.1.0²,⁶]dec-8-ene-3,5-dione

$$$$ Data

M. F.

C9H8O3

Suppliers	Catalog Number
Alfa Aesar	H53446
InterBioScreen	BB_SC-6784
Bide Pharmatech	BD105098

Database	Data ID
PubChem	13223

M. W.

164.15802

CAS

826-62-0

Similarity

N/A

ID: 123347

4,5-dichlorobenzene-1,2-dicarboxylic acid

$$$$ Data

M. F.

C8H4Cl2O4

Suppliers	Catalog Number
Sigma Aldrich	179884 36248
InterBioScreen	BB_SC-6788

Database	Data ID
PubChem	92600

M. W.

235.02096

CAS

56962-08-4

Similarity

N/A

ID: 123348

methyl 3,4,5-trimethoxy-2-nitrobenzoate

$$$$ Data More

M. F.

C11H13NO7

Suppliers	Catalog Number
Sigma Aldrich	260525
Alfa Aesar	L06188
InterBioScreen	BB_SC-6792

Database	Data ID
PubChem	78765

M. W.

271.22342

CAS

5081-42-5

Similarity

N/A

ID: 123349

ethyl 2-methylprop-2-enoate

$$$$ Data

M. F.

C6H10O2

Suppliers	Catalog Number
Sigma Aldrich	234893 64070 65852 (more...)
Alfa Aesar	A17518
InterBioScreen	BB_SC-6809

Database	Data ID
PubChem	7343

M. W.

114.1424

CAS

97-63-2

Similarity

N/A

ID: 123350

octanoyl chloride

$$$$ Data

M. F.

C8H15ClO

Suppliers	Catalog Number
Sigma Aldrich	O1753 O4733
Alfa Aesar	L03526
InterBioScreen	BB_SC-6812

Database	Data ID
PubChem	8124

M. W.

162.6571

CAS

111-64-8

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