Chembase list of 866358 unique molecular structures

$$$$ Data

M. F.

C3H6ClN

Suppliers	Catalog Number
Apollo Scientific	OR27447

Database	Data ID
PubChem	3084230

M. W.

91.53944

CAS

15430-52-1

Similarity

N/A

ID: 84552

ethyl 3-amino-3-ethoxyprop-2-enoate hydrochloride

$$$$ Data

M. F.

C7H14ClNO3

Suppliers	Catalog Number
Sigma Aldrich	304115
Apollo Scientific	OR27448
Bide Pharmatech	BD128577

Database	Data ID
PubChem	16211933

M. W.

195.64396

CAS

34570-16-6

Similarity

N/A

ID: 84553

methyl 2-(4-cyanobutoxy)benzoate

$$$$ Data

M. F.

C13H15NO3

Suppliers	Catalog Number
Apollo Scientific	OR27449

Database	Data ID
PubChem	2782203

M. W.

233.2631

CAS

Similarity

N/A

ID: 84554

2-ethoxy-5-iodopyridine-3-carboxylic acid

$$$$ Data

M. F.

C8H8INO3

Suppliers	Catalog Number
Maybridge	MAY00289
Apollo Scientific	OR2745

Database	Data ID
PubChem	22648229

M. W.

293.05849

CAS

335078-07-4

Similarity

N/A

ID: 84555

ethyl 5-chloropyrazolo[1,5-a]quinazoline-3-carboxylate

$$$$ Data

M. F.

C13H10ClN3O2

Suppliers	Catalog Number
Apollo Scientific	OR27450
Enamine	EN300-49105

Database	Data ID
PubChem	2782204

M. W.

275.6904

CAS

174842-56-9

Similarity

N/A

ID: 84556

methyl 2-(3-cyanopropoxy)benzoate

$$$$ Data

M. F.

C12H13NO3

Suppliers	Catalog Number
Apollo Scientific	OR27451

Database	Data ID
PubChem	2782206

M. W.

219.23652

CAS

Similarity

N/A

ID: 84557

ethyl 5-hydrazinylpyrazolo[1,5-a]quinazoline-3-carboxylate

$$$$ Data

M. F.

C13H13N5O2

Suppliers	Catalog Number
Apollo Scientific	OR27452

Database	Data ID
PubChem	2782208

M. W.

271.27462

CAS

Similarity

N/A

ID: 84558

1,3-diethyl 2-heptylpropanedioate

$$$$ Data

M. F.

C14H26O4

Suppliers	Catalog Number
Apollo Scientific	OR27453

Database	Data ID
PubChem	219464

M. W.

258.35384

CAS

Similarity

N/A

ID: 84559

4-bromo-1-(3,4-dimethylphenyl)butan-1-one

$$$$ Data

M. F.

C12H15BrO

Suppliers	Catalog Number
Apollo Scientific	OR27456

Database	Data ID
PubChem	2782213

M. W.

255.1509

CAS

175204-93-0

Similarity

N/A

ID: 84560

4-{[2-(6-chloropyridazin-3-yl)hydrazin-1-ylidene]methyl}phenol

$$$$ Data

M. F.

C11H9ClN4O

Suppliers	Catalog Number
Apollo Scientific	OR27457

Database	Data ID
PubChem	5709595

M. W.

248.66836

CAS

Similarity

N/A

ID: 84561

N'-(6-chloropyridazin-3-yl)benzohydrazide

$$$$ Data

M. F.

C11H9ClN4O

Suppliers	Catalog Number
Apollo Scientific	OR27458

Database	Data ID
PubChem	6401180

M. W.

248.66836

CAS

Similarity

N/A

ID: 84562

7-chloro-3-(3-nitrophenyl)-4H-pyridazino[3,2-c][1,2,4]triazine

$$$$ Data

M. F.

C12H8ClN5O2

Suppliers	Catalog Number
Apollo Scientific	OR27459

Database	Data ID
PubChem	2782216

M. W.

289.67722

CAS

Similarity

N/A

ID: 84563

ethyl quinoxaline-6-carboxylate

$$$$ Data

M. F.

C11H10N2O2

Suppliers	Catalog Number
Apollo Scientific	OR2746

Database	Data ID
PubChem	21764871

M. W.

202.2093

CAS

6924-72-7

Similarity

N/A

ID: 84564

ethyl 2-(1H-pyrrol-1-yl)-1,3-benzothiazole-6-carboxylate

$$$$ Data

M. F.

C14H12N2O2S

Suppliers	Catalog Number
Apollo Scientific	OR27462

Database	Data ID
PubChem	2782218

M. W.

272.32228

CAS

289651-81-6

Similarity

N/A

ID: 84565

ethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate

$$$$ Data

M. F.

C12H13NO2S

Suppliers	Catalog Number
ChemBridge	4009567
Alfa Aesar	A18360
Apollo Scientific	OR27463

Database	Data ID
PubChem	360308

M. W.

235.30212

CAS

7625-01-6

Similarity

N/A

ID: 84566

1-(2,4-dihydroxy-3-methylphenyl)ethan-1-one

$$$$ Data

M. F.

C9H10O3

Suppliers	Catalog Number
Sigma Aldrich	296244
Alfa Aesar	B20272
Apollo Scientific	OR27464

Database	Data ID
PubChem	592139

M. W.

166.1739

CAS

10139-84-1

Similarity

N/A

ID: 84567

1-[4-(benzyloxy)-2-hydroxy-3-methylphenyl]ethan-1-one

$$$$ Data

M. F.

C16H16O3

Suppliers	Catalog Number
Apollo Scientific	OR27465

Database	Data ID
PubChem	736185

M. W.

256.29644

CAS

73640-74-1

Similarity

N/A

ID: 84568

4-hydroxy-7-methyl-3-phenyl-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tet...

$$$$ Data

M. F.

C19H17NO2

Suppliers	Catalog Number
Apollo Scientific	OR27466

Database	Data ID
PubChem	54686154

M. W.

291.34378

CAS

175204-96-3

Similarity

N/A

ID: 84569

3-chloro-2,2-dimethyl-N-{3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}propanami...

$$$$ Data

M. F.

C16H16ClN5O

Suppliers	Catalog Number
Apollo Scientific	OR27467

Database	Data ID
PubChem	2782223

M. W.

329.78414

CAS

Similarity

N/A

ID: 84570

ethyl 3-hydroxy-4,6-dimethoxy-2-oxo-2,3-dihydro-1H-indole-3-carboxylate

$$$$ Data

M. F.

C13H15NO6

Suppliers	Catalog Number
Maybridge	RH00209
Apollo Scientific	OR27470
InterBioScreen	STOCK1N-14632

Database	Data ID
PubChem	2782227

M. W.

281.2613

CAS

23659-85-0

Similarity

N/A

ID: 84571

4-(benzyloxy)-3,5-dichlorobenzaldehyde

$$$$ Data

M. F.

C14H10Cl2O2

Suppliers	Catalog Number
Apollo Scientific	OR27471

Database	Data ID
PubChem	2782228

M. W.

281.134

CAS

Similarity

N/A

ID: 84572

4-chloro-3-nitro-N-(5-nitropyridin-2-yl)benzamide

$$$$ Data

M. F.

C12H7ClN4O5

Suppliers	Catalog Number
Apollo Scientific	OR27473

Database	Data ID
PubChem	2782230

M. W.

322.66078

CAS

Similarity

N/A

ID: 84573

2-bromo-1,3,5-trimethylbenzene

$$$$ Data More

M. F.

C9H11Br

Suppliers	Catalog Number
Sigma Aldrich	B71608 17531
Alfa Aesar	A12277
Apollo Scientific	OR27474

Database	Data ID
PubChem	68473

M. W.

199.08764

CAS

576-83-0

Similarity

N/A

ID: 84574

1,3-diethyl 2-{[(2-chloropyridin-3-yl)amino]methylidene}propanedioate

$$$$ Data

M. F.

C13H15ClN2O4

Suppliers	Catalog Number
Apollo Scientific	OR27475

Database	Data ID
PubChem	2782233

M. W.

298.7222

CAS

Similarity

N/A

ID: 84575

N-(2-acetylphenyl)formamide

$$$$ Data

M. F.

C9H9NO2

Suppliers	Catalog Number
Apollo Scientific	OR27476

Database	Data ID
PubChem	99684

M. W.

163.17326

CAS

Similarity

N/A

ID: 84576

2-chloro-N-{2-[(6-methylquinazolin-4-yl)oxy]pyridin-3-yl}acetamide

$$$$ Data

M. F.

C16H13ClN4O2

Suppliers	Catalog Number
Apollo Scientific	OR27477

Database	Data ID
PubChem	2782234

M. W.

328.75302

CAS

Similarity

N/A

ID: 84577

6-nitro-2H-1,3-benzodioxole-5-carbaldehyde

$$$$ Data More

M. F.

C8H5NO5

Suppliers	Catalog Number
Sigma Aldrich	137650
Alfa Aesar	A14039
Apollo Scientific	OR27479

Database	Data ID
PubChem	12840

M. W.

195.129

CAS

712-97-0

Similarity

N/A

ID: 84578

methyl 5-bromo-2-ethoxypyridine-3-carboxylate

$$$$ Data

M. F.

C9H10BrNO3

Suppliers	Catalog Number
Apollo Scientific	OR2748

Database	Data ID
PubChem	23532925

M. W.

260.0846

CAS

Similarity

N/A

ID: 84579

N'-(3-chloropropanoyl)-2-cyanoacetohydrazide

$$$$ Data

M. F.

C6H8ClN3O2

Suppliers	Catalog Number
Apollo Scientific	OR27480

Database	Data ID
PubChem	2782237

M. W.

189.59962

CAS

Similarity

N/A

ID: 84580

[1,3]thiazolo[5,4-b]pyridine-2-thiol

$$$$ Data

M. F.

C6H4N2S2

Suppliers	Catalog Number
Maybridge	RH00329
Apollo Scientific	OR27481

Database	Data ID
PubChem	2782239

M. W.

168.23936

CAS

57135-09-8

Similarity

N/A

ID: 84581

5-nitro-2-{[1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl}benzaldehyde

$$$$ Data

M. F.

C13H7N3O3S2

Suppliers	Catalog Number
Apollo Scientific	OR27482

Database	Data ID
PubChem	2782241

M. W.

317.34298

CAS

Similarity

N/A

ID: 84582

N'-[3,5-dichloro-4-(3-chloro-4-nitrophenoxy)benzenesulfonyl]-2-{[1,3]thiazolo[5,...

$$$$ Data

M. F.

C20H12Cl3N5O6S3

Suppliers	Catalog Number
Apollo Scientific	OR27484

Database	Data ID
PubChem	2782244

M. W.

620.89318

CAS

Similarity

N/A

ID: 84583

2-benzyl-7-bromo-6-methoxy-2-azabicyclo[2.2.1]heptane

$$$$ Data

M. F.

C14H18BrNO

Suppliers	Catalog Number
Apollo Scientific	OR27485

Database	Data ID
PubChem	562925

M. W.

296.20282

CAS

175204-97-4

Similarity

N/A

ID: 84584

2-benzyl-7-bromo-6-(propan-2-yloxy)-2-azabicyclo[2.2.1]heptane

$$$$ Data

M. F.

C16H22BrNO

Suppliers	Catalog Number
Apollo Scientific	OR27486

Database	Data ID
PubChem	2782248

M. W.

324.25598

CAS

Similarity

N/A

ID: 84585

2-benzyl-7-bromo-6-[(4-chlorophenyl)sulfanyl]-2-azabicyclo[2.2.1]heptane

$$$$ Data

M. F.

C19H19BrClNS

Suppliers	Catalog Number
Apollo Scientific	OR27487

Database	Data ID
PubChem	2782250

M. W.

408.78286

CAS

Similarity

N/A

ID: 84586

2-benzyl-7-bromo-6-[(4-chloro-2,5-dimethylphenyl)sulfanyl]-2-azabicyclo[2.2.1]he...

$$$$ Data

M. F.

C21H23BrClNS

Suppliers	Catalog Number
Apollo Scientific	OR27488

Database	Data ID
PubChem	2782251

M. W.

436.83602

CAS

Similarity

N/A

ID: 84587

2-cyclopropyl-2-azabicyclo[2.2.1]hept-5-ene

$$$$ Data

M. F.

C9H13N

Suppliers	Catalog Number
Apollo Scientific	OR27489

Database	Data ID
PubChem	2782253

M. W.

135.20622

CAS

Similarity

N/A

ID: 84588

6-bromo-8-nitroimidazo[1,2-a]pyridine

$$$$ Data

M. F.

C7H4BrN3O2

Suppliers	Catalog Number
Apollo Scientific	OR2749

Database	Data ID
PubChem	28875309

M. W.

242.02956

CAS

Similarity

N/A

ID: 84589

2-benzyl-7-bromo-6-[(4-methylphenyl)sulfanyl]-2-azabicyclo[2.2.1]heptane

$$$$ Data

M. F.

C20H22BrNS

Suppliers	Catalog Number
Apollo Scientific	OR27490

Database	Data ID
PubChem	2782254

M. W.

388.36438

CAS

Similarity

N/A

ID: 84590

2-benzyl-7-bromo-6-[(3,4-dimethoxyphenyl)sulfanyl]-2-azabicyclo[2.2.1]heptane

$$$$ Data

M. F.

C21H24BrNO2S

Suppliers	Catalog Number
Apollo Scientific	OR27491

Database	Data ID
PubChem	2782255

M. W.

434.38976

CAS

Similarity

N/A

ID: 84591

3-[5-({2-benzyl-7-bromo-2-azabicyclo[2.2.1]heptan-6-yl}sulfanyl)-1,3,4-thiadiazo...

$$$$ Data

M. F.

C22H20BrCl2N5S3

Suppliers	Catalog Number
Apollo Scientific	OR27492

Database	Data ID
PubChem	2782257

M. W.

601.4327

CAS

Similarity

N/A

ID: 84592

2-({2-benzyl-7-bromo-2-azabicyclo[2.2.1]heptan-6-yl}oxy)-5-bromobenzaldehyde

$$$$ Data

M. F.

C20H19Br2NO2

Suppliers	Catalog Number
Apollo Scientific	OR27493

Database	Data ID
PubChem	2782258

M. W.

465.17836

CAS

Similarity

N/A

ID: 84593

N-[4-({2-benzyl-7-bromo-2-azabicyclo[2.2.1]heptan-6-yl}oxy)phenyl]acetamide

$$$$ Data

M. F.

C21H23BrN2O2

Suppliers	Catalog Number
Apollo Scientific	OR27494

Database	Data ID
PubChem	2782259

M. W.

415.32352

CAS

Similarity

N/A

ID: 84594

N-[5-({2-benzyl-7-bromo-2-azabicyclo[2.2.1]heptan-6-yl}sulfanyl)-1,3,4-thiadiazo...

$$$$ Data

M. F.

C20H19BrN4OS3

Suppliers	Catalog Number
Apollo Scientific	OR27495

Database	Data ID
PubChem	2782261

M. W.

507.49006

CAS

Similarity

N/A

ID: 84595

N-[5-({2-benzyl-7-bromo-2-azabicyclo[2.2.1]heptan-6-yl}sulfanyl)-1,3,4-thiadiazo...

$$$$ Data

M. F.

C23H23BrN4OS2

Suppliers	Catalog Number
Apollo Scientific	OR27496

Database	Data ID
PubChem	2782263

M. W.

515.48892

CAS

Similarity

N/A

ID: 84596

2-(ethoxycarbonyl)-4-oxo-4H-chromen-7-yl 2-chloropyridine-3-carboxylate

$$$$ Data

M. F.

C18H12ClNO6

Suppliers	Catalog Number
Apollo Scientific	OR27497

Database	Data ID
PubChem	2782265

M. W.

373.74398

CAS

Similarity

N/A

ID: 84597

3-chloro-N-{5-[(7-chloroquinolin-4-yl)sulfanyl]-1,3,4-thiadiazol-2-yl}-2,2-dimet...

$$$$ Data

M. F.

C16H14Cl2N4OS2

Suppliers	Catalog Number
Apollo Scientific	OR27498

Database	Data ID
PubChem	2782266

M. W.

413.34456

CAS

Similarity

N/A

ID: 84598

methyl 2-benzyl-7-bromo-2-azabicyclo[2.2.1]heptane-6-carboxylate

$$$$ Data

M. F.

C15H18BrNO2

Suppliers	Catalog Number
Apollo Scientific	OR27499

Database	Data ID
PubChem	2782268

M. W.

324.21292

CAS

Similarity

N/A

ID: 84599

3-(dimethylamino)-1-(thiophen-2-yl)propan-1-one hydrobromide

$$$$ Data

M. F.

C9H14BrNOS

Suppliers	Catalog Number
Apollo Scientific	OR27500

Database	Data ID
PubChem	44119002

M. W.

264.18256

CAS

Similarity

N/A

ID: 84600

1-(5-nitro-2,3-dihydro-1H-indol-1-yl)ethan-1-one

$$$$ Data

M. F.

C10H10N2O3

Suppliers	Catalog Number
Sigma Aldrich	850128
Alfa Aesar	B20212
Apollo Scientific	OR27501

Database	Data ID
PubChem	36566

M. W.

206.198

CAS

33632-27-8

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