Chembase list of 866358 unique molecular structures

ID: 122001

2-{8-methylimidazo[1,2-a]pyridin-2-yl}ethan-1-amine dihydrochloride

$$$$ Data

M. F.

C10H15Cl2N3

Suppliers	Catalog Number
InterBioScreen	BB_SC-3299

Database	Data ID
PubChem	16423969

M. W.

248.1522

CAS

Similarity

N/A

ID: 122002

2-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethan-1-amine dihydrochlori...

$$$$ Data

M. F.

C14H20Cl2N2O2S

Suppliers	Catalog Number
InterBioScreen	BB_SC-3304

Database	Data ID
PubChem	16420511

M. W.

351.2918

CAS

Similarity

N/A

ID: 122003

6-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)hexanoic acid

$$$$ Data

M. F.

C13H15N3O3

Suppliers	Catalog Number
InterBioScreen	BB_SC-3316

Database	Data ID
PubChem	7061912

M. W.

261.2765

CAS

Similarity

N/A

ID: 122004

(2S)-2-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)propanoic acid

$$$$ Data

M. F.

C10H9N3O3

Suppliers	Catalog Number
InterBioScreen	BB_SC-3317

Database	Data ID
PubChem	7061914

M. W.

219.19676

CAS

Similarity

N/A

ID: 122005

(2S)-3-methyl-2-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)butanoic acid

$$$$ Data

M. F.

C12H13N3O3

Suppliers	Catalog Number
InterBioScreen	BB_SC-3318

Database	Data ID
PubChem	7061918

M. W.

247.24992

CAS

Similarity

N/A

ID: 122006

4-[(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)methyl]cyclohexane-1-carboxylic ac...

$$$$ Data

M. F.

C15H17N3O3

Suppliers	Catalog Number
InterBioScreen	BB_SC-3319

Database	Data ID
PubChem	7061922

M. W.

287.31378

CAS

Similarity

N/A

ID: 122007

4-[(4-oxo-3,4-dihydroquinazolin-3-yl)methyl]cyclohexane-1-carboxylic acid

$$$$ Data

M. F.

C16H18N2O3

Suppliers	Catalog Number
InterBioScreen	BB_SC-3320

Database	Data ID
PubChem	7061924

M. W.

286.32572

CAS

Similarity

N/A

ID: 122008

(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)propanoic acid

$$$$ Data

M. F.

C11H10N2O4

Suppliers	Catalog Number
InterBioScreen	BB_SC-3325

Database	Data ID
PubChem	7061926

M. W.

234.2081

CAS

Similarity

N/A

ID: 122009

4-[(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)methyl]cyclohexane-1-carboxylic ...

$$$$ Data

M. F.

C16H18N2O4

Suppliers	Catalog Number
InterBioScreen	BB_SC-3327

Database	Data ID
PubChem	7061934

M. W.

302.32512

CAS

Similarity

N/A

ID: 122010

3-(4-chlorophenyl)-6-(2-hydroxyethyl)-2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimi...

$$$$ Data

M. F.

C16H14ClN3O4

Suppliers	Catalog Number
InterBioScreen	BB_SC-3328

Database	Data ID
PubChem	7061936

M. W.

347.75306

CAS

Similarity

N/A

ID: 122011

7-tert-butyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid

$$$$ Data

M. F.

C18H19N3O2

Suppliers	Catalog Number
InterBioScreen	BB_SC-3341
Enamine	EN300-111126

Database	Data ID
PubChem	7061948

M. W.

309.36236

CAS

Similarity

N/A

ID: 122012

2-methyl-3-phenyl-7-(propan-2-yl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid

$$$$ Data

M. F.

C17H17N3O2

Suppliers	Catalog Number
InterBioScreen	BB_SC-3342

Database	Data ID
PubChem	7061950

M. W.

295.33578

CAS

Similarity

N/A

ID: 122013

3-(4-chlorophenyl)-3-(4-fluorophenyl)propanoic acid

$$$$ Data

M. F.

C15H12ClFO2

Suppliers	Catalog Number
InterBioScreen	BB_SC-3353

Database	Data ID
PubChem	16394754

M. W.

278.7059832

CAS

Similarity

N/A

ID: 122014

3-(4-chlorophenyl)-4-methylpentanoic acid

$$$$ Data

M. F.

C12H15ClO2

Suppliers	Catalog Number
InterBioScreen	BB_SC-3354

Database	Data ID
PubChem	16394755

M. W.

226.6993

CAS

Similarity

N/A

ID: 122015

3-(4-chlorophenyl)-3-(4-fluorophenyl)propan-1-amine

$$$$ Data

M. F.

C15H15ClFN

Suppliers	Catalog Number
InterBioScreen	BB_SC-3355

Database	Data ID
PubChem	15014577

M. W.

263.7377032

CAS

Similarity

N/A

ID: 122016

3-(4-chlorophenyl)-4-methylpentan-1-amine

$$$$ Data

M. F.

C12H18ClN

Suppliers	Catalog Number
InterBioScreen	BB_SC-3356

Database	Data ID
PubChem	16394756

M. W.

211.73102

CAS

Similarity

N/A

ID: 122017

1-[4-(4-amino-2-chlorophenyl)piperazin-1-yl]-3-methylbutan-1-one

$$$$ Data

M. F.

C15H22ClN3O

Suppliers	Catalog Number
InterBioScreen	BB_SC-3357

Database	Data ID
PubChem	6472517

M. W.

295.80768

CAS

Similarity

N/A

ID: 122018

1-[4-(4-aminophenyl)piperazin-1-yl]-3-methylbutan-1-one

$$$$ Data

M. F.

C15H23N3O

Suppliers	Catalog Number
InterBioScreen	BB_SC-3358

Database	Data ID
PubChem	6462766

M. W.

261.36262

CAS

Similarity

N/A

ID: 122019

N-[4-(3-aminophenyl)-1,3-thiazol-2-yl]acetamide

$$$$ Data

M. F.

C11H11N3OS

Suppliers	Catalog Number
InterBioScreen	BB_SC-3361

Database	Data ID
PubChem	6471763

M. W.

233.28954

CAS

Similarity

N/A

ID: 122020

(5S)-5-butyl-5-ethyloxolan-2-one

$$$$ Data

M. F.

C10H18O2

Suppliers	Catalog Number
InterBioScreen	BB_SC-3364 STOCK1N-24057

Database	Data ID
PubChem	7078387

M. W.

170.24872

CAS

Similarity

N/A

ID: 122021

5-(3-chloro-4-fluorophenyl)furan-2-carboxylic acid

$$$$ Data

M. F.

C11H6ClFO3

Suppliers	Catalog Number
InterBioScreen	BB_SC-3373

Database	Data ID
PubChem	2992775

M. W.

240.6149432

CAS

Similarity

N/A

ID: 122022

3-(2-methyl-5-nitro-1H-imidazol-1-yl)propanoic acid

$$$$ Data

M. F.

C7H9N3O4

Suppliers	Catalog Number
InterBioScreen	BB_SC-3378

Database	Data ID
PubChem	8022490

M. W.

199.16406

CAS

Similarity

N/A

ID: 122023

3-{4,6,11,13-tetramethyl-3,7,8,10-tetraazatricyclo[7.4.0.0²,⁷

$$$$ Data

M. F.

C16H18N4O2

Suppliers	Catalog Number
InterBioScreen	BB_SC-3379

Database	Data ID
PubChem	893031

M. W.

298.33972

CAS

Similarity

N/A

ID: 122024

2-oxa-9-azatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12...

$$$$ Data

M. F.

C13H9NO2

Suppliers	Catalog Number
Sigma Aldrich	154458
InterBioScreen	BB_SC-3380

Database	Data ID
PubChem	72374

M. W.

211.21606

CAS

3158-85-8

Similarity

N/A

ID: 122025

5-chloro-2-[4-(4-chlorobenzoyl)piperazin-1-yl]aniline

$$$$ Data

M. F.

C17H17Cl2N3O

Suppliers	Catalog Number
InterBioScreen	BB_SC-3381

Database	Data ID
PubChem	8022491

M. W.

350.24238

CAS

Similarity

N/A

ID: 122026

butyl 4-isothiocyanatobenzoate

$$$$ Data

M. F.

C12H13NO2S

Suppliers	Catalog Number
InterBioScreen	BB_SC-3383

Database	Data ID
PubChem	8022494

M. W.

235.30212

CAS

Similarity

N/A

ID: 122027

1-[2-(pyridin-2-yl)ethyl]-1,4-diazepane

$$$$ Data

M. F.

C12H19N3

Suppliers	Catalog Number
InterBioScreen	BB_SC-3387

Database	Data ID
PubChem	8022497

M. W.

205.29936

CAS

Similarity

N/A

ID: 122028

3-{[(4-methoxyphenyl)methyl]amino}-1λ⁶-thiolane-1,1-dione

$$$$ Data

M. F.

C12H17NO3S

Suppliers	Catalog Number
InterBioScreen	BB_SC-3390
Enamine	EN300-11991

Database	Data ID
PubChem	4961762

M. W.

255.33328

CAS

Similarity

N/A

ID: 122029

3-{[(3-methoxyphenyl)methyl]amino}-1λ⁶-thiolane-1,1-dione

$$$$ Data

M. F.

C12H17NO3S

Suppliers	Catalog Number
InterBioScreen	BB_SC-3391

Database	Data ID
PubChem	16394757

M. W.

255.33328

CAS

Similarity

N/A

ID: 122030

3-{[(3,4-dimethoxyphenyl)methyl]amino}-1λ⁶-thiolane-1,1-dione

$$$$ Data

M. F.

C13H19NO4S

Suppliers	Catalog Number
InterBioScreen	BB_SC-3392

Database	Data ID
PubChem	4736968

M. W.

285.35926

CAS

Similarity

N/A

ID: 122031

3-{[(4-chlorophenyl)methyl]amino}-1λ⁶-thiolane-1,1-dione

$$$$ Data

M. F.

C11H14ClNO2S

Suppliers	Catalog Number
InterBioScreen	BB_SC-3393

Database	Data ID
PubChem	16394758

M. W.

259.75236

CAS

Similarity

N/A

ID: 122032

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxylic acid

$$$$ Data

M. F.

C12H9NO5

Suppliers	Catalog Number
InterBioScreen	BB_SC-3394

Database	Data ID
PubChem	8022511

M. W.

247.20356

CAS

Similarity

N/A

ID: 122033

4-(1H-1,2,3,4-tetrazol-1-yl)aniline hydrochloride

$$$$ Data

M. F.

C7H8ClN5

Suppliers	Catalog Number
InterBioScreen	BB_SC-3395
Enamine	EN300-07323

Database	Data ID
PubChem	16243337

M. W.

197.62492

CAS

14213-13-9

Similarity

N/A

ID: 122034

3-(3-hydroxy-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl)propanoic acid

$$$$ Data

M. F.

C6H7N3O4

Suppliers	Catalog Number
InterBioScreen	BB_SC-3399

Database	Data ID
PubChem	1241352

M. W.

185.13748

CAS

Similarity

N/A

ID: 122035

4-amino-2-methyl-6-(6-methyl-1,3-benzoxazol-2-yl)phenol

$$$$ Data

M. F.

C15H14N2O2

Suppliers	Catalog Number
InterBioScreen	BB_SC-3402

Database	Data ID
PubChem	5741591

M. W.

254.28386

CAS

Similarity

N/A

ID: 122036

6-(aminomethyl)-1-phenyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

$$$$ Data

M. F.

C12H11N5O

Suppliers	Catalog Number
InterBioScreen	BB_SC-3406

Database	Data ID
PubChem	16394760

M. W.

241.24864

CAS

Similarity

N/A

ID: 122037

2-(azepan-1-yl)-2-methylpropan-1-amine

$$$$ Data

M. F.

C10H22N2

Suppliers	Catalog Number
InterBioScreen	BB_SC-3409

Database	Data ID
PubChem	7536528

M. W.

170.29508

CAS

Similarity

N/A

ID: 122038

1-hydrazinyl-4-phenylphthalazine

$$$$ Data

M. F.

C14H12N4

Suppliers	Catalog Number
InterBioScreen	BB_SC-3413
Enamine	EN300-03612

Database	Data ID
PubChem	113169

M. W.

236.27188

CAS

86427-78-3

Similarity

N/A

ID: 122039

4-(6-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)butanoic acid

$$$$ Data

M. F.

C12H12ClNO4

Suppliers	Catalog Number
InterBioScreen	BB_SC-3414

Database	Data ID
PubChem	6473219

M. W.

269.68098

CAS

Similarity

N/A

ID: 122040

2-(3,5-dimethyl-1H-pyrazol-1-yl)butanedioic acid

$$$$ Data

M. F.

C9H12N2O4

Suppliers	Catalog Number
InterBioScreen	BB_SC-3419

Database	Data ID
PubChem	2791626

M. W.

212.20258

CAS

Similarity

N/A

ID: 122041

1-benzyl-3-methyl-1H-pyrazole-4-carboxylic acid

$$$$ Data

M. F.

C12H12N2O2

Suppliers	Catalog Number
InterBioScreen	BB_SC-3421

Database	Data ID
PubChem	542800

M. W.

216.23588

CAS

Similarity

N/A

ID: 122042

4-oxo-1-phenyl-1,4-dihydropyridazine-3-carboxylic acid

$$$$ Data

M. F.

C11H8N2O3

Suppliers	Catalog Number
InterBioScreen	BB_SC-3425

Database	Data ID
PubChem	1481296

M. W.

216.19282

CAS

Similarity

N/A

ID: 122043

1-(4-fluorophenyl)-4-oxo-1,4-dihydropyridazine-3-carboxylic acid

$$$$ Data

M. F.

C11H7FN2O3

Suppliers	Catalog Number
InterBioScreen	BB_SC-3426
Enamine	EN300-73749

Database	Data ID
PubChem	8022519

M. W.

234.1832832

CAS

Similarity

N/A

ID: 122044

1-(3-chlorophenyl)-4-oxo-1,4-dihydropyridazine-3-carboxylic acid

$$$$ Data

M. F.

C11H7ClN2O3

Suppliers	Catalog Number
InterBioScreen	BB_SC-3427

Database	Data ID
PubChem	1481308

M. W.

250.63788

CAS

Similarity

N/A

ID: 122045

3-amino-5-bromo-2,3-dihydro-1H-indol-2-one hydrochloride

$$$$ Data

M. F.

C8H8BrClN2O

Suppliers	Catalog Number
InterBioScreen	BB_SC-3429

Database	Data ID
PubChem	44667741

M. W.

263.51892

CAS

Similarity

N/A

ID: 122046

3-amino-1-(propan-2-yl)-2,3-dihydro-1H-indol-2-one hydrochloride

$$$$ Data

M. F.

C11H15ClN2O

Suppliers	Catalog Number
InterBioScreen	BB_SC-3430

Database	Data ID
PubChem	44667386

M. W.

226.7026

CAS

Similarity

N/A

ID: 122047

1-isothiocyanatonaphthalene

$$$$ Data

M. F.

C11H7NS

Suppliers	Catalog Number
Sigma Aldrich	N4525
Alfa Aesar	L12418
InterBioScreen	BB_SC-3435

Database	Data ID
Wikipedia	1-Naphthylisothiocyanate
PubChem	11080

M. W.

185.24498

CAS

551-06-4

Similarity

N/A

ID: 122048

6-amino-1-(furan-2-ylmethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

$$$$ Data

M. F.

C9H9N3O3

Suppliers	Catalog Number
InterBioScreen	BB_SC-3436

Database	Data ID
PubChem	833803

M. W.

207.18606

CAS

Similarity

N/A

ID: 122049

2-(2-chloroethoxy)propane

$$$$ Data

M. F.

C5H11ClO

Suppliers	Catalog Number
InterBioScreen	BB_SC-3437
Enamine	EN300-97731

Database	Data ID
PubChem	8022540

M. W.

122.59324

CAS

Similarity

N/A

ID: 122050

2,4,7-trimethylbenzo[b]1,8-naphthyridin-5-amine

$$$$ Data

M. F.

C15H15N3

Suppliers	Catalog Number
InterBioScreen	BB_SC-3444

Database	Data ID
PubChem	617041

M. W.

237.2997

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