Chembase list of 866358 unique molecular structures

$$$$ Data

M. F.

C5H6F2N2

Suppliers	Catalog Number
Matrix Scientific	036398

Database	Data ID
PubChem	4001573

M. W.

132.1113464

CAS

Similarity

N/A

ID: 33652

1-(difluoromethyl)-3-methyl-1H-pyrazole

$$$$ Data

M. F.

C5H6F2N2

Suppliers	Catalog Number
Matrix Scientific	036399
InterBioScreen	BB_SC-3744

Database	Data ID
PubChem	5135684

M. W.

132.1113464

CAS

Similarity

N/A

ID: 33653

1-[4-methoxy-3-(propan-2-yl)phenyl]ethan-1-one

$$$$ Data

M. F.

C12H16O2

Suppliers	Catalog Number
Matrix Scientific	036401

Database	Data ID
PubChem	15052596

M. W.

192.25424

CAS

Similarity

N/A

ID: 33654

1-(5-fluoro-2-methoxyphenyl)ethan-1-one

$$$$ Data More

M. F.

C9H9FO2

Suppliers	Catalog Number
Sigma Aldrich	683299
Alfa Aesar	H26108
Matrix Scientific	036402

Database	Data ID
PubChem	2737356

M. W.

168.1649632

CAS

445-82-9

Similarity

N/A

ID: 33655

1-(3,4-dimethylphenyl)ethan-1-one

$$$$ Data More

M. F.

C10H12O

Suppliers	Catalog Number
Sigma Aldrich	137235
MP Biomedicals	05202365
Alfa Aesar	A12187

Database	Data ID
PubChem	77193

M. W.

148.20168

CAS

3637-01-2

Similarity

N/A

ID: 33656

1-(3,4-diethoxyphenyl)ethan-1-one

$$$$ Data

M. F.

C12H16O3

Suppliers	Catalog Number
Matrix Scientific	036404
Enamine	EN300-08620

Database	Data ID
PubChem	703265

M. W.

208.25364

CAS

1137-71-9

Similarity

N/A

ID: 33657

1-(4-methoxy-3,5-dimethylphenyl)ethan-1-one

$$$$ Data

M. F.

C11H14O2

Suppliers	Catalog Number
Matrix Scientific	036405
Bide Pharmatech	BD161089

Database	Data ID
PubChem	2758572

M. W.

178.22766

CAS

60609-65-6

Similarity

N/A

ID: 33658

1-(3-tert-butyl-4-methoxyphenyl)ethan-1-one

$$$$ Data

M. F.

C13H18O2

Suppliers	Catalog Number
Matrix Scientific	036406

Database	Data ID
PubChem	10822167

M. W.

206.28082

CAS

Similarity

N/A

ID: 33659

ethyl 5-methoxy-1H-indole-2-carboxylate

$$$$ Data More

M. F.

C12H13NO3

Suppliers	Catalog Number
Sigma Aldrich	M2501
Alfa Aesar	L17596
Matrix Scientific	036408

Database	Data ID
PubChem	20926

M. W.

219.23652

CAS

4792-58-9

Similarity

N/A

ID: 33660

2-(3-methyl-4-nitro-1H-pyrazol-1-yl)acetic acid

$$$$ Data More

M. F.

C6H7N3O4

Suppliers	Catalog Number
ChemBridge	3005153
Matrix Scientific	036409
InterBioScreen	BB_SC-3751

Database	Data ID
PubChem	4715185

M. W.

185.13748

CAS

956204-54-9

Similarity

N/A

ID: 33661

4-amino-5-methyl-4H-1,2,4-triazole-3-thiol

$$$$ Data More

M. F.

C3H6N4S

Suppliers	Catalog Number
Matrix Scientific	036410
Apollo Scientific	OR26178
Life Chemicals	F0820-0406

Database	Data ID
PubChem	1268034

M. W.

130.17154

CAS

20939-15-5

Similarity

N/A

ID: 33662

4-amino-5-ethyl-4H-1,2,4-triazole-3-thiol

$$$$ Data More

M. F.

C4H8N4S

Suppliers	Catalog Number
Matrix Scientific	036411
Apollo Scientific	OR01785
Life Chemicals	F0832-0168

Database	Data ID
PubChem	1268033

M. W.

144.19812

CAS

20939-16-6

Similarity

N/A

ID: 33663

5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazole

$$$$ Data

M. F.

C7H7F3N2

Suppliers	Catalog Number
Matrix Scientific	036412
Key Organics	NF-0724

Database	Data ID
PubChem	7147438

M. W.

176.1390896

CAS

1027617-86-2

Similarity

N/A

ID: 33664

5-(difluoromethyl)-3-methyl-1H-pyrazole

$$$$ Data More

M. F.

C5H6F2N2

Suppliers	Catalog Number
ChemBridge	3002518
Matrix Scientific	036413
Apollo Scientific	PC4851

Database	Data ID
PubChem	2782520

M. W.

132.1113464

CAS

934759-09-8

Similarity

N/A

ID: 33665

1-(5-methyl-1-propyl-1H-pyrazol-3-yl)-5-oxopyrrolidine-3-carboxylic acid

$$$$ Data

M. F.

C12H17N3O3

Suppliers	Catalog Number
Matrix Scientific	036414

Database	Data ID
PubChem	25219325

M. W.

251.28168

CAS

Similarity

N/A

ID: 33666

5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxylic acid

$$$$ Data

M. F.

C14H17NO6

Suppliers	Catalog Number
Matrix Scientific	036415
InterBioScreen	BB_SC-6117
Enamine	EN300-31153

Database	Data ID
PubChem	16769881

M. W.

295.28788

CAS

Similarity

N/A

ID: 33667

3-{[(4-amino-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-4-methoxybenzaldehyde

$$$$ Data

M. F.

C11H12N4O2S

Suppliers	Catalog Number
Matrix Scientific	036416

Database	Data ID
PubChem	25219326

M. W.

264.30358

CAS

Similarity

N/A

ID: 33668

3-{[(4-amino-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-4-methoxybenzaldehy...

$$$$ Data

M. F.

C12H14N4O2S

Suppliers	Catalog Number
Matrix Scientific	036417

Database	Data ID
PubChem	25219327

M. W.

278.33016

CAS

Similarity

N/A

ID: 33669

3-{[(4-amino-5-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-4-methoxybenzaldehyd...

$$$$ Data

M. F.

C13H16N4O2S

Suppliers	Catalog Number
Matrix Scientific	036418

Database	Data ID
PubChem	25219328

M. W.

292.35674

CAS

Similarity

N/A

ID: 33670

3-{[(dimethyl-1,2-oxazol-4-yl)methyl]sulfanyl}-5-methyl-4H-1,2,4-triazol-4-amine

$$$$ Data

M. F.

C9H13N5OS

Suppliers	Catalog Number
Matrix Scientific	036419

Database	Data ID
PubChem	16489632

M. W.

239.29742

CAS

Similarity

N/A

ID: 33671

4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]benzaldehyde

$$$$ Data

M. F.

C14H20N2O2

Suppliers	Catalog Number
Matrix Scientific	036420

Database	Data ID
PubChem	4194749

M. W.

248.3208

CAS

Similarity

N/A

ID: 33672

4-methoxy-3-[(4-methyl-1H-pyrazol-1-yl)methyl]benzoic acid

$$$$ Data

M. F.

C13H14N2O3

Suppliers	Catalog Number
Matrix Scientific	036421

Database	Data ID
PubChem	8027325

M. W.

246.26186

CAS

Similarity

N/A

ID: 33673

4-methoxy-3-[(4-methyl-1H-pyrazol-1-yl)methyl]benzaldehyde

$$$$ Data

M. F.

C13H14N2O2

Suppliers	Catalog Number
Matrix Scientific	036422

Database	Data ID
PubChem	4380025

M. W.

230.26246

CAS

Similarity

N/A

ID: 33674

5-ethyl-4-methyl-1,2-oxazole-3-carboxylic acid

$$$$ Data

M. F.

C7H9NO3

Suppliers	Catalog Number
Matrix Scientific	036423

Database	Data ID
PubChem	25219329

M. W.

155.15126

CAS

Similarity

N/A

ID: 33675

2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]acetic acid

$$$$ Data

M. F.

C7H8F2N2O2

Suppliers	Catalog Number
ChemBridge	4034564
Matrix Scientific	036424
Enamine	EN300-83590

Database	Data ID
PubChem	6485412

M. W.

190.1474264

CAS

957487-29-5

Similarity

N/A

ID: 33676

1-methyl-1H-pyrazole

$$$$ Data More

M. F.

C4H6N2

Suppliers	Catalog Number
Sigma Aldrich	91493
Alfa Aesar	L14831
Matrix Scientific	036425

Database	Data ID
PubChem	70255

M. W.

82.10384

CAS

930-36-9

Similarity

N/A

ID: 33677

4-chloro-1-methyl-1H-pyrazole

$$$$ Data

M. F.

C4H5ClN2

Suppliers	Catalog Number
Matrix Scientific	036426
Bide Pharmatech	BD158617
A&J Pharmtech	AJA-O9551

Database	Data ID
PubChem	13844024

M. W.

116.5489

CAS

35852-81-4

Similarity

N/A

ID: 33678

4-bromo-1-methyl-1H-pyrazole

$$$$ Data More

M. F.

C4H5BrN2

Suppliers	Catalog Number
Sigma Aldrich	696455
ChemBridge	4004341
Matrix Scientific	036427

Database	Data ID
PubChem	167433

M. W.

160.9999

CAS

15803-02-8

Similarity

N/A

ID: 33679

1-ethyl-1H-pyrazole

$$$$ Data More

M. F.

C5H8N2

Suppliers	Catalog Number
ChemBridge	3020409
Matrix Scientific	036428
Apollo Scientific	OR61206

Database	Data ID
PubChem	498446

M. W.

96.13042

CAS

2817-71-2

Similarity

N/A

ID: 33680

4-chloro-1-ethyl-1H-pyrazole

$$$$ Data

M. F.

C5H7ClN2

Suppliers	Catalog Number
Matrix Scientific	036429

Database	Data ID
PubChem	18722228

M. W.

130.57548

CAS

Similarity

N/A

ID: 33681

3-(1-ethyl-1H-pyrazol-4-yl)prop-2-enoic acid

$$$$ Data

M. F.

C8H10N2O2

Suppliers	Catalog Number
ChemBridge	3005129
Matrix Scientific	036430
Enamine	EN300-83490

Database	Data ID
PubChem	5374064

M. W.

166.1772

CAS

304903-09-1

Similarity

N/A

ID: 33682

4-chloro-1,5-dimethyl-1H-pyrazole

$$$$ Data

M. F.

C5H7ClN2

Suppliers	Catalog Number
Matrix Scientific	036431

Database	Data ID
PubChem	12823258

M. W.

130.57548

CAS

Similarity

N/A

ID: 33683

3-(1,5-dimethyl-1H-pyrazol-4-yl)prop-2-enoic acid

$$$$ Data

M. F.

C8H10N2O2

Suppliers	Catalog Number
ChemBridge	3020256
Matrix Scientific	036432
Enamine	EN300-83491

Database	Data ID
PubChem	5374061

M. W.

166.1772

CAS

689251-96-5

Similarity

N/A

ID: 33684

1-ethyl-5-methyl-1H-pyrazole

$$$$ Data

M. F.

C6H10N2

Suppliers	Catalog Number
Matrix Scientific	036433

Database	Data ID
PubChem	12295520

M. W.

110.157

CAS

Similarity

N/A

ID: 33685

4-chloro-1-ethyl-5-methyl-1H-pyrazole

$$$$ Data

M. F.

C6H9ClN2

Suppliers	Catalog Number
Matrix Scientific	036434

Database	Data ID
PubChem	25219330

M. W.

144.60206

CAS

Similarity

N/A

ID: 33686

3-(1-ethyl-5-methyl-1H-pyrazol-4-yl)prop-2-enoic acid

$$$$ Data

M. F.

C9H12N2O2

Suppliers	Catalog Number
Matrix Scientific	036435
Enamine	EN300-83489

Database	Data ID
PubChem	5374712

M. W.

180.20378

CAS

Similarity

N/A

ID: 33687

4-chloro-1,3-dimethyl-1H-pyrazole

$$$$ Data

M. F.

C5H7ClN2

Suppliers	Catalog Number
ChemBridge	4041283
Matrix Scientific	036436

Database	Data ID
PubChem	12823254

M. W.

130.57548

CAS

15878-44-1

Similarity

N/A

ID: 33688

(2E)-3-(1,3-dimethyl-1H-pyrazol-4-yl)prop-2-enoic acid

$$$$ Data

M. F.

C8H10N2O2

Suppliers	Catalog Number
ChemBridge	3005229
Matrix Scientific	036437

Database	Data ID
PubChem	6282957

M. W.

166.1772

CAS

514800-75-0

Similarity

N/A

ID: 33689

1-ethyl-3-methyl-1H-pyrazole

$$$$ Data

M. F.

C6H10N2

Suppliers	Catalog Number
Matrix Scientific	036438

Database	Data ID
PubChem	12002774

M. W.

110.157

CAS

Similarity

N/A

ID: 33690

4-chloro-1-ethyl-3-methyl-1H-pyrazole

$$$$ Data

M. F.

C6H9ClN2

Suppliers	Catalog Number
Matrix Scientific	036439

Database	Data ID
PubChem	25219332

M. W.

144.60206

CAS

Similarity

N/A

ID: 33691

4-bromo-1-ethyl-3-methyl-1H-pyrazole

$$$$ Data

M. F.

C6H9BrN2

Suppliers	Catalog Number
ChemBridge	4031289
Matrix Scientific	036440

Database	Data ID
PubChem	4105398

M. W.

189.05306

CAS

519018-28-1

Similarity

N/A

ID: 33692

3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)prop-2-enoic acid

$$$$ Data

M. F.

C9H12N2O2

Suppliers	Catalog Number
Matrix Scientific	036441
Enamine	EN300-83486

Database	Data ID
PubChem	5374719

M. W.

180.20378

CAS

Similarity

N/A

ID: 33693

1,3,5-trimethyl-1H-pyrazole

$$$$ Data More

M. F.

C6H10N2

Suppliers	Catalog Number
Sigma Aldrich	533831
Alfa Aesar	A12504
Matrix Scientific	036442

Database	Data ID
PubChem	14081

M. W.

110.157

CAS

1072-91-9

Similarity

N/A

ID: 33694

4-chloro-1,3,5-trimethyl-1H-pyrazole

$$$$ Data

M. F.

C6H9ClN2

Suppliers	Catalog Number
Matrix Scientific	036443

Database	Data ID
PubChem	13951696

M. W.

144.60206

CAS

Similarity

N/A

ID: 33695

4-bromo-1,3,5-trimethyl-1H-pyrazole

$$$$ Data More

M. F.

C6H9BrN2

Suppliers	Catalog Number
Sigma Aldrich	652946 647667
Alfa Aesar	L11876
Matrix Scientific	036444

Database	Data ID
PubChem	519181

M. W.

189.05306

CAS

15801-69-1

Similarity

N/A

ID: 33696

(2E)-3-(trimethyl-1H-pyrazol-4-yl)prop-2-enoic acid

$$$$ Data

M. F.

C9H12N2O2

Suppliers	Catalog Number
Matrix Scientific	036445
InterBioScreen	BB_SC-3703
Enamine	EN300-09463

Database	Data ID
PubChem	2063440

M. W.

180.20378

CAS

Similarity

N/A

ID: 33697

1-ethyl-3,5-dimethyl-1H-pyrazole

$$$$ Data More

M. F.

C7H12N2

Suppliers	Catalog Number
ChemBridge	3020385
Matrix Scientific	036446
Apollo Scientific	OR12626

Database	Data ID
PubChem	565993

M. W.

124.18358

CAS

17629-26-4

Similarity

N/A

ID: 33698

4-chloro-1-ethyl-3,5-dimethyl-1H-pyrazole

$$$$ Data

M. F.

C7H11ClN2

Suppliers	Catalog Number
Matrix Scientific	036447

Database	Data ID
PubChem	25219333

M. W.

158.62864

CAS

Similarity

N/A

ID: 33699

4-bromo-1-ethyl-3,5-dimethyl-1H-pyrazole

$$$$ Data

M. F.

C7H11BrN2

Suppliers	Catalog Number
ChemBridge	4033968
Matrix Scientific	036448
Enamine	EN300-75574

Database	Data ID
PubChem	21859702

M. W.

203.07964

CAS

51108-51-1

Similarity

N/A

ID: 33700

3-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)prop-2-enoic acid

$$$$ Data

M. F.

C10H14N2O2

Suppliers	Catalog Number
Matrix Scientific	036449
InterBioScreen	BB_SC-3704
Enamine	EN300-83487

Database	Data ID
PubChem	5375374

M. W.

194.23036

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