Chembase list of 866358 unique molecular structures

$$$$

M. F.

C12H13N

Suppliers	Catalog Number
A&J Pharmtech	AJA-O14109

Database

Data ID

M. W.

171.23832

CAS

Similarity

N/A

ID: 799502

piperidine-2-carbaldehyde

$$$$

M. F.

C6H11NO

Suppliers	Catalog Number
A&J Pharmtech	AJA-O14110

Database

Data ID

M. W.

113.15764

CAS

144876-20-0

Similarity

N/A

ID: 799503

2-ethynylpiperidine

$$$$

M. F.

C7H11N

Suppliers	Catalog Number
A&J Pharmtech	AJA-O14111

Database

Data ID

M. W.

109.16894

CAS

959918-17-3

Similarity

N/A

ID: 799504

piperidine-3-carbaldehyde

$$$$

M. F.

C6H11NO

Suppliers	Catalog Number
A&J Pharmtech	AJA-O14112

Database

Data ID

M. W.

113.15764

CAS

Similarity

N/A

ID: 799505

5-methoxy-2,3-dihydrospiro[indene-1,2'-pyrrolidine]

$$$$

M. F.

C13H17NO

Suppliers	Catalog Number
A&J Pharmtech	AJA-O14114

Database

Data ID

M. W.

203.28018

CAS

Similarity

N/A

ID: 799506

5-fluoro-2,3-dihydrospiro[indene-1,2'-pyrrolidine]

$$$$

M. F.

C12H14FN

Suppliers	Catalog Number
A&J Pharmtech	AJA-O14115

Database

Data ID

M. W.

191.2446632

CAS

1211594-23-8

Similarity

N/A

ID: 799507

6-bromo-2,3-dihydrospiro[indene-1,2'-pyrrolidine]

$$$$

M. F.

C12H14BrN

Suppliers	Catalog Number
A&J Pharmtech	AJA-O14116

Database

Data ID

M. W.

252.15026

CAS

Similarity

N/A

ID: 799508

5-(trifluoromethyl)-2,3-dihydrospiro[indene-1,2'-pyrrolidine]

$$$$

M. F.

C13H14F3N

Suppliers	Catalog Number
A&J Pharmtech	AJA-O14117

Database

Data ID

M. W.

241.2521696

CAS

Similarity

N/A

ID: 799509

6-(piperidin-1-yl)-2,3-dihydrospiro[indene-1,2'-pyrrolidine]

$$$$

M. F.

C17H24N2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O14118

Database

Data ID

M. W.

256.38586

CAS

Similarity

N/A

ID: 799510

6-(4-benzylpiperazin-1-yl)-2,3-dihydrospiro[indene-1,2'-pyrrolidine]

$$$$

M. F.

C23H29N3

Suppliers	Catalog Number
A&J Pharmtech	AJA-O14119

Database

Data ID

M. W.

347.49646

CAS

Similarity

N/A

ID: 799511

6-(morpholin-4-yl)-2,3-dihydrospiro[indene-1,2'-pyrrolidine]

$$$$

M. F.

C16H22N2O

Suppliers	Catalog Number
A&J Pharmtech	AJA-O14120

Database

Data ID

M. W.

258.35868

CAS

Similarity

N/A

ID: 799512

3H-spiro[2-benzofuran-1,3'-piperidine]-3-one

$$$$

M. F.

C12H13NO2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O14121

Database

Data ID

M. W.

203.23712

CAS

189321-67-3

Similarity

N/A

ID: 799513

tert-butyl (1S,5S)-5'-oxo-8-azaspiro[bicyclo[3.2.1]octane-3,3'-pyrrolidine]-8-ca...

$$$$

M. F.

C15H24N2O3

Suppliers	Catalog Number
A&J Pharmtech	AJA-O14122

Database

Data ID

M. W.

280.36266

CAS

1263279-47-5

Similarity

N/A

ID: 799514

3,5-difluoro-4-(hydroxymethyl)benzoic acid

$$$$

M. F.

C8H6F2O3

Suppliers	Catalog Number
A&J Pharmtech	AJA-O14126

Database

Data ID

M. W.

188.1282464

CAS

1211596-29-0

Similarity

N/A

ID: 799515

8-amino-7-methyl-3,4-dihydroquinazolin-4-one

$$$$

M. F.

C9H9N3O

Suppliers	Catalog Number
A&J Pharmtech	AJA-O14259 AJA-O14142

Database

Data ID

M. W.

175.18726

CAS

Similarity

N/A

ID: 799516

2-[4-(4-bromophenyl)-1H-imidazol-2-yl]pyridine

$$$$

M. F.

C14H10BrN3

Suppliers	Catalog Number
A&J Pharmtech	AJA-O14143

Database

Data ID

M. W.

300.1533

CAS

Similarity

N/A

ID: 799517

2-bromo-5-[2-(pyridin-2-yl)-1H-imidazol-4-yl]pyridine

$$$$

M. F.

C13H9BrN4

Suppliers	Catalog Number
A&J Pharmtech	AJA-O14144

Database

Data ID

M. W.

301.14136

CAS

Similarity

N/A

ID: 799518

(2-benzyl-1H-indol-5-yl)methanamine

$$$$

M. F.

C16H16N2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O14145

Database

Data ID

M. W.

236.31164

CAS

773884-24-5

Similarity

N/A

ID: 799519

tert-butyl 5-phenyl-1,4-diazepane-1-carboxylate

$$$$

M. F.

C16H24N2O2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O14148

Database

Data ID

M. W.

276.37396

CAS

941712-23-8

Similarity

N/A

ID: 799520

tert-butyl 3-phenyl-1,4-diazepane-1-carboxylate

$$$$

M. F.

C16H24N2O2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O14149

Database

Data ID

M. W.

276.37396

CAS

1211596-44-9

Similarity

N/A

ID: 799521

tert-butyl 3-methyl-1,4-diazepane-1-carboxylate

$$$$

M. F.

C11H22N2O2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O14150

Database

Data ID

M. W.

214.30458

CAS

194032-35-4

Similarity

N/A

ID: 799522

tert-butyl 6-methyl-1,4-diazepane-1-carboxylate

$$$$

M. F.

C11H22N2O2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O14152

Database

Data ID

M. W.

214.30458

CAS

1211595-59-3

Similarity

N/A

ID: 799523

tert-butyl 1,4-diazocane-1-carboxylate

$$$$

M. F.

C11H22N2O2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O14154

Database

Data ID

M. W.

214.30458

CAS

1211597-01-1

Similarity

N/A

ID: 799524

tert-butyl 1,5-diazocane-1-carboxylate

$$$$

M. F.

C11H22N2O2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O14155

Database

Data ID

M. W.

214.30458

CAS

223797-64-6

Similarity

N/A

ID: 799525

methyl azepane-4-carboxylate

$$$$

M. F.

C8H15NO2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O14159

Database

Data ID

M. W.

157.2102

CAS

509-84-2

Similarity

N/A

ID: 799526

azepan-4-amine

$$$$

M. F.

C6H14N2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O14164

Database

Data ID

M. W.

114.18876

CAS

108724-15-8

Similarity

N/A

ID: 799527

thiophen-3-amine

$$$$

M. F.

C4H5NS

Suppliers	Catalog Number
A&J Pharmtech	AJA-O14168

Database

Data ID

M. W.

99.1542

CAS

17721-06-1

Similarity

N/A

ID: 799528

N-(5-bromo-1,3-thiazol-4-yl)-2,2,2-trifluoroacetamide

$$$$

M. F.

C5H2BrF3N2OS

Suppliers	Catalog Number
A&J Pharmtech	AJA-O14171

Database

Data ID

M. W.

275.0463896

CAS

1211593-45-1

Similarity

N/A

ID: 799529

5-bromo-2-phenyl-1,3-thiazole

$$$$

M. F.

C9H6BrNS

Suppliers	Catalog Number
A&J Pharmtech	AJA-O14173

Database

Data ID

M. W.

240.11964

CAS

53715-67-6

Similarity

N/A

ID: 799530

2-[4-(4-aminophenyl)-1H-pyrazol-1-yl]ethan-1-ol

$$$$

M. F.

C11H13N3O

Suppliers	Catalog Number
A&J Pharmtech	AJA-O14183

Database

Data ID

M. W.

203.24042

CAS

Similarity

N/A

ID: 799531

2-[4-(4-aminophenyl)-1H-pyrazol-1-yl]-1-(morpholin-4-yl)ethan-1-one

$$$$

M. F.

C15H18N4O2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O14184

Database

Data ID

M. W.

286.32902

CAS

Similarity

N/A

ID: 799532

4-{1-[2-(dimethylamino)ethyl]-1H-pyrazol-4-yl}aniline

$$$$

M. F.

C13H18N4

Suppliers	Catalog Number
A&J Pharmtech	AJA-O14185

Database

Data ID

M. W.

230.30882

CAS

Similarity

N/A

ID: 799533

4-(propan-2-yl)-1H-pyrazol-3-amine

$$$$

M. F.

C6H11N3

Suppliers	Catalog Number
A&J Pharmtech	AJA-O14203

Database

Data ID

M. W.

125.17164

CAS

151521-49-2

Similarity

N/A

ID: 799534

4-(2-chlorophenyl)-3-methyl-1H-pyrazole

$$$$

M. F.

C10H9ClN2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O14211

Database

Data ID

M. W.

192.64486

CAS

667400-39-7

Similarity

N/A

ID: 799535

4-(3-chlorophenyl)-3-methyl-1H-pyrazole

$$$$

M. F.

C10H9ClN2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O14213

Database

Data ID

M. W.

192.64486

CAS

667400-41-1

Similarity

N/A

ID: 799536

(E)-N'-hydroxy-2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]ethanimidamide

$$$$

M. F.

C6H7F3N4O

Suppliers	Catalog Number
A&J Pharmtech	AJA-O14220

Database

Data ID

M. W.

208.1411896

CAS

925252-82-0Z

Similarity

N/A

ID: 799537

3-propyl-1H-pyrazole-4-carbaldehyde

$$$$

M. F.

C7H10N2O

Suppliers	Catalog Number
A&J Pharmtech	AJA-O14221

Database

Data ID

M. W.

138.1671

CAS

681260-23-1

Similarity

N/A

ID: 799538

5-bromo-2-phenyl-1,3-oxazole

$$$$

M. F.

C9H6BrNO

Suppliers	Catalog Number
A&J Pharmtech	AJA-O14227

Database

Data ID

M. W.

224.05404

CAS

92629-11-3

Similarity

N/A

ID: 799539

4-[4-(2-chlorophenyl)-1,3-oxazol-2-yl]aniline

$$$$

M. F.

C15H11ClN2O

Suppliers	Catalog Number
A&J Pharmtech	AJA-O14241

Database

Data ID

M. W.

270.71364

CAS

Similarity

N/A

ID: 799540

ethyl 2-[5-(1-aminoethyl)-4H-1,2,4-triazol-3-yl]acetate

$$$$

M. F.

C8H14N4O2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O14242

Database

Data ID

M. W.

198.22236

CAS

936940-52-2

Similarity

N/A

ID: 799541

1-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazole-4-carbonitrile

$$$$

M. F.

C11H10N4O

Suppliers	Catalog Number
A&J Pharmtech	AJA-O14247

Database

Data ID

M. W.

214.2233

CAS

Similarity

N/A

ID: 799542

2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethan-1-amine

$$$$

M. F.

C10H10FN3O

Suppliers	Catalog Number
A&J Pharmtech	AJA-O14248

Database

Data ID

M. W.

207.2043032

CAS

1017346-04-1

Similarity

N/A

ID: 799543

6-(methoxymethyl)-2-(3-methylphenyl)pyrimidin-4-ol

$$$$

M. F.

C13H14N2O2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O14256

Database

Data ID

M. W.

230.26246

CAS

883032-71-1

Similarity

N/A

ID: 799544

4-chloro-6-(methoxymethyl)-2-(pyridin-3-yl)pyrimidine

$$$$

M. F.

C11H10ClN3O

Suppliers	Catalog Number
A&J Pharmtech	AJA-O14258

Database

Data ID

M. W.

235.6696

CAS

339279-00-4

Similarity

N/A

ID: 799545

ethyl 2-[2-(methylsulfanyl)pyrimidin-4-yl]acetate

$$$$

M. F.

C9H12N2O2S

Suppliers	Catalog Number
A&J Pharmtech	AJA-O14260

Database

Data ID

M. W.

212.26878

CAS

582309-12-4

Similarity

N/A

ID: 799546

ethyl 2-[2-(methylsulfanyl)pyrimidin-4-yl]-2-oxoacetate

$$$$

M. F.

C9H10N2O3S

Suppliers	Catalog Number
A&J Pharmtech	AJA-O14261

Database

Data ID

M. W.

226.2523

CAS

Similarity

N/A

ID: 799547

3-(4-bromophenyl)piperidine

$$$$

M. F.

C11H14BrN

Suppliers	Catalog Number
A&J Pharmtech	AJA-O14272

Database

Data ID

M. W.

240.13956

CAS

769944-72-1

Similarity

N/A

ID: 799548

1-(3-nitrophenyl)imidazolidin-2-one

$$$$

M. F.

C9H9N3O3

Suppliers	Catalog Number
A&J Pharmtech	AJA-O14275

Database

Data ID

M. W.

207.18606

CAS

108857-45-0

Similarity

N/A

ID: 799549

{2-[(2-methylcyclopropyl)methoxy]phenyl}methanamine

$$$$

M. F.

C12H17NO

Suppliers	Catalog Number
A&J Pharmtech	AJA-O14280

Database

Data ID

M. W.

191.26948

CAS

Similarity

N/A

ID: 799550

{4-[(2-methylcyclopropyl)methoxy]phenyl}methanamine

$$$$

M. F.

C12H17NO

Suppliers	Catalog Number
A&J Pharmtech	AJA-O14281

Database

Data ID

M. W.

191.26948

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