Chembase list of 866358 unique molecular structures

$$$$ Data

M. F.

C9H7NO2

Suppliers	Catalog Number
Chemik	CHH16528

Database	Data ID
PubChem	231920

M. W.

161.15738

CAS

30081-72-2

Similarity

N/A

ID: 180352

Data

M. F.

C6H2Br2FNO2

Suppliers

Catalog Number

Database	Data ID
PubChem	59821109

M. W.

298.8919832

CAS

Similarity

N/A

ID: 180353

4-bromo-1-(difluoromethoxy)-2-(trifluoromethyl)benzene

$$$$ Data

M. F.

C8H4BrF5O

Suppliers	Catalog Number
Chemik	CHB53999

Database	Data ID
PubChem	45158716

M. W.

291.012776

CAS

954236-13-6

Similarity

N/A

ID: 180354

4-(3,5-dichlorophenyl)benzoic acid

$$$$ Data

M. F.

C13H8Cl2O2

Suppliers	Catalog Number
Chemik	CHB38318

Database	Data ID
PubChem	2758080

M. W.

267.10742

CAS

190911-79-6

Similarity

N/A

ID: 180355

tert-butyl N-[5-(bromomethyl)pyridin-2-yl]carbamate

$$$$ Data

M. F.

C11H15BrN2O2

Suppliers	Catalog Number
Chemik	CHH00213
Enamine	EN300-125414

Database	Data ID
PubChem	23030321

M. W.

287.153

CAS

304873-96-9

Similarity

N/A

ID: 180356

tert-butyl N-[5-(hydroxymethyl)pyridin-2-yl]carbamate

$$$$ Data More

M. F.

C11H16N2O3

Suppliers	Catalog Number
Alfa Aesar	H50077
Chemik	CHH00215
Enamine	EN300-60513

Database	Data ID
PubChem	3575389

M. W.

224.25634

CAS

169280-83-5

Similarity

N/A

ID: 180357

trimethoxy(4-methylphenyl)silane

$$$$ Data

M. F.

C10H16O3Si

Suppliers	Catalog Number
Chemik	CHB85608

Database	Data ID
PubChem	2760672

M. W.

212.31774

CAS

17873-01-7

Similarity

N/A

ID: 180358

2-bromo-4-nitro-1-(trifluoromethyl)benzene

$$$$ Data

M. F.

C7H3BrF3NO2

Suppliers	Catalog Number
Chemik	CHB54037

Database	Data ID
PubChem	66545383

M. W.

270.0034296

CAS

875238-74-7

Similarity

N/A

ID: 180359

Data

M. F.

C27H54N2O2

Suppliers

Catalog Number

Database	Data ID
PubChem	14944519

M. W.

438.72986

CAS

Similarity

N/A

ID: 180360

ethyl (2S)-2-amino-4-methylpentanoate

$$$$ Data

M. F.

C8H17NO2

Suppliers	Catalog Number
Chemik	CHO0145

Database	Data ID
PubChem	75971

M. W.

159.22608

CAS

2743-60-4

Similarity

N/A

ID: 180361

[2,5-dibromo-4-(hydroxymethyl)phenyl]methanol

$$$$ Data

M. F.

C8H8Br2O2

Suppliers	Catalog Number
Chemik	CHB62833

Database	Data ID
PubChem	17959096

M. W.

295.95592

CAS

395059-21-9

Similarity

N/A

ID: 180362

(2-cyclopropylpyrimidin-5-yl)boronic acid

$$$$ Data

M. F.

C7H9BN2O2

Suppliers	Catalog Number
Chemik	CBC00111

Database	Data ID
PubChem	45787276

M. W.

163.96956

CAS

893567-15-2

Similarity

N/A

ID: 180363

2-[4-chloro-3-(trifluoromethyl)phenyl]acetonitrile

$$$$ Data

M. F.

C9H5ClF3N

Suppliers	Catalog Number
Chemik	CHB09105

Database	Data ID
PubChem	5004685

M. W.

219.5909096

CAS

22902-82-5

Similarity

N/A

ID: 180364

N-hydroxy-4-methylbenzene-1-sulfonamide

$$$$ Data

M. F.

C7H9NO3S

Suppliers	Catalog Number
Chemik	CHB85610

Database	Data ID
PubChem	10081163

M. W.

187.21626

CAS

1593-60-8

Similarity

N/A

ID: 180365

4-(chloromethyl)pyrimidine

$$$$ Data

M. F.

C5H5ClN2

Suppliers	Catalog Number
Chemik	CHH06036
A&J Pharmtech	AJA-O20443

Database	Data ID
PubChem	13123553

M. W.

128.5596

CAS

54198-81-1

Similarity

N/A

ID: 180366

4-(4-propylphenyl)aniline

$$$$ Data

M. F.

C15H17N

Suppliers	Catalog Number
Chemik	CHB79049
Enamine	EN300-80323

Database	Data ID
PubChem	15508798

M. W.

211.30218

CAS

60040-12-2

Similarity

N/A

ID: 180367

4-(hydroxymethyl)-5-methyl-2H-1,3-dioxol-2-one

$$$$ Data

M. F.

C5H6O4

Suppliers	Catalog Number
Chemik	CHH19010
Bide Pharmatech	BD215463

Database	Data ID
PubChem	10510878

M. W.

130.09874

CAS

91526-18-0

Similarity

N/A

ID: 180368

but-3-yn-1-amine hydrochloride

$$$$ Data

M. F.

C4H8ClN

Suppliers	Catalog Number
Chemik	CHO0158
Enamine	EN300-76524

Database	Data ID
PubChem	12221022

M. W.

105.56602

CAS

88211-50-1

Similarity

N/A

ID: 180369

2-bromo-5-methylpyrazine

$$$$ Data

M. F.

C5H5BrN2

Suppliers	Catalog Number
Chemik	CHH10220
A&J Pharmtech	AJA-O12704

Database	Data ID
PubChem	22419346

M. W.

173.0106

CAS

98006-90-7

Similarity

N/A

ID: 180370

5-fluoropyrimidine-2-carboxylic acid

$$$$ Data

M. F.

C5H3FN2O2

Suppliers	Catalog Number
Chemik	CHH06050
A&J Pharmtech	AJA-O35966

Database	Data ID
PubChem	66545377

M. W.

142.0879232

CAS

1196151-51-5

Similarity

N/A

ID: 180371

(2-methylpyrimidin-5-yl)boronic acid

$$$$ Data

M. F.

C5H7BN2O2

Suppliers	Catalog Number
Chemik	CBC00112
A&J Pharmtech	AJA-O25346

Database	Data ID
PubChem	45787274

M. W.

137.93228

CAS

1034924-06-5

Similarity

N/A

ID: 180372

2-(methylsulfanyl)-1,4,5,6-tetrahydropyrimidine-4,6-dione

$$$$ Data

M. F.

C5H6N2O2S

Suppliers	Catalog Number
Chemik	CHH19011
Bide Pharmatech	BD92831

Database	Data ID
PubChem	474186

M. W.

158.17834

CAS

29639-68-7

Similarity

N/A

ID: 180373

ethyl 4-oxooxolane-3-carboxylate

$$$$ Data

M. F.

C7H10O4

Suppliers	Catalog Number
Chemik	CHH12010
A&J Pharmtech	AJA-O1303

Database	Data ID
PubChem	21836437

M. W.

158.1519

CAS

89898-51-1

Similarity

N/A

ID: 180374

2,3-dihydro-1H-imidazol-2-one

$$$$ Data More

M. F.

C3H4N2O

Suppliers	Catalog Number
ChemBridge	4029600
Chemik	CHH18803
Enamine	EN300-98158

Database	Data ID
PubChem	22208

M. W.

84.07666

CAS

5918-93-4

Similarity

N/A

ID: 180375

methyl 4,6-dichloropyrimidine-2-carboxylate

$$$$ Data

M. F.

C6H4Cl2N2O2

Suppliers	Catalog Number
Chemik	CHH06052

Database	Data ID
PubChem	53421329

M. W.

207.01416

CAS

811450-22-3

Similarity

N/A

ID: 180376

2-chloro-1-(5-methylthiophen-2-yl)ethan-1-one

$$$$ Data

M. F.

C7H7ClOS

Suppliers	Catalog Number
Chemik	CHH17513
Enamine	EN300-13126

Database	Data ID
PubChem	4962248

M. W.

174.64788

CAS

31772-42-6

Similarity

N/A

ID: 180377

1-(2-amino-5-chlorophenyl)ethan-1-one

$$$$ Data

M. F.

C8H8ClNO

Suppliers	Catalog Number
Chemik	CHB71239

Database	Data ID
PubChem	13528343

M. W.

169.60822

CAS

1685-19-4

Similarity

N/A

ID: 180378

(2-fluoro-4-methoxyphenyl)methanamine hydrochloride

$$$$ Data

M. F.

C8H11ClFNO

Suppliers	Catalog Number
Chemik	CHB58005
Enamine	EN300-106409

Database	Data ID
PubChem	53435164

M. W.

191.6304432

CAS

937783-85-2

Similarity

N/A

ID: 180379

1-bromo-3-(3-bromophenyl)benzene

$$$$ Data

M. F.

C12H8Br2

Suppliers	Catalog Number
Chemik	CHB54038

Database	Data ID
PubChem	153987

M. W.

311.99992

CAS

16400-51-4

Similarity

N/A

ID: 180380

3-bromo-5-iodopyridin-2-amine

$$$$ Data

M. F.

C5H4BrIN2

Suppliers	Catalog Number
Chemik	CHH00250
Bide Pharmatech	BD85206
A&J Pharmtech	AJA-O24164

Database	Data ID
PubChem	17609441

M. W.

298.90713

CAS

697300-73-5

Similarity

N/A

ID: 180381

3-chloro-4-nitrophenol

$$$$ Data

M. F.

C6H4ClNO3

Suppliers	Catalog Number
Enamine	EN300-56891

Database	Data ID
PubChem	10283

M. W.

173.55386

CAS

Similarity

N/A

ID: 180382

methyl (2R)-2-amino-3-(methylsulfanyl)propanoate hydrochloride

$$$$ Data

M. F.

C5H12ClNO2S

Suppliers	Catalog Number
Chemik	CHO0164

Database	Data ID
PubChem	2763147

M. W.

185.67228

CAS

34017-27-1

Similarity

N/A

ID: 180383

pentyltriphenylphosphanium bromide

$$$$ Data

M. F.

C23H26BrP

Suppliers	Catalog Number
Alfa Aesar	A12534
Chemik	CHB85625
Bide Pharmatech	BD1588

Database	Data ID
PubChem	2724565

M. W.

413.330301

CAS

21406-61-1

Similarity

N/A

ID: 180384

1,4-dichloro-2-ethenylbenzene

$$$$ Data

M. F.

C8H6Cl2

Suppliers	Catalog Number
Chemik	CHB70310

Database	Data ID
PubChem	14294

M. W.

173.03924

CAS

1123-84-8

Similarity

N/A

ID: 180385

4-(bromomethyl)pyridine

$$$$ Data

M. F.

C6H6BrN

Suppliers	Catalog Number
Chemik	CHH00287
Bide Pharmatech	BD160044

Database	Data ID
PubChem	642799

M. W.

172.02254

CAS

54751-01-8

Similarity

N/A

ID: 180386

3-(bromomethyl)pyridine

$$$$ Data

M. F.

C6H6BrN

Suppliers	Catalog Number
ChemBridge	4034752
Chemik	CHH00292

Database	Data ID
PubChem	245934

M. W.

172.02254

CAS

69966-55-8

Similarity

N/A

ID: 180387

2-(bromomethyl)pyridine

$$$$ Data

M. F.

C6H6BrN

Suppliers	Catalog Number
Chemik	CHH00306

Database	Data ID
PubChem	564209

M. W.

172.02254

CAS

55401-97-3

Similarity

N/A

ID: 180388

6-methyloctan-1-ol

$$$$ Data

M. F.

C9H20O

Suppliers	Catalog Number
Chemik	CHO0166

Database	Data ID
PubChem	520908

M. W.

144.2545

CAS

38514-05-5

Similarity

N/A

ID: 180389

1-bromo-4,5-dimethyl-2-nitrobenzene

$$$$ Data

M. F.

C8H8BrNO2

Suppliers	Catalog Number
Chemik	CHB54039

Database	Data ID
PubChem	825937

M. W.

230.05862

CAS

53938-24-2

Similarity

N/A

ID: 180390

4-bromopyridine-2-sulfonyl chloride

$$$$ Data

M. F.

C5H3BrClNO2S

Suppliers	Catalog Number
Chemik	CHH00320
A&J Pharmtech	AJA-O38152

Database	Data ID
PubChem	53302031

M. W.

256.50482

CAS

1060808-87-8

Similarity

N/A

ID: 180391

4,6-dichloro-2-ethylpyrimidin-5-amine

$$$$ Data

M. F.

C6H7Cl2N3

Suppliers	Catalog Number
Chemik	CHH06055
Bide Pharmatech	BD227920
A&J Pharmtech	AJA-O1428

Database	Data ID
PubChem	522047

M. W.

192.04588

CAS

6237-96-3

Similarity

N/A

ID: 180392

trichloropyrimidin-5-amine

$$$$ Data

M. F.

C4H2Cl3N3

Suppliers	Catalog Number
Chemik	CHH06056
A&J Pharmtech	AJA-O5697

Database	Data ID
PubChem	13392155

M. W.

198.43778

CAS

91322-00-8

Similarity

N/A

ID: 180393

4,6-dichloro-2-ethyl-5-nitropyrimidine

$$$$ Data

M. F.

C6H5Cl2N3O2

Suppliers	Catalog Number
Chemik	CHH06057
Bide Pharmatech	BD236880

Database	Data ID
PubChem	230647

M. W.

222.0288

CAS

6237-95-2

Similarity

N/A

ID: 180394

3-bromo-4-(bromomethyl)benzonitrile

$$$$ Data

M. F.

C8H5Br2N

Suppliers	Catalog Number
Chemik	CHB27348
Enamine	EN300-121424

Database	Data ID
PubChem	288436

M. W.

274.94

CAS

89892-39-7

Similarity

N/A

ID: 180395

1-bromo-3-(bromomethyl)-5-(trifluoromethyl)benzene

$$$$ Data

M. F.

C8H5Br2F3

Suppliers	Catalog Number
Chemik	CHB00135

Database	Data ID
PubChem	22324272

M. W.

317.9285096

CAS

954123-46-7

Similarity

N/A

ID: 180396

1,4-bis(dichloromethyl)benzene

$$$$ Data

M. F.

C8H6Cl4

Suppliers	Catalog Number
Chemik	CHB00143

Database	Data ID
PubChem	81884

M. W.

243.94524

CAS

Similarity

N/A

ID: 180397

1-bromo-3-(chloromethyl)-5-fluorobenzene

$$$$ Data

M. F.

C7H5BrClF

Suppliers	Catalog Number
Chemik	CHB00431

Database	Data ID
PubChem	43248500

M. W.

223.4700032

CAS

1094651-50-9

Similarity

N/A

ID: 180398

2-chloro-1-(chloromethyl)-4-(trifluoromethoxy)benzene

$$$$ Data

M. F.

C8H5Cl2F3O

Suppliers	Catalog Number
Chemik	CHB00145

Database	Data ID
PubChem	66545387

M. W.

245.0259096

CAS

Similarity

N/A

ID: 180399

Data

M. F.

C9H8ClN

Suppliers

Catalog Number

Database	Data ID
PubChem	11744991

M. W.

165.61952

CAS

Similarity

N/A

ID: 180400

1-(chloromethyl)-2-fluoro-3-nitrobenzene

$$$$ Data

M. F.

C7H5ClFNO2

Suppliers	Catalog Number
Chemik	CHB00149

Database	Data ID
PubChem	29919249

M. W.

189.5715032

CAS

1020718-00-6

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