Chembase list of 866358 unique molecular structures

$$$$ Data

M. F.

C4H9N3S

Suppliers	Catalog Number
MP Biomedicals	05220206
Matrix Scientific	056882
Apollo Scientific	OR4563

Database	Data ID
PubChem	1551250

M. W.

131.19936

CAS

3766-55-0

Similarity

N/A

ID: 52252

2-aminobenzamide

$$$$ Data More

M. F.

C7H8N2O

Suppliers	Catalog Number
Sigma Aldrich	A89804
MP Biomedicals	05215416
Alfa Aesar	A14756

Database	Data ID
PubChem	6942

M. W.

136.15122

CAS

88-68-6

Similarity

N/A

ID: 52253

4-aminobenzamide

$$$$ Data More

M. F.

C7H8N2O

Suppliers	Catalog Number
Sigma Aldrich	284572
Alfa Aesar	A12594
Matrix Scientific	056884

Database	Data ID
PubChem	76079

M. W.

136.15122

CAS

2835-68-9

Similarity

N/A

ID: 52254

2-aminobenzohydrazide

$$$$ Data More

M. F.

C7H9N3O

Suppliers	Catalog Number
Sigma Aldrich	565490
MP Biomedicals	05220213
Alfa Aesar	A10805

Database	Data ID
PubChem	94728

M. W.

151.16586

CAS

1904-58-1

Similarity

N/A

ID: 52255

4-benzoylaniline

$$$$ Data More

M. F.

C13H11NO

Suppliers	Catalog Number
Sigma Aldrich	A41402 07030
MP Biomedicals	05215411
Alfa Aesar	A13757

Database	Data ID
PubChem	14346

M. W.

197.23254

CAS

444317-48-0

Similarity

N/A

ID: 52256

3-(aminomethyl)aniline

$$$$ Data More

M. F.

C7H10N2

Suppliers	Catalog Number
Sigma Aldrich	721492
Matrix Scientific	056887
Apollo Scientific	OR16072

Database	Data ID
PubChem	4628831

M. W.

122.1677

CAS

4403-70-7

Similarity

N/A

ID: 52257

3-amino-4-methoxy-N-phenylbenzamide

$$$$ Data More

M. F.

C14H14N2O2

Suppliers	Catalog Number
MP Biomedicals	05203567
Alfa Aesar	A19168
Matrix Scientific	056888

Database	Data ID
PubChem	8426

M. W.

242.27316

CAS

120-35-4

Similarity

N/A

ID: 52258

pyridin-2-amine

$$$$ Data More

M. F.

C5H6N2

Suppliers	Catalog Number
Sigma Aldrich	A77997 A77989 09340 (more...)
MP Biomedicals	02150364 05206286
Alfa Aesar	A12374

Database	Data ID
Wikipedia	2-Aminopyridine
PubChem	10439

M. W.

94.11454

CAS

504-29-0

Similarity

N/A

ID: 52259

(dimethoxymethyl)benzene

$$$$ Data More

M. F.

C9H12O2

Suppliers	Catalog Number
Sigma Aldrich	381438 226076 W212806 (more...)
Alfa Aesar	A11009
Matrix Scientific	056890

Database	Data ID
PubChem	62375

M. W.

152.19038

CAS

1125-88-8

Similarity

N/A

ID: 52260

2,3,5,6,8,9,11,12,14,15-decahydro-1,4,7,10,13,16-benzohexaoxacyclooctadecine

$$$$ Data More

M. F.

C16H24O6

Suppliers	Catalog Number
Sigma Aldrich	372293 12338
Alfa Aesar	A16223
Matrix Scientific	056891

Database	Data ID
PubChem	585779

M. W.

312.35816

CAS

14098-24-9

Similarity

N/A

ID: 52261

N-[(phenylcarbamoyl)amino]benzamide

$$$$ Data

M. F.

C14H13N3O2

Suppliers	Catalog Number
Matrix Scientific	056892
Apollo Scientific	OR7416

Database	Data ID
PubChem	702135

M. W.

255.27192

CAS

1152-32-5

Similarity

N/A

ID: 52262

N-[(carbamoylamino)methanethioyl]benzamide

$$$$ Data

M. F.

C9H9N3O2S

Suppliers	Catalog Number
Matrix Scientific	056893
Apollo Scientific	OR9211

Database	Data ID
PubChem	2735472

M. W.

223.25166

CAS

41835-24-9

Similarity

N/A

ID: 52263

benzyl 4-hydroxybenzoate

$$$$ Data More

M. F.

C14H12O3

Suppliers	Catalog Number
Sigma Aldrich	380709 54670
Alfa Aesar	A11735
Matrix Scientific	056894

Database	Data ID
PubChem	7180

M. W.

228.24328

CAS

94-18-8

Similarity

N/A

ID: 52264

[4-(benzyloxy)phenyl]methanol

$$$$ Data More

M. F.

C14H14O2

Suppliers	Catalog Number
Sigma Aldrich	187372 13613
Alfa Aesar	A14949
Matrix Scientific	056895

Database	Data ID
PubChem	70043

M. W.

214.25976

CAS

836-43-1

Similarity

N/A

ID: 52265

1-isothiocyanato-3-phenylbenzene

$$$$ Data

M. F.

C13H9NS

Suppliers	Catalog Number
Matrix Scientific	056897

Database	Data ID
PubChem	23424511

M. W.

211.28226

CAS

Similarity

N/A

ID: 52266

1-(chloromethyl)-4-phenylbenzene

$$$$ Data More

M. F.

C13H11Cl

Suppliers	Catalog Number
Sigma Aldrich	C52276 25108
Matrix Scientific	056898
Apollo Scientific	OR6777

Database	Data ID
PubChem	15463

M. W.

202.67944

CAS

1667-11-4

Similarity

N/A

ID: 52267

2-bromobenzohydrazide

$$$$ Data

M. F.

C7H7BrN2O

Suppliers	Catalog Number
Alfa Aesar	L00937
Matrix Scientific	056899

Database	Data ID
PubChem	101460

M. W.

215.04728

CAS

29418-67-5

Similarity

N/A

ID: 52268

3-bromobenzohydrazide

$$$$ Data More

M. F.

C7H7BrN2O

Suppliers	Catalog Number
Sigma Aldrich	259888
Alfa Aesar	A19628
Matrix Scientific	056900

Database	Data ID
PubChem	520941

M. W.

215.04728

CAS

39115-96-3

Similarity

N/A

ID: 52269

1-bromo-3-(chloromethyl)benzene

$$$$ Data More

M. F.

C7H6BrCl

Suppliers	Catalog Number
Sigma Aldrich	448079
Alfa Aesar	L12458
Matrix Scientific	056901

Database	Data ID
PubChem	523059

M. W.

205.47954

CAS

932-77-4

Similarity

N/A

ID: 52270

{[(2-bromophenyl)methyl]sulfanyl}carbonitrile

$$$$ Data

M. F.

C8H6BrNS

Suppliers	Catalog Number
Matrix Scientific	056902

Database	Data ID
PubChem	10846948

M. W.

228.10894

CAS

Similarity

N/A

ID: 52271

{[(3-bromophenyl)methyl]sulfanyl}carbonitrile

$$$$ Data

M. F.

C8H6BrNS

Suppliers	Catalog Number
Matrix Scientific	056903

Database	Data ID
PubChem	45040710

M. W.

228.10894

CAS

Similarity

N/A

ID: 52272

{[(4-bromophenyl)methyl]sulfanyl}carbonitrile

$$$$ Data

M. F.

C8H6BrNS

Suppliers	Catalog Number
Matrix Scientific	056904

Database	Data ID
PubChem	4061252

M. W.

228.10894

CAS

Similarity

N/A

ID: 52273

2-bromo-4-chlorobenzohydrazide

$$$$ Data

M. F.

C7H6BrClN2O

Suppliers	Catalog Number
Matrix Scientific	056905

Database	Data ID
PubChem	3913907

M. W.

249.49234

CAS

Similarity

N/A

ID: 52274

2-bromo-5-chlorobenzohydrazide

$$$$ Data

M. F.

C7H6BrClN2O

Suppliers	Catalog Number
Matrix Scientific	056906

Database	Data ID
PubChem	4286570

M. W.

249.49234

CAS

Similarity

N/A

ID: 52275

2-bromo-4-chlorobenzonitrile

$$$$ Data

M. F.

C7H3BrClN

Suppliers	Catalog Number
Matrix Scientific	056907

Database	Data ID
PubChem	23498524

M. W.

216.46242

CAS

57381-49-4

Similarity

N/A

ID: 52276

2-bromo-5-chlorobenzonitrile

$$$$ Data More

M. F.

C7H3BrClN

Suppliers	Catalog Number
Matrix Scientific	056908
Apollo Scientific	OR6705
Chemik	CHB27316

Database	Data ID
PubChem	10330944

M. W.

216.46242

CAS

57381-37-0

Similarity

N/A

ID: 52277

3-bromo-4-chlorobenzonitrile

$$$$ Data

M. F.

C7H3BrClN

Suppliers	Catalog Number
Matrix Scientific	056909
Enamine	EN300-117960
Bide Pharmatech	BD158050

Database	Data ID
PubChem	29939720

M. W.

216.46242

CAS

948549-53-9

Similarity

N/A

ID: 52278

2-(2-bromo-4,5-dimethoxyphenyl)ethan-1-amine

$$$$ Data

M. F.

C10H14BrNO2

Suppliers	Catalog Number
Matrix Scientific	056910

Database	Data ID
PubChem	820370

M. W.

260.12766

CAS

63375-81-5

Similarity

N/A

ID: 52279

1-bromo-4-methoxy-2,3-dimethylbenzene

$$$$ Data

M. F.

C9H11BrO

Suppliers	Catalog Number
Sigma Aldrich	549800
Matrix Scientific	056911

Database	Data ID
PubChem	2752599

M. W.

215.08704

CAS

50638-48-7

Similarity

N/A

ID: 52280

1-bromo-4-methoxy-2,5-dimethylbenzene

$$$$ Data

M. F.

C9H11BrO

Suppliers	Catalog Number
Sigma Aldrich	519626
Matrix Scientific	056912
Enamine	EN300-129700

Database	Data ID
PubChem	2752598

M. W.

215.08704

CAS

58106-25-5

Similarity

N/A

ID: 52281

4-bromo-2-hydroxybenzoic acid

$$$$ Data More

M. F.

C7H5BrO3

Suppliers	Catalog Number
Sigma Aldrich	716421 708410
Matrix Scientific	056913
Apollo Scientific	OR15002

Database	Data ID
PubChem	268737

M. W.

217.0168

CAS

1666-28-0

Similarity

N/A

ID: 52282

4-bromo-2-(hydroxymethyl)phenol

$$$$ Data More

M. F.

C7H7BrO2

Suppliers	Catalog Number
Sigma Aldrich	197009
Alfa Aesar	A12344
Matrix Scientific	056914

Database	Data ID
PubChem	75342

M. W.

203.03328

CAS

2316-64-5

Similarity

N/A

ID: 52283

2-bromo-5-iodobenzonitrile

$$$$ Data

M. F.

C7H3BrIN

Suppliers	Catalog Number
Matrix Scientific	056915

Database	Data ID
PubChem	45040712

M. W.

307.91389

CAS

1252046-13-1

Similarity

N/A

ID: 52284

3-bromo-4-methoxybenzonitrile

$$$$ Data More

M. F.

C8H6BrNO

Suppliers	Catalog Number
Sigma Aldrich	385492
Alfa Aesar	A16698
Matrix Scientific	056916

Database	Data ID
PubChem	736049

M. W.

212.04334

CAS

117572-79-9

Similarity

N/A

ID: 52285

2-bromo-3-methylbenzohydrazide

$$$$ Data

M. F.

C8H9BrN2O

Suppliers	Catalog Number
Matrix Scientific	056917

Database	Data ID
PubChem	4298391

M. W.

229.07386

CAS

Similarity

N/A

ID: 52286

2-bromo-4-methylbenzohydrazide

$$$$ Data

M. F.

C8H9BrN2O

Suppliers	Catalog Number
Matrix Scientific	056918

Database	Data ID
PubChem	3439678

M. W.

229.07386

CAS

Similarity

N/A

ID: 52287

3-bromo-2-methylbenzohydrazide

$$$$ Data

M. F.

C8H9BrN2O

Suppliers	Catalog Number
Matrix Scientific	056919

Database	Data ID
PubChem	3335019

M. W.

229.07386

CAS

108485-07-0

Similarity

N/A

ID: 52288

4-bromo-3-methylbenzohydrazide

$$$$ Data

M. F.

C8H9BrN2O

Suppliers	Catalog Number
Matrix Scientific	056920

Database	Data ID
PubChem	3905887

M. W.

229.07386

CAS

148672-43-9

Similarity

N/A

ID: 52289

2-bromo-3-methylbenzonitrile

$$$$ Data

M. F.

C8H6BrN

Suppliers	Catalog Number
Sigma Aldrich	697176
Matrix Scientific	056921

Database	Data ID
PubChem	15469115

M. W.

196.04394

CAS

263159-64-4

Similarity

N/A

ID: 52290

3-bromo-2-methylbenzonitrile

$$$$ Data

M. F.

C8H6BrN

Suppliers	Catalog Number
Matrix Scientific	056922
Bide Pharmatech	BD167209

Database	Data ID
PubChem	23433537

M. W.

196.04394

CAS

52780-15-1

Similarity

N/A

ID: 52291

5-(2-bromo-4-methylphenyl)-1H-1,2,3,4-tetrazole

$$$$ Data

M. F.

C8H7BrN4

Suppliers	Catalog Number
Matrix Scientific	056923

Database	Data ID
PubChem	45040713

M. W.

239.07198

CAS

Similarity

N/A

ID: 52292

5-(4-bromo-2-methylphenyl)-1H-1,2,3,4-tetrazole

$$$$ Data

M. F.

C8H7BrN4

Suppliers	Catalog Number
Matrix Scientific	056924

Database	Data ID
PubChem	45040714

M. W.

239.07198

CAS

Similarity

N/A

ID: 52293

(2-bromo-4-methylphenyl)thiourea

$$$$ Data

M. F.

C8H9BrN2S

Suppliers	Catalog Number
Matrix Scientific	056925

Database	Data ID
PubChem	4011538

M. W.

245.13946

CAS

66644-79-9

Similarity

N/A

ID: 52294

(4-bromo-2-methylphenyl)thiourea

$$$$ Data

M. F.

C8H9BrN2S

Suppliers	Catalog Number
Alfa Aesar	L11774 L09619
Matrix Scientific	056926
Enamine	EN300-87384

Database	Data ID
PubChem	3457258

M. W.

245.13946

CAS

66644-79-9

Similarity

N/A

ID: 52295

4-bromo-2-methylbenzene-1-carbothioamide

$$$$ Data

M. F.

C8H8BrNS

Suppliers	Catalog Number
Sigma Aldrich	684740
Matrix Scientific	056927

Database	Data ID
PubChem	45040716

M. W.

230.12482

CAS

397845-03-3

Similarity

N/A

ID: 52296

4-(3-bromophenyl)butan-2-one

$$$$ Data

M. F.

C10H11BrO

Suppliers	Catalog Number
Matrix Scientific	056928

Database	Data ID
PubChem	260436

M. W.

227.09774

CAS

Similarity

N/A

ID: 52297

4-(4-bromophenyl)butan-2-one

$$$$ Data

M. F.

C10H11BrO

Suppliers	Catalog Number
Matrix Scientific	056929

Database	Data ID
PubChem	1051516

M. W.

227.09774

CAS

89201-84-3

Similarity

N/A

ID: 52298

1-(4-bromophenyl)-1H-pyrrole

$$$$ Data

M. F.

C10H8BrN

Suppliers	Catalog Number
Matrix Scientific	056930

Database	Data ID
PubChem	272435

M. W.

222.08122

CAS

5044-39-3

Similarity

N/A

ID: 52299

(4-bromophenyl)thiourea

$$$$ Data More

M. F.

C7H7BrN2S

Suppliers	Catalog Number
Alfa Aesar	L11163
Matrix Scientific	056931
Apollo Scientific	OR3093

Database	Data ID
PubChem	2735620

M. W.

231.11288

CAS

2646-30-2

Similarity

N/A

ID: 52300

(4-bromophenyl)urea

$$$$ Data More

M. F.

C7H7BrN2O

Suppliers	Catalog Number
Alfa Aesar	L11074
Matrix Scientific	056932
Apollo Scientific	OR3094

Database	Data ID
PubChem	16074

M. W.

215.04728

CAS

1967-25-5

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