Chembase list of 866358 unique molecular structures

$$$$ Data

M. F.

C8H7NO2S

Suppliers	Catalog Number
Sigma Aldrich	699993
Matrix Scientific	036147

Database	Data ID
PubChem	2772389

M. W.

181.21168

CAS

49559-83-3

Similarity

N/A

ID: 33402

5-tert-butyl-1,3-benzoxazole-2-thiol

$$$$ Data

M. F.

C11H13NOS

Suppliers	Catalog Number
Matrix Scientific	036148

Database	Data ID
PubChem	10798380

M. W.

207.29202

CAS

Similarity

N/A

ID: 33403

2,5-dichloro-1,3-benzoxazole

$$$$ Data More

M. F.

C7H3Cl2NO

Suppliers	Catalog Number
ChemBridge	3003003
Matrix Scientific	036149
Bide Pharmatech	BD20439

Database	Data ID
PubChem	10397578

M. W.

188.01082

CAS

3621-81-6

Similarity

N/A

ID: 33404

5-tert-butyl-2-chloro-1,3-benzoxazole

$$$$ Data

M. F.

C11H12ClNO

Suppliers	Catalog Number
Matrix Scientific	036150

Database	Data ID
PubChem	10656027

M. W.

209.67208

CAS

Similarity

N/A

ID: 33405

5-methoxy-2-(methylsulfanyl)-1,3-benzoxazole

$$$$ Data

M. F.

C9H9NO2S

Suppliers	Catalog Number
Matrix Scientific	036151

Database	Data ID
PubChem	25219185

M. W.

195.23826

CAS

Similarity

N/A

ID: 33406

ethyl 2-[(6,7-difluoro-1,3-benzoxazol-2-yl)sulfanyl]acetate

$$$$ Data

M. F.

C11H9F2NO3S

Suppliers	Catalog Number
Matrix Scientific	036152

Database	Data ID
PubChem	25219186

M. W.

273.2558664

CAS

Similarity

N/A

ID: 33407

6-chloro-1,3-benzoxazole-2-thiol

$$$$ Data

M. F.

C7H4ClNOS

Suppliers	Catalog Number
Matrix Scientific	036153
A&J Pharmtech	AJA-O40142

Database	Data ID
PubChem	2119214

M. W.

185.63076

CAS

22876-20-6

Similarity

N/A

ID: 33408

2-[(5-tert-butyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide

$$$$ Data

M. F.

C13H16N2O2S

Suppliers	Catalog Number
Matrix Scientific	036154

Database	Data ID
PubChem	25219187

M. W.

264.34334

CAS

Similarity

N/A

ID: 33409

5-chloro-2-(methylsulfanyl)-1,3-benzoxazole

$$$$ Data

M. F.

C8H6ClNOS

Suppliers	Catalog Number
Matrix Scientific	036155

Database	Data ID
PubChem	46398

M. W.

199.65734

CAS

Similarity

N/A

ID: 33410

ethyl 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetate

$$$$ Data

M. F.

C11H10ClNO3S

Suppliers	Catalog Number
Matrix Scientific	036156

Database	Data ID
PubChem	1475252

M. W.

271.72

CAS

Similarity

N/A

ID: 33411

2-cyano-N,N-diethylacetamide

$$$$ Data

M. F.

C7H12N2O

Suppliers	Catalog Number
Matrix Scientific	036157
TRC	D444140
Enamine	EN300-08341

Database	Data ID
PubChem	3854515

M. W.

140.18298

CAS

26391-06-0

Similarity

N/A

ID: 33412

3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile

$$$$ Data

M. F.

C8H13N3O

Suppliers	Catalog Number
Matrix Scientific	036158
Enamine	EN300-01349

Database	Data ID
PubChem	2345031

M. W.

167.20832

CAS

15029-34-2

Similarity

N/A

ID: 33413

2-cyano-N-cyclohexyl-N-methylacetamide

$$$$ Data

M. F.

C10H16N2O

Suppliers	Catalog Number
Matrix Scientific	036159
Enamine	EN300-75463

Database	Data ID
PubChem	24705833

M. W.

180.24684

CAS

Similarity

N/A

ID: 33414

2-cyano-N-methylacetamide

$$$$ Data More

M. F.

C4H6N2O

Suppliers	Catalog Number
Matrix Scientific	036160
Apollo Scientific	OR21454
Enamine	EN300-07044

Database	Data ID
PubChem	80622

M. W.

98.10324

CAS

6330-25-2

Similarity

N/A

ID: 33415

methyl 3-[(2-methoxyethyl)(methyl)amino]propanoate

$$$$ Data

M. F.

C8H17NO3

Suppliers	Catalog Number
Matrix Scientific	036161

Database	Data ID
PubChem	25219188

M. W.

175.22548

CAS

Similarity

N/A

ID: 33416

methyl 2-methyl-3-(1H-pyrazol-1-yl)propanoate

$$$$ Data

M. F.

C8H12N2O2

Suppliers	Catalog Number
Matrix Scientific	036162

Database	Data ID
PubChem	12971575

M. W.

168.19308

CAS

Similarity

N/A

ID: 33417

4-methyl-2-[(E)-2-(4-methylphenyl)diazen-1-yl]aniline

$$$$ Data

M. F.

C14H15N3

Suppliers	Catalog Number
Matrix Scientific	036163
Enamine	EN300-02355

Database	Data ID
PubChem	571869

M. W.

225.289

CAS

58010-91-6

Similarity

N/A

ID: 33418

2-methyl-3-[methyl(propan-2-yl)amino]propanoic acid hydrochloride

$$$$ Data

M. F.

C8H18ClNO2

Suppliers	Catalog Number
Matrix Scientific	036164

Database	Data ID
PubChem	44118487

M. W.

195.68702

CAS

Similarity

N/A

ID: 33419

2-methyl-3-(piperidin-1-yl)propanoic acid hydrochloride

$$$$ Data

M. F.

C9H18ClNO2

Suppliers	Catalog Number
Matrix Scientific	036165
InterBioScreen	BB_SC-2753
Enamine	EN300-41363

Database	Data ID
PubChem	43810764

M. W.

207.69772

CAS

Similarity

N/A

ID: 33420

3-[ethyl(methyl)amino]-2-methylpropanoic acid hydrochloride

$$$$ Data

M. F.

C7H16ClNO2

Suppliers	Catalog Number
Matrix Scientific	036166

Database	Data ID
PubChem	44118488

M. W.

181.66044

CAS

Similarity

N/A

ID: 33421

3-(dimethylamino)-2-methylpropanoic acid hydrochloride

$$$$ Data

M. F.

C6H14ClNO2

Suppliers	Catalog Number
Matrix Scientific	036167

Database	Data ID
PubChem	44118489

M. W.

167.63386

CAS

Similarity

N/A

ID: 33422

3-[ethyl(methyl)amino]propanoic acid hydrochloride

$$$$ Data

M. F.

C6H14ClNO2

Suppliers	Catalog Number
Matrix Scientific	036168
Enamine	EN300-75961

Database	Data ID
PubChem	44118490

M. W.

167.63386

CAS

Similarity

N/A

ID: 33423

3-[methyl(propan-2-yl)amino]propanoic acid hydrochloride

$$$$ Data

M. F.

C7H16ClNO2

Suppliers	Catalog Number
Matrix Scientific	036169

Database	Data ID
PubChem	44118491

M. W.

181.66044

CAS

Similarity

N/A

ID: 33424

[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methanamine

$$$$ Data

M. F.

C8H8N4S

Suppliers	Catalog Number
ChemBridge	4028335
Matrix Scientific	036170

Database	Data ID
PubChem	25219191

M. W.

192.24092

CAS

Similarity

N/A

ID: 33425

2-[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]ethan-1-amine

$$$$ Data

M. F.

C9H10N4S

Suppliers	Catalog Number
ChemBridge	4027202
Matrix Scientific	036171

Database	Data ID
PubChem	25219192

M. W.

206.2675

CAS

1060817-06-2

Similarity

N/A

ID: 33426

2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethan-1-amine dihydrochloride

$$$$ Data

M. F.

C8H16Cl2N2S

Suppliers	Catalog Number
Matrix Scientific	036172

Database	Data ID
PubChem	46736897

M. W.

243.19704

CAS

Similarity

N/A

ID: 33427

ethyl(1,3-thiazol-4-ylmethyl)amine

$$$$ Data

M. F.

C6H10N2S

Suppliers	Catalog Number
Matrix Scientific	036173

Database	Data ID
PubChem	25219194

M. W.

142.222

CAS

Similarity

N/A

ID: 33428

(dimethyl-1,3-thiazol-5-yl)methanamine dihydrochloride

$$$$ Data

M. F.

C6H12Cl2N2S

Suppliers	Catalog Number
Matrix Scientific	036174

Database	Data ID
PubChem	46736898

M. W.

215.14388

CAS

Similarity

N/A

ID: 33429

[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]methanamine dihydrochloride

$$$$ Data

M. F.

C7H14Cl2N2OS

Suppliers	Catalog Number
Matrix Scientific	036175

Database	Data ID
PubChem	46736899

M. W.

245.16986

CAS

Similarity

N/A

ID: 33430

[4-methyl-2-(propan-2-yl)-1,3-thiazol-5-yl]methanamine dihydrochloride

$$$$ Data

M. F.

C8H16Cl2N2S

Suppliers	Catalog Number
Matrix Scientific	036176

Database	Data ID
PubChem	46736900

M. W.

243.19704

CAS

Similarity

N/A

ID: 33431

(5-ethyl-1,2,4-oxadiazol-3-yl)methanamine hydrochloride

$$$$ Data

M. F.

C5H10ClN3O

Suppliers	Catalog Number
Matrix Scientific	036177

Database	Data ID
PubChem	46736901

M. W.

163.6054

CAS

Similarity

N/A

ID: 33432

methyl[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]amine

$$$$ Data

M. F.

C10H11N3O

Suppliers	Catalog Number
ChemBridge	4013178
Matrix Scientific	036178

Database	Data ID
PubChem	25219198

M. W.

189.21384

CAS

Similarity

N/A

ID: 33433

methyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})amine hydrochloride

$$$$ Data

M. F.

C8H16ClN3O

Suppliers	Catalog Number
Matrix Scientific	036179

Database	Data ID
PubChem	46736902

M. W.

205.68514

CAS

Similarity

N/A

ID: 33434

[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amine hydrochloride

$$$$ Data

M. F.

C9H16ClN3O

Suppliers	Catalog Number
Matrix Scientific	036180

Database	Data ID
PubChem	46736903

M. W.

217.69584

CAS

Similarity

N/A

ID: 33435

[(5-methyl-1,2,4-oxadiazol-3-yl)methyl](propan-2-yl)amine hydrochloride

$$$$ Data

M. F.

C7H14ClN3O

Suppliers	Catalog Number
Matrix Scientific	036181

Database	Data ID
PubChem	46736904

M. W.

191.65856

CAS

Similarity

N/A

ID: 33436

ethyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine

$$$$ Data

M. F.

C6H11N3O

Suppliers	Catalog Number
ChemBridge	4012593
Matrix Scientific	036182

Database	Data ID
PubChem	25219202

M. W.

141.17104

CAS

Similarity

N/A

ID: 33437

1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine

$$$$ Data

M. F.

C8H14N4O

Suppliers	Catalog Number
ChemBridge	4010261
Matrix Scientific	036183

Database	Data ID
PubChem	16228162

M. W.

182.22296

CAS

915924-34-4

Similarity

N/A

ID: 33438

ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})amine

$$$$ Data

M. F.

C9H17N3O

Suppliers	Catalog Number
ChemBridge	4017803
Matrix Scientific	036184

Database	Data ID
PubChem	25219203

M. W.

183.25078

CAS

915925-33-6

Similarity

N/A

ID: 33439

ethyl[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]amine

$$$$ Data

M. F.

C8H15N3O

Suppliers	Catalog Number
ChemBridge	4017798
Matrix Scientific	036185

Database	Data ID
PubChem	25219204

M. W.

169.2242

CAS

915925-27-8

Similarity

N/A

ID: 33440

[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methanamine

$$$$ Data

M. F.

C9H8ClN3O

Suppliers	Catalog Number
Matrix Scientific	036186

Database	Data ID
PubChem	22308692

M. W.

209.63232

CAS

Similarity

N/A

ID: 33441

[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]methanamine

$$$$ Data

M. F.

C11H13N3O

Suppliers	Catalog Number
Matrix Scientific	036187

Database	Data ID
PubChem	25219205

M. W.

203.24042

CAS

Similarity

N/A

ID: 33442

(5-cyclohexyl-1,2,4-oxadiazol-3-yl)methanamine

$$$$ Data

M. F.

C9H15N3O

Suppliers	Catalog Number
Matrix Scientific	036188

Database	Data ID
PubChem	17604998

M. W.

181.2349

CAS

Similarity

N/A

ID: 33443

(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methanamine

$$$$ Data

M. F.

C8H13N3O

Suppliers	Catalog Number
ChemBridge	4017808
Matrix Scientific	036189

Database	Data ID
PubChem	25219206

M. W.

167.20832

CAS

Similarity

N/A

ID: 33444

[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methanamine

$$$$ Data

M. F.

C10H11N3O2

Suppliers	Catalog Number
Matrix Scientific	036190
Enamine	EN300-70556

Database	Data ID
PubChem	17604973

M. W.

205.21324

CAS

Similarity

N/A

ID: 33445

[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methanamine

$$$$ Data

M. F.

C10H11N3O

Suppliers	Catalog Number
Matrix Scientific	036191

Database	Data ID
PubChem	17604969

M. W.

189.21384

CAS

Similarity

N/A

ID: 33446

ethyl({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl})amine hydrochloride

$$$$ Data

M. F.

C7H14ClN3O2

Suppliers	Catalog Number
Matrix Scientific	036192

Database	Data ID
PubChem	46736905

M. W.

207.65796

CAS

Similarity

N/A

ID: 33447

[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methanamine hydrochloride

$$$$ Data

M. F.

C5H10ClN3O2

Suppliers	Catalog Number
Matrix Scientific	036193

Database	Data ID
PubChem	46736906

M. W.

179.6048

CAS

Similarity

N/A

ID: 33448

{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methanamine hydrochloride

$$$$ Data

M. F.

C5H10ClN3OS

Suppliers	Catalog Number
Matrix Scientific	036194

Database	Data ID
PubChem	46736907

M. W.

195.6704

CAS

Similarity

N/A

ID: 33449

5-methyl-4H-1,2,4-triazol-3-amine

$$$$ Data More

M. F.

C3H6N4

Suppliers	Catalog Number
Matrix Scientific	036195
Key Organics	LC-0715
Apollo Scientific	OR01571

Database	Data ID
PubChem	234610

M. W.

98.10654

CAS

4923-01-7

Similarity

N/A

ID: 33450

4-methyl-1-(propan-2-yl)piperidine

$$$$ Data

M. F.

C9H19N

Suppliers	Catalog Number
Matrix Scientific	036196

Database	Data ID
PubChem	18712856

M. W.

141.25386

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