Chembase list of 866358 unique molecular structures

$$$$ Data More

M. F.

C3H5N3O

Suppliers	Catalog Number
ChemBridge	4029899
Matrix Scientific	061226
Life Chemicals	F3334-0607

Database	Data ID
PubChem	28674

M. W.

99.0913

CAS

17647-70-0

Similarity

N/A

ID: 56052

4-(pyridin-2-yl)-1,2,5-oxadiazol-3-amine

$$$$ Data

M. F.

C7H6N4O

Suppliers	Catalog Number
Matrix Scientific	061227
Enamine	EN300-50851

Database	Data ID
PubChem	8027241

M. W.

162.14874

CAS

Similarity

N/A

ID: 56053

4-(pyridin-3-yl)-1,2,5-oxadiazol-3-amine

$$$$ Data

M. F.

C7H6N4O

Suppliers	Catalog Number
Matrix Scientific	061228

Database	Data ID
PubChem	1415523

M. W.

162.14874

CAS

131988-01-7

Similarity

N/A

ID: 56054

4-(pyridin-4-yl)-1,2,5-oxadiazol-3-amine

$$$$ Data

M. F.

C7H6N4O

Suppliers	Catalog Number
Matrix Scientific	061229

Database	Data ID
PubChem	25247730

M. W.

162.14874

CAS

Similarity

N/A

ID: 56055

4-(4-methoxyphenoxy)-1,2,5-oxadiazol-3-amine

$$$$ Data

M. F.

C9H9N3O3

Suppliers	Catalog Number
Matrix Scientific	061230

Database	Data ID
PubChem	2063436

M. W.

207.18606

CAS

Similarity

N/A

ID: 56056

ethyl 6-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate

$$$$ Data

M. F.

C9H8ClN3O2

Suppliers	Catalog Number
Matrix Scientific	061231

Database	Data ID
PubChem	16767382

M. W.

225.63172

CAS

936074-36-1

Similarity

N/A

ID: 56057

2-propylpyridine-4-carbothioamide

$$$$ Data More

M. F.

C9H12N2S

Suppliers	Catalog Number
Selleck Chemicals	S1881
Matrix Scientific	061232
InterBioScreen	BB_SC-2027 Bio-0786

Database	Data ID
PubChem	666418

M. W.

180.26998

CAS

14222-60-7

Similarity

N/A

ID: 56058

(E)-N-[1-(4-methyl-1,2,5-oxadiazol-3-yl)ethylidene]hydroxylamine

$$$$ Data

M. F.

C5H7N3O2

Suppliers	Catalog Number
Matrix Scientific	061233

Database	Data ID
PubChem	45076501

M. W.

141.12798

CAS

Similarity

N/A

ID: 56059

5-chloro-1-methyl-4-nitro-1H-imidazole

$$$$ Data More

M. F.

C4H4ClN3O2

Suppliers	Catalog Number
Sigma Aldrich	367532
Matrix Scientific	061234
Apollo Scientific	OR25467

Database	Data ID
PubChem	21010

M. W.

161.54646

CAS

4897-25-0

Similarity

N/A

ID: 56060

5-chloro-2,1,3-benzothiadiazole

$$$$ Data

M. F.

C6H3ClN2S

Suppliers	Catalog Number
Alfa Aesar	A18286
Matrix Scientific	061235

Database	Data ID
PubChem	284123

M. W.

170.61942

CAS

2207-32-1

Similarity

N/A

ID: 56061

methyl (2E)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

$$$$ Data

M. F.

C14H15NO5

Suppliers	Catalog Number
Matrix Scientific	061236

Database	Data ID
PubChem	2171856

M. W.

277.2726

CAS

Similarity

N/A

ID: 56062

1,3-diethyl 2-{[(2,3,4-trifluorophenyl)amino]methylidene}propanedioate

$$$$ Data

M. F.

C14H14F3NO4

Suppliers	Catalog Number
Matrix Scientific	061237

Database	Data ID
PubChem	2298790

M. W.

317.2604696

CAS

Similarity

N/A

ID: 56063

ethyl 6-formylpyrazolo[1,5-a]pyrimidine-3-carboxylate

$$$$ Data

M. F.

C10H9N3O3

Suppliers	Catalog Number
Matrix Scientific	061238

Database	Data ID
PubChem	46779155

M. W.

219.19676

CAS

1160264-04-9

Similarity

N/A

ID: 56064

3-phenylpyrazolo[1,5-a]pyrimidine-6-carbaldehyde

$$$$ Data

M. F.

C13H9N3O

Suppliers	Catalog Number
Matrix Scientific	061239

Database	Data ID
PubChem	46779156

M. W.

223.23006

CAS

Similarity

N/A

ID: 56065

4-methoxy-1,2,5-oxadiazol-3-amine

$$$$ Data

M. F.

C3H5N3O2

Suppliers	Catalog Number
Sigma Aldrich	CBR00076
ChemBridge	4029222
Matrix Scientific	061240

Database	Data ID
PubChem	575408

M. W.

115.0907

CAS

78350-48-8

Similarity

N/A

ID: 56066

2-methyl-4-phenyl-1H-imidazole

$$$$ Data

M. F.

C10H10N2

Suppliers	Catalog Number
ChemBridge	4030068
Matrix Scientific	061241
A&J Pharmtech	AJA-O11410

Database	Data ID
PubChem	594112

M. W.

158.1998

CAS

13739-48-5

Similarity

N/A

ID: 56067

2-methyl-4H-3,1-benzoxazin-4-one

$$$$ Data More

M. F.

C9H7NO2

Suppliers	Catalog Number
Sigma Aldrich	457752
MP Biomedicals	05223244
Matrix Scientific	061242

Database	Data ID
PubChem	68236

M. W.

161.15738

CAS

525-76-8

Similarity

N/A

ID: 56068

6-(furan-2-yl)-2,3-dihydropyridazin-3-one

$$$$ Data

M. F.

C8H6N2O2

Suppliers	Catalog Number
ChemBridge	4036338
Matrix Scientific	061243
InterBioScreen	BB_SC-8216

Database	Data ID
PubChem	8032595

M. W.

162.14544

CAS

38530-07-3

Similarity

N/A

ID: 56069

1-phenylpyrazolidin-3-one

$$$$ Data More

M. F.

C9H10N2O

Suppliers	Catalog Number
Sigma Aldrich	127914 79070
Alfa Aesar	A12089
Matrix Scientific	061244

Database	Data ID
Wikipedia	Phenidone
PubChem	7090

M. W.

162.1885

CAS

92-43-3

Similarity

N/A

ID: 56070

dichloro-2,5-dihydrofuran-2,5-dione

$$$$ Data More

M. F.

C4Cl2O3

Suppliers	Catalog Number
Sigma Aldrich	D65003 35920
MP Biomedicals	05202974
Matrix Scientific	061245

Database	Data ID
PubChem	70728

M. W.

166.947

CAS

1122-17-4

Similarity

N/A

ID: 56071

6-phenyl-2,3,4,5-tetrahydropyridazin-3-one

$$$$ Data

M. F.

C10H10N2O

Suppliers	Catalog Number
Sigma Aldrich	510599
Matrix Scientific	061246

Database	Data ID
PubChem	242935

M. W.

174.1992

CAS

1011-46-7

Similarity

N/A

ID: 56072

4,7-dimethyl-2,3-dihydro-1H-indole-2,3-dione

$$$$ Data More

M. F.

C10H9NO2

Suppliers	Catalog Number
ChemBridge	5226018
Matrix Scientific	061247
InterBioScreen	BB_NC-2429

Database	Data ID
PubChem	3264931

M. W.

175.18396

CAS

15540-90-6

Similarity

N/A

ID: 56073

4-methylcyclohex-4-ene-1,2-dicarboxylic acid

$$$$ Data

M. F.

C9H12O4

Suppliers	Catalog Number
MP Biomedicals	05208462
Matrix Scientific	061248

Database	Data ID
PubChem	263032

M. W.

184.18918

CAS

13468-88-7

Similarity

N/A

ID: 56074

3-methylcyclohex-4-ene-1,2-dicarboxylic acid

$$$$ Data

M. F.

C9H12O4

Suppliers	Catalog Number
Matrix Scientific	061249

Database	Data ID
PubChem	142459

M. W.

184.18918

CAS

40469-16-7

Similarity

N/A

ID: 56075

4-oxatetracyclo[5.3.2.0^{2,6}.0^{8,10}]dodec-11-ene-3,5-dione

$$$$ Data

M. F.

C11H10O3

Suppliers	Catalog Number
Matrix Scientific	061250
InterBioScreen	BB_SC-7380

Database	Data ID
PubChem	260032

M. W.

190.1953

CAS

24447-28-7

Similarity

N/A

ID: 56076

4-(furan-2-ylmethyl)-6-methyl-2,3-dihydropyridazin-3-one

$$$$ Data

M. F.

C10H10N2O2

Suppliers	Catalog Number
Matrix Scientific	061251
InterBioScreen	BB_SC-7399

Database	Data ID
PubChem	45495303

M. W.

190.1986

CAS

Similarity

N/A

ID: 56077

5-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol

$$$$ Data

M. F.

C9H9N3S

Suppliers	Catalog Number
Matrix Scientific	061252

Database	Data ID
PubChem	726995

M. W.

191.25286

CAS

Similarity

N/A

ID: 56078

2-cyclohexylbenzene-1,4-diol

$$$$ Data

M. F.

C12H16O2

Suppliers	Catalog Number
Matrix Scientific	061253

Database	Data ID
PubChem	348578

M. W.

192.25424

CAS

4197-75-5

Similarity

N/A

ID: 56079

butyl 3-aminobenzoate

$$$$ Data

M. F.

C11H15NO2

Suppliers	Catalog Number
Matrix Scientific	061254

Database	Data ID
PubChem	15914845

M. W.

193.2423

CAS

Similarity

N/A

ID: 56080

9H-fluorene-2,7-diamine

$$$$ Data More

M. F.

C13H12N2

Suppliers	Catalog Number
Sigma Aldrich	D17106 32980
MP Biomedicals	02150833 05205929
Alfa Aesar	H55402

Database	Data ID
PubChem	10679

M. W.

196.24778

CAS

13548-69-1

Similarity

N/A

ID: 56081

(2E)-3-(furan-2-yl)-1-phenylprop-2-en-1-one

$$$$ Data

M. F.

C13H10O2

Suppliers	Catalog Number
Matrix Scientific	061256
Apollo Scientific	OR13499

Database	Data ID
PubChem	5354164

M. W.

198.2173

CAS

717-21-5

Similarity

N/A

ID: 56082

4-bromo-2,3-dimethylaniline

$$$$ Data

M. F.

C8H10BrN

Suppliers	Catalog Number
Matrix Scientific	061257

Database	Data ID
PubChem	23436909

M. W.

200.0757

CAS

22364-25-6

Similarity

N/A

ID: 56083

4-bromo-3,5-dimethylaniline

$$$$ Data

M. F.

C8H10BrN

Suppliers	Catalog Number
Matrix Scientific	061258
Bide Pharmatech	BD94985

Database	Data ID
PubChem	12383117

M. W.

200.0757

CAS

59557-90-3

Similarity

N/A

ID: 56084

4-bromo-2,5-dimethylaniline

$$$$ Data

M. F.

C8H10BrN

Suppliers	Catalog Number
Matrix Scientific	061259
Apollo Scientific	OR3788

Database	Data ID
PubChem	8167130

M. W.

200.0757

CAS

30273-40-6

Similarity

N/A

ID: 56085

(2,5-dimethylphenyl)(phenyl)methanone

$$$$ Data

M. F.

C15H14O

Suppliers	Catalog Number
Matrix Scientific	061260
Enamine	EN300-17759

Database	Data ID
PubChem	256066

M. W.

210.27106

CAS

4044-60-4

Similarity

N/A

ID: 56086

4-(4-nitrophenyl)aniline

$$$$ Data

M. F.

C12H10N2O2

Suppliers	Catalog Number
Matrix Scientific	061261

Database	Data ID
PubChem	14593

M. W.

214.22

CAS

1211-40-1

Similarity

N/A

ID: 56087

4-chloro-5-(morpholin-4-yl)-2,3-dihydropyridazin-3-one

$$$$ Data

M. F.

C8H10ClN3O2

Suppliers	Catalog Number
Matrix Scientific	061262
InterBioScreen	BB_SC-7400

Database	Data ID
PubChem	248670

M. W.

215.6369

CAS

944-88-7

Similarity

N/A

ID: 56088

4-amino-6-(4-ethylphenyl)-2,3,4,5-tetrahydropyridazin-3-one

$$$$ Data

M. F.

C12H15N3O

Suppliers	Catalog Number
Matrix Scientific	061263

Database	Data ID
PubChem	43866303

M. W.

217.267

CAS

Similarity

N/A

ID: 56089

5-oxo-1-phenylpyrrolidine-3-carbohydrazide

$$$$ Data

M. F.

C11H13N3O2

Suppliers	Catalog Number
Matrix Scientific	061264

Database	Data ID
PubChem	3528512

M. W.

219.23982

CAS

Similarity

N/A

ID: 56090

2-bromo-N-(1,3-thiazol-2-yl)acetamide

$$$$ Data

M. F.

C5H5BrN2OS

Suppliers	Catalog Number
Matrix Scientific	061265

Database	Data ID
PubChem	304576

M. W.

221.075

CAS

73326-20-2

Similarity

N/A

ID: 56091

3-methyl-2-(phenylformamido)butanoic acid

$$$$ Data

M. F.

C12H15NO3

Suppliers	Catalog Number
Matrix Scientific	061266

Database	Data ID
PubChem	226682

M. W.

221.2524

CAS

2901-80-6

Similarity

N/A

ID: 56092

4-(2-bromophenyl)-1H-imidazole

$$$$ Data

M. F.

C9H7BrN2

Suppliers	Catalog Number
ChemBridge	4030627
Matrix Scientific	061267

Database	Data ID
PubChem	11816925

M. W.

223.06928

CAS

450415-78-8

Similarity

N/A

ID: 56093

4-amino-N-(2-methylphenyl)benzamide

$$$$ Data

M. F.

C14H14N2O

Suppliers	Catalog Number
ChemBridge	5249504
Matrix Scientific	061268

Database	Data ID
PubChem	120440

M. W.

226.27376

CAS

888-78-8

Similarity

N/A

ID: 56094

2,4-diamino-N-phenylbenzamide

$$$$ Data

M. F.

C13H13N3O

Suppliers	Catalog Number
Matrix Scientific	061269

Database	Data ID
PubChem	1380795

M. W.

227.26182

CAS

Similarity

N/A

ID: 56095

2-bromo-N-(2-methylphenyl)acetamide

$$$$ Data

M. F.

C9H10BrNO

Suppliers	Catalog Number
Matrix Scientific	061270

Database	Data ID
PubChem	219347

M. W.

228.0858

CAS

5332-69-4

Similarity

N/A

ID: 56096

2-bromo-N-(4-methylphenyl)acetamide

$$$$ Data

M. F.

C9H10BrNO

Suppliers	Catalog Number
ChemBridge	4023670
Matrix Scientific	061271

Database	Data ID
PubChem	94722

M. W.

228.0858

CAS

5343-65-7

Similarity

N/A

ID: 56097

2-bromo-N-(3-methylphenyl)acetamide

$$$$ Data

M. F.

C9H10BrNO

Suppliers	Catalog Number
ChemBridge	4023662
Matrix Scientific	061272

Database	Data ID
PubChem	225528

M. W.

228.0858

CAS

5439-17-8

Similarity

N/A

ID: 56098

4-bromo-2,6-diethylaniline

$$$$ Data

M. F.

C10H14BrN

Suppliers	Catalog Number
Matrix Scientific	061273

Database	Data ID
PubChem	611452

M. W.

228.12886

CAS

56746-19-1

Similarity

N/A

ID: 56099

5-phenyl-octahydro-2-benzofuran-1,3-dione

$$$$ Data

M. F.

C14H14O3

Suppliers	Catalog Number
Matrix Scientific	061274

Database	Data ID
PubChem	12553371

M. W.

230.25916

CAS

336185-24-1

Similarity

N/A

ID: 56100

4-(furan-2-amido)benzoic acid

$$$$ Data

M. F.

C12H9NO4

Suppliers	Catalog Number
Matrix Scientific	061275
Enamine	EN300-13554

Database	Data ID
PubChem	320932

M. W.

231.20416

CAS

5768-34-3

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