Chembase list of 866358 unique molecular structures

$$$$

M. F.

C6H9N3O

Suppliers	Catalog Number
A&J Pharmtech	AJA-O24034

Database

Data ID

M. W.

139.15516

CAS

39247-89-7

Similarity

N/A

ID: 806402

N-(4-chloro-6-methylpyrimidin-2-yl)-N-methylmethanesulfonamide

$$$$

M. F.

C7H10ClN3O2S

Suppliers	Catalog Number
A&J Pharmtech	AJA-O24035

Database

Data ID

M. W.

235.6912

CAS

1196154-10-5

Similarity

N/A

ID: 806403

2-(bromomethyl)-1-chloro-4-iodobenzene

$$$$

M. F.

C7H5BrClI

Suppliers	Catalog Number
A&J Pharmtech	AJA-O24038

Database

Data ID

M. W.

331.37607

CAS

793695-85-9

Similarity

N/A

ID: 806404

1-methyl-4-nitro-1H-indole

$$$$

M. F.

C9H8N2O2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O24039

Database

Data ID

M. W.

176.17202

CAS

91482-63-2

Similarity

N/A

ID: 806405

2-amino-3,5,6-trimethylbenzonitrile

$$$$

M. F.

C10H12N2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O24042

Database

Data ID

M. W.

160.21568

CAS

349453-50-5

Similarity

N/A

ID: 806406

2-amino-3,5-dimethylbenzonitrile

$$$$

M. F.

C9H10N2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O24043

Database

Data ID

M. W.

146.1891

CAS

146351-93-1

Similarity

N/A

ID: 806407

1-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]ethan-1-one

$$$$

M. F.

C7H10N2OS

Suppliers	Catalog Number
A&J Pharmtech	AJA-O24044

Database

Data ID

M. W.

170.2321

CAS

94284-66-9

Similarity

N/A

ID: 806408

2-amino-6-nitrobenzonitrile

$$$$

M. F.

C7H5N3O2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O24045

Database

Data ID

M. W.

163.1335

CAS

63365-23-1

Similarity

N/A

ID: 806409

N-(2-cyano-3-nitrophenyl)acetamide

$$$$

M. F.

C9H7N3O3

Suppliers	Catalog Number
A&J Pharmtech	AJA-O24046

Database

Data ID

M. W.

205.17018

CAS

77326-60-4

Similarity

N/A

ID: 806410

2-methyl-4-(morpholin-4-yl)-6-nitroaniline

$$$$

M. F.

C11H15N3O3

Suppliers	Catalog Number
A&J Pharmtech	AJA-O24050

Database

Data ID

M. W.

237.2551

CAS

468741-20-0

Similarity

N/A

ID: 806411

6-amino-5,6,7,8-tetrahydronaphthalen-2-ol

$$$$

M. F.

C10H13NO

Suppliers	Catalog Number
A&J Pharmtech	AJA-O24051

Database

Data ID

M. W.

163.21632

CAS

70312-01-5

Similarity

N/A

ID: 806412

5-amino-5,6,7,8-tetrahydronaphthalen-2-ol

$$$$

M. F.

C10H13NO

Suppliers	Catalog Number
A&J Pharmtech	AJA-O24052

Database

Data ID

M. W.

163.21632

CAS

765861-94-7

Similarity

N/A

ID: 806413

4-chloro-6-methyl-3-nitro-1,2-dihydropyridin-2-one

$$$$

M. F.

C6H5ClN2O3

Suppliers	Catalog Number
A&J Pharmtech	AJA-O24053

Database

Data ID

M. W.

188.5685

CAS

95835-64-6

Similarity

N/A

ID: 806414

4-amino-6-methyl-3-nitro-1,2-dihydropyridin-2-one

$$$$

M. F.

C6H7N3O3

Suppliers	Catalog Number
A&J Pharmtech	AJA-O24054

Database

Data ID

M. W.

169.13808

CAS

63897-15-4

Similarity

N/A

ID: 806415

6-methyl-4-(methylamino)-3-nitro-1,2-dihydropyridin-2-one

$$$$

M. F.

C7H9N3O3

Suppliers	Catalog Number
A&J Pharmtech	AJA-O24055

Database

Data ID

M. W.

183.16466

CAS

1196152-98-3

Similarity

N/A

ID: 806416

4-(dimethylamino)-6-methyl-3-nitro-1,2-dihydropyridin-2-one

$$$$

M. F.

C8H11N3O3

Suppliers	Catalog Number
A&J Pharmtech	AJA-O24056

Database

Data ID

M. W.

197.19124

CAS

1196151-30-0

Similarity

N/A

ID: 806417

N-(4-amino-2-ethoxyphenyl)acetamide

$$$$

M. F.

C10H14N2O2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O24057

Database

Data ID

M. W.

194.23036

CAS

848655-78-7

Similarity

N/A

ID: 806418

(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)methanol

$$$$

M. F.

C9H9FO2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O24058

Database

Data ID

M. W.

168.1649632

CAS

1196155-52-8

Similarity

N/A

ID: 806419

6-fluoro-3,4-dihydro-2H-1-benzopyran

$$$$

M. F.

C9H9FO

Suppliers	Catalog Number
A&J Pharmtech	AJA-O24059

Database

Data ID

M. W.

152.1655632

CAS

82070-01-7

Similarity

N/A

ID: 806420

6-fluoro-3,4-dihydro-2H-1-benzopyran-8-carbaldehyde

$$$$

M. F.

C10H9FO2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O24060

Database

Data ID

M. W.

180.1756632

CAS

82060-91-1

Similarity

N/A

ID: 806421

6-fluoro-3,4-dihydro-2H-1-benzopyran-8-ol

$$$$

M. F.

C9H9FO2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O24061

Database

Data ID

M. W.

168.1649632

CAS

188826-25-7

Similarity

N/A

ID: 806422

(6-fluoro-3,4-dihydro-2H-1-benzopyran-8-yl)methanol

$$$$

M. F.

C10H11FO2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O24062

Database

Data ID

M. W.

182.1915432

CAS

1196147-64-4

Similarity

N/A

ID: 806423

6-bromo-1,2,3,4-tetrahydroquinoline-2-thione

$$$$

M. F.

C9H8BrNS

Suppliers	Catalog Number
A&J Pharmtech	AJA-O24063

Database

Data ID

M. W.

242.13552

CAS

19205-72-2

Similarity

N/A

ID: 806424

6-methyl-1,2-dihydroquinolin-2-one

$$$$

M. F.

C10H9NO

Suppliers	Catalog Number
A&J Pharmtech	AJA-O24065

Database

Data ID

M. W.

159.18456

CAS

4053-34-3

Similarity

N/A

ID: 806425

2-chloroquinoline-6-carbaldehyde

$$$$

M. F.

C10H6ClNO

Suppliers	Catalog Number
A&J Pharmtech	AJA-O24067

Database

Data ID

M. W.

191.61374

CAS

791626-59-0

Similarity

N/A

ID: 806426

8-iodo-1,2,3,4-tetrahydroquinolin-4-one

$$$$

M. F.

C9H8INO

Suppliers	Catalog Number
A&J Pharmtech	AJA-O24068

Database

Data ID

M. W.

273.07039

CAS

328546-78-7

Similarity

N/A

ID: 806427

8-methoxy-3,4-dihydro-2H-1-benzopyran-3-one

$$$$

M. F.

C10H10O3

Suppliers	Catalog Number
A&J Pharmtech	AJA-O24069

Database

Data ID

M. W.

178.1846

CAS

91520-00-2

Similarity

N/A

ID: 806428

2-(1H-imidazol-2-yl)benzonitrile

$$$$

M. F.

C10H7N3

Suppliers	Catalog Number
A&J Pharmtech	AJA-O24071

Database

Data ID

M. W.

169.18268

CAS

204078-65-9

Similarity

N/A

ID: 806429

2-(1H-pyrazol-1-yl)benzamide

$$$$

M. F.

C10H9N3O

Suppliers	Catalog Number
A&J Pharmtech	AJA-O24072

Database

Data ID

M. W.

187.19796

CAS

25660-61-1

Similarity

N/A

ID: 806430

5-chloro-2-(1H-1,2,4-triazol-1-yl)benzonitrile

$$$$

M. F.

C9H5ClN4

Suppliers	Catalog Number
A&J Pharmtech	AJA-O24073

Database

Data ID

M. W.

204.6158

CAS

449758-31-0

Similarity

N/A

ID: 806431

(3-chloro-5-nitrophenyl)methanol

$$$$

M. F.

C7H6ClNO3

Suppliers	Catalog Number
A&J Pharmtech	AJA-O24075

Database

Data ID

M. W.

187.58044

CAS

79944-62-0

Similarity

N/A

ID: 806432

N''-[4-(chloromethyl)-1,3-thiazol-2-yl]guanidine

$$$$

M. F.

C5H7ClN4S

Suppliers	Catalog Number
A&J Pharmtech	AJA-O24077

Database

Data ID

M. W.

190.65388

CAS

81152-53-6

Similarity

N/A

ID: 806433

3-tert-butyl-4-hydroxy-2,5-dihydrofuran-2-one

$$$$

M. F.

C8H12O3

Suppliers	Catalog Number
A&J Pharmtech	AJA-O24079

Database

Data ID

M. W.

156.17908

CAS

114908-93-9

Similarity

N/A

ID: 806434

3-(hydroxymethyl)-1H-pyrazol-5-ol

$$$$

M. F.

C4H6N2O2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O24080

Database

Data ID

M. W.

114.10264

CAS

70498-81-6

Similarity

N/A

ID: 806435

4-tert-butyl-3-(hydroxymethyl)-1H-pyrazol-5-ol

$$$$

M. F.

C8H14N2O2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O24081

Database

Data ID

M. W.

170.20896

CAS

265643-77-4

Similarity

N/A

ID: 806436

pyrazine-2,5-diol

$$$$

M. F.

C4H4N2O2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O24082

Database

Data ID

M. W.

112.08676

CAS

134434-28-9

Similarity

N/A

ID: 806437

dimethylpyrazine-2,5-diol

$$$$

M. F.

C6H8N2O2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O24083

Database

Data ID

M. W.

140.13992

CAS

89532-72-9

Similarity

N/A

ID: 806438

2,5-dichloro-3,6-dimethylpyrazine

$$$$

M. F.

C6H6Cl2N2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O24084

Database

Data ID

M. W.

177.03124

CAS

27023-19-4

Similarity

N/A

ID: 806439

4-chloro-8-nitroquinazoline

$$$$

M. F.

C8H4ClN3O2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O24088

Database

Data ID

M. W.

209.58926

CAS

19815-18-0

Similarity

N/A

ID: 806440

5-(hydroxymethyl)furan-2-carbonitrile

$$$$

M. F.

C6H5NO2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O24090

Database

Data ID

M. W.

123.1094

CAS

89149-70-2

Similarity

N/A

ID: 806441

N-(7-methoxynaphthalen-1-yl)acetamide

$$$$

M. F.

C13H13NO2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O24092

Database

Data ID

M. W.

215.24782

CAS

93189-18-5

Similarity

N/A

ID: 806442

1-chloro-7-methoxynaphthalene

$$$$

M. F.

C11H9ClO

Suppliers	Catalog Number
A&J Pharmtech	AJA-O24093

Database

Data ID

M. W.

192.64156

CAS

550998-27-1

Similarity

N/A

ID: 806443

(2-chloro-3-nitrophenyl)methanol

$$$$

M. F.

C7H6ClNO3

Suppliers	Catalog Number
A&J Pharmtech	AJA-O24094

Database

Data ID

M. W.

187.58044

CAS

89639-98-5

Similarity

N/A

ID: 806444

1-[2-(chloromethyl)-5-phenylfuran-3-yl]ethan-1-one

$$$$

M. F.

C13H11ClO2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O24097

Database

Data ID

M. W.

234.67824

CAS

281198-93-4

Similarity

N/A

ID: 806445

1-[2-(ethoxymethyl)-5-phenylfuran-3-yl]ethan-1-one

$$$$

M. F.

C15H16O3

Suppliers	Catalog Number
A&J Pharmtech	AJA-O24098

Database

Data ID

M. W.

244.28574

CAS

281198-94-5

Similarity

N/A

ID: 806446

2-amino-3-(4-bromo-3-hydroxy-1,2-oxazol-5-yl)propanoic acid

$$$$

M. F.

C6H7BrN2O4

Suppliers	Catalog Number
A&J Pharmtech	AJA-O24099

Database

Data ID

M. W.

251.03478

CAS

77006-30-5

Similarity

N/A

ID: 806447

dimethyl-1,2,4-oxadiazole

$$$$

M. F.

C4H6N2O

Suppliers	Catalog Number
A&J Pharmtech	AJA-O24101

Database

Data ID

M. W.

98.10324

CAS

10403-80-2

Similarity

N/A

ID: 806448

5-chloro-3-methyl-1,2,4-oxadiazole

$$$$

M. F.

C3H3ClN2O

Suppliers	Catalog Number
A&J Pharmtech	AJA-O24102

Database

Data ID

M. W.

118.52172

CAS

67869-91-4

Similarity

N/A

ID: 806449

dichloro-1,2,4-oxadiazole

$$$$

M. F.

C2Cl2N2O

Suppliers	Catalog Number
A&J Pharmtech	AJA-O24103

Database

Data ID

M. W.

138.9402

CAS

37579-29-6

Similarity

N/A

ID: 806450

2-amino-7-(dimethylamino)-4-methyl-4H-chromene-3-carbonitrile

$$$$

M. F.

C13H15N3O

Suppliers	Catalog Number
A&J Pharmtech	AJA-O24106

Database

Data ID

M. W.

229.2777

CAS

1196153-03-3

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