Chembase list of 866358 unique molecular structures

$$$$

M. F.

C6H7ClN2O

Suppliers	Catalog Number
A&J Pharmtech	AJA-O20488 AJA-O12624

Database

Data ID

M. W.

158.58558

CAS

87273-20-9

Similarity

N/A

ID: 798902

6-chloro-5-methylpyridine-2-carbonitrile

$$$$

M. F.

C7H5ClN2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O12625

Database

Data ID

M. W.

152.581

CAS

875293-89-3

Similarity

N/A

ID: 798903

3-bromo-5-methoxy-4-methylpyridine

$$$$

M. F.

C7H8BrNO

Suppliers	Catalog Number
A&J Pharmtech	AJA-O12626

Database

Data ID

M. W.

202.04852

CAS

70201-49-9

Similarity

N/A

ID: 798904

5,6-dimethylpyridin-3-amine

$$$$

M. F.

C7H10N2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O12628

Database

Data ID

M. W.

122.1677

CAS

66093-07-0

Similarity

N/A

ID: 798905

4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)-1H-pyrazole

$$$$

M. F.

C10H14BF3N2O2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O12630

Database

Data ID

M. W.

262.0365696

CAS

1046831-98-4

Similarity

N/A

ID: 798906

5-hydroxy-6-methylpyridine-3-carboxylic acid

$$$$

M. F.

C7H7NO3

Suppliers	Catalog Number
A&J Pharmtech	AJA-O12631

Database

Data ID

M. W.

153.13538

CAS

7428-22-0

Similarity

N/A

ID: 798907

5-bromo-1,3-oxazole-4-carboxylic acid

$$$$

M. F.

C4H2BrNO3

Suppliers	Catalog Number
A&J Pharmtech	AJA-O12634

Database

Data ID

M. W.

191.96758

CAS

1240611-09-9

Similarity

N/A

ID: 798908

1,2,3,4-tetrahydro-2,7-naphthyridine dihydrochloride

$$$$

M. F.

C8H12Cl2N2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O12636 AJA-O14649

Database

Data ID

M. W.

207.10028

CAS

449175-32-0

Similarity

N/A

ID: 798909

5-tert-butylpyridin-2-ol

$$$$

M. F.

C9H13NO

Suppliers	Catalog Number
A&J Pharmtech	AJA-O12637

Database

Data ID

M. W.

151.20562

CAS

1159819-76-7

Similarity

N/A

ID: 798910

6-bromoisoquinolin-4-ol

$$$$

M. F.

C9H6BrNO

Suppliers	Catalog Number
A&J Pharmtech	AJA-O12642

Database

Data ID

M. W.

224.05404

CAS

1015070-56-0

Similarity

N/A

ID: 798911

5,6,7,8-tetrahydro-1,7-naphthyridine dihydrochloride

$$$$

M. F.

C8H12Cl2N2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O12644 AJA-O14650

Database

Data ID

M. W.

207.10028

CAS

13623-85-3

Similarity

N/A

ID: 798912

6-cyano-2-(trifluoromethyl)pyridine-3-carboxylic acid

$$$$

M. F.

C8H3F3N2O2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O12645

Database

Data ID

M. W.

216.1168296

CAS

1211537-27-7

Similarity

N/A

ID: 798913

2-chloro-6-methoxypyridine-3-carbaldehyde

$$$$

M. F.

C7H6ClNO2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O18516 AJA-O12646

Database

Data ID

M. W.

171.58104

CAS

95652-80-5

Similarity

N/A

ID: 798914

6-bromo-2-methoxypyridine-3-carboxylic acid

$$$$

M. F.

C7H6BrNO3

Suppliers	Catalog Number
A&J Pharmtech	AJA-O36976 AJA-O12647

Database

Data ID

M. W.

232.03144

CAS

1060806-62-3

Similarity

N/A

ID: 798915

3-(chloromethyl)-2-(trifluoromethyl)pyridine

$$$$

M. F.

C7H5ClF3N

Suppliers	Catalog Number
A&J Pharmtech	AJA-O12650 AJA-O37656

Database

Data ID

M. W.

195.5695096

CAS

1060814-58-5

Similarity

N/A

ID: 798916

4-chloro-6-fluoropyridine-3-carbaldehyde

$$$$

M. F.

C6H3ClFNO

Suppliers	Catalog Number
A&J Pharmtech	AJA-O12653

Database

Data ID

M. W.

159.5455232

CAS

1256824-38-0

Similarity

N/A

ID: 798917

4-bromo-6-chloropyridine-3-carbaldehyde

$$$$

M. F.

C6H3BrClNO

Suppliers	Catalog Number
A&J Pharmtech	AJA-O37379 AJA-O12654

Database

Data ID

M. W.

220.45112

CAS

1060805-64-2

Similarity

N/A

ID: 798918

(5-chloro-6-methoxypyridin-3-yl)boronic acid

$$$$

M. F.

C6H7BClNO3

Suppliers	Catalog Number
A&J Pharmtech	AJA-O12656 AJA-O32169

Database

Data ID

M. W.

187.38868

CAS

942438-89-3

Similarity

N/A

ID: 798919

4,6-dichloropyridin-2-ol

$$$$

M. F.

C5H3Cl2NO

Suppliers	Catalog Number
A&J Pharmtech	AJA-O37692 AJA-O12659

Database

Data ID

M. W.

163.98942

CAS

68963-75-7

Similarity

N/A

ID: 798920

tert-butyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-hydroxybutanoate

$$$$

M. F.

C13H25NO5

Suppliers	Catalog Number
A&J Pharmtech	AJA-O12664

Database

Data ID

M. W.

275.3413

CAS

81323-58-2

Similarity

N/A

ID: 798921

tert-butyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-sulfanylbutanoate

$$$$

M. F.

C13H25NO4S

Suppliers	Catalog Number
A&J Pharmtech	AJA-O12665

Database

Data ID

M. W.

291.4069

CAS

630108-94-0

Similarity

N/A

ID: 798922

N-{[(5S)-3-(4-bromo-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide

$$$$

M. F.

C12H12BrFN2O3

Suppliers	Catalog Number
A&J Pharmtech	AJA-O12669

Database

Data ID

M. W.

331.1376832

CAS

856677-05-9

Similarity

N/A

ID: 798923

N-{[(5S)-3-(3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide

$$$$

M. F.

C12H13FN2O3

Suppliers	Catalog Number
A&J Pharmtech	AJA-O12673

Database

Data ID

M. W.

252.2416232

CAS

139071-79-7

Similarity

N/A

ID: 798924

(1-methoxy-1H-indol-3-yl)methanol

$$$$

M. F.

C10H11NO2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O12679

Database

Data ID

M. W.

177.19984

CAS

110139-35-0

Similarity

N/A

ID: 798925

3,4-dihydro-2H-spiro[isoquinoline-1,4'-piperidine]-3-one

$$$$

M. F.

C13H16N2O

Suppliers	Catalog Number
A&J Pharmtech	AJA-O12696

Database

Data ID

M. W.

216.27894

CAS

15142-87-7

Similarity

N/A

ID: 798926

tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate

$$$$

M. F.

C9H18N2O2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O12700 AJA-O15652

Database

Data ID

M. W.

186.25142

CAS

122536-76-9

Similarity

N/A

ID: 798927

5-methoxy-1,2,3,4-tetrahydroquinolin-2-one

$$$$

M. F.

C10H11NO2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O12701

Database

Data ID

M. W.

177.19984

CAS

30557-06-3

Similarity

N/A

ID: 798928

4-{[4-amino-3,5-bis(propan-2-yl)phenyl]methyl}-2,6-bis(propan-2-yl)aniline

$$$$

M. F.

C25H38N2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O12703

Database

Data ID

M. W.

366.58262

CAS

19900-69-7

Similarity

N/A

ID: 798929

5-fluoro-3H-spiro[2-benzofuran-1,4'-piperidine]-5'-one

$$$$

M. F.

C12H12FNO2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O12711

Database

Data ID

M. W.

221.2275832

CAS

707541-47-7

Similarity

N/A

ID: 798930

diethyl [2-(aminomethyl)phenyl]phosphonate

$$$$

M. F.

C11H18NO3P

Suppliers	Catalog Number
A&J Pharmtech	AJA-O12712

Database

Data ID

M. W.

243.239281

CAS

65538-42-3

Similarity

N/A

ID: 798931

2-methyl-1H-indol-6-amine

$$$$

M. F.

C9H10N2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O12713

Database

Data ID

M. W.

146.1891

CAS

102308-53-2

Similarity

N/A

ID: 798932

7-chloro-1H-indazol-6-ol

$$$$

M. F.

C7H5ClN2O

Suppliers	Catalog Number
A&J Pharmtech	AJA-O12715

Database

Data ID

M. W.

168.5804

CAS

705927-38-4

Similarity

N/A

ID: 798933

1,3-thiazolidine-2,5-dione

$$$$

M. F.

C3H3NO2S

Suppliers	Catalog Number
A&J Pharmtech	AJA-O12719

Database

Data ID

M. W.

117.12642

CAS

16874-97-8

Similarity

N/A

ID: 798934

1-oxo-1,3-dihydro-2-benzofuran-5-carbaldehyde

$$$$

M. F.

C9H6O3

Suppliers	Catalog Number
A&J Pharmtech	AJA-O12722

Database

Data ID

M. W.

162.14214

CAS

333333-34-9

Similarity

N/A

ID: 798935

1,2,3,4-tetrahydroisoquinoline-4,6-diol

$$$$

M. F.

C9H11NO2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O12723

Database

Data ID

M. W.

165.18914

CAS

93202-93-8

Similarity

N/A

ID: 798936

(6S)-6-(hydroxymethyl)piperidin-2-one

$$$$

M. F.

C6H11NO2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O12724

Database

Data ID

M. W.

129.15704

CAS

128726-47-6

Similarity

N/A

ID: 798937

(1S)-1-cyclopropyl-2-methoxyethan-1-amine

$$$$

M. F.

C6H13NO

Suppliers	Catalog Number
A&J Pharmtech	AJA-O12725

Database

Data ID

M. W.

115.17352

CAS

1173690-15-7

Similarity

N/A

ID: 798938

ethyl 2-[3-(bromomethyl)phenyl]acetate

$$$$

M. F.

C11H13BrO2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O12729

Database

Data ID

M. W.

257.12372

CAS

140215-42-5

Similarity

N/A

ID: 798939

7-methoxy-1H-indole-4-carbonitrile

$$$$

M. F.

C10H8N2O

Suppliers	Catalog Number
A&J Pharmtech	AJA-O12731

Database

Data ID

M. W.

172.18332

CAS

85598-15-8

Similarity

N/A

ID: 798940

1-bromo-3,5-diethoxy-2-nitrobenzene

$$$$

M. F.

C10H12BrNO4

Suppliers	Catalog Number
A&J Pharmtech	AJA-O12743

Database

Data ID

M. W.

290.11058

CAS

N/A

Similarity

N/A

ID: 798941

5-bromo-1,3-diethoxy-2-nitrobenzene

$$$$

M. F.

C10H12BrNO4

Suppliers	Catalog Number
A&J Pharmtech	AJA-O12744

Database

Data ID

M. W.

290.11058

CAS

1121583-57-0

Similarity

N/A

ID: 798942

1-bromo-3,5-dimethoxy-2-nitrobenzene

$$$$

M. F.

C8H8BrNO4

Suppliers	Catalog Number
A&J Pharmtech	AJA-O12745

Database

Data ID

M. W.

262.05742

CAS

N/A

Similarity

N/A

ID: 798943

5-bromo-1,3-dimethoxy-2-nitrobenzene

$$$$

M. F.

C8H8BrNO4

Suppliers	Catalog Number
A&J Pharmtech	AJA-O12746

Database

Data ID

M. W.

262.05742

CAS

815632-47-4

Similarity

N/A

ID: 798944

2,3-difluoro-5-nitrophenol

$$$$

M. F.

C6H3F2NO3

Suppliers	Catalog Number
A&J Pharmtech	AJA-O12747

Database

Data ID

M. W.

175.0897264

CAS

1119455-04-7

Similarity

N/A

ID: 798945

difluoromethyl difluoromethanesulfonate

$$$$

M. F.

C2H2F4O3S

Suppliers	Catalog Number
A&J Pharmtech	AJA-O12748

Database

Data ID

M. W.

182.0940928

CAS

101817-80-5

Similarity

N/A

ID: 798946

5-(chlorodifluoromethyl)-2,3-dihydro-1H-1,4-diazepine

$$$$

M. F.

C6H7ClF2N2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O12750

Database

Data ID

M. W.

180.5829864

CAS

207113-13-1

Similarity

N/A

ID: 798947

5-(bromodifluoromethyl)-2,3-dihydro-1H-1,4-diazepine

$$$$

M. F.

C6H7BrF2N2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O12751

Database

Data ID

M. W.

225.0339864

CAS

207113-14-2

Similarity

N/A

ID: 798948

2-(bromodifluoromethyl)-1H-1,3-benzodiazole

$$$$

M. F.

C8H5BrF2N2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O12753

Database

Data ID

M. W.

247.0395064

CAS

235781-24-5

Similarity

N/A

ID: 798949

2-(chlorodifluoromethyl)-1,3-benzothiazole

$$$$

M. F.

C8H4ClF2NS

Suppliers	Catalog Number
A&J Pharmtech	AJA-O12754

Database

Data ID

M. W.

219.6388664

CAS

202396-46-1

Similarity

N/A

ID: 798950

2-(bromodifluoromethyl)-1,3-benzothiazole

$$$$

M. F.

C8H4BrF2NS

Suppliers	Catalog Number
A&J Pharmtech	AJA-O12755

Database

Data ID

M. W.

264.0898664

CAS

235781-28-9

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