Chembase list of 866358 unique molecular structures

$$$$

M. F.

C7H9BrN2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O38011

Database

Data ID

M. W.

201.06376

CAS

1086382-76-4

Similarity

N/A

ID: 815652

4-nitro-2,3-dihydro-1H-isoindole hydrochloride

$$$$

M. F.

C8H9ClN2O2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O38012

Database

Data ID

M. W.

200.62226

CAS

1159826-78-4

Similarity

N/A

ID: 815653

3-(oxan-4-yl)propan-1-amine

$$$$

M. F.

C8H17NO

Suppliers	Catalog Number
A&J Pharmtech	AJA-O38014

Database

Data ID

M. W.

143.22668

CAS

1086393-62-5

Similarity

N/A

ID: 815654

CAS_611187-01-0,611187-02-1 molecular structure

7-nitro-1,2,3,4-tetrahydroisoquinoline-1,3-dione

$$$$

M. F.

C9H6N2O4

Suppliers	Catalog Number
A&J Pharmtech	AJA-O38020

Database

Data ID

M. W.

206.15494

CAS

611187-01-0,611187-02-1

Similarity

N/A

ID: 815655

1-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-indol-1-yl]ethan-1-one

$$$$

M. F.

C16H22BNO3

Suppliers	Catalog Number
A&J Pharmtech	AJA-O38021

Database

Data ID

M. W.

287.16178

CAS

937591-32-7

Similarity

N/A

ID: 815656

(2-methyl-1,3-oxazol-5-yl)methanamine

$$$$

M. F.

C5H8N2O

Suppliers	Catalog Number
A&J Pharmtech	AJA-O38022

Database

Data ID

M. W.

112.12982

CAS

141567-36-4

Similarity

N/A

ID: 815657

2-chloro-4-methylpyridine-3-carboxylic acid

$$$$

M. F.

C7H6ClNO2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O38024

Database

Data ID

M. W.

171.58104

CAS

142266-63-5

Similarity

N/A

ID: 815658

4,6-bis(trifluoromethyl)pyridine-2-carboxylic acid

$$$$

M. F.

C8H3F6NO2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O38026

Database

Data ID

M. W.

259.1053392

CAS

1092346-60-5

Similarity

N/A

ID: 815659

(1R)-10-methyl-3,10-diazabicyclo[4.3.1]decan-4-one

$$$$

M. F.

C9H16N2O

Suppliers	Catalog Number
A&J Pharmtech	AJA-O38027

Database

Data ID

M. W.

168.23614

CAS

1465-09-4

Similarity

N/A

ID: 815660

(2S)-2-methylmorpholine hydrochloride

$$$$

M. F.

C5H12ClNO

Suppliers	Catalog Number
A&J Pharmtech	AJA-O38034

Database

Data ID

M. W.

137.60788

CAS

1147108-99-3

Similarity

N/A

ID: 815661

(2R)-2-methylmorpholine hydrochloride

$$$$

M. F.

C5H12ClNO

Suppliers	Catalog Number
A&J Pharmtech	AJA-O38035

Database

Data ID

M. W.

137.60788

CAS

168038-14-0

Similarity

N/A

ID: 815662

6-(dimethylamino)-2,3-dihydro-1H-inden-1-one

$$$$

M. F.

C11H13NO

Suppliers	Catalog Number
A&J Pharmtech	AJA-O38036

Database

Data ID

M. W.

175.22702

CAS

58161-22-1

Similarity

N/A

ID: 815663

6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-one

$$$$

M. F.

C11H9F3O

Suppliers	Catalog Number
A&J Pharmtech	AJA-O38038

Database

Data ID

M. W.

214.1837696

CAS

62620-71-7

Similarity

N/A

ID: 815664

4-[(3R)-pyrrolidin-3-yl]morpholine

$$$$

M. F.

C8H16N2O

Suppliers	Catalog Number
A&J Pharmtech	AJA-O38039

Database

Data ID

M. W.

156.22544

CAS

511295-94-6

Similarity

N/A

ID: 815665

4-[(3S)-pyrrolidin-3-yl]morpholine

$$$$

M. F.

C8H16N2O

Suppliers	Catalog Number
A&J Pharmtech	AJA-O38040

Database

Data ID

M. W.

156.22544

CAS

216669-67-9

Similarity

N/A

ID: 815666

1-[(3R)-pyrrolidin-3-yl]piperidine

$$$$

M. F.

C9H18N2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O38041

Database

Data ID

M. W.

154.25262

CAS

913812-09-6

Similarity

N/A

ID: 815667

1-[(3S)-pyrrolidin-3-yl]piperidine

$$$$

M. F.

C9H18N2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O38042

Database

Data ID

M. W.

154.25262

CAS

917560-78-2

Similarity

N/A

ID: 815668

6-(trifluoromethyl)-9H-purine

$$$$

M. F.

C6H3F3N4

Suppliers	Catalog Number
A&J Pharmtech	AJA-O38045

Database

Data ID

M. W.

188.1100296

CAS

672-41-3

Similarity

N/A

ID: 815669

(4-chloropyrimidin-2-yl)methanol

$$$$

M. F.

C5H5ClN2O

Suppliers	Catalog Number
A&J Pharmtech	AJA-O38046

Database

Data ID

M. W.

144.559

CAS

1093880-89-7

Similarity

N/A

ID: 815670

2-(chloromethyl)-3-fluoropyridine

$$$$

M. F.

C6H5ClFN

Suppliers	Catalog Number
A&J Pharmtech	AJA-O38048

Database

Data ID

M. W.

145.5620032

CAS

149489-32-7

Similarity

N/A

ID: 815671

1-(2-bromoethyl)-1H-1,2,3-triazole

$$$$

M. F.

C4H6BrN3

Suppliers	Catalog Number
A&J Pharmtech	AJA-O38051

Database

Data ID

M. W.

176.01454

CAS

1083172-01-3

Similarity

N/A

ID: 815672

1-(2-chloroethyl)-1H-1,2,3-triazole

$$$$

M. F.

C4H6ClN3

Suppliers	Catalog Number
A&J Pharmtech	AJA-O38052

Database

Data ID

M. W.

131.56354

CAS

70501-79-0

Similarity

N/A

ID: 815673

methyl 3-amino-2,2-dimethylpropanoate

$$$$

M. F.

C6H13NO2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O38053

Database

Data ID

M. W.

131.17292

CAS

25307-82-8

Similarity

N/A

ID: 815674

1,7-naphthyridine-2-carboxylic acid

$$$$

M. F.

C9H6N2O2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O38054

Database

Data ID

M. W.

174.15614

CAS

316155-87-0

Similarity

N/A

ID: 815675

5-bromoisoquinolin-1-ol

$$$$

M. F.

C9H6BrNO

Suppliers	Catalog Number
A&J Pharmtech	AJA-O38055

Database

Data ID

M. W.

224.05404

CAS

190777-77-6

Similarity

N/A

ID: 815676

4-(3-aminophenyl)morpholin-3-one

$$$$

M. F.

C10H12N2O2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O38057

Database

Data ID

M. W.

192.21448

CAS

1082495-22-4

Similarity

N/A

ID: 815677

2-(2-chlorophenyl)propan-2-amine

$$$$

M. F.

C9H12ClN

Suppliers	Catalog Number
A&J Pharmtech	AJA-O38059

Database

Data ID

M. W.

169.65128

CAS

50481-48-6

Similarity

N/A

ID: 815678

4-[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]piperidine

$$$$

M. F.

C10H17N3O

Suppliers	Catalog Number
A&J Pharmtech	AJA-O38060

Database

Data ID

M. W.

195.26148

CAS

1082899-74-8

Similarity

N/A

ID: 815679

tert-butyl (4R)-4-carbamoyl-1,3-thiazolidine-3-carboxylate

$$$$

M. F.

C9H16N2O3S

Suppliers	Catalog Number
A&J Pharmtech	AJA-O38062

Database

Data ID

M. W.

232.29994

CAS

61434-85-3

Similarity

N/A

ID: 815680

tert-butyl (4S)-4-carbamoyl-1,3-thiazolidine-3-carboxylate

$$$$

M. F.

C9H16N2O3S

Suppliers	Catalog Number
A&J Pharmtech	AJA-O38063

Database

Data ID

M. W.

232.29994

CAS

739365-93-6

Similarity

N/A

ID: 815681

tert-butyl (4S)-4-cyano-1,3-thiazolidine-3-carboxylate

$$$$

M. F.

C9H14N2O2S

Suppliers	Catalog Number
A&J Pharmtech	AJA-O38064

Database

Data ID

M. W.

214.28466

CAS

884006-57-9

Similarity

N/A

ID: 815682

benzyl N-(3-methyl-1H-pyrazol-5-yl)carbamate

$$$$

M. F.

C12H13N3O2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O38065

Database

Data ID

M. W.

231.25052

CAS

739365-99-2

Similarity

N/A

ID: 815683

(3-chloro-5-acetamidophenyl)methyl acetate

$$$$

M. F.

C11H12ClNO3

Suppliers	Catalog Number
A&J Pharmtech	AJA-O38066

Database

Data ID

M. W.

241.67088

CAS

400605-46-1

Similarity

N/A

ID: 815684

methyl 4-hydroxy-2-methylquinoline-3-carboxylate

$$$$

M. F.

C12H11NO3

Suppliers	Catalog Number
A&J Pharmtech	AJA-O38067

Database

Data ID

M. W.

217.22064

CAS

50593-07-2

Similarity

N/A

ID: 815685

methyl 4-chloro-2-methylquinoline-3-carboxylate

$$$$

M. F.

C12H10ClNO2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O38068

Database

Data ID

M. W.

235.6663

CAS

50593-08-3

Similarity

N/A

ID: 815686

ethyl 4-chloro-2-phenylquinoline-3-carboxylate

$$$$

M. F.

C18H14ClNO2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O38069

Database

Data ID

M. W.

311.76226

CAS

50593-13-0

Similarity

N/A

ID: 815687

ethyl 7-chloro-4-hydroxy-2-methylquinoline-3-carboxylate

$$$$

M. F.

C13H12ClNO3

Suppliers	Catalog Number
A&J Pharmtech	AJA-O38070

Database

Data ID

M. W.

265.69228

CAS

50593-26-5

Similarity

N/A

ID: 815688

ethyl 4,7-dichloro-2-methylquinoline-3-carboxylate

$$$$

M. F.

C13H11Cl2NO2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O38071

Database

Data ID

M. W.

284.13794

CAS

50593-27-6

Similarity

N/A

ID: 815689

methyl 8-hydroxyquinoline-7-carboxylate

$$$$

M. F.

C11H9NO3

Suppliers	Catalog Number
A&J Pharmtech	AJA-O38072

Database

Data ID

M. W.

203.19406

CAS

73776-20-2

Similarity

N/A

ID: 815690

methyl 3-amino-5-hydroxypyrazine-2-carboxylate

$$$$

M. F.

C6H7N3O3

Suppliers	Catalog Number
A&J Pharmtech	AJA-O38073

Database

Data ID

M. W.

169.13808

CAS

1503-03-3

Similarity

N/A

ID: 815691

methyl 3-amino-6-chloro-5-methanesulfinylpyrazine-2-carboxylate

$$$$

M. F.

C7H8ClN3O3S

Suppliers	Catalog Number
A&J Pharmtech	AJA-O38074

Database

Data ID

M. W.

249.67472

CAS

1503-05-5

Similarity

N/A

ID: 815692

methyl 3-amino-6-chloro-5-hydroxypyrazine-2-carboxylate

$$$$

M. F.

C6H6ClN3O3

Suppliers	Catalog Number
A&J Pharmtech	AJA-O38075

Database

Data ID

M. W.

203.58314

CAS

1503-04-4

Similarity

N/A

ID: 815693

methyl 3-amino-6-chloro-5-methoxypyrazine-2-carboxylate

$$$$

M. F.

C7H8ClN3O3

Suppliers	Catalog Number
A&J Pharmtech	AJA-O38076

Database

Data ID

M. W.

217.60972

CAS

2038-34-8

Similarity

N/A

ID: 815694

methyl 3-amino-5-methoxypyrazine-2-carboxylate

$$$$

M. F.

C7H9N3O3

Suppliers	Catalog Number
A&J Pharmtech	AJA-O38077

Database

Data ID

M. W.

183.16466

CAS

1130-99-0

Similarity

N/A

ID: 815695

methyl 2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate

$$$$

M. F.

C8H11NO3

Suppliers	Catalog Number
A&J Pharmtech	AJA-O38078

Database

Data ID

M. W.

169.17784

CAS

181306-05-8

Similarity

N/A

ID: 815696

3,5-diaminopyridin-2-ol dihydrochloride

$$$$

M. F.

C5H9Cl2N3O

Suppliers	Catalog Number
A&J Pharmtech	AJA-O38081

Database

Data ID

M. W.

198.05046

CAS

5997-97-7

Similarity

N/A

ID: 815697

methyl 4-methylquinoline-3-carboxylate

$$$$

M. F.

C12H11NO2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O38082

Database

Data ID

M. W.

201.22124

CAS

18936-34-0

Similarity

N/A

ID: 815698

methyl 4-formylquinoline-3-carboxylate

$$$$

M. F.

C12H9NO3

Suppliers	Catalog Number
A&J Pharmtech	AJA-O38083

Database

Data ID

M. W.

215.20476

CAS

81355-40-0

Similarity

N/A

ID: 815699

tert-butyl N-[(3R)-2-oxopyrrolidin-3-yl]carbamate

$$$$

M. F.

C9H16N2O3

Suppliers	Catalog Number
A&J Pharmtech	AJA-O38084

Database

Data ID

M. W.

200.23494

CAS

251938-49-5

Similarity

N/A

ID: 815700

ethyl 2-(3-aminopyridin-2-yl)acetate

$$$$

M. F.

C9H12N2O2

Suppliers	Catalog Number
A&J Pharmtech	AJA-O38087

Database

Data ID

M. W.

180.20378

CAS

295327-27-4

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