Chembase list of 866358 unique molecular structures

$$$$ Data

M. F.

C6H9N3O

Suppliers	Catalog Number
Apollo Scientific	OR40077
Bide Pharmatech	BD159584

Database	Data ID
PubChem	45789665

M. W.

139.15516

CAS

647843-58-1

Similarity

N/A

ID: 88152

3,5-dichloropyrazine-2-carboxylic acid

$$$$ Data

M. F.

C5H2Cl2N2O2

Suppliers	Catalog Number
Apollo Scientific	OR40078
Bide Pharmatech	BD212169
A&J Pharmtech	AJA-O21272 AJA-O12496

Database	Data ID
PubChem	22665536

M. W.

192.98758

CAS

312736-49-5

Similarity

N/A

ID: 88153

2-bromo-6-methoxypyrazine

$$$$ Data

M. F.

C5H5BrN2O

Suppliers	Catalog Number
Apollo Scientific	OR40079

Database	Data ID
PubChem	13319712

M. W.

189.01

CAS

Similarity

N/A

ID: 88154

2-[2-(4-methoxyphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

$$$$ Data

M. F.

C15H21BO3

Suppliers	Catalog Number
Alfa Aesar	H30373
Apollo Scientific	OR4008
A&J Pharmtech	AJA-O33301

Database	Data ID
PubChem	15419573

M. W.

260.13644

CAS

149777-83-3

Similarity

N/A

ID: 88155

3-amino-5-chloropyrazine-2-carbonitrile

$$$$ Data

M. F.

C5H3ClN4

Suppliers	Catalog Number
Apollo Scientific	OR40081
A&J Pharmtech	AJA-O18728

Database	Data ID
PubChem	15618933

M. W.

154.55712

CAS

54632-11-0

Similarity

N/A

ID: 88156

5-methylpyrazine-2-carbaldehyde

$$$$ Data More

M. F.

C6H6N2O

Suppliers	Catalog Number
ChemBridge	4039255
Apollo Scientific	OR40083
Enamine	EN300-101690

Database	Data ID
PubChem	13624977

M. W.

122.12464

CAS

50866-30-3

Similarity

N/A

ID: 88157

2-(bromomethyl)pyrazine

$$$$ Data

M. F.

C5H5BrN2

Suppliers	Catalog Number
Apollo Scientific	OR40084

Database	Data ID
PubChem	12752238

M. W.

173.0106

CAS

60023-35-0

Similarity

N/A

ID: 88158

(2S)-3,6-diethoxy-2-(propan-2-yl)-2,5-dihydropyrazine

$$$$ Data

M. F.

C11H20N2O2

Suppliers	Catalog Number
Apollo Scientific	OR40085
Bide Pharmatech	BD48602
A&J Pharmtech	AJA-O9529

Database	Data ID
PubChem	11020211

M. W.

212.2887

CAS

134870-62-5

Similarity

N/A

ID: 88159

2-hydrazinylquinoline

$$$$ Data More

M. F.

C9H9N3

Suppliers	Catalog Number
Alfa Aesar	H50700
Apollo Scientific	OR40086
InterBioScreen	BB_SC-2502

Database	Data ID
PubChem	85111

M. W.

159.18786

CAS

1013-22-5

Similarity

N/A

ID: 88160

5-acetylthiophene-2-carbaldehyde

$$$$ Data

M. F.

C7H6O2S

Suppliers	Catalog Number
Maybridge	MO01240
Apollo Scientific	OR4009

Database	Data ID
PubChem	2794713

M. W.

154.18634

CAS

4565-29-1

Similarity

N/A

ID: 88161

4-bromo-1,3-benzoxazole

$$$$ Data

M. F.

C7H4BrNO

Suppliers	Catalog Number
Apollo Scientific	OR40093

Database	Data ID
PubChem	21702275

M. W.

198.01676

CAS

217326-65-3

Similarity

N/A

ID: 88162

5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methyl-1H-pyrazole

$$$$ Data

M. F.

C9H15BN2O2

Suppliers	Catalog Number
Alfa Aesar	H27703
Apollo Scientific	OR40097

Database	Data ID
PubChem	44119444

M. W.

194.0386

CAS

1044851-76-4

Similarity

N/A

ID: 88163

2-iodo-1,3-dimethoxybenzene

$$$$ Data More

M. F.

C8H9IO2

Suppliers	Catalog Number
Sigma Aldrich	638137
Apollo Scientific	OR40098
Bide Pharmatech	BD212709

Database	Data ID
PubChem	11391407

M. W.

264.06033

CAS

16932-44-8

Similarity

N/A

ID: 88164

4-methoxy-2,3-dihydro-1H-inden-1-one

$$$$ Data More

M. F.

C10H10O2

Suppliers	Catalog Number
Sigma Aldrich	392529
Apollo Scientific	OR40099
Enamine	EN300-107450

Database	Data ID
PubChem	4547491

M. W.

162.1852

CAS

13336-31-7

Similarity

N/A

ID: 88165

2-(2-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

$$$$ Data More

M. F.

C13H19BO3

Suppliers	Catalog Number
Alfa Aesar	H52673
Apollo Scientific	OR4010
TRC	M265900

Database	Data ID
PubChem	11402049

M. W.

234.09916

CAS

190788-60-4

Similarity

N/A

ID: 88166

1-ethynyl-2,3-dimethoxybenzene

$$$$ Data

M. F.

C10H10O2

Suppliers	Catalog Number
Apollo Scientific	OR40100

Database	Data ID
PubChem	15784958

M. W.

162.1852

CAS

Similarity

N/A

ID: 88167

1,2-diethoxy-4-ethynylbenzene

$$$$ Data

M. F.

C12H14O2

Suppliers	Catalog Number
Apollo Scientific	OR40101

Database	Data ID
PubChem	44119562

M. W.

190.23836

CAS

Similarity

N/A

ID: 88168

2-ethoxy-4-ethynyl-1-methoxybenzene

$$$$ Data

M. F.

C11H12O2

Suppliers	Catalog Number
Apollo Scientific	OR40102

Database	Data ID
PubChem	16085804

M. W.

176.21178

CAS

Similarity

N/A

ID: 88169

2-ethynylnaphthalene

$$$$ Data

M. F.

C12H8

Suppliers	Catalog Number
Apollo Scientific	OR40103
Bide Pharmatech	BD33093
A&J Pharmtech	AJA-O15883

Database	Data ID
PubChem	115017

M. W.

152.19192

CAS

2949-26-0

Similarity

N/A

ID: 88170

4-ethynyl-1,2-dimethoxybenzene

$$$$ Data

M. F.

C10H10O2

Suppliers	Catalog Number
Apollo Scientific	OR40104
Bide Pharmatech	BD11822
A&J Pharmtech	AJA-O15870

Database	Data ID
PubChem	3616421

M. W.

162.1852

CAS

4302-52-7

Similarity

N/A

ID: 88171

methyl [(5-chloropyridin-2-yl)carbamoyl]formate

$$$$ Data

M. F.

C8H7ClN2O3

Suppliers	Catalog Number
Apollo Scientific	OR40105

Database	Data ID
PubChem	44119563

M. W.

214.60578

CAS

Similarity

N/A

ID: 88172

4-hydroxy-3-(methoxycarbonyl)benzoic acid

$$$$ Data

M. F.

C9H8O5

Suppliers	Catalog Number
Apollo Scientific	OR40106

Database	Data ID
PubChem	13222801

M. W.

196.15682

CAS

Similarity

N/A

ID: 88173

2-ethynyl-1,3-dimethoxybenzene

$$$$ Data

M. F.

C10H10O2

Suppliers	Catalog Number
Apollo Scientific	OR40108

Database	Data ID
PubChem	14744343

M. W.

162.1852

CAS

126829-31-0

Similarity

N/A

ID: 88174

1,1-dimethyl cyclopropane-1,1-dicarboxylate

$$$$ Data More

M. F.

C7H10O4

Suppliers	Catalog Number
Sigma Aldrich	412783
Apollo Scientific	OR40111
Chemik	CHH20561

Database	Data ID
PubChem	2769539

M. W.

158.1519

CAS

151444-20-1

Similarity

N/A

ID: 88175

6-iodoisoquinoline

$$$$ Data

M. F.

C9H6IN

Suppliers	Catalog Number
Apollo Scientific	OR40112
A&J Pharmtech	AJA-O13322

Database	Data ID
PubChem	12679521

M. W.

255.05511

CAS

75476-84-5

Similarity

N/A

ID: 88176

1-methoxy-4-methyl-2-nitrobenzene

$$$$ Data

M. F.

C8H9NO3

Suppliers	Catalog Number
Sigma Aldrich	367699
Apollo Scientific	OR40113
Chemik	CHB85618

Database	Data ID
PubChem	67058

M. W.

167.16196

CAS

119-10-8

Similarity

N/A

ID: 88177

2-(thiophen-3-yl)ethan-1-amine hydrochloride

$$$$ Data

M. F.

C6H10ClNS

Suppliers	Catalog Number
Apollo Scientific	OR40114
Enamine	EN300-116647
Bide Pharmatech	BD84445

Database	Data ID
PubChem	12258738

M. W.

163.6683

CAS

34843-84-0

Similarity

N/A

ID: 88178

8-methoxyquinoline-5-carboxylic acid

$$$$ Data

M. F.

C11H9NO3

Suppliers	Catalog Number
Apollo Scientific	OR40116

Database	Data ID
PubChem	10262288

M. W.

203.19406

CAS

199871-63-1

Similarity

N/A

ID: 88179

4-bromo-3-methyl-1H-indazole

$$$$ Data

M. F.

C8H7BrN2

Suppliers	Catalog Number
Apollo Scientific	OR40117

Database	Data ID
PubChem	44119449

M. W.

211.05858

CAS

Similarity

N/A

ID: 88180

4-bromo-6-methyl-1H-indazole

$$$$ Data

M. F.

C8H7BrN2

Suppliers	Catalog Number
Apollo Scientific	OR40119

Database	Data ID
PubChem	24728801

M. W.

211.05858

CAS

885521-94-8

Similarity

N/A

ID: 88181

[3-(morpholine-4-carbonyl)phenyl]boronic acid

$$$$ Data

M. F.

C11H14BNO4

Suppliers	Catalog Number
Alfa Aesar	H52868
Apollo Scientific	OR4012
A&J Pharmtech	AJA-O32025

Database	Data ID
PubChem	3602916

M. W.

235.04416

CAS

723281-55-8

Similarity

N/A

ID: 88182

4-bromo-7-methyl-1H-indazole

$$$$ Data

M. F.

C8H7BrN2

Suppliers	Catalog Number
Apollo Scientific	OR40120

Database	Data ID
PubChem	44119451

M. W.

211.05858

CAS

Similarity

N/A

ID: 88183

6-bromo-4-methyl-1H-indazole

$$$$ Data

M. F.

C8H7BrN2

Suppliers	Catalog Number
Apollo Scientific	OR40121

Database	Data ID
PubChem	24728770

M. W.

211.05858

CAS

885520-98-9

Similarity

N/A

ID: 88184

7-bromo-3-methyl-1H-indazole

$$$$ Data

M. F.

C8H7BrN2

Suppliers	Catalog Number
Apollo Scientific	OR40122

Database	Data ID
PubChem	44119452

M. W.

211.05858

CAS

Similarity

N/A

ID: 88185

4-bromo-1,3-dimethyl-1H-indazole

$$$$ Data

M. F.

C9H9BrN2

Suppliers	Catalog Number
Apollo Scientific	OR40123

Database	Data ID
PubChem	44119453

M. W.

225.08516

CAS

Similarity

N/A

ID: 88186

4-bromo-1,6-dimethyl-1H-indazole

$$$$ Data

M. F.

C9H9BrN2

Suppliers	Catalog Number
Apollo Scientific	OR40125

Database	Data ID
PubChem	44119455

M. W.

225.08516

CAS

Similarity

N/A

ID: 88187

4-bromo-1,7-dimethyl-1H-indazole

$$$$ Data

M. F.

C9H9BrN2

Suppliers	Catalog Number
Apollo Scientific	OR40126

Database	Data ID
PubChem	44119456

M. W.

225.08516

CAS

Similarity

N/A

ID: 88188

5-bromo-1,3-dimethyl-1H-indazole

$$$$ Data

M. F.

C9H9BrN2

Suppliers	Catalog Number
Apollo Scientific	OR40127
Bide Pharmatech	BD232556

Database	Data ID
PubChem	22607588

M. W.

225.08516

CAS

552331-30-3

Similarity

N/A

ID: 88189

5-bromo-1,6-dimethyl-1H-indazole

$$$$ Data

M. F.

C9H9BrN2

Suppliers	Catalog Number
Apollo Scientific	OR40129

Database	Data ID
PubChem	44119458

M. W.

225.08516

CAS

Similarity

N/A

ID: 88190

5-acetylthiophene-2-carboxylic acid

$$$$ Data

M. F.

C7H6O3S

Suppliers	Catalog Number
Alfa Aesar	L13588
Apollo Scientific	OR4013
Bide Pharmatech	BD4704

Database	Data ID
PubChem	3742727

M. W.

170.18574

CAS

4066-41-5

Similarity

N/A

ID: 88191

6-bromo-1,3-dimethyl-1H-indazole

$$$$ Data

M. F.

C9H9BrN2

Suppliers	Catalog Number
Apollo Scientific	OR40130

Database	Data ID
PubChem	44119459

M. W.

225.08516

CAS

Similarity

N/A

ID: 88192

6-bromo-1,4-dimethyl-1H-indazole

$$$$ Data

M. F.

C9H9BrN2

Suppliers	Catalog Number
Apollo Scientific	OR40131

Database	Data ID
PubChem	44119460

M. W.

225.08516

CAS

Similarity

N/A

ID: 88193

6-bromo-1,5-dimethyl-1H-indazole

$$$$ Data

M. F.

C9H9BrN2

Suppliers	Catalog Number
Apollo Scientific	OR40132

Database	Data ID
PubChem	44119461

M. W.

225.08516

CAS

Similarity

N/A

ID: 88194

7-bromo-1,3-dimethyl-1H-indazole

$$$$ Data

M. F.

C9H9BrN2

Suppliers	Catalog Number
Apollo Scientific	OR40133

Database	Data ID
PubChem	44119462

M. W.

225.08516

CAS

Similarity

N/A

ID: 88195

4-bromo-2,3-dimethyl-2H-indazole

$$$$ Data

M. F.

C9H9BrN2

Suppliers	Catalog Number
Apollo Scientific	OR40134

Database	Data ID
PubChem	44119463

M. W.

225.08516

CAS

Similarity

N/A

ID: 88196

4-bromo-2,6-dimethyl-2H-indazole

$$$$ Data

M. F.

C9H9BrN2

Suppliers	Catalog Number
Apollo Scientific	OR40136

Database	Data ID
PubChem	44119465

M. W.

225.08516

CAS

Similarity

N/A

ID: 88197

4-bromo-2,7-dimethyl-2H-indazole

$$$$ Data

M. F.

C9H9BrN2

Suppliers	Catalog Number
Apollo Scientific	OR40137

Database	Data ID
PubChem	44119466

M. W.

225.08516

CAS

Similarity

N/A

ID: 88198

5-bromo-2,3-dimethyl-2H-indazole

$$$$ Data

M. F.

C9H9BrN2

Suppliers	Catalog Number
Apollo Scientific	OR40138

Database	Data ID
PubChem	11499567

M. W.

225.08516

CAS

Similarity

N/A

ID: 88199

(3-{[2-(dimethylamino)ethyl]carbamoyl}phenyl)boronic acid

$$$$ Data

M. F.

C11H17BN2O3

Suppliers	Catalog Number
Apollo Scientific	OR4014
A&J Pharmtech	AJA-O32041

Database	Data ID
PubChem	44119531

M. W.

236.07528

CAS

850567-31-6

Similarity

N/A

ID: 88200

5-bromo-2,6-dimethyl-2H-indazole

$$$$ Data

M. F.

C9H9BrN2

Suppliers	Catalog Number
Apollo Scientific	OR40140

Database	Data ID
PubChem	44119468

M. W.

225.08516

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