Chembase list of 866358 unique molecular structures

ethyl 4-chloro-5-(trifluoromethyl)pyridine-2-carboxylate

$$$$ Data

M. F.

C9H7ClF3NO2

Suppliers	Catalog Number
Key Organics	KG-0715

Database	Data ID
PubChem	71300228

M. W.

253.6055896

CAS

Similarity

N/A

ID: 113002

tert-butyl 4-(3-bromo-5-nitropyridin-4-yl)piperazine-1-carboxylate

$$$$ Data

M. F.

C14H19BrN4O4

Suppliers	Catalog Number
Key Organics	KG-0716

Database	Data ID
PubChem	71300243

M. W.

387.22906

CAS

Similarity

N/A

ID: 113003

ethyl 2,6-dichloropyridine-3-carboxylate

$$$$ Data

M. F.

C8H7Cl2NO2

Suppliers	Catalog Number
Key Organics	KG-0717
A&J Pharmtech	AJA-O6489

Database	Data ID
PubChem	12263987

M. W.

220.05268

CAS

58584-86-4

Similarity

N/A

ID: 113004

4-chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid

$$$$ Data

M. F.

C7H3ClF3NO2

Suppliers	Catalog Number
Key Organics	KG-0719

Database	Data ID
PubChem	71300229

M. W.

225.5524296

CAS

Similarity

N/A

ID: 113005

2-cyano-3-(thiophen-3-yl)prop-2-enoic acid

$$$$ Data

M. F.

C8H5NO2S

Suppliers	Catalog Number
Key Organics	LE-0709

Database	Data ID
PubChem	51072048

M. W.

179.1958

CAS

Similarity

N/A

ID: 113006

3-(4-bromothiophen-2-yl)-2-cyanoprop-2-enoic acid

$$$$ Data

M. F.

C8H4BrNO2S

Suppliers	Catalog Number
Key Organics	LE-0710

Database	Data ID
PubChem	51072049

M. W.

258.09186

CAS

Similarity

N/A

ID: 113007

2-cyano-3-(furan-2-yl)prop-2-enoic acid

$$$$ Data

M. F.

C8H5NO3

Suppliers	Catalog Number
Key Organics	LE-0716
Enamine	EN300-06615

Database	Data ID
PubChem	236347

M. W.

163.1302

CAS

6332-92-9

Similarity

N/A

ID: 113008

methyl 5-bromo-3-hydroxy-1-benzofuran-2-carboxylate

$$$$ Data

M. F.

C10H7BrO4

Suppliers	Catalog Number
Key Organics	LF-0717

Database	Data ID
PubChem	66545187

M. W.

271.06418

CAS

Similarity

N/A

ID: 113009

1-(4-acetyl-5-nitro-1H-pyrrol-2-yl)-2,2,2-trichloroethan-1-one

$$$$ Data

M. F.

C8H5Cl3N2O4

Suppliers	Catalog Number
Key Organics	LF-0721

Database	Data ID
PubChem	66545188

M. W.

299.4953

CAS

Similarity

N/A

ID: 113010

methyl 3-bromo-2-hydroxy-5-phenylbenzoate

$$$$ Data

M. F.

C14H11BrO3

Suppliers	Catalog Number
Key Organics	LG-0018

Database	Data ID
PubChem	44140113

M. W.

307.13934

CAS

Similarity

N/A

ID: 113011

3-iodo-5-methyl-1,2-dihydro-1,6-naphthyridin-2-one

$$$$ Data

M. F.

C9H7IN2O

Suppliers	Catalog Number
Key Organics	LG-0700

Database	Data ID
PubChem	71300247

M. W.

286.06915

CAS

Similarity

N/A

ID: 113012

methyl 4-chloro-1-benzofuran-2-carboxylate

$$$$ Data

M. F.

C10H7ClO3

Suppliers	Catalog Number
Key Organics	LG-0706

Database	Data ID
PubChem	71300248

M. W.

210.61378

CAS

Similarity

N/A

ID: 113013

4-amino-2-methoxy-6-methylpyrimidine-5-carbonitrile

$$$$ Data

M. F.

C7H8N4O

Suppliers	Catalog Number
Key Organics	LG-0709

Database	Data ID
PubChem	21784480

M. W.

164.16462

CAS

Similarity

N/A

ID: 113014

N-(2-amino-4-fluoro-6-methylphenyl)acetamide

$$$$ Data

M. F.

C9H11FN2O

Suppliers	Catalog Number
Key Organics	LG-0710

Database	Data ID
PubChem	71300230

M. W.

182.1948432

CAS

Similarity

N/A

ID: 113015

1-(5-iodo-6-methoxy-2-methylpyridin-3-yl)ethan-1-one

$$$$ Data

M. F.

C9H10INO2

Suppliers	Catalog Number
Key Organics	LG-0711

Database	Data ID
PubChem	71300244

M. W.

291.08567

CAS

Similarity

N/A

ID: 113016

3'-methyl-2',5',6',7'-tetrahydrospiro[cyclohexane-1,4'-pyrazolo[3,4-b]pyridine]-...

$$$$ Data

M. F.

C12H17N3O

Suppliers	Catalog Number
Key Organics	LG-0713

Database	Data ID
PubChem	71299784

M. W.

219.28288

CAS

1029475-77-1

Similarity

N/A

ID: 113017

tert-butyl 5-amino-3-methyl-1H-pyrazole-1-carboxylate

$$$$ Data

M. F.

C9H15N3O2

Suppliers	Catalog Number
Key Organics	LG-0714
Enamine	EN300-109665

Database	Data ID
PubChem	56972293

M. W.

197.2343

CAS

1065204-79-6

Similarity

N/A

ID: 113018

2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-ol

$$$$ Data

M. F.

C8H9N3O

Suppliers	Catalog Number
Key Organics	LG-0715

Database	Data ID
PubChem	736199

M. W.

163.17656

CAS

27166-46-7

Similarity

N/A

ID: 113019

methyl 5-bromo-6-(methylamino)pyridine-3-carboxylate

$$$$ Data

M. F.

C8H9BrN2O2

Suppliers	Catalog Number
Key Organics	LG-0717

Database	Data ID
PubChem	68757990

M. W.

245.07326

CAS

Similarity

N/A

ID: 113020

2-chloro-3-iodo-5-methyl-1,6-naphthyridine

$$$$ Data

M. F.

C9H6ClIN2

Suppliers	Catalog Number
Key Organics	LG-0719

Database	Data ID
PubChem	71300231

M. W.

304.51481

CAS

Similarity

N/A

ID: 113021

(4-fluoro-3-iodophenyl)methanol

$$$$ Data

M. F.

C7H6FIO

Suppliers	Catalog Number
Key Organics	LG-0720

Database	Data ID
PubChem	23497488

M. W.

252.0248132

CAS

227609-87-2

Similarity

N/A

ID: 113022

methyl 5-cyano-2-hydroxy-3-iodobenzoate

$$$$ Data

M. F.

C9H6INO3

Suppliers	Catalog Number
Key Organics	LG-0722

Database	Data ID
PubChem	57657466

M. W.

303.05331

CAS

Similarity

N/A

ID: 113023

methyl 7-bromo-1-benzofuran-2-carboxylate

$$$$ Data

M. F.

C10H7BrO3

Suppliers	Catalog Number
Key Organics	LG-0723
Enamine	EN300-102423

Database	Data ID
PubChem	60768747

M. W.

255.06478

CAS

1247406-14-9

Similarity

N/A

ID: 113024

methyl 6-nitro-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate

$$$$ Data

M. F.

C9H7N3O5

Suppliers	Catalog Number
Key Organics	LG-0724

Database	Data ID
PubChem	53874253

M. W.

237.16898

CAS

205259-23-0

Similarity

N/A

ID: 113025

5-ethoxy-5H,7H-furo[3,4-b]pyridin-7-one

$$$$ Data

M. F.

C9H9NO3

Suppliers	Catalog Number
Key Organics	LG-0727

Database	Data ID
PubChem	71300249

M. W.

179.17266

CAS

Similarity

N/A

ID: 113026

4-(chloromethyl)-1-fluoro-2-iodobenzene

$$$$ Data

M. F.

C7H5ClFI

Suppliers	Catalog Number
Key Organics	LG-0730

Database	Data ID
PubChem	71300238

M. W.

270.4704732

CAS

Similarity

N/A

ID: 113027

methyl 5-(trifluoromethyl)-1-benzofuran-2-carboxylate

$$$$ Data

M. F.

C11H7F3O3

Suppliers	Catalog Number
Key Organics	LG-0731

Database	Data ID
PubChem	71300232

M. W.

244.1666896

CAS

Similarity

N/A

ID: 113028

4-amino-6-methyl-2-(methylsulfanyl)pyrimidine-5-carbonitrile

$$$$ Data

M. F.

C7H8N4S

Suppliers	Catalog Number
Key Organics	LG-0732

Database	Data ID
PubChem	58296336

M. W.

180.23022

CAS

89853-27-0

Similarity

N/A

ID: 113029

methyl 7-ethoxy-1-benzofuran-2-carboxylate

$$$$ Data

M. F.

C12H12O4

Suppliers	Catalog Number
Key Organics	LG-0738

Database	Data ID
PubChem	71300233

M. W.

220.22128

CAS

Similarity

N/A

ID: 113030

methyl 6-chloro-1-benzofuran-2-carboxylate

$$$$ Data

M. F.

C10H7ClO3

Suppliers	Catalog Number
Key Organics	LG-0740

Database	Data ID
PubChem	71300234

M. W.

210.61378

CAS

Similarity

N/A

ID: 113031

1-(5-ethyl-1-benzofuran-2-yl)ethan-1-one

$$$$ Data

M. F.

C12H12O2

Suppliers	Catalog Number
Key Organics	LG-0743

Database	Data ID
PubChem	28910072

M. W.

188.22248

CAS

106989-39-3

Similarity

N/A

ID: 113032

5-iodo-2-methoxypyridine-3-carboxylic acid

$$$$ Data

M. F.

C7H6INO3

Suppliers	Catalog Number
Key Organics	LG-0744

Database	Data ID
PubChem	71300241

M. W.

279.03191

CAS

Similarity

N/A

ID: 113033

methyl 7-(trifluoromethyl)-1-benzofuran-2-carboxylate

$$$$ Data

M. F.

C11H7F3O3

Suppliers	Catalog Number
Key Organics	LG-0745

Database	Data ID
PubChem	71300235

M. W.

244.1666896

CAS

Similarity

N/A

ID: 113034

3-iodo-2-methoxy-5-methyl-1,6-naphthyridine

$$$$ Data

M. F.

C10H9IN2O

Suppliers	Catalog Number
Key Organics	LG-0747

Database	Data ID
PubChem	71300239

M. W.

300.09573

CAS

Similarity

N/A

ID: 113035

6-bromo-1H-indole-2-carboxamide

$$$$ Data

M. F.

C9H7BrN2O

Suppliers	Catalog Number
Key Organics	LG-0748

Database	Data ID
PubChem	4777757

M. W.

239.06868

CAS

Similarity

N/A

ID: 113036

(3R,5S)-3,5-dimethyloxane-2,6-dione

$$$$ Data

M. F.

C7H10O3

Suppliers	Catalog Number
Key Organics	MA-0846

Database	Data ID
PubChem	11804853

M. W.

142.1525

CAS

Similarity

N/A

ID: 113037

(1S,5R)-2-benzyl-6-oxa-2-azabicyclo[3.2.1]octan-7-one

$$$$ Data

M. F.

C13H15NO2

Suppliers	Catalog Number
Key Organics	MA-0859

Database	Data ID
PubChem	14890233

M. W.

217.2637

CAS

133192-43-5

Similarity

N/A

ID: 113038

methyl (2S,4R)-4-hydroxypiperidine-2-carboxylate

$$$$ Data

M. F.

C7H13NO3

Suppliers	Catalog Number
Key Organics	NA-0814

Database	Data ID
PubChem	10844681

M. W.

159.18302

CAS

133192-44-6

Similarity

N/A

ID: 113039

tert-butyl 4-[2-methoxy-4-(methoxycarbonyl)phenoxymethyl]piperidine-1-carboxylat...

$$$$ Data

M. F.

C20H29NO6

Suppliers	Catalog Number
Key Organics	NE-0025

Database	Data ID
PubChem	11668021

M. W.

379.44736

CAS

906565-52-4

Similarity

N/A

ID: 113040

3-bromo-2-(chloromethyl)pyridine

$$$$ Data

M. F.

C6H5BrClN

Suppliers	Catalog Number
Key Organics	NE-0712
A&J Pharmtech	AJA-O37236

Database	Data ID
PubChem	14273133

M. W.

206.4676

CAS

122851-69-8

Similarity

N/A

ID: 113041

3-methoxy-4-nitrobenzamide

$$$$ Data

M. F.

C8H8N2O4

Suppliers	Catalog Number
Key Organics	NF-0718

Database	Data ID
PubChem	11063338

M. W.

196.16012

CAS

92241-87-7

Similarity

N/A

ID: 113042

(E)-N'-hydroxy-5,6-dimethoxy-1-benzothiophene-2-carboximidamide hydrochloride

$$$$ Data

M. F.

C11H13ClN2O3S

Suppliers	Catalog Number
Key Organics	SS-2975

Database	Data ID
PubChem	5487089

M. W.

288.75052

CAS

Similarity

N/A

ID: 113043

(2R)-2-({1-[(tert-butoxy)carbonyl]piperidin-4-yl}oxy)propanoic acid

$$$$ Data

M. F.

C13H23NO5

Suppliers	Catalog Number
Key Organics	SS-3057

Database	Data ID
PubChem	52194594

M. W.

273.32542

CAS

952486-64-5

Similarity

N/A

ID: 113044

1-(4-fluorophenyl)-4-oxocyclohexane-1-carbonitrile

$$$$ Data

M. F.

C13H12FNO

Suppliers	Catalog Number
Alfa Aesar	H27285
Key Organics	SS-3591

Database	Data ID
PubChem	91805

M. W.

217.2388832

CAS

56326-98-8

Similarity

N/A

ID: 113045

4-bromo-1-ethyl-2-fluorobenzene

$$$$ Data

M. F.

C8H8BrF

Suppliers	Catalog Number
Key Organics	SS-3619

Database	Data ID
PubChem	22641057

M. W.

203.0515232

CAS

Similarity

N/A

ID: 113046

(1R,3R)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}cyclohexane-1-carboxylic acid

$$$$ Data

M. F.

C22H23NO4

Suppliers	Catalog Number
Key Organics	SS-4059

Database	Data ID
PubChem	51072051

M. W.

365.42232

CAS

194471-84-6

Similarity

N/A

ID: 113047

1-tert-butyl 2,5-dioxopyrrolidin-1-yl 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino...

$$$$ Data

M. F.

C28H30N2O8

Suppliers	Catalog Number
Key Organics	SS-4109

Database	Data ID
PubChem	49757471

M. W.

522.5464

CAS

200616-38-2

Similarity

N/A

ID: 113048

3-(ethyldisulfanyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

$$$$ Data

M. F.

C20H21NO4S2

Suppliers	Catalog Number
Key Organics	SS-4112

Database	Data ID
PubChem	49757481

M. W.

403.51504

CAS

Similarity

N/A

ID: 113049

2-amino-3-methylbutan-1-ol hydrochloride

$$$$ Data

M. F.

C5H14ClNO

Suppliers	Catalog Number
Key Organics	SS-4171

Database	Data ID
PubChem	71299785

M. W.

139.62376

CAS

17016-89-6

Similarity

N/A

ID: 113050

4-fluoro-N-[(4-fluorophenyl)methyl]aniline

$$$$ Data

M. F.

C13H11F2N

Suppliers	Catalog Number
Key Organics	SS-4358

Database	Data ID
PubChem	1133337

M. W.

219.2299464

CAS

80143-73-3

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