Chembase list of 866358 unique molecular structures

$$$$ Data

M. F.

C8H13ClO

Suppliers	Catalog Number
Sigma Aldrich	655740

Database	Data ID
PubChem	2757989

M. W.

160.64122

CAS

23860-35-7

Similarity

N/A

ID: 142652

6-(4-methanesulfonylphenyl)pyridine-2-carbaldehyde

$$$$ Data

M. F.

C13H11NO3S

Suppliers	Catalog Number
Sigma Aldrich	656097

Database	Data ID
PubChem	16217973

M. W.

261.29634

CAS

834884-84-3

Similarity

N/A

ID: 142653

(1S,2S)-1,2,3,4-tetrahydronaphthalene-1,2-diol

$$$$ Data

M. F.

C10H12O2

Suppliers	Catalog Number
Sigma Aldrich	713945

Database	Data ID
PubChem	10899025

M. W.

164.20108

CAS

23190-43-4

Similarity

N/A

ID: 142654

chlorogold; tris(2-methylphenyl)phosphane

$$$$ Data

M. F.

C21H21AuClP

Suppliers	Catalog Number
Sigma Aldrich	717460

Database	Data ID
PubChem	15397758

M. W.

536.784751

CAS

83076-07-7

Similarity

N/A

ID: 142655

1,3,5-tris(4-bromophenyl)benzene

$$$$ Data

M. F.

C24H15Br3

Suppliers	Catalog Number
Sigma Aldrich	648906

Database	Data ID
PubChem	232761

M. W.

543.0879

CAS

7511-49-1

Similarity

N/A

ID: 142656

2-(6-methoxypyridin-2-yl)-6-phenyl-1,3,6,2-dioxazaborocane

$$$$ Data

M. F.

C16H19BN2O3

Suppliers	Catalog Number
Sigma Aldrich	649155

Database	Data ID
PubChem	16217865

M. W.

298.14466

CAS

872054-59-6

Similarity

N/A

ID: 142657

pent-4-en-1-yn-1-ylbenzene

$$$$ Data

M. F.

C11H10

Suppliers	Catalog Number
Sigma Aldrich	709514

Database	Data ID
PubChem	5149879

M. W.

142.1971

CAS

4289-20-7

Similarity

N/A

ID: 142658

4-bromo-N-(4-bromophenyl)aniline

$$$$ Data

M. F.

C12H9Br2N

Suppliers	Catalog Number
Sigma Aldrich	657131
Bide Pharmatech	BD116975

Database	Data ID
PubChem	629950

M. W.

327.01456

CAS

16292-17-4

Similarity

N/A

ID: 142659

bis(2-methylphenyl)phosphane

$$$$ Data

M. F.

C14H15P

Suppliers	Catalog Number
Sigma Aldrich	710555

Database	Data ID
PubChem	4590856

M. W.

214.242661

CAS

29949-64-2

Similarity

N/A

ID: 142660

2-bromobut-2-ene

$$$$ Data

M. F.

C4H7Br

Suppliers	Catalog Number
Sigma Aldrich	657484 657476 16495
Alfa Aesar	A18058
A&J Pharmtech	AJA-O38184

Database	Data ID
PubChem	5323715

M. W.

135.00238

CAS

13294-71-8

Similarity

N/A

ID: 142661

4-bromo-N-phenylaniline

$$$$ Data

M. F.

C12H10BrN

Suppliers	Catalog Number
Sigma Aldrich	657158
Bide Pharmatech	BD95236

Database	Data ID
PubChem	6425786

M. W.

248.1185

CAS

54446-36-5

Similarity

N/A

ID: 142662

chlorobis(4-methylphenyl)phosphane

$$$$ Data

M. F.

C14H14ClP

Suppliers	Catalog Number
Sigma Aldrich	695815
Alfa Aesar	H25889

Database	Data ID
PubChem	4188608

M. W.

248.687721

CAS

1019-71-2

Similarity

N/A

ID: 142663

5-fluorothiophene-2,3-dicarbaldehyde

$$$$ Data

M. F.

C6H3FO2S

Suppliers	Catalog Number
Sigma Aldrich	708283

Database	Data ID
PubChem	70700887

M. W.

158.1502232

CAS

1015071-22-3

Similarity

N/A

ID: 142664

2-(dimethylhydrazin-1-ylidene)acetaldehyde

$$$$ Data

M. F.

C4H8N2O

Suppliers	Catalog Number
Sigma Aldrich	690201

Database	Data ID
PubChem	10866266

M. W.

100.11912

CAS

62506-63-2

Similarity

N/A

ID: 142665

9H-fluoren-9-ylmethyl 3-oxopiperazine-1-carboxylate

$$$$ Data

M. F.

C19H18N2O3

Suppliers	Catalog Number
Sigma Aldrich	679143
Alfa Aesar	H57297

Database	Data ID
PubChem	49760364

M. W.

322.35782

CAS

1119449-40-9

Similarity

N/A

ID: 142666

1,3-bis(2,4,6-trimethylphenyl)-2,3-dihydro-1H-imidazol-2-ylidene

$$$$ Data

M. F.

C21H24N2

Suppliers	Catalog Number
Sigma Aldrich	696188

Database	Data ID
PubChem	11123757

M. W.

304.42866

CAS

141556-42-5

Similarity

N/A

ID: 142667

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

$$$$ Data

M. F.

C14H19BN2O2S

Suppliers	Catalog Number
Sigma Aldrich	704776
Bide Pharmatech	BD231124

Database	Data ID
PubChem	17749925

M. W.

290.18886

CAS

864754-19-8

Similarity

N/A

ID: 142668

2-{4-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]phenyl}-5,5-dimethyl-1,3,2-...

$$$$ Data

M. F.

C22H28B2O4

Suppliers	Catalog Number
Sigma Aldrich	704318
Alfa Aesar	L17605

Database	Data ID
PubChem	16069320

M. W.

378.07732

CAS

5487-93-4

Similarity

N/A

ID: 142669

chlorocopper; bis(chlorolithium)

$$$$ Data

M. F.

Cl3CuLi2

Suppliers	Catalog Number
Sigma Aldrich	701742

Database	Data ID
PubChem	11745290

M. W.

183.787

CAS

Similarity

N/A

ID: 142670

benzyl (3S)-3-hydroxypyrrolidine-1-carboxylate

$$$$ Data

M. F.

C12H15NO3

Suppliers	Catalog Number
Sigma Aldrich	654663
Alfa Aesar	H59643
Bide Pharmatech	BD40798

Database	Data ID
PubChem	13438604

M. W.

221.2524

CAS

100858-32-0

Similarity

N/A

ID: 142671

(2S)-hexan-2-ol

$$$$ Data

M. F.

C6H14O

Suppliers	Catalog Number
Sigma Aldrich	655236 727059 52847

Database	Data ID
PubChem	638097

M. W.

102.17476

CAS

52019-78-0

Similarity

N/A

ID: 142672

1-(2-bromoethyl)-4-methoxybenzene

$$$$ Data

M. F.

C9H11BrO

Suppliers	Catalog Number
Sigma Aldrich	655155

Database	Data ID
PubChem	84427

M. W.

215.08704

CAS

14425-64-0

Similarity

N/A

ID: 142673

$$$$ Data

M. F.

CH5NO3P

Suppliers	Catalog Number
Sigma Aldrich	657611

Database	Data ID
PubChem	13511150

M. W.

110.029061

CAS

Similarity

N/A

ID: 142674

$$$$ Data

M. F.

C5H8NO4

Suppliers	Catalog Number
Sigma Aldrich	657026

Database	Data ID
PubChem	20441

M. W.

146.12132

CAS

Similarity

N/A

ID: 142675

2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetonitrile

$$$$ Data

M. F.

C11H7BrN2S

Suppliers	Catalog Number
Sigma Aldrich	653497

Database	Data ID
PubChem	2790620

M. W.

279.15568

CAS

94833-31-5

Similarity

N/A

ID: 142676

5-bromo-2,3-dihydro-1,3-benzoxazol-2-one

$$$$ Data

M. F.

C7H4BrNO2

Suppliers	Catalog Number
Sigma Aldrich	653454
Enamine	EN300-94597

Database	Data ID
PubChem	26853

M. W.

214.01616

CAS

14733-73-4

Similarity

N/A

ID: 142677

6-(benzyloxy)-2,3-dihydro-1,3-benzoxazol-2-one

$$$$ Data

M. F.

C14H11NO3

Suppliers	Catalog Number
Sigma Aldrich	653462

Database	Data ID
PubChem	16217935

M. W.

241.24204

CAS

158822-84-5

Similarity

N/A

ID: 142678

1-(3-cyanopropyl)-3-methyl-1H-imidazol-3-ium; dicyanoazanide

$$$$ Data

M. F.

C10H12N6

Suppliers	Catalog Number
Sigma Aldrich	76902

Database	Data ID
PubChem	16218524

M. W.

216.24248

CAS

879866-74-7

Similarity

N/A

ID: 142679

$$$$ Data

M. F.

C2H7N2

Suppliers	Catalog Number
Sigma Aldrich	657646

Database	Data ID
PubChem	3301

M. W.

59.09038

CAS

Similarity

N/A

ID: 142680

$$$$ Data

M. F.

C6H10N3

Suppliers	Catalog Number
Sigma Aldrich	657654

Database	Data ID
PubChem	78736

M. W.

124.1637

CAS

Similarity

N/A

ID: 142681

$$$$ Data

M. F.

C6H6NS

Suppliers	Catalog Number
Sigma Aldrich	657662

Database	Data ID
PubChem	8713

M. W.

124.18354

CAS

Similarity

N/A

ID: 142682

(4-methoxynaphthalen-1-yl)methanol

$$$$ Data

M. F.

C12H12O2

Suppliers	Catalog Number
Sigma Aldrich	699349
Enamine	EN300-126712

Database	Data ID
PubChem	900419

M. W.

188.22248

CAS

16820-54-5

Similarity

N/A

ID: 142683

$$$$ Data

M. F.

C11H18N3O7

Suppliers	Catalog Number
Sigma Aldrich	656844

Database	Data ID
PubChem	16218017

M. W.

304.27652

CAS

Similarity

N/A

ID: 142684

$$$$ Data

M. F.

C18H15BrP

Suppliers	Catalog Number
Sigma Aldrich	657034

Database	Data ID
PubChem	80811

M. W.

342.189461

CAS

Similarity

N/A

ID: 142685

{3-[(3,5-dimethoxyphenyl)methoxy]-2,6-difluorophenyl}boronic acid

$$$$ Data

M. F.

C15H15BF2O5

Suppliers	Catalog Number
Sigma Aldrich	651109
A&J Pharmtech	AJA-O27185

Database	Data ID
PubChem	16217899

M. W.

324.0844064

CAS

849062-01-7

Similarity

N/A

ID: 142686

λ¹-rhodium(1+) ion cycloocta-1,5-diene tert-butyl[(di-tert-butylphos...

$$$$ Data

M. F.

C22H44BF4P2Rh

Suppliers	Catalog Number
Sigma Aldrich	704628

Database	Data ID
PubChem	71310776

M. W.

560.2423948

CAS

Similarity

N/A

ID: 142687

(3-bromo-5-ethoxyphenyl)boronic acid

$$$$ Data

M. F.

C8H10BBrO3

Suppliers	Catalog Number
Sigma Aldrich	651192
A&J Pharmtech	AJA-O27186

Database	Data ID
PubChem	16217901

M. W.

244.8782

CAS

849062-02-8

Similarity

N/A

ID: 142688

{4-[3-(trifluoromethyl)phenoxymethyl]phenyl}boronic acid

$$$$ Data

M. F.

C14H12BF3O3

Suppliers	Catalog Number
Sigma Aldrich	651222

Database	Data ID
PubChem	16217903

M. W.

296.0494896

CAS

849062-03-9

Similarity

N/A

ID: 142689

(3-acetyl-2-fluorophenyl)boronic acid

$$$$ Data

M. F.

C8H8BFO3

Suppliers	Catalog Number
Sigma Aldrich	651249
A&J Pharmtech	AJA-O27187

Database	Data ID
PubChem	16217905

M. W.

181.9567232

CAS

870778-95-3

Similarity

N/A

ID: 142690

[2,6-difluoro-3-(propan-2-yloxy)phenyl]boronic acid

$$$$ Data

M. F.

C9H11BF2O3

Suppliers	Catalog Number
Sigma Aldrich	652180
A&J Pharmtech	AJA-O27192

Database	Data ID
PubChem	16217881

M. W.

215.9896464

CAS

849062-04-0

Similarity

N/A

ID: 142691

2-[(1E)-6-chlorohex-1-en-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

$$$$ Data

M. F.

C12H22BClO2

Suppliers	Catalog Number
Sigma Aldrich	653950

Database	Data ID
PubChem	11086027

M. W.

244.56588

CAS

197313-32-9

Similarity

N/A

ID: 142692

1-[(2,5-difluorophenyl)methyl]piperazine

$$$$ Data

M. F.

C11H14F2N2

Suppliers	Catalog Number
Sigma Aldrich	657859
Alfa Aesar	H55021

Database	Data ID
PubChem	2783353

M. W.

212.2390664

CAS

179334-18-0

Similarity

N/A

ID: 142693

(3-methylbutyl)boronic acid

$$$$ Data

M. F.

C5H13BO2

Suppliers	Catalog Number
Sigma Aldrich	655090

Database	Data ID
PubChem	15061386

M. W.

115.96652

CAS

98139-72-1

Similarity

N/A

ID: 142694

7-hydroxy(²H₆)-3H-phenoxazin-3-one

$$$$ Data

M. F.

C12H7NO3

Suppliers	Catalog Number
Sigma Aldrich	705128

Database	Data ID
PubChem	53442254

M. W.

213.18888

CAS

1196157-65-9

Similarity

N/A

ID: 142695

methyl 2-bromopyridine-3-carboxylate

$$$$ Data More

M. F.

C7H6BrNO2

Suppliers	Catalog Number
Sigma Aldrich	706892
Chemik	CHH00283
Bide Pharmatech	BD71662

Database	Data ID
PubChem	12349191

M. W.

216.03204

CAS

52718-95-3

Similarity

N/A

ID: 142696

hex-5-en-2-yn-1-ol

$$$$ Data

M. F.

C6H8O

Suppliers	Catalog Number
Sigma Aldrich	707708

Database	Data ID
PubChem	10034581

M. W.

96.12712

CAS

2749-86-2

Similarity

N/A

ID: 142697

chlorobis(3,5-dimethylphenyl)phosphane

$$$$ Data

M. F.

C16H18ClP

Suppliers	Catalog Number
Sigma Aldrich	695165
Alfa Aesar	H25885

Database	Data ID
PubChem	4187520

M. W.

276.740881

CAS

74289-57-9

Similarity

N/A

ID: 142698

({5-[bis(diethylamino)phosphanyl]-9,9-dimethyl-9H-xanthen-4-yl}(diethylamino)pho...

$$$$ Data

M. F.

C31H52N4OP2

Suppliers	Catalog Number
Sigma Aldrich	709956

Database	Data ID
PubChem	12998167

M. W.

558.718302

CAS

349100-75-0

Similarity

N/A

ID: 142699

3-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-(2,4,6-trimethylphenyl)-4,5-dihydro-1H-...

$$$$ Data

M. F.

C18H29F6N2OP

Suppliers	Catalog Number
Sigma Aldrich	700029

Database	Data ID
PubChem	11476023

M. W.

434.3998402

CAS

Similarity

N/A

ID: 142700

3-bromo-1H-indazole-5-carboxylic acid

$$$$ Data

M. F.

C8H5BrN2O2

Suppliers	Catalog Number
Sigma Aldrich	708097

Database	Data ID
PubChem	24728202

M. W.

241.0415

CAS

885521-49-3

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