Chembase list of 866358 unique molecular structures

$$$$ Data

M. F.

H8N2O4S

Suppliers	Catalog Number
Sigma Aldrich	593990

Database	Data ID
PubChem	12598144

M. W.

134.1263378

CAS

Similarity

N/A

ID: 139552

dichloro(phenyl)silane

$$$$ Data

M. F.

C6H6Cl2Si

Suppliers	Catalog Number
Sigma Aldrich	597864 78377
Alfa Aesar	L04371
Bide Pharmatech	BD147653

Database	Data ID
PubChem	6327324

M. W.

177.10334

CAS

1631-84-1

Similarity

N/A

ID: 139553

5,5-dimethyl-2-(λ⁵,-diazynylidene)cyclohexane-1,3-dione

$$$$ Data

M. F.

C8H10N2O2

Suppliers	Catalog Number
Sigma Aldrich	95642

Database	Data ID
PubChem	353445

M. W.

166.1772

CAS

1807-68-7

Similarity

N/A

ID: 139554

bromo[(4-iodophenyl)methyl]zinc

$$$$ Data

M. F.

C7H6BrIZn

Suppliers	Catalog Number
Sigma Aldrich	533289

Database	Data ID
PubChem	24722617

M. W.

362.31101

CAS

Similarity

N/A

ID: 139555

(1,1-²H₂)propan-1-ol

$$$$ Data

M. F.

C3H8O

Suppliers	Catalog Number
Sigma Aldrich	588121

Database	Data ID
PubChem	12201038

M. W.

60.09502

CAS

40422-04-6

Similarity

N/A

ID: 139556

(3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4,4-diphenylbutanoic acid

$$$$ Data

M. F.

C31H27NO4

Suppliers	Catalog Number
Sigma Aldrich	89846

Database	Data ID
PubChem	2761707

M. W.

477.55038

CAS

332062-08-5

Similarity

N/A

ID: 139557

1,3-bis[2,6-bis(propan-2-yl)phenyl]-3H-1λ⁵-imidazol-1-ylium chloride

$$$$ Data More

M. F.

C27H37ClN2

Suppliers	Catalog Number
Sigma Aldrich	574074
Alfa Aesar	H27150
Bide Pharmatech	BD53782

Database	Data ID
PubChem	2734913

M. W.

425.04908

CAS

250285-32-6

Similarity

N/A

ID: 139558

(2-methyl-4-propoxyphenyl)boronic acid

$$$$ Data

M. F.

C10H15BO3

Suppliers	Catalog Number
Sigma Aldrich	594725
A&J Pharmtech	AJA-O31352

Database	Data ID
PubChem	16217474

M. W.

194.0353

CAS

956894-26-1

Similarity

N/A

ID: 139559

(4-butoxy-2-methylphenyl)boronic acid

$$$$ Data

M. F.

C11H17BO3

Suppliers	Catalog Number
Sigma Aldrich	594628
A&J Pharmtech	AJA-O32604

Database	Data ID
PubChem	16217472

M. W.

208.06188

CAS

845551-43-1

Similarity

N/A

ID: 139560

(2-fluoro-5-propoxyphenyl)boronic acid

$$$$ Data

M. F.

C9H12BFO3

Suppliers	Catalog Number
Sigma Aldrich	594288
A&J Pharmtech	AJA-O32601

Database	Data ID
PubChem	16217464

M. W.

197.9991832

CAS

863248-36-6

Similarity

N/A

ID: 139561

$$$$ Data

M. F.

C14H22P

Suppliers	Catalog Number
Sigma Aldrich	41632

Database	Data ID
PubChem	80757

M. W.

221.298241

CAS

Similarity

N/A

ID: 139562

(3-bromo-2-butoxyphenyl)boronic acid

$$$$ Data

M. F.

C10H14BBrO3

Suppliers	Catalog Number
Sigma Aldrich	592129
Bide Pharmatech	BD231130
A&J Pharmtech	AJA-O32311

Database	Data ID
PubChem	4115415

M. W.

272.93136

CAS

480425-34-1

Similarity

N/A

ID: 139563

N,3-dimethylaniline

$$$$ Data

M. F.

C8H11N

Suppliers	Catalog Number
Sigma Aldrich	593729
Enamine	EN300-59272
Bide Pharmatech	BD145119

Database	Data ID
PubChem	69675

M. W.

121.17964

CAS

696-44-6

Similarity

N/A

ID: 139564

5-bromo-2H-1,3-benzodioxole-4-carbaldehyde

$$$$ Data

M. F.

C8H5BrO3

Suppliers	Catalog Number
Sigma Aldrich	597376

Database	Data ID
PubChem	11031640

M. W.

229.0275

CAS

72744-54-8

Similarity

N/A

ID: 139565

bis([2-(dimethylamino)ethyl]dimethylamine); bis(chlorocopperol)

$$$$ Data

M. F.

C12H34Cl2Cu2N4O2

Suppliers	Catalog Number
Sigma Aldrich	593192 92677

Database	Data ID
PubChem	11190467

M. W.

464.42196

CAS

30698-64-7

Similarity

N/A

ID: 139566

potassium (2,6-difluorophenyl)trifluoroboranuide

$$$$ Data

M. F.

C6H3BF5K

Suppliers	Catalog Number
Sigma Aldrich	597929

Database	Data ID
PubChem	23677741

M. W.

219.989336

CAS

267006-25-7

Similarity

N/A

ID: 139567

sulfanylidenecadmium

$$$$ Data

M. F.

CdS

Suppliers	Catalog Number
Sigma Aldrich	662372 662402 662380 (more...)

Database	Data ID
PubChem	14783

M. W.

144.476

CAS

1306-23-6

Similarity

N/A

ID: 139568

N-(4-bromophenyl)formamide

$$$$ Data

M. F.

C7H6BrNO

Suppliers	Catalog Number
Sigma Aldrich	631019

Database	Data ID
PubChem	17474

M. W.

200.03264

CAS

2617-78-9

Similarity

N/A

ID: 139569

prop-2-yn-1-ylcyclopentane

$$$$ Data

M. F.

C8H12

Suppliers	Catalog Number
Sigma Aldrich	632074
Alfa Aesar	L11514

Database	Data ID
PubChem	521007

M. W.

108.18088

CAS

116279-08-4

Similarity

N/A

ID: 139570

$$$$ Data

M. F.

BH2O2

Suppliers	Catalog Number
Sigma Aldrich	632627

Database	Data ID
PubChem	139620

M. W.

44.82568

CAS

Similarity

N/A

ID: 139571

2-ethynyl-6-methoxynaphthalene

$$$$ Data

M. F.

C13H10O

Suppliers	Catalog Number
Sigma Aldrich	632635

Database	Data ID
PubChem	4586522

M. W.

182.2179

CAS

129113-00-4

Similarity

N/A

ID: 139572

5,5-dimethyl-2-phenyl-1,3,2-dioxaborinane

$$$$ Data

M. F.

C11H15BO2

Suppliers	Catalog Number
Sigma Aldrich	632678
A&J Pharmtech	AJA-O32468

Database	Data ID
PubChem	11788741

M. W.

190.0466

CAS

5123-13-7

Similarity

N/A

ID: 139573

2-(bromomethyl)-2,3-dihydro-1,4-benzodioxine

$$$$ Data

M. F.

C9H9BrO2

Suppliers	Catalog Number
Sigma Aldrich	632643
Alfa Aesar	B22149
Bide Pharmatech	BD72211

Database	Data ID
PubChem	98333

M. W.

229.07056

CAS

2164-34-3

Similarity

N/A

ID: 139574

(2R,3R,4S,5R,6R)-2-azido-6-(hydroxymethyl)oxane-3,4,5-triol

$$$$ Data

M. F.

C6H11N3O5

Suppliers	Catalog Number
Sigma Aldrich	513989

Database	Data ID
PubChem	16213748

M. W.

205.16864

CAS

35899-89-9

Similarity

N/A

ID: 139575

3,3-difluoro-2-(pyrrolidin-2-ylmethyl)prop-2-enoic acid

$$$$ Data

M. F.

C8H11F2NO2

Suppliers	Catalog Number
Sigma Aldrich	630462

Database	Data ID
PubChem	16217641

M. W.

191.1752464

CAS

870703-86-9

Similarity

N/A

ID: 139576

2-hexyl-5-(thiophen-2-yl)thiophene

$$$$ Data

M. F.

C14H18S2

Suppliers	Catalog Number
Sigma Aldrich	630519
A&J Pharmtech	AJA-O5522

Database	Data ID
PubChem	15363594

M. W.

250.42272

CAS

173448-31-2

Similarity

N/A

ID: 139577

[(2-methoxyphenyl)methyl](methyl)amine

$$$$ Data

M. F.

C9H13NO

Suppliers	Catalog Number
Sigma Aldrich	593958
Enamine	EN300-07484
A&J Pharmtech	AJA-O9486

Database	Data ID
PubChem	522302

M. W.

151.20562

CAS

6851-80-5

Similarity

N/A

ID: 139578

2,8,9-trimethyl-2,5,8,9-tetraaza-1-phosphabicyclo[3.3.3]undecane hydrochloride

$$$$ Data

M. F.

C9H22ClN4P

Suppliers	Catalog Number
Sigma Aldrich	598151

Database	Data ID
PubChem	16217516

M. W.

252.724541

CAS

138800-17-6

Similarity

N/A

ID: 139579

$$$$ Data

M. F.

C9H13O3SSi

Suppliers	Catalog Number
Sigma Aldrich	593623

Database	Data ID
PubChem	87351

M. W.

229.34822

CAS

Similarity

N/A

ID: 139580

1,5-naphthyridine hydrochloride

$$$$ Data

M. F.

C8H7ClN2

Suppliers	Catalog Number
Sigma Aldrich	594164

Database	Data ID
PubChem	16217463

M. W.

166.60758

CAS

698999-42-7

Similarity

N/A

ID: 139581

diethyl (2-methylprop-2-en-1-yl)phosphonate

$$$$ Data

M. F.

C8H17O3P

Suppliers	Catalog Number
Sigma Aldrich	593095

Database	Data ID
PubChem	11008747

M. W.

192.192541

CAS

51533-70-1

Similarity

N/A

ID: 139582

cyclohexyltriethoxysilane

$$$$ Data

M. F.

C12H26O3Si

Suppliers	Catalog Number
Sigma Aldrich	592420

Database	Data ID
PubChem	15653995

M. W.

246.41854

CAS

18151-84-3

Similarity

N/A

ID: 139583

$$$$ Data

M. F.

C26H24Cl2NP2Pd

Suppliers	Catalog Number
Sigma Aldrich	596930 646555

Database	Data ID
PubChem	16217500

M. W.

589.748982

CAS

Similarity

N/A

ID: 139584

bromo(2-ethylhexyl)magnesium

$$$$ Data

M. F.

C8H17BrMg

Suppliers	Catalog Number
Sigma Aldrich	630551

Database	Data ID
PubChem	14915511

M. W.

217.42958

CAS

90224-21-8

Similarity

N/A

ID: 139585

4-(2-bromoethoxy)-3-methoxybenzaldehyde

$$$$ Data

M. F.

C10H11BrO3

Suppliers	Catalog Number
Sigma Aldrich	597473

Database	Data ID
PubChem	16087294

M. W.

259.09654

CAS

99070-23-2

Similarity

N/A

ID: 139586

[2-(acetyloxy)phenyl](iodo)zinc

$$$$ Data

M. F.

C8H7IO2Zn

Suppliers	Catalog Number
Sigma Aldrich	630357

Database	Data ID
PubChem	16217628

M. W.

327.42445

CAS

Similarity

N/A

ID: 139587

[4-(acetyloxy)phenyl](iodo)zinc

$$$$ Data

M. F.

C8H7IO2Zn

Suppliers	Catalog Number
Sigma Aldrich	630365

Database	Data ID
PubChem	16217629

M. W.

327.42445

CAS

Similarity

N/A

ID: 139588

5-(bromozincio)pentyl acetate

$$$$ Data

M. F.

C7H13BrO2Zn

Suppliers	Catalog Number
Sigma Aldrich	630381

Database	Data ID
PubChem	16217638

M. W.

274.46092

CAS

Similarity

N/A

ID: 139589

4-(bromozincio)butyl acetate

$$$$ Data

M. F.

C6H11BrO2Zn

Suppliers	Catalog Number
Sigma Aldrich	630403

Database	Data ID
PubChem	16217639

M. W.

260.43434

CAS

Similarity

N/A

ID: 139590

iodo(2-phenylphenyl)zinc

$$$$ Data

M. F.

C12H9IZn

Suppliers	Catalog Number
Sigma Aldrich	630411

Database	Data ID
PubChem	16217640

M. W.

345.48433

CAS

Similarity

N/A

ID: 139591

triethoxy[4-(trifluoromethyl)phenyl]silane

$$$$ Data

M. F.

C13H19F3O3Si

Suppliers	Catalog Number
Sigma Aldrich	630438

Database	Data ID
PubChem	11858742

M. W.

308.3688696

CAS

188748-63-2

Similarity

N/A

ID: 139592

1,2,3,4-tetrahydroisoquinolin-5-amine

$$$$ Data

M. F.

C9H12N2

Suppliers	Catalog Number
Sigma Aldrich	596825
A&J Pharmtech	AJA-O34267

Database	Data ID
PubChem	16217499

M. W.

148.20498

CAS

115955-90-3

Similarity

N/A

ID: 139593

[3-(acetyloxy)phenyl](iodo)zinc

$$$$ Data

M. F.

C8H7IO2Zn

Suppliers	Catalog Number
Sigma Aldrich	630373

Database	Data ID
PubChem	16217637

M. W.

327.42445

CAS

Similarity

N/A

ID: 139594

2-(1H-imidazol-1-yl)ethan-1-ol

$$$$ Data

M. F.

C5H8N2O

Suppliers	Catalog Number
Sigma Aldrich	576166
Bide Pharmatech	BD2818
A&J Pharmtech	AJA-O11463

Database	Data ID
PubChem	74168

M. W.

112.12982

CAS

1615-14-1

Similarity

N/A

ID: 139595

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

$$$$ Data More

M. F.

C12H15BF2O2

Suppliers	Catalog Number
Sigma Aldrich	632694
Enamine	EN300-118400
Bide Pharmatech	BD61923

Database	Data ID
PubChem	16217652

M. W.

240.0541064

CAS

1219688-21-7

Similarity

N/A

ID: 139596

bromocopper; tris(triphenylphosphane)

$$$$ Data

M. F.

C54H45BrCuP3

Suppliers	Catalog Number
Sigma Aldrich	572144

Database	Data ID
PubChem	11251615

M. W.

930.306383

CAS

15709-74-7

Similarity

N/A

ID: 139597

(3-bromo-2-propoxyphenyl)boronic acid

$$$$ Data

M. F.

C9H12BBrO3

Suppliers	Catalog Number
Sigma Aldrich	597074
A&J Pharmtech	AJA-O32317

Database	Data ID
PubChem	4072369

M. W.

258.90478

CAS

848779-86-2

Similarity

N/A

ID: 139598

diethyl (¹³C₂)oxalate

$$$$ Data

M. F.

C6H10O4

Suppliers	Catalog Number
Sigma Aldrich	595977

Database	Data ID
PubChem	16217489

M. W.

148.12650968

CAS

150992-84-0

Similarity

N/A

ID: 139599

1-(benzenesulfinyl)piperidine

$$$$ Data

M. F.

C11H15NOS

Suppliers	Catalog Number
Sigma Aldrich	630233

Database	Data ID
PubChem	832420

M. W.

209.3079

CAS

4972-31-0

Similarity

N/A

ID: 139600

2,5-dibromo-4-(decyloxy)phenol

$$$$ Data

M. F.

C16H24Br2O2

Suppliers	Catalog Number
Sigma Aldrich	630543

Database	Data ID
PubChem	16217643

M. W.

408.16856

CAS

870703-49-4

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