Chembase list of 866358 unique molecular structures

$$$$ Data

M. F.

C7H7NO3

Suppliers	Catalog Number
Sigma Aldrich	101400 236284 36915
Alfa Aesar	A19518
Chemik	CHB83101

Database	Data ID
PubChem	7048

M. W.

153.13538

CAS

91-23-6

Similarity

N/A

ID: 136852

(1R,4S,7R,16S)-1,4,5,6,7,10,11,12,13,16,17,18,19,19,20,20-hexadecachlorohexacycl...

$$$$ Data

M. F.

C20H4Cl16

Suppliers	Catalog Number
Sigma Aldrich	184926

Database	Data ID
PubChem	71309995

M. W.

811.49376

CAS

80789-64-6

Similarity

N/A

ID: 136853

2-[(2-aminoethyl)(2-hydroxyethyl)amino]ethan-1-ol

$$$$ Data

M. F.

C6H16N2O2

Suppliers	Catalog Number
Sigma Aldrich	480614
Alfa Aesar	32312

Database	Data ID
PubChem	98535

M. W.

148.20344

CAS

3197-06-6

Similarity

N/A

ID: 136854

(²H₁₂)hexane-1,6-diamine

$$$$ Data

M. F.

C6H16N2

Suppliers	Catalog Number
Sigma Aldrich	491179
TRC	D416172

Database	Data ID
PubChem	71309996

M. W.

116.20464

CAS

124405-63-6

Similarity

N/A

ID: 136855

[4-(hydroxydimethylsilyl)phenyl]dimethylsilanol

$$$$ Data

M. F.

C10H18O2Si2

Suppliers	Catalog Number
Sigma Aldrich	497193

Database	Data ID
PubChem	75989

M. W.

226.41972

CAS

2754-32-7

Similarity

N/A

ID: 136856

bis(3-butylcyclopenta-2,4-dien-1-ide); dichlorotungstenbis(ylium)

$$$$

M. F.

C18H26Cl2W

Suppliers	Catalog Number
Sigma Aldrich	512575

Database

Data ID

M. W.

497.14504

CAS

87695-18-9

Similarity

N/A

ID: 136857

5-tert-butyl-2,2,8,8-tetramethyl-3,5,7-triaza-4,6-disilanonane

$$$$ Data

M. F.

C12H33N3Si2

Suppliers	Catalog Number
Sigma Aldrich	527394

Database	Data ID
PubChem	71309997

M. W.

275.58152

CAS

302912-47-6

Similarity

N/A

ID: 136858

tetraphenylarsanium hydrate chloride

$$$$ Data

M. F.

C24H22AsClO

Suppliers	Catalog Number
Sigma Aldrich	T25305

Database	Data ID
PubChem	2723786

M. W.

436.80548

CAS

507-28-8

Similarity

N/A

ID: 136859

(2R,3S)-1,2,3-triphenylaziridine

$$$$ Data

M. F.

C20H17N

Suppliers	Catalog Number
Sigma Aldrich	452025

Database	Data ID
PubChem	1550757

M. W.

271.35568

CAS

7042-42-4

Similarity

N/A

ID: 136860

dicyclohexyl(methyl)silane

$$$$ Data

M. F.

C13H26Si

Suppliers	Catalog Number
Sigma Aldrich	317357

Database	Data ID
PubChem	6329225

M. W.

210.43104

CAS

37591-76-7

Similarity

N/A

ID: 136861

(²H₃)methoxybenzene

$$$$ Data

M. F.

C7H8O

Suppliers	Catalog Number
Sigma Aldrich	331228

Database	Data ID
PubChem	12209347

M. W.

108.13782

CAS

4019-63-0

Similarity

N/A

ID: 136862

1-methylanthracene

$$$$ Data

M. F.

C15H12

Suppliers	Catalog Number
Sigma Aldrich	333573

Database	Data ID
PubChem	11884

M. W.

192.25578

CAS

610-48-0

Similarity

N/A

ID: 136863

(3S)-3-hydroxy-4,4-dimethyloxolan-2-one

$$$$ Data

M. F.

C6H10O3

Suppliers	Catalog Number
Sigma Aldrich	729698 437328 55199

Database	Data ID
PubChem	736053

M. W.

130.1418

CAS

5405-40-3

Similarity

N/A

ID: 136864

dichloro(²H₈)butane

$$$$ Data

M. F.

C4H8Cl2

Suppliers	Catalog Number
Sigma Aldrich	491152

Database	Data ID
PubChem	16213505

M. W.

127.01232

CAS

83547-96-0

Similarity

N/A

ID: 136865

3-(dimethylamino)-2-methyl-1-phenylpropan-1-one hydrochloride

$$$$ Data

M. F.

C12H18ClNO

Suppliers	Catalog Number
Sigma Aldrich	495891

Database	Data ID
PubChem	199992

M. W.

227.73042

CAS

5400-92-0

Similarity

N/A

ID: 136866

$$$$ Data

M. F.

C8H9O2

Suppliers	Catalog Number
Sigma Aldrich	524662 524646 524654

Database	Data ID
PubChem	7738

M. W.

137.15586

CAS

Similarity

N/A

ID: 136867

(4R)-4-hexyl-2,2-dimethyl-1,3-dioxane

$$$$ Data

M. F.

C12H24O2

Suppliers	Catalog Number
Sigma Aldrich	539678

Database	Data ID
PubChem	2734579

M. W.

200.31776

CAS

139008-44-9

Similarity

N/A

ID: 136868

16-chloro-2,15,17,30,42,43-hexaaza-16-boraundecacyclo[29.10.1.1¹^...

$$$$ Data

M. F.

C36H22BClN6

Suppliers	Catalog Number
Sigma Aldrich	427756

Database	Data ID
PubChem	71309998

M. W.

584.86408

CAS

142710-56-3

Similarity

N/A

ID: 136869

dizinc(2+) ion tris(zincdiol) hydrate dicarbonate

$$$$ Data

M. F.

C2H8O13Zn5

Suppliers	Catalog Number
Sigma Aldrich	367206

Database	Data ID
PubChem	71309999

M. W.

566.97712

CAS

Similarity

N/A

ID: 136870

2-[2-(benzyloxy)ethyl]-5,5-dimethyl-1,3-dioxane

$$$$ Data

M. F.

C15H22O3

Suppliers	Catalog Number
Sigma Aldrich	368377

Database	Data ID
PubChem	3625722

M. W.

250.33338

CAS

116376-29-5

Similarity

N/A

ID: 136871

(auriosulfanyl)gold

$$$$ Data

M. F.

Au2S

Suppliers	Catalog Number
Sigma Aldrich	398438

Database	Data ID
PubChem	102105

M. W.

425.9981

CAS

1303-60-2

Similarity

N/A

ID: 136872

(formyloxy)cuprio formate hydrate

$$$$ Data

M. F.

C2H4CuO5

Suppliers	Catalog Number
Sigma Aldrich	404942

Database	Data ID
PubChem	16212598

M. W.

171.59616

CAS

133386-04-6

Similarity

N/A

ID: 136873

4-({[(4-oxopent-2-en-2-yl)oxy]bis(propan-2-yloxy)titanio}oxy)pent-3-en-2-one

$$$$ Data

M. F.

C16H28O6Ti

Suppliers	Catalog Number
Sigma Aldrich	421065 325252 38433

Database	Data ID
PubChem	6010749

M. W.

364.25692

CAS

17927-72-9

Similarity

N/A

ID: 136874

bromo[(1r,3R,5S,7r)-3,5-dimethyladamantan-1-yl]zinc

$$$$ Data

M. F.

C12H19BrZn

Suppliers	Catalog Number
Sigma Aldrich	498432

Database	Data ID
PubChem	71310000

M. W.

308.56326

CAS

312692-99-2

Similarity

N/A

ID: 136875

3-({tris[(4-hydroxyoctan-3-yl)oxy]titanio}oxy)octan-4-ol

$$$$ Data

M. F.

C32H68O8Ti

Suppliers	Catalog Number
Sigma Aldrich	511080

Database	Data ID
PubChem	71310001

M. W.

628.74452

CAS

5575-43-9

Similarity

N/A

ID: 136876

benzyl (2S)-3-[(tert-butyldimethylsilyl)oxy]-2-(dibenzylamino)propanoate

$$$$ Data

M. F.

C30H39NO3Si

Suppliers	Catalog Number
Sigma Aldrich	522074

Database	Data ID
PubChem	22831406

M. W.

489.72106

CAS

307496-36-2

Similarity

N/A

ID: 136877

2-(1-methyl-1H-indol-3-yl)-2-oxoacetic acid

$$$$ Data

M. F.

C11H9NO3

Suppliers	Catalog Number
Sigma Aldrich	525871

Database	Data ID
PubChem	4589028

M. W.

203.19406

CAS

51584-18-0

Similarity

N/A

ID: 136878

bis(dioxotitanium); oxo[(oxolanthanio)oxy]lanthanum

$$$$ Data

M. F.

La2O7Ti2

Suppliers	Catalog Number
Sigma Aldrich	403679

Database	Data ID
PubChem	71310002

M. W.

485.5408

CAS

12031-47-9

Similarity

N/A

ID: 136879

1-(5-chloro-2-hydroxyphenyl)-3-phenylpropane-1,3-dione

$$$$ Data

M. F.

C15H11ClO3

Suppliers	Catalog Number
Sigma Aldrich	417386

Database	Data ID
PubChem	724088

M. W.

274.69904

CAS

5067-25-4

Similarity

N/A

ID: 136880

amine (⁸¹Br)hydrobromide

$$$$ Data

M. F.

BrN

Suppliers	Catalog Number
Sigma Aldrich	451959

Database	Data ID
PubChem	71310003

M. W.

94.92299

CAS

Similarity

N/A

ID: 136881

dimethylbis(2-methyl-1H-inden-1-yl)silane

$$$$ Data

M. F.

C22H24Si

Suppliers	Catalog Number
Sigma Aldrich	458732

Database	Data ID
PubChem	4050248

M. W.

316.51146

CAS

143232-13-7

Similarity

N/A

ID: 136882

2-ethyl-1H-indene

$$$$ Data

M. F.

C11H12

Suppliers	Catalog Number
Sigma Aldrich	462683
Alfa Aesar	B23104

Database	Data ID
PubChem	582328

M. W.

144.21298

CAS

17059-50-6

Similarity

N/A

ID: 136883

bis(acetonitrile); tetrachlororutheniumuide; tetraethylazanium

$$$$ Data

M. F.

C12H26Cl4N3Ru

Suppliers	Catalog Number
Sigma Aldrich	363707

Database	Data ID
PubChem	16212316

M. W.

455.23694

CAS

74077-58-0

Similarity

N/A

ID: 136884

bis(prop-2-en-1-yl) dicarbonate

$$$$ Data

M. F.

C8H10O5

Suppliers	Catalog Number
Sigma Aldrich	367230 32596

Database	Data ID
PubChem	4384857

M. W.

186.162

CAS

115491-93-5

Similarity

N/A

ID: 136885

2,5-diphenyl-1,6,7λ⁴-[1λ⁴,2]dithiolo[5,1-e][1λ⁴

$$$$ Data

M. F.

C17H12S3

Suppliers	Catalog Number
Sigma Aldrich	374326

Database	Data ID
PubChem	136818

M. W.

312.47218

CAS

1033-90-5

Similarity

N/A

ID: 136886

(7Z)-pentadec-7-en-1-ol

$$$$ Data

M. F.

C15H30O

Suppliers	Catalog Number
Sigma Aldrich	249009

Database	Data ID
PubChem	5369066

M. W.

226.3981

CAS

40642-43-1

Similarity

N/A

ID: 136887

chloro(2-chloroethoxy)methanone

$$$$ Data

M. F.

C3H4Cl2O2

Suppliers	Catalog Number
Sigma Aldrich	252514
Bide Pharmatech	BD73586

Database	Data ID
PubChem	12305

M. W.

142.96866

CAS

627-11-2

Similarity

N/A

ID: 136888

chloro(propan-2-yl)magnesium

$$$$ Data

M. F.

C3H7ClMg

Suppliers	Catalog Number
Sigma Aldrich	224383 257028 529931 (more...)

Database	Data ID
PubChem	101955

M. W.

102.84568

CAS

1068-55-9

Similarity

N/A

ID: 136889

butyltripropylazanium bromide

$$$$ Data

M. F.

C13H30BrN

Suppliers	Catalog Number
Sigma Aldrich	280380

Database	Data ID
PubChem	3017238

M. W.

280.288

CAS

61175-77-7

Similarity

N/A

ID: 136890

(2-chlorophenyl)methyl 2,5-dioxopyrrolidin-1-yl carbonate

$$$$ Data

M. F.

C12H10ClNO5

Suppliers	Catalog Number
Sigma Aldrich	289493
Bide Pharmatech	BD13746

Database	Data ID
PubChem	580665

M. W.

283.6645

CAS

65853-65-8

Similarity

N/A

ID: 136891

methyl 3,5-dioxo-4-(prop-2-en-1-yl)cyclohexane-1-carboxylate

$$$$ Data

M. F.

C11H14O4

Suppliers	Catalog Number
Sigma Aldrich	292931

Database	Data ID
PubChem	688103

M. W.

210.22646

CAS

52935-96-3

Similarity

N/A

ID: 136892

4,5-dimethyl (4S,5S)-2-phenyl-1,3-dioxolane-4,5-dicarboxylate

$$$$ Data

M. F.

C13H14O6

Suppliers	Catalog Number
Sigma Aldrich	13476 296449

Database	Data ID
PubChem	719735

M. W.

266.24666

CAS

38270-70-1

Similarity

N/A

ID: 136893

N-(7-fluoro-9H-fluoren-2-yl)acetamide

$$$$ Data

M. F.

C15H12FNO

Suppliers	Catalog Number
Sigma Aldrich	299871

Database	Data ID
PubChem	9575

M. W.

241.2602832

CAS

343-89-5

Similarity

N/A

ID: 136894

3-methyl-2,3-dihydro-1,3-benzothiazole-2-selone

$$$$ Data

M. F.

C8H8NSSe

Suppliers	Catalog Number
Sigma Aldrich	308978

Database	Data ID
PubChem	76030

M. W.

229.18082

CAS

2786-43-8

Similarity

N/A

ID: 136895

$$$$ Data

M. F.

C13H17N2O2

Suppliers	Catalog Number
Sigma Aldrich	331198

Database	Data ID
PubChem	11413631

M. W.

233.28628

CAS

18796-03-7

Similarity

N/A

ID: 136896

(2E)-3-[4-(diethylamino)phenyl]prop-2-enenitrile

$$$$ Data

M. F.

C13H16N2

Suppliers	Catalog Number
Sigma Aldrich	338478

Database	Data ID
PubChem	6118722

M. W.

200.27954

CAS

119516-33-5

Similarity

N/A

ID: 136897

sulfuric acid di(¹⁴N)amine

$$$$ Data

M. F.

H8N2O4S

Suppliers	Catalog Number
Sigma Aldrich	485306 451975 485411

Database	Data ID
PubChem	71310004

M. W.

132.13226801

CAS

7783-20-2

Similarity

N/A

ID: 136898

(3aS,4R,5S,6aR)-4-(hydroxymethyl)-2-oxo-hexahydro-2H-cyclopenta[b]furan-5-yl 4-p...

$$$$ Data

M. F.

C21H20O5

Suppliers	Catalog Number
Sigma Aldrich	453226

Database	Data ID
PubChem	289982

M. W.

352.3805

CAS

39265-57-1

Similarity

N/A

ID: 136899

2-({2-[(2-methylprop-2-enoyl)oxy]ethoxy}carbonyl)benzoic acid

$$$$ Data

M. F.

C14H14O6

Suppliers	Catalog Number
Sigma Aldrich	454958

Database	Data ID
PubChem	3709580

M. W.

278.25736

CAS

27697-00-3

Similarity

N/A

ID: 136900

(2S)-2-benzenesulfonamidopentanedioic acid

$$$$ Data

M. F.

C11H13NO6S

Suppliers	Catalog Number
Sigma Aldrich	462748

Database	Data ID
PubChem	1810809

M. W.

287.28902

CAS

20531-36-6

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