Chembase list of 866358 unique molecular structures

$$$$ Data

M. F.

C5H4N2O6

Suppliers	Catalog Number
Sigma Aldrich	531650

Database	Data ID
PubChem	160730

M. W.

188.09506

CAS

4077-62-7

Similarity

N/A

ID: 151352

(2S,4R)-1-[(tert-butoxy)carbonyl]-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pyr...

$$$$ Data

M. F.

C25H28N2O6

Suppliers	Catalog Number
Sigma Aldrich	534390
Bide Pharmatech	BD44781

Database	Data ID
PubChem	2756135

M. W.

452.49962

CAS

176486-63-8

Similarity

N/A

ID: 151353

2-(2H-1,2,3-benzotriazol-2-yl)-6-dodecyl-4-methylphenol

$$$$ Data

M. F.

C25H35N3O

Suppliers	Catalog Number
Sigma Aldrich	535788

Database	Data ID
PubChem	86375

M. W.

393.5649

CAS

125304-04-3

Similarity

N/A

ID: 151354

bromo(heptyl)magnesium

$$$$ Data

M. F.

C7H15BrMg

Suppliers	Catalog Number
Sigma Aldrich	550655

Database	Data ID
PubChem	10910616

M. W.

203.403

CAS

13125-66-1

Similarity

N/A

ID: 151355

N,N-bis(prop-2-en-1-yl)carbamoyl chloride

$$$$ Data

M. F.

C7H10ClNO

Suppliers	Catalog Number
Sigma Aldrich	518476

Database	Data ID
PubChem	3449313

M. W.

159.6134

CAS

25761-72-2

Similarity

N/A

ID: 151356

λ³-iodyliumylidene bis(pyridine) tetrafluoroboranuide

$$$$ Data

M. F.

C10H10BF4IN2

Suppliers	Catalog Number
Sigma Aldrich	531634

Database	Data ID
PubChem	71311511

M. W.

371.9088828

CAS

15656-28-7

Similarity

N/A

ID: 151357

2-(2H-1,2,3-benzotriazol-2-yl)-4,6-bis(2-phenylpropan-2-yl)phenol

$$$$ Data

M. F.

C30H29N3O

Suppliers	Catalog Number
Sigma Aldrich	535753
Bide Pharmatech	BD22285

Database	Data ID
PubChem	112412

M. W.

447.57076

CAS

70321-86-7

Similarity

N/A

ID: 151358

2,7-diiodo-9H-fluorene

$$$$ Data

M. F.

C13H8I2

Suppliers	Catalog Number
Sigma Aldrich	546771

Database	Data ID
PubChem	634493

M. W.

418.01156

CAS

16218-28-3

Similarity

N/A

ID: 151359

dichloroindigane

$$$$ Data

M. F.

Cl2In

Suppliers	Catalog Number
Sigma Aldrich	548456

Database	Data ID
PubChem	139207

M. W.

185.724

CAS

13465-11-7

Similarity

N/A

ID: 151360

2-[2-(prop-2-enoyloxy)ethoxy]ethyl prop-2-enoate

$$$$ Data

M. F.

C10H14O5

Suppliers	Catalog Number
Sigma Aldrich	437433
Alfa Aesar	L10682

Database	Data ID
PubChem	19996

M. W.

214.21516

CAS

4074-88-8

Similarity

N/A

ID: 151361

(1R)-1-(pyridin-4-yl)ethan-1-ol

$$$$ Data More

M. F.

C7H9NO

Suppliers	Catalog Number
Sigma Aldrich	448532 82902
Alfa Aesar	H51033
Enamine	EN300-53671

Database	Data ID
PubChem	11804747

M. W.

123.15246

CAS

27854-88-2

Similarity

N/A

ID: 151362

tert-butyl N-(2-sulfanylethyl)carbamate

$$$$ Data

M. F.

C7H15NO2S

Suppliers	Catalog Number
Sigma Aldrich	458910 15303
Enamine	EN300-88714

Database	Data ID
PubChem	3017761

M. W.

177.2645

CAS

67385-09-5

Similarity

N/A

ID: 151363

(3'aR,5'S,6'S,6'aR)-5'-{1,4-dioxaspiro[4.5]decan-2-yl}-tetrahydrospiro[cyclohexa...

$$$$ Data

M. F.

C18H28O6

Suppliers	Catalog Number
Sigma Aldrich	462950

Database	Data ID
PubChem	2724782

M. W.

340.41132

CAS

23397-76-4

Similarity

N/A

ID: 151364

dimethyl(nonyl)amine

$$$$ Data

M. F.

C11H25N

Suppliers	Catalog Number
Sigma Aldrich	464295 40930

Database	Data ID
PubChem	546933

M. W.

171.3229

CAS

17373-27-2

Similarity

N/A

ID: 151365

(2R,3S,4R,5R)-6-[(tert-butyldiphenylsilyl)oxy]-2,3,4,5-tetrahydroxyhexanal

$$$$ Data

M. F.

C22H30O6Si

Suppliers	Catalog Number
Sigma Aldrich	472786

Database	Data ID
PubChem	71311512

M. W.

418.5555

CAS

87316-22-1

Similarity

N/A

ID: 151366

(²H₁₀)cyclohexan-1-one

$$$$ Data

M. F.

C6H10O

Suppliers	Catalog Number
Sigma Aldrich	475378

Database	Data ID
PubChem	12998629

M. W.

98.143

CAS

51209-49-5

Similarity

N/A

ID: 151367

5-[4-(2-{4-[(1,3-dioxo-1,3-dihydro-2-benzofuran-5-yl)oxy]phenyl}propan-2-yl)phen...

$$$$ Data

M. F.

C31H20O8

Suppliers	Catalog Number
Sigma Aldrich	478032
Bide Pharmatech	BD91867

Database	Data ID
PubChem	94483

M. W.

520.4857

CAS

38103-06-9

Similarity

N/A

ID: 151368

(3-chloro-2-hydroxypropyl)trimethylazanium chloride

$$$$ Data

M. F.

C6H15Cl2NO

Suppliers	Catalog Number
Sigma Aldrich	348287 24888
Bide Pharmatech	BD45073

Database	Data ID
PubChem	18732

M. W.

188.0954

CAS

3327-22-8

Similarity

N/A

ID: 151369

6-bromo-2,2-dimethylhexanenitrile

$$$$ Data

M. F.

C8H14BrN

Suppliers	Catalog Number
Sigma Aldrich	418781

Database	Data ID
PubChem	4638215

M. W.

204.10746

CAS

53545-96-3

Similarity

N/A

ID: 151370

cerium(3+) ion hydrate tritrifluoromethanesulfonate

$$$$ Data

M. F.

C3H2CeF9O10S3

Suppliers	Catalog Number
Sigma Aldrich	422312

Database	Data ID
PubChem	71311513

M. W.

605.3386088

CAS

698999-65-4

Similarity

N/A

ID: 151371

4-tert-butyl-1,2-dimethylbenzene

$$$$ Data

M. F.

C12H18

Suppliers	Catalog Number
Sigma Aldrich	425141
Alfa Aesar	L08552
Bide Pharmatech	BD100368

Database	Data ID
PubChem	81881

M. W.

162.27132

CAS

7397-06-0

Similarity

N/A

ID: 151372

2,2,4,4,6,6,8,8,10,10-decamethyl-3,5,7,9-tetraoxa-2,4,6,8,10-pentasilaundecane

$$$$ Data

M. F.

C12H36O4Si5

Suppliers	Catalog Number
Sigma Aldrich	447269

Database	Data ID
PubChem	8853

M. W.

384.83934

CAS

141-63-9

Similarity

N/A

ID: 151373

4-(hydroxymethyl)-1,3-dioxolan-2-one

$$$$ Data

M. F.

C4H6O4

Suppliers	Catalog Number
Sigma Aldrich	455067

Database	Data ID
PubChem	97944

M. W.

118.08804

CAS

931-40-8

Similarity

N/A

ID: 151374

1,5-dichloro-2,3-dinitrobenzene

$$$$ Data

M. F.

C6H2Cl2N2O4

Suppliers	Catalog Number
Sigma Aldrich	319759

Database	Data ID
PubChem	120009

M. W.

236.99708

CAS

28689-08-9

Similarity

N/A

ID: 151375

(2S)-4-methyl-1,1-diphenylpentan-2-amine

$$$$ Data

M. F.

C18H23N

Suppliers	Catalog Number
Sigma Aldrich	554626

Database	Data ID
PubChem	9816466

M. W.

253.38192

CAS

233772-40-2

Similarity

N/A

ID: 151376

(4R,4aS,6aS,6bR,8aR,12aR,12bS,14aS,14bS)-4,4a,6b,8a,11,11,12b,14a-octamethyl-doc...

$$$$ Data

M. F.

C30H50O

Suppliers	Catalog Number
Sigma Aldrich	855022 16232
BioBioPha	BBP00381

Database	Data ID
PubChem	91472

M. W.

426.7174

CAS

559-74-0

Similarity

N/A

ID: 151377

1-bromo-4-methylnaphthalene

$$$$ Data

M. F.

C11H9Br

Suppliers	Catalog Number
Sigma Aldrich	B72604
Alfa Aesar	H55039
Bide Pharmatech	BD13672

Database	Data ID
PubChem	81112

M. W.

221.09316

CAS

6627-78-7

Similarity

N/A

ID: 151378

copper(¹⁵N)carbonitrile

$$$$ Data

M. F.

CCuN

Suppliers	Catalog Number
Sigma Aldrich	423645

Database	Data ID
PubChem	16212737

M. W.

90.5568089

CAS

204571-13-1

Similarity

N/A

ID: 151379

ethenyl octadecanoate

$$$$ Data

M. F.

C20H38O2

Suppliers	Catalog Number
Sigma Aldrich	436208

Database	Data ID
PubChem	66077

M. W.

310.51452

CAS

111-63-7

Similarity

N/A

ID: 151380

3,3,5-trimethylcyclohexyl 2-methylprop-2-enoate

$$$$ Data

M. F.

C13H22O2

Suppliers	Catalog Number
Sigma Aldrich	441120
Alfa Aesar	L12193

Database	Data ID
PubChem	111032

M. W.

210.31258

CAS

7779-31-9

Similarity

N/A

ID: 151381

3,5-bis(ethoxycarbonyl)benzoic acid

$$$$ Data

M. F.

C13H14O6

Suppliers	Catalog Number
Sigma Aldrich	444707

Database	Data ID
PubChem	5079721

M. W.

266.24666

CAS

4105-93-5

Similarity

N/A

ID: 151382

1,4-dimethyl (2R)-2-hydroxybutanedioate

$$$$ Data

M. F.

C6H10O5

Suppliers	Catalog Number
Sigma Aldrich	455040 02318

Database	Data ID
PubChem	11062697

M. W.

162.1406

CAS

70681-41-3

Similarity

N/A

ID: 151383

tris(²H₃)methyl(²H₉)pentane

$$$$ Data

M. F.

C8H18

Suppliers	Catalog Number
Sigma Aldrich	456322

Database	Data ID
PubChem	16212984

M. W.

114.22852

CAS

51685-57-5

Similarity

N/A

ID: 151384

(1S,8R)-4,10-dioxapentacyclo[6.3.1.0²,⁷.0³,

$$$$ Data

M. F.

C10H12O2

Suppliers	Catalog Number
Sigma Aldrich	D81009

Database	Data ID
PubChem	71311514

M. W.

164.20108

CAS

81-21-0

Similarity

N/A

ID: 151385

diethyl (2,2,2-trifluoro-1-hydroxyethyl)phosphonate

$$$$ Data

M. F.

C6H12F3O4P

Suppliers	Catalog Number
Sigma Aldrich	439827

Database	Data ID
PubChem	4568496

M. W.

236.1260506

CAS

156748-67-3

Similarity

N/A

ID: 151386

lanthanumtriol

$$$$ Data

M. F.

H3LaO3

Suppliers	Catalog Number
Sigma Aldrich	447226

Database	Data ID
PubChem	5061201

M. W.

189.92752

CAS

14507-19-8

Similarity

N/A

ID: 151387

(3aR,6aS)-2H,3H,3aH,6H,6aH-cyclopenta[b]furan-2-one

$$$$ Data

M. F.

C7H8O2

Suppliers	Catalog Number
Sigma Aldrich	448478 75651

Database	Data ID
PubChem	643405

M. W.

124.13722

CAS

43119-28-4

Similarity

N/A

ID: 151388

(2R,3S)-2,3-diphenyl-1-propylaziridine

$$$$ Data

M. F.

C17H19N

Suppliers	Catalog Number
Sigma Aldrich	452076

Database	Data ID
PubChem	11817240

M. W.

237.33946

CAS

314062-46-9

Similarity

N/A

ID: 151389

(²H₁₂)tetraphene

$$$$ Data

M. F.

C18H12

Suppliers	Catalog Number
Sigma Aldrich	456306 442468

Database	Data ID
PubChem	12279531

M. W.

228.28788

CAS

1718-53-2

Similarity

N/A

ID: 151390

2-butyl-2,3-dihydro-1H-inden-1-one

$$$$ Data

M. F.

C13H16O

Suppliers	Catalog Number
Sigma Aldrich	462845

Database	Data ID
PubChem	3404327

M. W.

188.26554

CAS

76937-26-3

Similarity

N/A

ID: 151391

4-nitro-2,1,3-benzoselenadiazole

$$$$ Data

M. F.

C6H3N3O2Se

Suppliers	Catalog Number
Sigma Aldrich	467235

Database	Data ID
PubChem	4161717

M. W.

228.06692

CAS

20718-41-6

Similarity

N/A

ID: 151392

dipotassium 2,2',2''-spiroter[[1,3,2]benzodioxasilole]-2,2-diuide

$$$$ Data

M. F.

C18H12K2O6Si

Suppliers	Catalog Number
Sigma Aldrich	468452

Database	Data ID
PubChem	13620934

M. W.

430.56638

CAS

101519-13-5

Similarity

N/A

ID: 151393

(2R,3R)-2,3-dihydroxybutanedioic acid ethyl (3R)-piperidine-3-carboxylate

$$$$ Data

M. F.

C12H21NO8

Suppliers	Catalog Number
Sigma Aldrich	472719
Bide Pharmatech	BD14278

Database	Data ID
PubChem	14183616

M. W.

307.29704

CAS

167392-57-6

Similarity

N/A

ID: 151394

3,4,6-trimethoxy-1,3-dihydro-2-benzofuran-1-one

$$$$ Data

M. F.

C11H12O5

Suppliers	Catalog Number
Sigma Aldrich	475297

Database	Data ID
PubChem	2818143

M. W.

224.20998

CAS

189454-29-3

Similarity

N/A

ID: 151395

[phenyl(prop-2-en-1-yl)phosphoroso]benzene

$$$$ Data

M. F.

C15H15OP

Suppliers	Catalog Number
Sigma Aldrich	477966

Database	Data ID
PubChem	138131

M. W.

242.252761

CAS

4141-48-4

Similarity

N/A

ID: 151396

(1-¹³C)prop-2-enoic acid

$$$$ Data

M. F.

C3H4O2

Suppliers	Catalog Number
Sigma Aldrich	487899

Database	Data ID
PubChem	12999056

M. W.

73.05531484

CAS

95387-98-7

Similarity

N/A

ID: 151397

2-amino-4-methylpentanoic acid

$$$$ Data

M. F.

C6H13NO2

Suppliers	Catalog Number
Sigma Aldrich	488992

Database	Data ID
PubChem	10176157

M. W.

132.1663289

CAS

81387-51-1

Similarity

N/A

ID: 151398

benzoyl chloride

$$$$ Data

M. F.

C7H5ClO

Suppliers	Catalog Number
Sigma Aldrich	279323

Database	Data ID
PubChem	11105462

M. W.

141.55965484

CAS

52947-05-4

Similarity

N/A

ID: 151399

ethyl 2-(diethoxyphosphoryl)(1,2-¹³C₂)acetate

$$$$ Data

M. F.

C8H17O5P

Suppliers	Catalog Number
Sigma Aldrich	283843

Database	Data ID
PubChem	10911236

M. W.

226.17665068

CAS

100940-60-1

Similarity

N/A

ID: 151400

1,3-bis(benzyloxy)propan-2-ol

$$$$ Data

M. F.

C17H20O3

Suppliers	Catalog Number
Sigma Aldrich	288489 33804
TRC	D418080

Database	Data ID
PubChem	247614

M. W.

272.3389

CAS

6972-79-8

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