Chembase list of 866358 unique molecular structures

$$$$ Data

M. F.

C4H6O2

Suppliers	Catalog Number
Sigma Aldrich	493481

Database	Data ID
PubChem	16213619

M. W.

88.07454968

CAS

106139-40-6

Similarity

N/A

ID: 151102

(4S)-4-(1H-indol-3-ylmethyl)-1,3-oxazolidin-2-one

$$$$ Data

M. F.

C12H12N2O2

Suppliers	Catalog Number
Sigma Aldrich	496049

Database	Data ID
PubChem	10775090

M. W.

216.23588

CAS

152153-01-0

Similarity

N/A

ID: 151103

λ²-cobalt(2+) ion sulfuric acid diamine hexahydrate sulfate

$$$$ Data

M. F.

CoH20N2O14S2

Suppliers	Catalog Number
Sigma Aldrich	497363

Database	Data ID
PubChem	56846376

M. W.

395.227

CAS

13586-38-4

Similarity

N/A

ID: 151104

heptane-2,3-dione

$$$$ Data

M. F.

C7H12O2

Suppliers	Catalog Number
Sigma Aldrich	W254304
Alfa Aesar	A19136

Database	Data ID
PubChem	60983

M. W.

128.16898

CAS

96-04-8

Similarity

N/A

ID: 151105

3-(acetyloxy)benzoic acid

$$$$ Data

M. F.

C9H8O4

Suppliers	Catalog Number
Sigma Aldrich	479349
Enamine	EN300-53676

Database	Data ID
PubChem	238669

M. W.

180.15742

CAS

6304-89-8

Similarity

N/A

ID: 151106

hexaphenyl-1,3,5,2,4,6-trioxatrisilinane

$$$$ Data

M. F.

C36H30O3Si3

Suppliers	Catalog Number
Sigma Aldrich	483168
Alfa Aesar	B23061

Database	Data ID
PubChem	68187

M. W.

594.8781

CAS

512-63-0

Similarity

N/A

ID: 151107

1-(²H₃)methylpyrrolidine

$$$$ Data

M. F.

C5H11N

Suppliers	Catalog Number
Sigma Aldrich	491233

Database	Data ID
PubChem	12227859

M. W.

85.14754

CAS

77422-30-1

Similarity

N/A

ID: 151108

2-amino(1-¹³C)butanedioic acid

$$$$ Data

M. F.

C4H7NO4

Suppliers	Catalog Number
Sigma Aldrich	492345

Database	Data ID
PubChem	10290822

M. W.

134.09533484

CAS

137168-39-9

Similarity

N/A

ID: 151109

bromo(2-ethylhexyl)zinc

$$$$ Data

M. F.

C8H17BrZn

Suppliers	Catalog Number
Sigma Aldrich	498556

Database	Data ID
PubChem	4178495

M. W.

258.50458

CAS

312693-03-1

Similarity

N/A

ID: 151110

(S)-4-methylbenzene-1-sulfinamide

$$$$ Data

M. F.

C7H9NOS

Suppliers	Catalog Number
Sigma Aldrich	520497 516899

Database	Data ID
PubChem	11116285

M. W.

155.21746

CAS

247089-85-6

Similarity

N/A

ID: 151111

dodecyl chloroformate

$$$$ Data

M. F.

C13H25ClO2

Suppliers	Catalog Number
Sigma Aldrich	518514
Bide Pharmatech	BD126782

Database	Data ID
PubChem	90513

M. W.

248.7894

CAS

24460-74-0

Similarity

N/A

ID: 151112

2-phenylthiophene

$$$$ Data

M. F.

C10H8S

Suppliers	Catalog Number
Sigma Aldrich	520578
Alfa Aesar	H60819

Database	Data ID
PubChem	69999

M. W.

160.23552

CAS

825-55-8

Similarity

N/A

ID: 151113

tributyl(3-methylbut-2-en-1-yl)stannane

$$$$ Data

M. F.

C17H36Sn

Suppliers	Catalog Number
Sigma Aldrich	499846
Alfa Aesar	L20214

Database	Data ID
PubChem	2734722

M. W.

359.16874

CAS

53911-92-5

Similarity

N/A

ID: 151114

methyl 1H-1,2,4-triazole-3-carboxylate

$$$$ Data More

M. F.

C4H5N3O2

Suppliers	Catalog Number
Sigma Aldrich	530352
Alfa Aesar	B24750
Enamine	EN300-53054

Database	Data ID
PubChem	2735089

M. W.

127.1014

CAS

4928-88-5

Similarity

N/A

ID: 151115

2-bromo-3,4,6-trichlorophenol

$$$$ Data

M. F.

C6H2BrCl3O

Suppliers	Catalog Number
Sigma Aldrich	531642

Database	Data ID
PubChem	2769421

M. W.

276.34248

CAS

4524-78-1

Similarity

N/A

ID: 151116

(2S)-6-amino-2-{N-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-2,2,2-trifluoroacetam...

$$$$ Data

M. F.

C20H27F3N2O5

Suppliers	Catalog Number
Sigma Aldrich	532940

Database	Data ID
PubChem	16216955

M. W.

432.4339896

CAS

130414-30-1

Similarity

N/A

ID: 151117

bis[2,2,6,6-tetramethyl-1-(octyloxy)piperidin-4-yl] decanedioate

$$$$ Data

M. F.

C44H84N2O6

Suppliers	Catalog Number
Sigma Aldrich	535761

Database	Data ID
PubChem	3592789

M. W.

737.14756

CAS

129757-67-1

Similarity

N/A

ID: 151118

methaneseleninic acid

$$$$ Data

M. F.

CH4O2Se

Suppliers	Catalog Number
Sigma Aldrich	541281

Database	Data ID
PubChem	161597

M. W.

127.00126

CAS

28274-57-9

Similarity

N/A

ID: 151119

copper(2+) ion diniobiumoylolate

$$$$ Data

M. F.

CuNb2O6

Suppliers	Catalog Number
Sigma Aldrich	548499

Database	Data ID
PubChem	16217085

M. W.

345.35516

CAS

12273-00-6

Similarity

N/A

ID: 151120

ethyl quinoline-3-carboxylate

$$$$ Data

M. F.

C12H11NO2

Suppliers	Catalog Number
Sigma Aldrich	550612

Database	Data ID
PubChem	282842

M. W.

201.22124

CAS

50741-46-3

Similarity

N/A

ID: 151121

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

$$$$ Data

M. F.

C18H23N

Suppliers	Catalog Number
Sigma Aldrich	554618

Database	Data ID
PubChem	16217137

M. W.

253.38192

CAS

352535-73-0

Similarity

N/A

ID: 151122

2-acetyl-2,3-dihydro-1H-indene-1,3-dione

$$$$ Data

M. F.

C11H8O3

Suppliers	Catalog Number
Sigma Aldrich	539791

Database	Data ID
PubChem	70810

M. W.

188.17942

CAS

1133-72-8

Similarity

N/A

ID: 151123

(2R)-1,4-dioxaspiro[4.5]decane-2-carbaldehyde

$$$$ Data

M. F.

C9H14O3

Suppliers	Catalog Number
Sigma Aldrich	543039

Database	Data ID
PubChem	10855919

M. W.

170.20566

CAS

78008-36-3

Similarity

N/A

ID: 151124

cyclohex-2-en-1-ol

$$$$ Data

M. F.

C6H10O

Suppliers	Catalog Number
Sigma Aldrich	C102652 29254
A&J Pharmtech	AJA-O17212

Database	Data ID
PubChem	13198

M. W.

98.143

CAS

822-67-3

Similarity

N/A

ID: 151125

3-methoxybutan-1-ol

$$$$ Data

M. F.

C5H12O2

Suppliers	Catalog Number
Sigma Aldrich	M12207
Enamine	EN300-94645

Database	Data ID
PubChem	17291

M. W.

104.14758

CAS

2517-43-3

Similarity

N/A

ID: 151126

hexakis(bromomethyl)benzene

$$$$ Data

M. F.

C12H12Br6

Suppliers	Catalog Number
Sigma Aldrich	388459
Alfa Aesar	B22016

Database	Data ID
PubChem	76540

M. W.

635.64768

CAS

3095-73-6

Similarity

N/A

ID: 151127

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

$$$$ Data

M. F.

C15H21GaO6

Suppliers	Catalog Number
Sigma Aldrich	393541

Database	Data ID
PubChem	71311502

M. W.

367.04664

CAS

14405-43-7

Similarity

N/A

ID: 151128

1,4-dichloro-9,10-dihydroanthracene-9,10-dione

$$$$ Data

M. F.

C14H6Cl2O2

Suppliers	Catalog Number
Sigma Aldrich	402591

Database	Data ID
PubChem	4179424

M. W.

277.10224

CAS

602-25-5

Similarity

N/A

ID: 151129

1-chloro-4-propoxy-9H-thioxanthen-9-one

$$$$ Data

M. F.

C16H13ClO2S

Suppliers	Catalog Number
Sigma Aldrich	406309
Chemik	CHH21500

Database	Data ID
PubChem	5212856

M. W.

304.79122

CAS

142770-42-1

Similarity

N/A

ID: 151130

1-azatricyclo[7.3.1.0⁵,¹³]trideca-5,7,9(13)-tri...

$$$$ Data

M. F.

C12H16BrN

Suppliers	Catalog Number
Sigma Aldrich	407518

Database	Data ID
PubChem	12255670

M. W.

254.16614

CAS

83646-41-7

Similarity

N/A

ID: 151131

(2R)-heptan-2-ol

$$$$ Data

M. F.

C7H16O

Suppliers	Catalog Number
Sigma Aldrich	408697 07225

Database	Data ID
PubChem	6992611

M. W.

116.20134

CAS

6033-24-5

Similarity

N/A

ID: 151132

1-(ethenyloxy)-2-ethylhexane

$$$$ Data

M. F.

C10H20O

Suppliers	Catalog Number
Sigma Aldrich	409944

Database	Data ID
PubChem	61004

M. W.

156.2652

CAS

103-44-6

Similarity

N/A

ID: 151133

tert-butyl(2-methylbutan-2-yl)amine

$$$$ Data

M. F.

C9H21N

Suppliers	Catalog Number
Sigma Aldrich	418803

Database	Data ID
PubChem	16391

M. W.

143.26974

CAS

2085-66-7

Similarity

N/A

ID: 151134

1,4-di-tert-butyl (2R,3R)-2,3-dihydroxybutanedioate

$$$$ Data

M. F.

C12H22O6

Suppliers	Catalog Number
Sigma Aldrich	420026 95357 95359

Database	Data ID
PubChem	9943166

M. W.

262.29948

CAS

117384-45-9

Similarity

N/A

ID: 151135

bis[(1S)-1-phenylethyl]amine

$$$$ Data

M. F.

C16H19N

Suppliers	Catalog Number
Sigma Aldrich	433810
Alfa Aesar	H27106

Database	Data ID
PubChem	6994958

M. W.

225.32876

CAS

56210-72-1

Similarity

N/A

ID: 151136

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

$$$$ Data

M. F.

C25H28N2O6

Suppliers	Catalog Number
Sigma Aldrich	534404
Bide Pharmatech	BD42168
A&J Pharmtech	AJA-O17334

Database	Data ID
PubChem	2756134

M. W.

452.49962

CAS

174148-03-9

Similarity

N/A

ID: 151137

(2R)-1-(4-fluorophenoxy)propan-2-ol

$$$$ Data

M. F.

C9H11FO2

Suppliers	Catalog Number
Sigma Aldrich	537071

Database	Data ID
PubChem	16216995

M. W.

170.1808432

CAS

307532-03-2

Similarity

N/A

ID: 151138

bromo(nonyl)magnesium

$$$$ Data

M. F.

C9H19BrMg

Suppliers	Catalog Number
Sigma Aldrich	550663

Database	Data ID
PubChem	11042600

M. W.

231.45616

CAS

39691-62-8

Similarity

N/A

ID: 151139

trimethyl[2-(thiophen-2-yl)ethynyl]silane

$$$$ Data

M. F.

C9H12SSi

Suppliers	Catalog Number
Sigma Aldrich	552321

Database	Data ID
PubChem	596870

M. W.

180.34208

CAS

40231-03-6

Similarity

N/A

ID: 151140

(2R)-1-fluoro-4-methyl-1,1-diphenylpentan-2-amine

$$$$ Data

M. F.

C18H22FN

Suppliers	Catalog Number
Sigma Aldrich	554634

Database	Data ID
PubChem	16217138

M. W.

271.3723832

CAS

352535-74-1

Similarity

N/A

ID: 151141

6,7-dihydro-1H-purine-6-thione hydrate

$$$$ Data

M. F.

C5H6N4OS

Suppliers	Catalog Number
Sigma Aldrich	852678 63810
A&J Pharmtech	AJA-O33192

Database	Data ID
PubChem	2724350

M. W.

170.19234

CAS

6112-76-1

Similarity

N/A

ID: 151142

1-(2-nitroethenyl)-4-(trifluoromethyl)benzene

$$$$ Data

M. F.

C9H6F3NO2

Suppliers	Catalog Number
Sigma Aldrich	411159
Enamine	EN300-93535

Database	Data ID
PubChem	688232

M. W.

217.1446496

CAS

99696-01-2

Similarity

N/A

ID: 151143

(ethenyloxy)trimethylsilane

$$$$ Data

M. F.

C5H12OSi

Suppliers	Catalog Number
Sigma Aldrich	415014 89787

Database	Data ID
PubChem	80344

M. W.

116.23368

CAS

6213-94-1

Similarity

N/A

ID: 151144

6-methyl-4-oxo-4H-chromene-2-carboxylic acid

$$$$ Data

M. F.

C11H8O4

Suppliers	Catalog Number
Sigma Aldrich	417491
InterBioScreen	STOCK1N-15258

Database	Data ID
PubChem	688704

M. W.

204.17882

CAS

5006-44-0

Similarity

N/A

ID: 151145

3-methyl-1,2,3,4-tetrahydroquinazolin-2-one

$$$$ Data

M. F.

C9H10N2O

Suppliers	Catalog Number
Sigma Aldrich	418773

Database	Data ID
PubChem	3846558

M. W.

162.1885

CAS

24365-65-9

Similarity

N/A

ID: 151146

4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol

$$$$ Data

M. F.

C17H20O2

Suppliers	Catalog Number
Sigma Aldrich	B45712

Database	Data ID
PubChem	6620

M. W.

256.3395

CAS

79-97-0

Similarity

N/A

ID: 151147

1-chloro-2-ethoxyethane

$$$$ Data

M. F.

C4H9ClO

Suppliers	Catalog Number
Sigma Aldrich	C41207 23020
Alfa Aesar	B24308

Database	Data ID
PubChem	12341

M. W.

108.56666

CAS

628-34-2

Similarity

N/A

ID: 151148

ethyl 4-(butylamino)benzoate

$$$$ Data

M. F.

C13H19NO2

Suppliers	Catalog Number
Sigma Aldrich	439835
TRC	B690705

Database	Data ID
PubChem	66746

M. W.

221.29546

CAS

94-32-6

Similarity

N/A

ID: 151149

1,3,5-triethyl benzene-1,3,5-tricarboxylate

$$$$ Data

M. F.

C15H18O6

Suppliers	Catalog Number
Sigma Aldrich	444693

Database	Data ID
PubChem	226764

M. W.

294.29982

CAS

4105-92-4

Similarity

N/A

ID: 151150

iron(3+) ion tris(4-methylbenzene-1-sulfonate) hexahydrate

$$$$ Data

M. F.

C21H33FeO15S3

Suppliers	Catalog Number
Sigma Aldrich	462861

Database	Data ID
PubChem	53442765

M. W.

677.51772

CAS

312619-41-3

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