Chembase list of 866358 unique molecular structures

5-tert-butylbenzene-1,3-dicarboxylic acid

$$$$ Data

M. F.

C12H14O4

Suppliers	Catalog Number
Sigma Aldrich	362514
Enamine	EN300-21142

Database	Data ID
PubChem	75379

M. W.

222.23716

CAS

2359-09-3

Similarity

N/A

ID: 144852

2,2,7,7-tetramethylocta-3,5-diyne

$$$$ Data

M. F.

C12H18

Suppliers	Catalog Number
Sigma Aldrich	363669

Database	Data ID
PubChem	138671

M. W.

162.27132

CAS

6130-98-9

Similarity

N/A

ID: 144853

(2S)-1,1-diphenylpropane-1,2-diol

$$$$ Data

M. F.

C15H16O2

Suppliers	Catalog Number
Sigma Aldrich	364908 43185

Database	Data ID
PubChem	736300

M. W.

228.28634

CAS

46755-94-6

Similarity

N/A

ID: 144854

ethyltriphenylphosphanium iodide

$$$$ Data

M. F.

C20H20IP

Suppliers	Catalog Number
Sigma Aldrich	389471 46095
Alfa Aesar	A17533
TRC	E931955

Database	Data ID
PubChem	78474

M. W.

418.251031

CAS

4736-60-1

Similarity

N/A

ID: 144855

1-(2,4-dimethylfuran-3-yl)ethan-1-one

$$$$ Data

M. F.

C8H10O2

Suppliers	Catalog Number
Sigma Aldrich	390798

Database	Data ID
PubChem	579676

M. W.

138.1638

CAS

32933-07-6

Similarity

N/A

ID: 144856

1H-imidazole-4-carbodithioic acid

$$$$ Data

M. F.

C4H4N2S2

Suppliers	Catalog Number
Sigma Aldrich	392146

Database	Data ID
PubChem	3020150

M. W.

144.21796

CAS

84824-76-0

Similarity

N/A

ID: 144857

hexane-1,6-diamine dihydrochloride

$$$$ Data

M. F.

C6H18Cl2N2

Suppliers	Catalog Number
Sigma Aldrich	247731

Database	Data ID
PubChem	2786615

M. W.

189.12652

CAS

6055-52-3

Similarity

N/A

ID: 144858

bis(tetrabutylazanium); bis(tetrachlororheniumuide)

$$$$ Data

M. F.

C32H72Cl8N2Re2

Suppliers	Catalog Number
Sigma Aldrich	250201

Database	Data ID
PubChem	16211696

M. W.

1140.96548

CAS

14023-10-0

Similarity

N/A

ID: 144859

(1s,4r)-4-pentylcyclohexane-1-carboxylic acid

$$$$ Data

M. F.

C12H22O2

Suppliers	Catalog Number
Sigma Aldrich	261602
Alfa Aesar	B21716
Bide Pharmatech	BD14286

Database	Data ID
PubChem	98882

M. W.

198.30188

CAS

38289-29-1

Similarity

N/A

ID: 144860

1-(ethynesulfonyl)-4-methylbenzene

$$$$ Data

M. F.

C9H8O2S

Suppliers	Catalog Number
Sigma Aldrich	419869 02464

Database	Data ID
PubChem	4463273

M. W.

180.22362

CAS

13894-21-8

Similarity

N/A

ID: 144861

ethyl 2-(2,5-dimethoxyphenyl)acetate

$$$$ Data

M. F.

C12H16O4

Suppliers	Catalog Number
Sigma Aldrich	422142

Database	Data ID
PubChem	5055243

M. W.

224.25304

CAS

66469-86-1

Similarity

N/A

ID: 144862

ethyl (2S)-2-[(tert-butyldimethylsilyl)oxy]propanoate

$$$$ Data

M. F.

C11H24O3Si

Suppliers	Catalog Number
Sigma Aldrich	424951

Database	Data ID
PubChem	10966394

M. W.

232.39196

CAS

106513-42-2

Similarity

N/A

ID: 144863

1,4,9,12-tetraoxadispiro[4.2.4⁸.2⁵]tetradecane

$$$$ Data

M. F.

C10H16O4

Suppliers	Catalog Number
Sigma Aldrich	298743
Alfa Aesar	B20784

Database	Data ID
PubChem	135986

M. W.

200.23164

CAS

183-97-1

Similarity

N/A

ID: 144864

4-methylpent-3-en-1-ol

$$$$ Data

M. F.

C6H12O

Suppliers	Catalog Number
Sigma Aldrich	311200

Database	Data ID
PubChem	136582

M. W.

100.15888

CAS

763-89-3

Similarity

N/A

ID: 144865

oxo[(oxothulio)oxy]thulium

$$$$ Data

M. F.

O3Tm2

Suppliers	Catalog Number
Sigma Aldrich	T9125 204676 289167 (more...)
Alfa Aesar	11199 36279 11198 (more...)

Database	Data ID
PubChem	4560139

M. W.

385.86662

CAS

12036-44-1

Similarity

N/A

ID: 144866

calcium palladium(2+) ion dicarbonate

$$$$ Data

M. F.

C2CaO6Pd

Suppliers	Catalog Number
Sigma Aldrich	214353 205737 76030 (more...)

Database	Data ID
PubChem	17803853

M. W.

266.5158

CAS

Similarity

N/A

ID: 144867

(2E,6Z)-nona-2,6-dien-1-ol

$$$$ Data

M. F.

C9H16O

Suppliers	Catalog Number
Sigma Aldrich	W278009

Database	Data ID
PubChem	5362833

M. W.

140.22274

CAS

28069-72-9

Similarity

N/A

ID: 144868

1-(3,5-dimethylpyrazin-2-yl)ethan-1-one

$$$$ Data

M. F.

C8H10N2O

Suppliers	Catalog Number
Sigma Aldrich	W332704
Bide Pharmatech	BD10637

Database	Data ID
PubChem	104721

M. W.

150.1778

CAS

54300-08-2

Similarity

N/A

ID: 144869

butane-2,3-dithiol

$$$$ Data

M. F.

C4H10S2

Suppliers	Catalog Number
Sigma Aldrich	264695 W347701

Database	Data ID
PubChem	548353

M. W.

122.2522

CAS

4532-64-3

Similarity

N/A

ID: 144870

2-ethyl-4-hydroxy-5-methyl-2,3-dihydrofuran-3-one

$$$$ Data

M. F.

C7H10O3

Suppliers	Catalog Number
Sigma Aldrich	W362301

Database	Data ID
PubChem	33931

M. W.

142.1525

CAS

27538-09-6

Similarity

N/A

ID: 144871

2-(propan-2-yldisulfanyl)propane

$$$$ Data

M. F.

C6H14S2

Suppliers	Catalog Number
Sigma Aldrich	W382701 I22005

Database	Data ID
PubChem	77932

M. W.

150.30536

CAS

4253-89-8

Similarity

N/A

ID: 144872

2,4,5-trifluorophenol

$$$$ Data

M. F.

C6H3F3O

Suppliers	Catalog Number
Sigma Aldrich	345792
Alfa Aesar	B20395
Chemik	CHB83168

Database	Data ID
PubChem	123153

M. W.

148.0826296

CAS

2268-16-8

Similarity

N/A

ID: 144873

(3S,4S,5R)-oxane-2,3,4,5-tetrol

$$$$ Data

M. F.

C5H10O5

Suppliers	Catalog Number
Sigma Aldrich	220477 63010
Alfa Aesar	A17007

Database	Data ID
PubChem	439240

M. W.

150.1299

CAS

1114-34-7

Similarity

N/A

ID: 144874

(3-amino-2,2-dimethylpropyl)dimethylamine

$$$$ Data

M. F.

C7H18N2

Suppliers	Catalog Number
Sigma Aldrich	227412

Database	Data ID
PubChem	104477

M. W.

130.23122

CAS

53369-71-4

Similarity

N/A

ID: 144875

1,2,4-trimethyl benzene-1,2,4-tricarboxylate

$$$$ Data

M. F.

C12H12O6

Suppliers	Catalog Number
Sigma Aldrich	235318

Database	Data ID
PubChem	17159

M. W.

252.22008

CAS

2459-10-1

Similarity

N/A

ID: 144876

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

$$$$ Data

M. F.

C4H8Br2O2

Suppliers	Catalog Number
Sigma Aldrich	237574

Database	Data ID
PubChem	98502

M. W.

247.91312

CAS

14396-65-7

Similarity

N/A

ID: 144877

$$$$ Data

M. F.

C23H44NO4

Suppliers	Catalog Number
Sigma Aldrich	253618

Database	Data ID
PubChem	170076

M. W.

398.59976

CAS

38568-24-0

Similarity

N/A

ID: 144878

calcium hydrate bis(naphthalen-2-yl hydrogen phosphate)

$$$$ Data

M. F.

C20H18CaO9P2

Suppliers	Catalog Number
Sigma Aldrich	261629

Database	Data ID
PubChem	71311130

M. W.

504.377042

CAS

305808-24-6

Similarity

N/A

ID: 144879

5-ethyl-1,2,3,4-tetramethylcyclopenta-1,3-diene

$$$$ Data

M. F.

C11H18

Suppliers	Catalog Number
Sigma Aldrich	263931

Database	Data ID
PubChem	585272

M. W.

150.26062

CAS

57693-77-3

Similarity

N/A

ID: 144880

1,1-dimethoxy-2-(methylsulfanyl)ethane

$$$$ Data

M. F.

C5H12O2S

Suppliers	Catalog Number
Sigma Aldrich	269700
Alfa Aesar	B22667

Database	Data ID
PubChem	638113

M. W.

136.21258

CAS

40015-15-4

Similarity

N/A

ID: 144881

methyl (2R)-2-chloropropanoate

$$$$ Data

M. F.

C4H7ClO2

Suppliers	Catalog Number
Sigma Aldrich	277754 26220

Database	Data ID
PubChem	149593

M. W.

122.55018

CAS

77287-29-7

Similarity

N/A

ID: 144882

3-methoxythietane

$$$$ Data

M. F.

C4H8OS

Suppliers	Catalog Number
Sigma Aldrich	283703

Database	Data ID
PubChem	643510

M. W.

104.17072

CAS

117471-38-2

Similarity

N/A

ID: 144883

4,6,6-trimethyl-3,6-dihydro-2H-pyran-2-one

$$$$ Data

M. F.

C8H12O2

Suppliers	Catalog Number
Sigma Aldrich	288330

Database	Data ID
PubChem	281858

M. W.

140.17968

CAS

22954-83-2

Similarity

N/A

ID: 144884

(1R,2R)-1,2-dimethylcyclohexane

$$$$ Data

M. F.

C8H16

Suppliers	Catalog Number
Sigma Aldrich	290645 39960

Database	Data ID
PubChem	23313

M. W.

112.21264

CAS

6876-23-9

Similarity

N/A

ID: 144885

[(2S)-1-benzylpyrrolidin-2-yl]methanol

$$$$ Data

M. F.

C12H17NO

Suppliers	Catalog Number
Sigma Aldrich	302112 13839
A&J Pharmtech	AJA-O4421

Database	Data ID
PubChem	719760

M. W.

191.26948

CAS

53912-80-4

Similarity

N/A

ID: 144886

lithium(1+) ion tris[(3-ethylpentan-3-yl)oxy]alumanuide

$$$$ Data

M. F.

C21H45AlLiO3

Suppliers	Catalog Number
Sigma Aldrich	305502

Database	Data ID
PubChem	16689417

M. W.

379.502738

CAS

79172-99-9

Similarity

N/A

ID: 144887

(²H₇)propan-2-(²H)ol

$$$$ Data

M. F.

C3H8O

Suppliers	Catalog Number
Sigma Aldrich	175897
Alfa Aesar	42314

Database	Data ID
PubChem	2723972

M. W.

60.09502

CAS

22739-76-0

Similarity

N/A

ID: 144888

3-propyl-2-[3-(3-propyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)prop-1-en-1-yl]-1...

$$$$ Data

M. F.

C23H25IN2S2

Suppliers	Catalog Number
Sigma Aldrich	318434

Database	Data ID
PubChem	16212850

M. W.

520.49247

CAS

53336-12-2

Similarity

N/A

ID: 144889

tetrachloropyridine-4-thiol

$$$$ Data

M. F.

C5HCl4NS

Suppliers	Catalog Number
Sigma Aldrich	324159

Database	Data ID
PubChem	3034212

M. W.

248.94514

CAS

10351-06-1

Similarity

N/A

ID: 144890

chlororhenium; pentakis(methanidylidyneoxidanium)

$$$$ Data

M. F.

C5ClO5Re

Suppliers	Catalog Number
Sigma Aldrich	327611

Database	Data ID
PubChem	6096982

M. W.

361.7105

CAS

14099-01-5

Similarity

N/A

ID: 144891

(5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-one

$$$$ Data

M. F.

C5H6O3

Suppliers	Catalog Number
Sigma Aldrich	346861 55675
Alfa Aesar	L11919

Database	Data ID
PubChem	10176122

M. W.

114.09934

CAS

78508-96-0

Similarity

N/A

ID: 144892

2-methoxy-6-methylaniline

$$$$ Data

M. F.

C8H11NO

Suppliers	Catalog Number
Sigma Aldrich	360090
Chemik	CHB79018
A&J Pharmtech	AJA-O11817

Database	Data ID
PubChem	459249

M. W.

137.17904

CAS

50868-73-0

Similarity

N/A

ID: 144893

4-(2-carboxyethyl)-4-nitroheptanedioic acid

$$$$ Data

M. F.

C10H15NO8

Suppliers	Catalog Number
Sigma Aldrich	361232

Database	Data ID
PubChem	2801600

M. W.

277.228

CAS

59085-15-3

Similarity

N/A

ID: 144894

(2R)-1-(benzyloxy)-3-[(4-methylbenzenesulfonyl)oxy]propan-2-ol

$$$$ Data

M. F.

C17H20O5S

Suppliers	Catalog Number
Sigma Aldrich	364886 13748

Database	Data ID
PubChem	13644871

M. W.

336.4027

CAS

23214-66-6

Similarity

N/A

ID: 144895

(²H₅)benzoyl chloride

$$$$ Data

M. F.

C7H5ClO

Suppliers	Catalog Number
Sigma Aldrich	366048

Database	Data ID
PubChem	2724855

M. W.

140.567

CAS

43019-90-5

Similarity

N/A

ID: 144896

4-(4-methylphenyl)but-3-en-2-one

$$$$ Data

M. F.

C11H12O

Suppliers	Catalog Number
Sigma Aldrich	137243

Database	Data ID
PubChem	5463195

M. W.

160.21238

CAS

3160-38-1

Similarity

N/A

ID: 144897

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-1,2,3,4-tetr...

$$$$ Data

M. F.

C9H11IN2O6

Suppliers	Catalog Number
Sigma Aldrich	852597 58150
Bide Pharmatech	BD6781

Database	Data ID
PubChem	1268108

M. W.

370.09791

CAS

1024-99-3

Similarity

N/A

ID: 144898

(1R,2R)-2-amino-1-(4-nitrophenyl)propane-1,3-diol

$$$$ Data

M. F.

C9H12N2O4

Suppliers	Catalog Number
Sigma Aldrich	A70704
Bide Pharmatech	BD6908
A&J Pharmtech	AJA-O9310

Database	Data ID
PubChem	69745

M. W.

212.20258

CAS

716-61-0

Similarity

N/A

ID: 144899

3-(ethylamino)-4-methylphenol

$$$$ Data

M. F.

C9H13NO

Suppliers	Catalog Number
Sigma Aldrich	275239
Alfa Aesar	L12768
A&J Pharmtech	AJA-O7217

Database	Data ID
PubChem	8428

M. W.

151.20562

CAS

120-37-6

Similarity

N/A

ID: 144900

dipotassium pentachlororutheniumdiuide hydrate

$$$$ Data

M. F.

Cl5H2K2ORu

Suppliers	Catalog Number
Sigma Aldrich	283738
Alfa Aesar	41716 12173

Database	Data ID
PubChem	16211344

M. W.

374.54688

CAS

14404-33-2

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