Chembase list of 866358 unique molecular structures

ID: 141901

1-(2,5-dioxopyrrolidin-1-yl) 2-methyl benzene-1,2-dicarboxylate

$$$$ Data

M. F.

C13H11NO6

Suppliers	Catalog Number
Sigma Aldrich	633925

Database	Data ID
PubChem	10901878

M. W.

277.22954

CAS

438470-19-0

Similarity

N/A

ID: 141902

2-({4-[bis(2-hydroxyethyl)amino]phenyl}methylidene)propanedinitrile

$$$$ Data

M. F.

C14H15N3O2

Suppliers	Catalog Number
Sigma Aldrich	632279
Alfa Aesar	H51081

Database	Data ID
PubChem	12353769

M. W.

257.2878

CAS

63619-34-1

Similarity

N/A

ID: 141903

di-tert-butyl({2-[(di-tert-butylphosphanyl)methyl]phenyl}methyl)phosphane

$$$$ Data

M. F.

C24H44P2

Suppliers	Catalog Number
Sigma Aldrich	631922

Database	Data ID
PubChem	4683191

M. W.

394.553682

CAS

121954-50-5

Similarity

N/A

ID: 141904

$$$$ Data

M. F.

C5H13BN2

Suppliers	Catalog Number
Sigma Aldrich	526304

Database	Data ID
PubChem	18763944

M. W.

111.98112

CAS

Similarity

N/A

ID: 141905

(2S,3S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(¹³C...

$$$$ Data

M. F.

C21H23NO4

Suppliers	Catalog Number
Sigma Aldrich	597228

Database	Data ID
PubChem	16217507

M. W.

360.36095793

CAS

Similarity

N/A

ID: 141906

2-iodo-4-phenylphenol

$$$$ Data

M. F.

C12H9IO

Suppliers	Catalog Number
Sigma Aldrich	633496

Database	Data ID
PubChem	4106140

M. W.

296.10373

CAS

71031-48-6

Similarity

N/A

ID: 141907

quinolin-6-yl trifluoromethanesulfonate

$$$$ Data

M. F.

C10H6F3NO3S

Suppliers	Catalog Number
Sigma Aldrich	633445

Database	Data ID
PubChem	15290358

M. W.

277.2197496

CAS

173089-80-0

Similarity

N/A

ID: 141908

1,2-diethoxy-4-methylbenzene

$$$$ Data

M. F.

C11H16O2

Suppliers	Catalog Number
Sigma Aldrich	633593

Database	Data ID
PubChem	75788

M. W.

180.24354

CAS

2612-56-8

Similarity

N/A

ID: 141909

2,2,6,6-tetrakis(hydroxymethyl)cyclohexan-1-ol

$$$$ Data

M. F.

C10H20O5

Suppliers	Catalog Number
Sigma Aldrich	632082

Database	Data ID
PubChem	79442

M. W.

220.2628

CAS

5416-55-7

Similarity

N/A

ID: 141910

2-(4-cyanophenyl)acetic acid

$$$$ Data More

M. F.

C9H7NO2

Suppliers	Catalog Number
Sigma Aldrich	633453
Alfa Aesar	H26062
Enamine	EN300-62024

Database	Data ID
PubChem	79587

M. W.

161.15738

CAS

5462-71-5

Similarity

N/A

ID: 141911

3-formyl-4-hydroxybenzoic acid

$$$$ Data

M. F.

C8H6O4

Suppliers	Catalog Number
Sigma Aldrich	633488

Database	Data ID
PubChem	271761

M. W.

166.13084

CAS

584-87-2

Similarity

N/A

ID: 141912

λ²-cobalt(2+) ion dialumanoylolate

$$$$ Data

M. F.

Al2CoH2O4

Suppliers	Catalog Number
Sigma Aldrich	633631
Alfa Aesar	17686

Database	Data ID
PubChem	12888320

M. W.

178.909756

CAS

1333-88-6

Similarity

N/A

ID: 141913

1-[(4-bromophenyl)sulfanyl]ethan-1-one

$$$$ Data

M. F.

C8H7BrOS

Suppliers	Catalog Number
Sigma Aldrich	634654

Database	Data ID
PubChem	34163

M. W.

231.10958

CAS

28122-76-1

Similarity

N/A

ID: 141914

1,4-dicyclohexyl-2,5-diiodobenzene

$$$$ Data

M. F.

C18H24I2

Suppliers	Catalog Number
Sigma Aldrich	636789

Database	Data ID
PubChem	16217728

M. W.

494.1921

CAS

236407-24-2

Similarity

N/A

ID: 141915

1,4-bis(2-ethylhexyl)-2,5-diiodobenzene

$$$$ Data

M. F.

C22H36I2

Suppliers	Catalog Number
Sigma Aldrich	636711

Database	Data ID
PubChem	16217725

M. W.

554.33018

CAS

225512-46-9

Similarity

N/A

ID: 141916

N-(3-acetyl-4-hydroxyphenyl)butanamide

$$$$ Data More

M. F.

C12H15NO3

Suppliers	Catalog Number
Sigma Aldrich	636878
Alfa Aesar	A18672
TRC	A178975

Database	Data ID
PubChem	736331

M. W.

221.2524

CAS

40188-45-2

Similarity

N/A

ID: 141917

1,4-bis(3,7-dimethyloctyl)benzene

$$$$ Data

M. F.

C26H46

Suppliers	Catalog Number
Sigma Aldrich	636770

Database	Data ID
PubChem	16217727

M. W.

358.64344

CAS

211809-80-2

Similarity

N/A

ID: 141918

2,6-dichloroquinoxaline

$$$$ Data

M. F.

C8H4Cl2N2

Suppliers	Catalog Number
Sigma Aldrich	636894

Database	Data ID
PubChem	87748

M. W.

199.03676

CAS

18671-97-1

Similarity

N/A

ID: 141919

2-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}ethan-1-ol

$$$$ Data

M. F.

C9H17NO3

Suppliers	Catalog Number
Sigma Aldrich	655775

Database	Data ID
PubChem	16217968

M. W.

187.23618

CAS

37443-73-5

Similarity

N/A

ID: 141920

tris[4-(tridecafluorohexyl)phenyl]phosphane

$$$$ Data

M. F.

C36H12F39P

Suppliers	Catalog Number
Sigma Aldrich	12118

Database	Data ID
PubChem	11967679

M. W.

1216.3919658

CAS

193197-68-1

Similarity

N/A

ID: 141921

tert-butyl N-(pyridin-3-ylmethyl)carbamate

$$$$ Data

M. F.

C11H16N2O2

Suppliers	Catalog Number
Sigma Aldrich	634441
Alfa Aesar	H58183

Database	Data ID
PubChem	13948280

M. W.

208.25694

CAS

102297-41-6

Similarity

N/A

ID: 141922

3-[heptakis(2-methylpropyl)pentacyclo[9.5.1.1³,⁹.1⁵

$$$$ Data

M. F.

C31H70O13Si8

Suppliers	Catalog Number
Sigma Aldrich	637920

Database	Data ID
PubChem	71310705

M. W.

875.5637

CAS

Similarity

N/A

ID: 141923

1,3-diethynylbenzene

$$$$ Data

M. F.

C10H6

Suppliers	Catalog Number
Sigma Aldrich	632104

Database	Data ID
PubChem	123130

M. W.

126.15464

CAS

1785-61-1

Similarity

N/A

ID: 141924

4-[bis(2-hydroxyethyl)amino]benzaldehyde

$$$$ Data

M. F.

C11H15NO3

Suppliers	Catalog Number
Sigma Aldrich	632198
Bide Pharmatech	BD13354
A&J Pharmtech	AJA-O33625

Database	Data ID
PubChem	12824965

M. W.

209.2417

CAS

27913-86-6

Similarity

N/A

ID: 141925

(2R,3R,4R,5S)-6-(ethylamino)hexane-1,2,3,4,5-pentol

$$$$ Data

M. F.

C8H19NO5

Suppliers	Catalog Number
Sigma Aldrich	90928 03029
Bide Pharmatech	BD18297
A&J Pharmtech	AJA-O5824

Database	Data ID
PubChem	84266

M. W.

209.24016

CAS

14216-22-9

Similarity

N/A

ID: 141926

dipotassium methanedisulfonate

$$$$ Data

M. F.

CH2K2O6S2

Suppliers	Catalog Number
Sigma Aldrich	94589

Database	Data ID
PubChem	6096967

M. W.

252.34958

CAS

6291-65-2

Similarity

N/A

ID: 141927

4-[(tert-butyldimethylsilyl)oxy]phenol

$$$$ Data

M. F.

C12H20O2Si

Suppliers	Catalog Number
Sigma Aldrich	637181

Database	Data ID
PubChem	597388

M. W.

224.3715

CAS

108534-47-0

Similarity

N/A

ID: 141928

[(2R,3S,4R,5R)-3,4,6-tris(acetyloxy)-5-(4,5,6,7-tetrachloro-1,3-dioxo-2,3-dihydr...

$$$$ Data

M. F.

C22H19Cl4NO11

Suppliers	Catalog Number
Sigma Aldrich	513814

Database	Data ID
PubChem	11006612

M. W.

615.19836

CAS

174356-26-4

Similarity

N/A

ID: 141929

$$$$

M. F.

C10H15NO4Ru

Suppliers	Catalog Number
Sigma Aldrich	511587

Database

Data ID

M. W.

314.3004

CAS

Similarity

N/A

ID: 141930

(2S,3S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-methylpentanoic acid

$$$$ Data

M. F.

C21H23NO4

Suppliers	Catalog Number
Sigma Aldrich	578622

Database	Data ID
PubChem	71310706

M. W.

354.4050289

CAS

Similarity

N/A

ID: 141931

2,5-bis(hydroxymethyl)-1,4-dioxane-2,5-diol

$$$$ Data

M. F.

C6H12O6

Suppliers	Catalog Number
Sigma Aldrich	W403326 D107204 37420 (more...)
Alfa Aesar	A14189

Database	Data ID
PubChem	4180364

M. W.

180.15588

CAS

26776-70-5

Similarity

N/A

ID: 141932

(2E)-oct-2-en-1-ol

$$$$ Data

M. F.

C8H16O

Suppliers	Catalog Number
Sigma Aldrich	547115 W388718
Alfa Aesar	A15960

Database	Data ID
PubChem	5318599

M. W.

128.21204

CAS

18409-17-1

Similarity

N/A

ID: 141933

2-(8-{[bis(dimethylamino)methylidene]amino}naphthalen-1-yl)-1,1,3,3-tetramethylg...

$$$$ Data

M. F.

C20H30N6

Suppliers	Catalog Number
Sigma Aldrich	41541

Database	Data ID
PubChem	11164082

M. W.

354.4924

CAS

442873-72-5

Similarity

N/A

ID: 141934

3-fluoro-N-methylaniline

$$$$ Data More

M. F.

C7H8FN

Suppliers	Catalog Number
Sigma Aldrich	630969
Alfa Aesar	B22565
Enamine	EN300-59275

Database	Data ID
PubChem	2759011

M. W.

125.1435232

CAS

1978-37-6

Similarity

N/A

ID: 141935

tert-butyl N-[(1S)-1-cyclohexyl-2-hydroxyethyl]carbamate

$$$$ Data

M. F.

C13H25NO3

Suppliers	Catalog Number
Sigma Aldrich	637548
Alfa Aesar	H27732

Database	Data ID
PubChem	16217740

M. W.

243.3425

CAS

107202-39-1

Similarity

N/A

ID: 141936

9-ethynylphenanthrene

$$$$ Data

M. F.

C16H10

Suppliers	Catalog Number
Sigma Aldrich	521167

Database	Data ID
PubChem	182098

M. W.

202.2506

CAS

32870-98-7

Similarity

N/A

ID: 141937

3-fluoro-4-phenylbenzaldehyde

$$$$ Data

M. F.

C13H9FO

Suppliers	Catalog Number
Sigma Aldrich	548057

Database	Data ID
PubChem	2759083

M. W.

200.2083632

CAS

57592-43-5

Similarity

N/A

ID: 141938

1-ethynyl-4-methoxy-2-methylbenzene

$$$$ Data

M. F.

C10H10O

Suppliers	Catalog Number
Sigma Aldrich	521191

Database	Data ID
PubChem	16213796

M. W.

146.1858

CAS

74331-69-4

Similarity

N/A

ID: 141939

7-hydroxy-4-methyl-2,3-dihydro-1H-inden-1-one

$$$$ Data

M. F.

C10H10O2

Suppliers	Catalog Number
Sigma Aldrich	635006

Database	Data ID
PubChem	12436244

M. W.

162.1852

CAS

67901-82-0

Similarity

N/A

ID: 141940

1-(bromomethyl)-4-(methylsulfanyl)benzene

$$$$ Data

M. F.

C8H9BrS

Suppliers	Catalog Number
Sigma Aldrich	634816

Database	Data ID
PubChem	11367930

M. W.

217.12606

CAS

38185-19-2

Similarity

N/A

ID: 141941

diethyl (cyclopropylmethyl)phosphonate

$$$$ Data

M. F.

C8H17O3P

Suppliers	Catalog Number
Sigma Aldrich	635820

Database	Data ID
PubChem	16217709

M. W.

192.192541

CAS

863975-37-5

Similarity

N/A

ID: 141942

dioxozirconium

$$$$ Data

M. F.

O2Zr

Suppliers	Catalog Number
Sigma Aldrich	230693 643025 643122 (more...)

Database	Data ID
PubChem	62395

M. W.

123.2228

CAS

1314-23-4

Similarity

N/A

ID: 141943

hexakis(oxo[(oxoferrio)oxy]iron); oxostrontium

$$$$ Data

M. F.

Fe12O19Sr

Suppliers	Catalog Number
Sigma Aldrich	633836 480371

Database	Data ID
PubChem	16213227

M. W.

1061.7486

CAS

12023-91-5

Similarity

N/A

ID: 141944

2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-methylbenzene-1-sulfonate

$$$$ Data

M. F.

C14H22O6S

Suppliers	Catalog Number
Sigma Aldrich	644285

Database	Data ID
PubChem	9948898

M. W.

318.38588

CAS

518012-62-9

Similarity

N/A

ID: 141945

tert-butyl N-[(1R)-1-cyclohexyl-2-hydroxyethyl]carbamate

$$$$ Data

M. F.

C13H25NO3

Suppliers	Catalog Number
Sigma Aldrich	637556
Alfa Aesar	H27415

Database	Data ID
PubChem	12194289

M. W.

243.3425

CAS

188348-00-7

Similarity

N/A

ID: 141946

2H,3H,4H,7H-[1,4]dioxepino[2,3-c]pyrrole-6,8-dicarboxylic acid hydrate

$$$$ Data

M. F.

C9H11NO7

Suppliers	Catalog Number
Sigma Aldrich	637432

Database	Data ID
PubChem	16217736

M. W.

245.18614

CAS

871126-42-0

Similarity

N/A

ID: 141947

6,8-diethyl 2H,3H,4H,7H-[1,4]dioxepino[2,3-c]pyrrole-6,8-dicarboxylate

$$$$ Data

M. F.

C13H17NO6

Suppliers	Catalog Number
Sigma Aldrich	637424

Database	Data ID
PubChem	16217735

M. W.

283.27718

CAS

870704-20-4

Similarity

N/A

ID: 141948

holmium(3+) ion phosphate

$$$$ Data

M. F.

HoO4P

Suppliers	Catalog Number
Sigma Aldrich	641677
Alfa Aesar	41994

Database	Data ID
PubChem	16217787

M. W.

259.901681

CAS

14298-39-6

Similarity

N/A

ID: 141949

(2-ethynylphenyl)methanol

$$$$ Data

M. F.

C9H8O

Suppliers	Catalog Number
Sigma Aldrich	520039

Database	Data ID
PubChem	11007947

M. W.

132.15922

CAS

10602-08-1

Similarity

N/A

ID: 141950

3-hydrazinylpropanenitrile

$$$$ Data

M. F.

C3H7N3

Suppliers	Catalog Number
Sigma Aldrich	636193
Alfa Aesar	B25227
Enamine	EN300-22299

Database	Data ID
PubChem	136177

M. W.

85.10778

CAS

353-07-1

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