Chembase list of 866358 unique molecular structures

$$$$ Data

M. F.

C6H15N

Suppliers	Catalog Number
Sigma Aldrich	491217

Database	Data ID
PubChem	12594147

M. W.

102.1834089

CAS

287476-14-6

Similarity

N/A

ID: 138952

2-amino-3-(4-hydroxyphenyl)propanoic acid

$$$$ Data

M. F.

C9H11NO3

Suppliers	Catalog Number
Sigma Aldrich	492329

Database	Data ID
PubChem	12209703

M. W.

182.1819489

CAS

35693-13-1

Similarity

N/A

ID: 138953

disilver(1+) ion dioxotungstenbis(olate)

$$$$ Data

M. F.

Ag2O4W

Suppliers	Catalog Number
Sigma Aldrich	361372 587362
Alfa Aesar	39661

Database	Data ID
PubChem	22045798

M. W.

463.574

CAS

13465-93-5

Similarity

N/A

ID: 138954

[(2R,3S,6S)-3-(acetyloxy)-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate

$$$$ Data

M. F.

C12H18O6

Suppliers	Catalog Number
Sigma Aldrich	367273 03400

Database	Data ID
PubChem	11821262

M. W.

258.26772

CAS

3323-72-6

Similarity

N/A

ID: 138955

4-(1,2-dihydroacenaphthylen-5-yl)-4-oxobutanoic acid

$$$$ Data

M. F.

C16H14O3

Suppliers	Catalog Number
Sigma Aldrich	390887

Database	Data ID
PubChem	263056

M. W.

254.28056

CAS

16294-60-3

Similarity

N/A

ID: 138956

4-[(3R,5S,7s)-adamantan-1-yl]phenol

$$$$ Data

M. F.

C16H20O

Suppliers	Catalog Number
Sigma Aldrich	393479

Database	Data ID
PubChem	269933

M. W.

228.3294

CAS

29799-07-3

Similarity

N/A

ID: 138957

1-phenyltetradecan-1-one

$$$$ Data

M. F.

C20H32O

Suppliers	Catalog Number
Sigma Aldrich	319783 298611

Database	Data ID
PubChem	78248

M. W.

288.46748

CAS

4497-05-6

Similarity

N/A

ID: 138958

2-(4-methylcyclohex-3-en-1-yl)propan-1-ol

$$$$ Data

M. F.

C10H18O

Suppliers	Catalog Number
Sigma Aldrich	183741

Database	Data ID
PubChem	86753

M. W.

154.24932

CAS

18479-68-0

Similarity

N/A

ID: 138959

1-(2,4,6-trimethylbenzenesulfonyl)-1H-1,2,4-triazole

$$$$ Data

M. F.

C11H13N3O2S

Suppliers	Catalog Number
Sigma Aldrich	226386 63938
Alfa Aesar	H54624
Bide Pharmatech	BD59224

Database	Data ID
PubChem	521491

M. W.

251.30482

CAS

54230-59-0

Similarity

N/A

ID: 138960

7-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

$$$$ Data More

M. F.

C6H6N4O2

Suppliers	Catalog Number
Sigma Aldrich	360252 69723
Alfa Aesar	H29190
TRC	M338580

Database	Data ID
PubChem	68374

M. W.

166.13744

CAS

552-62-5

Similarity

N/A

ID: 138961

methyl 4-(acetyloxy)benzoate

$$$$ Data

M. F.

C10H10O4

Suppliers	Catalog Number
Sigma Aldrich	363790

Database	Data ID
PubChem	578495

M. W.

194.184

CAS

24262-66-6

Similarity

N/A

ID: 138962

potassium (2R,3R,4R,5S)-5-carboxy-2,3,4,5-tetrahydroxypentanoate

$$$$ Data

M. F.

C6H9KO8

Suppliers	Catalog Number
Sigma Aldrich	S4140 222925

Database	Data ID
PubChem	23702147

M. W.

248.22916

CAS

576-42-1

Similarity

N/A

ID: 138963

ethyl 1,3-dithiane-2-carboxylate

$$$$ Data

M. F.

C7H12O2S2

Suppliers	Catalog Number
Sigma Aldrich	235415 43749
Alfa Aesar	L00663

Database	Data ID
PubChem	88552

M. W.

192.29898

CAS

20462-00-4

Similarity

N/A

ID: 138964

3-benzenecarboximidoyl-4-hydroxy-1-methyl-6-phenyl-1,2-dihydropyridin-2-one

$$$$ Data

M. F.

C19H16N2O2

Suppliers	Catalog Number
Sigma Aldrich	250333

Database	Data ID
PubChem	5345097

M. W.

304.34254

CAS

60986-58-5

Similarity

N/A

ID: 138965

iodo(methyl)magnesium

$$$$ Data

M. F.

CH3IMg

Suppliers	Catalog Number
Sigma Aldrich	257109 254363

Database	Data ID
PubChem	101907

M. W.

166.24399

CAS

917-64-6

Similarity

N/A

ID: 138966

4-(aminomethyl)-N-hexadecylaniline

$$$$ Data

M. F.

C23H42N2

Suppliers	Catalog Number
Sigma Aldrich	389668

Database	Data ID
PubChem	4122428

M. W.

346.59298

CAS

84670-96-2

Similarity

N/A

ID: 138967

tripotassium hexanitrorhodiumtriuide

$$$$ Data

M. F.

K3N6O12Rh

Suppliers	Catalog Number
Sigma Aldrich	398519
Alfa Aesar	40410

Database	Data ID
PubChem	23434447

M. W.

496.2334

CAS

17712-66-2

Similarity

N/A

ID: 138968

benzyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-iodopropanoate

$$$$ Data

M. F.

C15H20INO4

Suppliers	Catalog Number
Sigma Aldrich	406260 15122

Database	Data ID
PubChem	13661681

M. W.

405.22807

CAS

125942-79-2

Similarity

N/A

ID: 138969

(1-aminoethyl)phosphonic acid

$$$$ Data

M. F.

C2H8NO3P

Suppliers	Catalog Number
Sigma Aldrich	268666

Database	Data ID
PubChem	97709

M. W.

125.063581

CAS

6323-97-3

Similarity

N/A

ID: 138970

$$$$ Data

M. F.

Suppliers	Catalog Number
Sigma Aldrich	295396 00473

Database	Data ID
PubChem	783

M. W.

CAS

1333-74-0

Similarity

N/A

ID: 138971

1,6-bis[(2-sulfanylacetyl)oxy]hexan-2-yl 2-sulfanylacetate

$$$$ Data

M. F.

C12H20O6S3

Suppliers	Catalog Number
Sigma Aldrich	250368

Database	Data ID
PubChem	89215

M. W.

356.4786

CAS

19759-80-9

Similarity

N/A

ID: 138972

2-[(3,5-dinitrophenyl)formamido]-2-phenylacetic acid

$$$$ Data

M. F.

C15H11N3O7

Suppliers	Catalog Number
Sigma Aldrich	251461

Database	Data ID
PubChem	607127

M. W.

345.26374

CAS

74958-71-7

Similarity

N/A

ID: 138973

5-(2-aminobutyl)-2-methylphenol hydrochloride

$$$$ Data

M. F.

C11H18ClNO

Suppliers	Catalog Number
Sigma Aldrich	155802

Database	Data ID
PubChem	2723919

M. W.

215.71972

CAS

29440-91-3

Similarity

N/A

ID: 138974

1-(2-methylcyclopent-1-en-1-yl)ethan-1-one

$$$$ Data

M. F.

C8H12O

Suppliers	Catalog Number
Sigma Aldrich	282685

Database	Data ID
PubChem	137847

M. W.

124.18028

CAS

3168-90-9

Similarity

N/A

ID: 138975

(2,3-dimethylbutan-2-yl)dimethylsilyl trifluoromethanesulfonate

$$$$ Data

M. F.

C9H19F3O3SSi

Suppliers	Catalog Number
Sigma Aldrich	303321 91747

Database	Data ID
PubChem	4080852

M. W.

292.3910696

CAS

103588-79-0

Similarity

N/A

ID: 138976

N-fluoro-N,4-dimethylbenzene-1-sulfonamide

$$$$ Data

M. F.

C8H10FNO2S

Suppliers	Catalog Number
Sigma Aldrich	334839

Database	Data ID
PubChem	145158

M. W.

203.2339032

CAS

88303-12-2

Similarity

N/A

ID: 138977

2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-yl acetate

$$$$ Data

M. F.

C12H18O2

Suppliers	Catalog Number
Sigma Aldrich	196053 W225002

Database	Data ID
PubChem	7335

M. W.

194.27012

CAS

97-42-7

Similarity

N/A

ID: 138978

tetraethylphosphanium iodide

$$$$ Data

M. F.

C8H20IP

Suppliers	Catalog Number
Sigma Aldrich	325406

Database	Data ID
PubChem	199508

M. W.

274.122631

CAS

4317-06-0

Similarity

N/A

ID: 138979

4-amino-5-hydroxynaphthalene-1-sulfonic acid

$$$$ Data

M. F.

C10H9NO4S

Suppliers	Catalog Number
Sigma Aldrich	216860

Database	Data ID
PubChem	6752

M. W.

239.24776

CAS

83-64-7

Similarity

N/A

ID: 138980

(isocyanomethyl)benzene

$$$$ Data

M. F.

C8H7N

Suppliers	Catalog Number
Sigma Aldrich	133299
TRC	B279995

Database	Data ID
PubChem	82558

M. W.

117.14788

CAS

10340-91-7

Similarity

N/A

ID: 138981

3-[ethyl({4-[2-(4-nitrophenyl)diazen-1-yl]phenyl})amino]propanenitrile

$$$$ Data

M. F.

C17H17N5O2

Suppliers	Catalog Number
Sigma Aldrich	215732 364819

Database	Data ID
PubChem	92278

M. W.

323.34918

CAS

31482-56-1

Similarity

N/A

ID: 138982

5,7-dimethyldeca-3,5,9-trien-2-one

$$$$ Data

M. F.

C12H18O

Suppliers	Catalog Number
Sigma Aldrich	238775

Database	Data ID
PubChem	6364610

M. W.

178.27072

CAS

111317-19-2

Similarity

N/A

ID: 138983

methanamine hydrochloride

$$$$ Data

M. F.

CH6ClN

Suppliers	Catalog Number
Sigma Aldrich	M0505 241016 65600
Alfa Aesar	A12291

Database	Data ID
PubChem	6364545

M. W.

67.51804

CAS

593-51-1

Similarity

N/A

ID: 138984

1-[(3,4-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol hydrobro...

$$$$ Data

M. F.

C16H18BrNO4

Suppliers	Catalog Number
Sigma Aldrich	242152
Enamine	EN300-27660

Database	Data ID
PubChem	2724278

M. W.

368.22242

CAS

16659-88-4

Similarity

N/A

ID: 138985

(1,1,1-trichloro-2-methylpropan-2-yl)phosphonoyl dichloride

$$$$ Data

M. F.

C4H6Cl5OP

Suppliers	Catalog Number
Sigma Aldrich	258229

Database	Data ID
PubChem	71310199

M. W.

278.328601

CAS

39177-74-7

Similarity

N/A

ID: 138986

N,N,N-trimethylanilinium methyl sulfate

$$$$ Data

M. F.

C10H17NO4S

Suppliers	Catalog Number
Sigma Aldrich	259438
Alfa Aesar	A19424

Database	Data ID
PubChem	5284510

M. W.

247.31128

CAS

28001-58-3

Similarity

N/A

ID: 138987

(morpholin-4-yl)(4-nitrophenoxy)phosphinoyl chloride

$$$$ Data

M. F.

C10H12ClN2O5P

Suppliers	Catalog Number
Sigma Aldrich	242136

Database	Data ID
PubChem	71310200

M. W.

306.639441

CAS

79838-05-4

Similarity

N/A

ID: 138988

2-[(2-formylphenoxycobaltio)oxy]benzaldehyde dihydrate

$$$$ Data

M. F.

C14H14CoO6

Suppliers	Catalog Number
Sigma Aldrich	268631

Database	Data ID
PubChem	71310201

M. W.

337.19056

CAS

207124-67-2

Similarity

N/A

ID: 138989

1,2,4,5-tetraphenylpentane-1,5-dione

$$$$ Data

M. F.

C29H24O2

Suppliers	Catalog Number
Sigma Aldrich	275328

Database	Data ID
PubChem	337945

M. W.

404.49966

CAS

41848-69-5

Similarity

N/A

ID: 138990

3-nitro-9H-fluoren-9-one

$$$$ Data

M. F.

C13H7NO3

Suppliers	Catalog Number
Sigma Aldrich	N17203
TRC	N495890

Database	Data ID
PubChem	39141

M. W.

225.19958

CAS

42135-22-8

Similarity

N/A

ID: 138991

chloro(phenyl)mercury

$$$$ Data

M. F.

C6H5ClHg

Suppliers	Catalog Number
Sigma Aldrich	P27135 79132 45619 (more...)

Database	Data ID
PubChem	7511

M. W.

313.1469

CAS

100-56-1

Similarity

N/A

ID: 138992

2-methylpropyl 2-methylbut-2-enoate

$$$$ Data

M. F.

C9H16O2

Suppliers	Catalog Number
Sigma Aldrich	W500704 W218006

Database	Data ID
PubChem	5367806

M. W.

156.22214

CAS

7779-81-9

Similarity

N/A

ID: 138993

2-amino-4-(methylsulfanyl)(1-¹³C)butanoic acid

$$$$ Data

M. F.

C5H11NO2S

Suppliers	Catalog Number
Sigma Aldrich	489069

Database	Data ID
PubChem	16213430

M. W.

150.20399484

CAS

68799-90-6

Similarity

N/A

ID: 138994

(2R)-2-amino-4-methylpentanoic acid

$$$$ Data

M. F.

C6H13NO2

Suppliers	Catalog Number
Sigma Aldrich	492388

Database	Data ID
PubChem	10419224

M. W.

132.1663289

CAS

287484-39-3

Similarity

N/A

ID: 138995

1-bromo(²H₃)ethene

$$$$ Data

M. F.

C2H3Br

Suppliers	Catalog Number
Sigma Aldrich	493503

Database	Data ID
PubChem	16213622

M. W.

106.94922

CAS

4666-78-8

Similarity

N/A

ID: 138996

bis(2,2-diethoxyethyl)(methyl)amine

$$$$ Data

M. F.

C13H29NO4

Suppliers	Catalog Number
Sigma Aldrich	115827

Database	Data ID
PubChem	81381

M. W.

263.37366

CAS

6948-86-3

Similarity

N/A

ID: 138997

[bis(cyclohexyloxy)methyl]dimethylamine

$$$$ Data

M. F.

C15H29NO2

Suppliers	Catalog Number
Sigma Aldrich	142786

Database	Data ID
PubChem	74838

M. W.

255.39626

CAS

2016-05-9

Similarity

N/A

ID: 138998

(dibutoxymethyl)dimethylamine

$$$$ Data

M. F.

C11H25NO2

Suppliers	Catalog Number
Sigma Aldrich	178543 40262

Database	Data ID
PubChem	87683

M. W.

203.3217

CAS

18503-90-7

Similarity

N/A

ID: 138999

$$$$ Data

M. F.

C14H14N

Suppliers	Catalog Number
Sigma Aldrich	538310

Database	Data ID
PubChem	7656

M. W.

196.26766

CAS

Similarity

N/A

ID: 139000

4-amino-5-chloro-2-methoxy-N-(3-methoxypiperidin-4-yl)benzamide

$$$$ Data

M. F.

C14H20ClN3O3

Suppliers	Catalog Number
Sigma Aldrich	552380

Database	Data ID
PubChem	3019427

M. W.

313.7799

CAS

84946-16-7

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