Chembase list of 866358 unique molecular structures

$$$$ Data

M. F.

C7H12O

Suppliers	Catalog Number
Sigma Aldrich	364479 W336501

Database	Data ID
PubChem	228604

M. W.

112.16958

CAS

3240-09-3

Similarity

N/A

ID: 135652

1,1-dimethoxyoctane

$$$$ Data

M. F.

C10H22O2

Suppliers	Catalog Number
Sigma Aldrich	W279801 547204
Bide Pharmatech	BD145322

Database	Data ID
PubChem	61431

M. W.

174.28048

CAS

10022-28-3

Similarity

N/A

ID: 135653

2-(¹³C,²H₃)methylpyrrolidine-2-carbo...

$$$$ Data

M. F.

C6H11NO2

Suppliers	Catalog Number
Sigma Aldrich	682152

Database	Data ID
PubChem	71309354

M. W.

130.14969484

CAS

1173023-47-6

Similarity

N/A

ID: 135654

1,4-dibromo(1,2,3,4,5,6-¹³C₆)benzene

$$$$ Data

M. F.

C6H4Br2

Suppliers	Catalog Number
Sigma Aldrich	682276

Database	Data ID
PubChem	71309355

M. W.

241.85988903

CAS

201595-52-0

Similarity

N/A

ID: 135655

3-amino(1,2-¹³C₂)propanoic acid

$$$$ Data

M. F.

C3H7NO2

Suppliers	Catalog Number
Sigma Aldrich	665568

Database	Data ID
PubChem	71309356

M. W.

92.07189857

CAS

Similarity

N/A

ID: 135656

3-amino(3-¹³C)propanoic acid

$$$$ Data

M. F.

C3H7NO2

Suppliers	Catalog Number
Sigma Aldrich	665541

Database	Data ID
PubChem	71309357

M. W.

91.07924374

CAS

Similarity

N/A

ID: 135657

(²H₉)butan-2-ol

$$$$ Data

M. F.

C4H10O

Suppliers	Catalog Number
Sigma Aldrich	680435

Database	Data ID
PubChem	71309358

M. W.

74.1216

CAS

1202864-22-9

Similarity

N/A

ID: 135658

2-(methylsulfanyl)pyrazine

$$$$ Data

M. F.

C5H6N2S

Suppliers	Catalog Number
Sigma Aldrich	W323101
Alfa Aesar	B25279

Database	Data ID
PubChem	519907

M. W.

126.17954

CAS

21948-70-9

Similarity

N/A

ID: 135659

tetrafluoroboranuide; triauriooxidanium; tris(triphenylphosphane)

$$$$ Data

M. F.

C54H45Au3BF4OP3

Suppliers	Catalog Number
Sigma Aldrich	665142

Database	Data ID
PubChem	11115936

M. W.

1480.5600458

CAS

53317-87-6

Similarity

N/A

ID: 135660

14,16,22,24-tetra-tert-butyl-18,20-dioxa-3,10-diaza-19-aluminatetracyclo[19.4.0....

$$$$ Data

M. F.

C48H63AlCoN2O8

Suppliers	Catalog Number
Sigma Aldrich	674699

Database	Data ID
PubChem	16688603

M. W.

881.937158

CAS

Similarity

N/A

ID: 135661

(1S,4S,8S)-5-benzyl-8-methoxy-1,8-dimethyl-2-(2-methylpropyl)bicyclo[2.2.2]octa-...

$$$$ Data

M. F.

C22H30O

Suppliers	Catalog Number
Sigma Aldrich	672254 709492

Database	Data ID
PubChem	12173574

M. W.

310.473

CAS

862499-50-1

Similarity

N/A

ID: 135662

dimethyl[(1R)-1-phenylethyl]amine

$$$$ Data

M. F.

C10H15N

Suppliers	Catalog Number
Sigma Aldrich	242071 W424801

Database	Data ID
PubChem	103034

M. W.

149.2328

CAS

19342-01-9

Similarity

N/A

ID: 135663

bis(²H₃)methyl carbonate

$$$$ Data

M. F.

C3H6O3

Suppliers	Catalog Number
Sigma Aldrich	697451

Database	Data ID
PubChem	51341918

M. W.

90.07794

CAS

108481-44-3

Similarity

N/A

ID: 135664

(1-{2-[bis(4-methylphenyl)phosphanyl]naphthalen-1-yl}naphthalen-2-yl)bis(4-methy...

$$$$ Data

M. F.

C48H40P2

Suppliers	Catalog Number
Sigma Aldrich	668982 693049 668966 (more...)
Alfa Aesar	H27585 42119 42120

Database	Data ID
PubChem	4189906

M. W.

678.778722

CAS

100165-88-6

Similarity

N/A

ID: 135665

2-hydroxyethyl (1-¹³C)prop-2-enoate

$$$$ Data

M. F.

C5H8O3

Suppliers	Catalog Number
Sigma Aldrich	676071

Database	Data ID
PubChem	71309359

M. W.

117.10787484

CAS

1216933-17-3

Similarity

N/A

ID: 135666

(¹³C)methan(¹⁵N₂)imidamid...

$$$$ Data

M. F.

C3H8N2O2

Suppliers	Catalog Number
Sigma Aldrich	676152

Database	Data ID
PubChem	71309360

M. W.

107.08729263

CAS

1215774-22-3

Similarity

N/A

ID: 135667

(2S)-2-amino-3-{[(2S)-2-amino-2-carboxy(-¹³C)ethyl]disulfa...

$$$$ Data

M. F.

C6H12N2O4S2

Suppliers	Catalog Number
Sigma Aldrich	676136

Database	Data ID
PubChem	71309362

M. W.

242.28578968

CAS

136743-62-9

Similarity

N/A

ID: 135668

(2S)-2-amino-3-sulfanyl(1-¹³C)propanoic acid

$$$$ Data

M. F.

C3H7NO2S

Suppliers	Catalog Number
Sigma Aldrich	676128

Database	Data ID
PubChem	71309363

M. W.

122.15083484

CAS

224054-24-4

Similarity

N/A

ID: 135669

sodium (2S)-2-hydroxy(3-¹³C)propanoate

$$$$ Data

M. F.

C3H5NaO3

Suppliers	Catalog Number
Sigma Aldrich	677140 676144

Database	Data ID
PubChem	71309364

M. W.

113.05242484

CAS

Similarity

N/A

ID: 135670

1-{2-hydroxy-7,7-dimethylbicyclo[2.2.1]heptan-1-yl}-N-[(1S,2S)-2-({2-hydroxy-7,7...

$$$$ Data

M. F.

C26H46N2O6S2

Suppliers	Catalog Number
Sigma Aldrich	673382

Database	Data ID
PubChem	16218264

M. W.

546.78324

CAS

Similarity

N/A

ID: 135671

1,3-bis[2,6-bis(propan-2-yl)phenyl]-2,3-dihydro-1H-imidazole; 3-chloropyridine; ...

$$$$ Data

M. F.

C32H42Cl3Cu2I2N3Pd

Suppliers	Catalog Number
Sigma Aldrich	677256

Database	Data ID
PubChem	71309366

M. W.

1062.37592

CAS

Similarity

N/A

ID: 135672

(4-methoxyphenyl)methyl formate

$$$$ Data

M. F.

C9H10O3

Suppliers	Catalog Number
Sigma Aldrich	W210102 W210104

Database	Data ID
PubChem	61054

M. W.

166.1739

CAS

122-91-8

Similarity

N/A

ID: 135673

(¹³C₂)oxalic dichloride

$$$$ Data

M. F.

C2Cl2O2

Suppliers	Catalog Number
Sigma Aldrich	665428

Database	Data ID
PubChem	12998418

M. W.

128.91150968

CAS

92314-65-3

Similarity

N/A

ID: 135674

3-(pentafluoro-λ⁶-sulfanyl)prop-2-en-1-ol

$$$$ Data

M. F.

C3H5F5OS

Suppliers	Catalog Number
Sigma Aldrich	697648

Database	Data ID
PubChem	57552768

M. W.

184.128216

CAS

155990-90-2

Similarity

N/A

ID: 135675

(3R,4S,5R)-(2,3,4,5,6-¹³C₅)oxane-2,3,4,5-tetrol

$$$$ Data

M. F.

C5H10O5

Suppliers	Catalog Number
Sigma Aldrich	666378

Database	Data ID
PubChem	71309367

M. W.

155.09317419

CAS

Similarity

N/A

ID: 135676

pentyllithium

$$$$ Data

M. F.

C5H11Li

Suppliers	Catalog Number
Sigma Aldrich	703494

Database	Data ID
PubChem	10197615

M. W.

78.08184

CAS

3525-31-3

Similarity

N/A

ID: 135677

2-[2-hydroxy(²H₄)ethoxy](²H₄)ethan-1...

$$$$ Data

M. F.

C4H10O3

Suppliers	Catalog Number
Sigma Aldrich	699578

Database	Data ID
PubChem	71309368

M. W.

106.1204

CAS

102867-56-1

Similarity

N/A

ID: 135678

tert-butyldimethyl[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]silane

$$$$ Data

M. F.

C16H29BO2SSi

Suppliers	Catalog Number
Sigma Aldrich	696269

Database	Data ID
PubChem	46739073

M. W.

324.36176

CAS

Similarity

N/A

ID: 135679

1-(4-methylbenzenesulfonyl)-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole

$$$$ Data

M. F.

C17H22BNO4S

Suppliers	Catalog Number
Sigma Aldrich	699756

Database	Data ID
PubChem	46739740

M. W.

347.23688

CAS

1218790-43-2

Similarity

N/A

ID: 135680

2-(benzoyloxy)propyl benzoate

$$$$ Data

M. F.

C17H16O4

Suppliers	Catalog Number
Sigma Aldrich	369403 W341901

Database	Data ID
PubChem	517637

M. W.

284.30654

CAS

19224-26-1

Similarity

N/A

ID: 135681

4-ethenyl-1,2-dimethoxybenzene

$$$$ Data

M. F.

C10H12O2

Suppliers	Catalog Number
Sigma Aldrich	154466 W313801

Database	Data ID
PubChem	61400

M. W.

164.20108

CAS

6380-23-0

Similarity

N/A

ID: 135682

1,3-bis(propan-2-yl)-4,5-dihydro-1H-imidazol-3-ium; tetrafluoroboranuide

$$$$ Data

M. F.

C9H19BF4N2

Suppliers	Catalog Number
Sigma Aldrich	660000

Database	Data ID
PubChem	499183

M. W.

242.0651728

CAS

137581-18-1

Similarity

N/A

ID: 135683

sodium 3-(¹³C)methyl-2-oxobutanoate

$$$$ Data

M. F.

C5H7NaO3

Suppliers	Catalog Number
Sigma Aldrich	691887 594903

Database	Data ID
PubChem	71309369

M. W.

139.08970484

CAS

1202865-40-4

Similarity

N/A

ID: 135684

sodium 3-hydroxy(1-¹³C)butanoate

$$$$ Data

M. F.

C4H7NaO3

Suppliers	Catalog Number
Sigma Aldrich	696323

Database	Data ID
PubChem	71309371

M. W.

127.07900484

CAS

Similarity

N/A

ID: 135685

1,4-bis(¹³C)methyl(1,2,3,4,5,6-¹³C

$$$$ Data

M. F.

C8H10

Suppliers	Catalog Number
Sigma Aldrich	696153

Database	Data ID
PubChem	71309373

M. W.

114.1062387

CAS

439669-00-8

Similarity

N/A

ID: 135686

(1R,4S)-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane

$$$$ Data

M. F.

C10H16

Suppliers	Catalog Number
Sigma Aldrich	C301 456055 W222909 (more...)

Database	Data ID
PubChem	92221

M. W.

136.23404

CAS

5794-03-6

Similarity

N/A

ID: 135687

trichloro(ethyl)silane

$$$$ Data

M. F.

C2H5Cl3Si

Suppliers	Catalog Number
Sigma Aldrich	679216 440280 04970

Database	Data ID
PubChem	8260

M. W.

163.5056

CAS

115-21-9

Similarity

N/A

ID: 135688

bis(¹⁸O)arsoroso(¹⁸O)oxidane

$$$$ Data

M. F.

As2H2O3

Suppliers	Catalog Number
Sigma Aldrich	678104

Database	Data ID
PubChem	71309374

M. W.

205.856563

CAS

1257737-04-4

Similarity

N/A

ID: 135689

4-bromo(1,2,3,4,5,6-¹³C₆)aniline

$$$$ Data

M. F.

C6H6BrN

Suppliers	Catalog Number
Sigma Aldrich	678279

Database	Data ID
PubChem	71309375

M. W.

177.97846903

CAS

1173018-70-6

Similarity

N/A

ID: 135690

2-chloro(1,2,3,4,5,6-¹³C₆)benzoic acid

$$$$ Data

M. F.

C7H5ClO2

Suppliers	Catalog Number
Sigma Aldrich	678287

Database	Data ID
PubChem	12210336

M. W.

162.52232903

CAS

125970-63-0

Similarity

N/A

ID: 135691

4-methoxy(1,2,3,4,5,6-¹³C₆)benzoic acid

$$$$ Data

M. F.

C8H8O3

Suppliers	Catalog Number
Sigma Aldrich	678295

Database	Data ID
PubChem	71309376

M. W.

158.10324903

CAS

1173022-97-3

Similarity

N/A

ID: 135692

(16-¹³C)hexadecanoic acid

$$$$ Data

M. F.

C16H32O2

Suppliers	Catalog Number
Sigma Aldrich	605646 678309

Database	Data ID
PubChem	12358538

M. W.

257.41673484

CAS

1217003-57-0

Similarity

N/A

ID: 135693

methyl 2-[3-oxo-2-(pent-2-en-1-yl)cyclopentyl](²H₂)acetate

$$$$ Data

M. F.

C13H20O3

Suppliers	Catalog Number
Sigma Aldrich	678406

Database	Data ID
PubChem	71309377

M. W.

224.2961

CAS

1173097-50-1

Similarity

N/A

ID: 135694

14,16,22,24-tetra-tert-butyl-18,20-dioxa-3,10-diaza-19-chromatetracyclo[19.4.0.0...

$$$$ Data

M. F.

C44H54CoCrN2O7

Suppliers	Catalog Number
Sigma Aldrich	674680

Database	Data ID
PubChem	71309378

M. W.

833.83806

CAS

Similarity

N/A

ID: 135695

(2-aminoethyl)di-tert-butyl)phosphane

$$$$ Data

M. F.

C10H24NP

Suppliers	Catalog Number
Sigma Aldrich	697419
Alfa Aesar	H60355

Database	Data ID
PubChem	57553001

M. W.

189.278021

CAS

1053658-84-6

Similarity

N/A

ID: 135696

(2-aminoethyl)bis(propan-2-yl)phosphane

$$$$ Data

M. F.

C8H20NP

Suppliers	Catalog Number
Sigma Aldrich	697427

Database	Data ID
PubChem	57552996

M. W.

161.224861

CAS

1053657-14-9

Similarity

N/A

ID: 135697

(3R,4R)-1-benzyl-3,4-bis(diphenylphosphanyl)pyrrolidine

$$$$ Data

M. F.

C35H33NP2

Suppliers	Catalog Number
Sigma Aldrich	672653 779237

Database	Data ID
PubChem	10985824

M. W.

529.590742

CAS

99135-95-2

Similarity

N/A

ID: 135698

λ¹-rhodium(1+) ion 1-benzyl-3,4-bis[(2R,5R)-2,5-dimethylphospholan-1...

$$$$ Data

M. F.

C31H43BF4NO2P2Rh

Suppliers	Catalog Number
Sigma Aldrich	669709

Database	Data ID
PubChem	71309379

M. W.

713.3362548

CAS

1111760-66-7

Similarity

N/A

ID: 135699

1,4-diethyl (1,4-¹³C₂)but-2-enedioate

$$$$ Data

M. F.

C8H12O4

Suppliers	Catalog Number
Sigma Aldrich	656941

Database	Data ID
PubChem	71309381

M. W.

174.16378968

CAS

1173097-75-0

Similarity

N/A

ID: 135700

(2S)-2-amino(1-¹³C)hexanedioic acid

$$$$ Data

M. F.

C6H11NO4

Suppliers	Catalog Number
Sigma Aldrich	656976

Database	Data ID
PubChem	71309382

M. W.

162.14849484

CAS

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