Chembase list of 866358 unique molecular structures

1,3,7-tris(²H₃)methyl-2,3,4,5,6,7-hexahydro-1H-purine-2,6-...

$$$$ Data

M. F.

C8H12N4O2

Suppliers	Catalog Number
Sigma Aldrich	725625

Database	Data ID
PubChem	45038534

M. W.

196.20648

CAS

Similarity

N/A

ID: 136502

trichloroethan(¹⁵N)amide

$$$$ Data

M. F.

C2H2Cl3NO

Suppliers	Catalog Number
Sigma Aldrich	729019

Database	Data ID
PubChem	71309866

M. W.

163.3957889

CAS

73006-90-3

Similarity

N/A

ID: 136503

(3-carboxy-2-hydroxypropyl)tris(²H₃)methylazanium chloride

$$$$ Data

M. F.

C7H16ClNO3

Suppliers	Catalog Number
Sigma Aldrich	729868
TRC	C184102

Database	Data ID
PubChem	45038579

M. W.

197.65984

CAS

1219386-75-0

Similarity

N/A

ID: 136504

1-chloro-3-fluoro(1,2,3,4,5,6-¹³C₆)benzene

$$$$ Data

M. F.

C6H4ClF

Suppliers	Catalog Number
Sigma Aldrich	730106

Database	Data ID
PubChem	71309867

M. W.

136.50329223

CAS

Similarity

N/A

ID: 136505

dibromo(chloro)(¹³C)methane

$$$$ Data

M. F.

CHBr2Cl

Suppliers	Catalog Number
Sigma Aldrich	735108
TRC	D425207

Database	Data ID
PubChem	11790460

M. W.

209.27229484

CAS

93951-99-6

Similarity

N/A

ID: 136506

1,4-dichloro(1,2,3,4,5,6-¹³C₆)benzene

$$$$ Data

M. F.

C6H4Cl2

Suppliers	Catalog Number
Sigma Aldrich	735515

Database	Data ID
PubChem	12221302

M. W.

152.95788903

CAS

Similarity

N/A

ID: 136507

2-[(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyl(4,4,6,...

$$$$ Data

M. F.

C26H43NO5

Suppliers	Catalog Number
Sigma Aldrich	739707

Database	Data ID
PubChem	71309868

M. W.

449.62332

CAS

Similarity

N/A

ID: 136508

2-oxo(1,2,3-¹³C₃)propanal

$$$$ Data

M. F.

C3H4O2

Suppliers	Catalog Number
Sigma Aldrich	739685

Database	Data ID
PubChem	71309869

M. W.

75.04062451

CAS

Similarity

N/A

ID: 136509

4-methyl-2-oxo(1-¹³C)pentanoic acid

$$$$ Data

M. F.

C6H10O3

Suppliers	Catalog Number
Sigma Aldrich	750832

Database	Data ID
PubChem	12623187

M. W.

131.13445484

CAS

Similarity

N/A

ID: 136510

2-fluoro(1,2,3,4,5,6-¹³C₆)phenol

$$$$ Data

M. F.

C6H5FO

Suppliers	Catalog Number
Sigma Aldrich	736163

Database	Data ID
PubChem	71309870

M. W.

118.05763223

CAS

Similarity

N/A

ID: 136511

(1,2,3,4,5,6-¹³C₆)benzene-1,2-dicarboxylic acid

$$$$ Data

M. F.

C8H6O4

Suppliers	Catalog Number
Sigma Aldrich	699721

Database	Data ID
PubChem	71309871

M. W.

172.08676903

CAS

Similarity

N/A

ID: 136512

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydr...

$$$$ Data

M. F.

C12H22O11

Suppliers	Catalog Number
Sigma Aldrich	700452

Database	Data ID
PubChem	71309872

M. W.

342.29648

CAS

Similarity

N/A

ID: 136513

2-tert-butyl-4-(²H₃)methoxyphenol; 3-tert-butyl-4-(^2<...

$$$$ Data

M. F.

C22H32O4

Suppliers	Catalog Number
Sigma Aldrich	696706

Database	Data ID
PubChem	71309873

M. W.

360.48708

CAS

Similarity

N/A

ID: 136514

(1-¹³C)benzamide

$$$$ Data

M. F.

C7H7NO

Suppliers	Catalog Number
Sigma Aldrich	694304

Database	Data ID
PubChem	71309875

M. W.

122.12923484

CAS

Similarity

N/A

ID: 136515

(1-¹³C)benzoyl chloride

$$$$ Data

M. F.

C7H5ClO

Suppliers	Catalog Number
Sigma Aldrich	694282

Database	Data ID
PubChem	71309876

M. W.

141.55965484

CAS

Similarity

N/A

ID: 136516

1-(²H₅)ethyl-2,5-dihydro-1H-pyrrole-2,5-dione

$$$$ Data

M. F.

C6H7NO2

Suppliers	Catalog Number
Sigma Aldrich	692905

Database	Data ID
PubChem	71309877

M. W.

125.12528

CAS

Similarity

N/A

ID: 136517

5-chloro(2,3,4-¹³C₃)quinolin-8-ol

$$$$ Data

M. F.

C9H6ClNO

Suppliers	Catalog Number
Sigma Aldrich	748919

Database	Data ID
PubChem	71309878

M. W.

182.58100451

CAS

Similarity

N/A

ID: 136518

(2-{[3-(hexadecanoyloxy)-2-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)tris(

$$$$ Data

M. F.

C42H84NO8P

Suppliers	Catalog Number
Sigma Aldrich	749176

Database	Data ID
PubChem	71309879

M. W.

762.092021

CAS

Similarity

N/A

ID: 136519

(2S)-2-amino-5-(carbamoylamino)(5-¹³C)pentanoic acid

$$$$ Data

M. F.

C6H13N3O3

Suppliers	Catalog Number
Sigma Aldrich	734187 748935

Database	Data ID
PubChem	71309881

M. W.

176.17837484

CAS

Similarity

N/A

ID: 136520

sodium (1,2,3,4-¹³C₄)octanoate

$$$$ Data

M. F.

C8H15NaO2

Suppliers	Catalog Number
Sigma Aldrich	723371

Database	Data ID
PubChem	71309882

M. W.

170.16388935

CAS

Similarity

N/A

ID: 136521

(3S,4R,5R)-2-[hydroxy(²H₂)methyl](²H₅

$$$$ Data

M. F.

C6H12O6

Suppliers	Catalog Number
Sigma Aldrich	729051

Database	Data ID
PubChem	71309883

M. W.

180.15588

CAS

Similarity

N/A

ID: 136522

heptan-2-yl 2-{[5-chloro(2,3,4-¹³C₃)quinolin-8-...

$$$$ Data

M. F.

C18H22ClNO3

Suppliers	Catalog Number
Sigma Aldrich	739413

Database	Data ID
PubChem	71309884

M. W.

340.78845419

CAS

Similarity

N/A

ID: 136523

2-{[5-chloro(2,3,4-¹³C₃)quinolin-8-yl]oxy}(1,2-...

$$$$ Data

M. F.

C11H8ClNO3

Suppliers	Catalog Number
Sigma Aldrich	738956

Database	Data ID
PubChem	71309885

M. W.

242.60239419

CAS

Similarity

N/A

ID: 136524

(¹⁵N₁)diazooxidane

$$$$ Data

M. F.

N2O

Suppliers	Catalog Number
Sigma Aldrich	739251

Database	Data ID
PubChem	71309886

M. W.

45.0062089

CAS

Similarity

N/A

ID: 136525

2-[(2-hydroxyethyl)(¹³C)methylamino]ethan-1-ol

$$$$ Data

M. F.

C5H13NO2

Suppliers	Catalog Number
Sigma Aldrich	732028

Database	Data ID
PubChem	71309887

M. W.

120.15487484

CAS

Similarity

N/A

ID: 136526

methyl (²H₃₃)heptadecanoate

$$$$ Data

M. F.

C18H36O2

Suppliers	Catalog Number
Sigma Aldrich	733148 00889

Database	Data ID
PubChem	71309888

M. W.

284.47724

CAS

1219804-81-5

Similarity

N/A

ID: 136527

1-bromo-4-fluoro(1,2,3,4,5,6-¹³C₆)benzene

$$$$ Data

M. F.

C6H4BrF

Suppliers	Catalog Number
Sigma Aldrich	729027

Database	Data ID
PubChem	71309889

M. W.

180.95429223

CAS

1313734-60-9

Similarity

N/A

ID: 136528

1-bromo-2,4-dinitro(²H₃)benzene

$$$$ Data

M. F.

C6H3BrN2O4

Suppliers	Catalog Number
Sigma Aldrich	729043

Database	Data ID
PubChem	71309890

M. W.

247.00302

CAS

1313734-81-4

Similarity

N/A

ID: 136529

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

$$$$ Data

M. F.

C4H8N2O3

Suppliers	Catalog Number
Sigma Aldrich	750824

Database	Data ID
PubChem	71309891

M. W.

133.11057484

CAS

Similarity

N/A

ID: 136530

(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}(5-¹³C)pen...

$$$$ Data

M. F.

C20H19NO6

Suppliers	Catalog Number
Sigma Aldrich	729701

Database	Data ID
PubChem	71309892

M. W.

370.36061484

CAS

Similarity

N/A

ID: 136531

(3R)-3-(butanoyloxy)-4-[(²H₃)methyldimethylazaniumyl]butan...

$$$$ Data

M. F.

C11H22ClNO4

Suppliers	Catalog Number
Sigma Aldrich	730890

Database	Data ID
PubChem	71309893

M. W.

267.74968

CAS

Similarity

N/A

ID: 136532

4-{4-[4-hydroxy(3,5-²H₂)phenyl](2,5-²H₂

$$$$ Data

M. F.

C18H18O2

Suppliers	Catalog Number
Sigma Aldrich	741752

Database	Data ID
PubChem	71309895

M. W.

266.33432

CAS

1313738-05-4

Similarity

N/A

ID: 136533

(5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2,5-dihydro(3-¹^3<...

$$$$ Data

M. F.

C6H8O6

Suppliers	Catalog Number
Sigma Aldrich	699004

Database	Data ID
PubChem	71309896

M. W.

177.11677484

CAS

Similarity

N/A

ID: 136534

2,6-diamino(1,2,3,4,5,6,7-¹³C₇)heptanedioic aci...

$$$$ Data

M. F.

C7H14N2O4

Suppliers	Catalog Number
Sigma Aldrich	699381

Database	Data ID
PubChem	71309897

M. W.

199.13246166

CAS

Similarity

N/A

ID: 136535

(1S,2S,5R,7R,10S,11S,14R,15S)-5,14-dihydroxy-14-[2-hydroxy(²H₂

$$$$ Data

M. F.

C21H32O5

Suppliers	Catalog Number
Sigma Aldrich	695971
TRC	T293378

Database	Data ID
PubChem	71309898

M. W.

364.47578

CAS

Similarity

N/A

ID: 136536

1,3-dibromo(1,2,3-¹³C₃)propan-2-one

$$$$ Data

M. F.

C3H4Br2O

Suppliers	Catalog Number
Sigma Aldrich	739243

Database	Data ID
PubChem	71309899

M. W.

218.84922451

CAS

1313734-85-8

Similarity

N/A

ID: 136537

sodium (¹⁵N,¹⁸O₂)nitrite

$$$$ Data

M. F.

NNaO2

Suppliers	Catalog Number
Sigma Aldrich	738832

Database	Data ID
PubChem	71309900

M. W.

73.9882009

CAS

Similarity

N/A

ID: 136538

2-[(4R)-4-[(1S,2S,5R,7R,9R,10R,11S,14S,15S)-5,9-dihydroxy-2,15-dimethyl(4,4,6,6-...

$$$$ Data

M. F.

C25H41NO6

Suppliers	Catalog Number
Sigma Aldrich	739715

Database	Data ID
PubChem	71309902

M. W.

451.59614

CAS

Similarity

N/A

ID: 136539

naphthalen-2-(¹⁵N)amine

$$$$ Data

M. F.

C10H9N

Suppliers	Catalog Number
Sigma Aldrich	697834

Database	Data ID
PubChem	12208545

M. W.

144.1785689

CAS

Similarity

N/A

ID: 136540

bromo(²H)

$$$$ Data

M. F.

BrH

Suppliers	Catalog Number
Sigma Aldrich	486515 176710 699039
Alfa Aesar	42408

Database	Data ID
PubChem	518779

M. W.

80.91194

CAS

13536-59-9

Similarity

N/A

ID: 136541

trimethylamine

$$$$ Data

M. F.

C3H9N

Suppliers	Catalog Number
Sigma Aldrich	699586 490946

Database	Data ID
PubChem	16213488

M. W.

60.1036689

CAS

25756-36-9

Similarity

N/A

ID: 136542

(5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2,5-dihydro(4-¹^3<...

$$$$ Data

M. F.

C6H8O6

Suppliers	Catalog Number
Sigma Aldrich	699012

Database	Data ID
PubChem	71309903

M. W.

177.11677484

CAS

Similarity

N/A

ID: 136543

2-[carboxy(²H₂)methoxy](²H₂)acetic a...

$$$$ Data

M. F.

C4H6O5

Suppliers	Catalog Number
Sigma Aldrich	698970

Database	Data ID
PubChem	57648941

M. W.

134.08744

CAS

Similarity

N/A

ID: 136544

dilithium(1+) ion (¹³C)carbonate

$$$$ Data

M. F.

CLi2O3

Suppliers	Catalog Number
Sigma Aldrich	749427

Database	Data ID
PubChem	71309904

M. W.

74.88355484

CAS

Similarity

N/A

ID: 136545

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

$$$$ Data

M. F.

C6H12O6

Suppliers	Catalog Number
Sigma Aldrich	749400

Database	Data ID
PubChem	71309905

M. W.

181.14853484

CAS

Similarity

N/A

ID: 136546

(²H₅)ethyl (²H₃)methyl carbonate

$$$$ Data

M. F.

C4H8O3

Suppliers	Catalog Number
Sigma Aldrich	736708

Database	Data ID
PubChem	71309906

M. W.

104.10452

CAS

1313734-97-2

Similarity

N/A

ID: 136547

(2S)-2-hydroxy(1,2,3,4-¹³C₄)butanedioic acid

$$$$ Data

M. F.

C4H6O5

Suppliers	Catalog Number
Sigma Aldrich	750484

Database	Data ID
PubChem	71309907

M. W.

138.05805935

CAS

Similarity

N/A

ID: 136548

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

$$$$ Data

M. F.

C6H12O6

Suppliers	Catalog Number
Sigma Aldrich	733733

Database	Data ID
PubChem	71309908

M. W.

181.14853484

CAS

Similarity

N/A

ID: 136549

3-[(²H₃)methylsulfanyl]propanal

$$$$ Data

M. F.

C4H8OS

Suppliers	Catalog Number
Sigma Aldrich	733717
TRC	M330772

Database	Data ID
PubChem	45039908

M. W.

104.17072

CAS

136430-27-8

Similarity

N/A

ID: 136550

4,5-bis[(²H₃)acetyloxy]-9,10-dioxo-9,10-dihydroanthracene-...

$$$$ Data

M. F.

C19H12O8

Suppliers	Catalog Number
Sigma Aldrich	734330

Database	Data ID
PubChem	71309909

M. W.

368.29378

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