Chembase list of 866358 unique molecular structures

$$$$ Data

M. F.

C6H13NO4S

Suppliers	Catalog Number
Sigma Aldrich	687022

Database	Data ID
PubChem	71309383

M. W.

195.23672

CAS

Similarity

N/A

ID: 135702

2-(4-{2-[(²H)sulfo](²H₄)ethyl}(²H

$$$$ Data

M. F.

C8H18N2O6S2

Suppliers	Catalog Number
Sigma Aldrich	696633

Database	Data ID
PubChem	71309384

M. W.

302.36832

CAS

Similarity

N/A

ID: 135703

7-(4-{2-[4-({3,5-bis[(6-sulfanylhexyl)oxy]phenyl}methoxy)phenyl]propan-2-yl}phen...

$$$$ Data

M. F.

C41H60N2O5S2

Suppliers	Catalog Number
Sigma Aldrich	674370

Database	Data ID
PubChem	16218282

M. W.

725.0555

CAS

Similarity

N/A

ID: 135704

(²H₄)pyridin-2-(²H₂)amine

$$$$ Data

M. F.

C5H6N2

Suppliers	Catalog Number
Sigma Aldrich	688541

Database	Data ID
PubChem	59868644

M. W.

94.11454

CAS

Similarity

N/A

ID: 135705

λ²-iron(2+) ion bis(3-{12,14-dioxa-13-phosphapentacyclo[13.8.0.0

$$$$ Data

M. F.

C50H72FeO4P2

Suppliers	Catalog Number
Sigma Aldrich	682950 682942

Database	Data ID
PubChem	71309385

M. W.

854.896802

CAS

217175-10-5

Similarity

N/A

ID: 135706

amino 2,4,6-trimethylbenzene-1-sulfonate

$$$$ Data

M. F.

C9H13NO3S

Suppliers	Catalog Number
Sigma Aldrich	671010
A&J Pharmtech	AJA-O24243

Database	Data ID
PubChem	11830845

M. W.

215.26942

CAS

36016-40-7

Similarity

N/A

ID: 135707

trisodium 5-[bis(2,4-dimethyl-5-sulfonatophenyl)phosphanyl]-2,4-dimethylbenzene-...

$$$$ Data

M. F.

C24H24Na3O9PS3

Suppliers	Catalog Number
Sigma Aldrich	667382

Database	Data ID
PubChem	11239198

M. W.

652.580031

CAS

443150-11-6

Similarity

N/A

ID: 135708

ethyl 3-oxo(1,2-¹³C₂)butanoate

$$$$ Data

M. F.

C6H10O3

Suppliers	Catalog Number
Sigma Aldrich	682403

Database	Data ID
PubChem	71309387

M. W.

132.12710968

CAS

Similarity

N/A

ID: 135709

(1,2-¹³C₂)ethan-1-ol

$$$$ Data

M. F.

C2H6O

Suppliers	Catalog Number
Sigma Aldrich	682586 427039

Database	Data ID
PubChem	12201694

M. W.

48.05374968

CAS

1202865-38-0

Similarity

N/A

ID: 135710

N-chloro-4-methyl-N-potassiobenzene-1-sulfonamide

$$$$ Data

M. F.

C7H7ClKNO2S

Suppliers	Catalog Number
Sigma Aldrich	689564

Database	Data ID
PubChem	14687981

M. W.

243.75228

CAS

125069-32-1

Similarity

N/A

ID: 135711

ethyl 2-oxo(3-¹³C)propanoate

$$$$ Data

M. F.

C5H8O3

Suppliers	Catalog Number
Sigma Aldrich	676594

Database	Data ID
PubChem	71309388

M. W.

117.10787484

CAS

158612-88-5

Similarity

N/A

ID: 135712

bis(dicyclohexyl({2-[2,4,6-tris(propan-2-yl)phenyl]phenyl})phosphane) (acetyloxy...

$$$$ Data

M. F.

C70H104O4P2Pd

Suppliers	Catalog Number
Sigma Aldrich	694061

Database	Data ID
PubChem	71309389

M. W.

1177.939882

CAS

Similarity

N/A

ID: 135713

2-oxo(2-¹³C)propanoic acid

$$$$ Data

M. F.

C3H4O3

Suppliers	Catalog Number
Sigma Aldrich	692670

Database	Data ID
PubChem	9833928

M. W.

89.05471484

CAS

70155-58-7

Similarity

N/A

ID: 135714

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

$$$$ Data

M. F.

C25H39BF4NO2P2Rh

Suppliers	Catalog Number
Sigma Aldrich	669598

Database	Data ID
PubChem	71309390

M. W.

637.2402948

CAS

821793-41-3

Similarity

N/A

ID: 135715

3,4-diethoxycyclobutane-1,2-dione

$$$$ Data

M. F.

C8H12O4

Suppliers	Catalog Number
Sigma Aldrich	310778 690198 31630

Database	Data ID
PubChem	18175716

M. W.

172.17848

CAS

5231-87-8

Similarity

N/A

ID: 135716

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

$$$$ Data

M. F.

C32H45BF4NO2P2Rh

Suppliers	Catalog Number
Sigma Aldrich	669938

Database	Data ID
PubChem	53485848

M. W.

727.3628348

CAS

Similarity

N/A

ID: 135717

sodium (2,4,6,8-¹³C₄)octanoate

$$$$ Data

M. F.

C8H15NaO2

Suppliers	Catalog Number
Sigma Aldrich	723398 657204

Database	Data ID
PubChem	71309391

M. W.

170.16388935

CAS

Similarity

N/A

ID: 135718

(1-¹³C)octadeca-9,12,15-trienoic acid

$$$$ Data

M. F.

C18H30O2

Suppliers	Catalog Number
Sigma Aldrich	694940

Database	Data ID
PubChem	71309393

M. W.

279.42225484

CAS

Similarity

N/A

ID: 135719

[2-(pentafluoro-λ⁶-sulfanyl)ethynyl]tris(propan-2-yl)silane

$$$$ Data

M. F.

C11H21F5SSi

Suppliers	Catalog Number
Sigma Aldrich	697621

Database	Data ID
PubChem	12010439

M. W.

308.426956

CAS

474668-34-3

Similarity

N/A

ID: 135720

2-amino-3-(²H₅)phenylpropanoic acid

$$$$ Data

M. F.

C9H11NO2

Suppliers	Catalog Number
Sigma Aldrich	615870 616273 661619

Database	Data ID
PubChem	13000995

M. W.

165.18914

CAS

Similarity

N/A

ID: 135721

(2S)-2-amino-4-methyl(1-¹³C)pentanoic acid

$$$$ Data

M. F.

C6H13NO2

Suppliers	Catalog Number
Sigma Aldrich	661546 490067

Database	Data ID
PubChem	16213457

M. W.

133.15898374

CAS

80134-83-4

Similarity

N/A

ID: 135722

(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy(1,2-¹³C₂)h...

$$$$ Data

M. F.

C6H12O6

Suppliers	Catalog Number
Sigma Aldrich	453188 661422

Database	Data ID
PubChem	71309394

M. W.

182.14118968

CAS

138079-87-5

Similarity

N/A

ID: 135723

(2S)-2-amino-4-methyl(1-¹³C)pentanoic acid

$$$$ Data

M. F.

C6H13NO2

Suppliers	Catalog Number
Sigma Aldrich	490059 661538

Database	Data ID
PubChem	135315

M. W.

132.16557484

CAS

74292-94-7

Similarity

N/A

ID: 135724

(²H₃)prop-2-en(²H₂)amide

$$$$ Data

M. F.

C3H5NO

Suppliers	Catalog Number
Sigma Aldrich	661635

Database	Data ID
PubChem	71309395

M. W.

71.0779

CAS

Similarity

N/A

ID: 135725

(2R)-2-amino(3-¹³C)propanoic acid

$$$$ Data

M. F.

C3H7NO2

Suppliers	Catalog Number
Sigma Aldrich	710512 740055 661511 (more...)

Database	Data ID
PubChem	11217230

M. W.

90.08583484

CAS

65163-25-9

Similarity

N/A

ID: 135726

(2S)-pyrrolidine-2-carboxylic acid

$$$$ Data

M. F.

C5H9NO2

Suppliers	Catalog Number
Sigma Aldrich	589497 661627

Database	Data ID
PubChem	16217408

M. W.

116.12311484

CAS

81202-06-4

Similarity

N/A

ID: 135727

(2S)-2-amino-3-[(1,2,3,4,5,6-¹³C₆)phenyl]propan...

$$$$ Data

M. F.

C9H11NO2

Suppliers	Catalog Number
Sigma Aldrich	604879 660884
TRC	P319417

Database	Data ID
PubChem	71309396

M. W.

171.14506903

CAS

Similarity

N/A

ID: 135728

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

$$$$ Data

M. F.

C6H12O6

Suppliers	Catalog Number
Sigma Aldrich	661392 495077

Database	Data ID
PubChem	71309397

M. W.

180.15588

CAS

64267-73-8

Similarity

N/A

ID: 135729

(3R,4S,5S,6R)-6-[hydroxy(²H₂)methyl]oxane-2,3,4,5-tetrol

$$$$ Data

M. F.

C6H12O6

Suppliers	Catalog Number
Sigma Aldrich	661414 282650

Database	Data ID
PubChem	12285871

M. W.

180.15588

CAS

18991-62-3

Similarity

N/A

ID: 135730

(2S)-2-amino-4-methyl(5,5,5-²H₃)pentanoic acid

$$$$ Data

M. F.

C6H13NO2

Suppliers	Catalog Number
Sigma Aldrich	486825 661554
TRC	L330112

Database	Data ID
PubChem	11073472

M. W.

131.17292

CAS

87828-86-2

Similarity

N/A

ID: 135731

(2S)-2-amino-3-[4-hydroxy(²H₄)phenyl]propanoic acid

$$$$ Data

M. F.

C9H11NO3

Suppliers	Catalog Number
Sigma Aldrich	661503 489808

Database	Data ID
PubChem	10419891

M. W.

181.18854

CAS

62595-14-6

Similarity

N/A

ID: 135732

(²H₅)propane-1,2,3-triol

$$$$ Data

M. F.

C3H8O3

Suppliers	Catalog Number
Sigma Aldrich	661473 454524
TRC	G598402

Database	Data ID
PubChem	11768502

M. W.

92.09382

CAS

62502-71-0

Similarity

N/A

ID: 135733

(2S)-1,1-bis(4-methoxyphenyl)-3-methylbutane-1,2-diamine

$$$$ Data

M. F.

C19H26N2O2

Suppliers	Catalog Number
Sigma Aldrich	708089

Database	Data ID
PubChem	10964285

M. W.

314.42194

CAS

148369-91-9

Similarity

N/A

ID: 135734

3-[2-(dimethylamino)ethyl]-1-phenylurea

$$$$ Data

M. F.

C11H17N3O

Suppliers	Catalog Number
Sigma Aldrich	713333

Database	Data ID
PubChem	1526581

M. W.

207.27218

CAS

14569-77-8

Similarity

N/A

ID: 135735

1,2-di-tert-butyl 1,2-diazinane-1,2-dicarboxylate

$$$$ Data

M. F.

C14H26N2O4

Suppliers	Catalog Number
Sigma Aldrich	713287

Database	Data ID
PubChem	15318394

M. W.

286.36724

CAS

340256-13-5

Similarity

N/A

ID: 135736

methyl (2-¹³C)acetate

$$$$ Data

M. F.

C3H6O2

Suppliers	Catalog Number
Sigma Aldrich	707740

Database	Data ID
PubChem	12336967

M. W.

75.07119484

CAS

121633-42-9

Similarity

N/A

ID: 135737

1-bromo-4-chloro(²H₄)benzene

$$$$ Data

M. F.

C6H4BrCl

Suppliers	Catalog Number
Sigma Aldrich	707856

Database	Data ID
PubChem	71309398

M. W.

191.45296

CAS

134415-42-2

Similarity

N/A

ID: 135738

1-(¹³C)methylpiperidin-3-ol

$$$$ Data

M. F.

C6H13NO

Suppliers	Catalog Number
Sigma Aldrich	707716

Database	Data ID
PubChem	71309399

M. W.

116.16617484

CAS

1215321-72-4

Similarity

N/A

ID: 135739

2,4-diamino(3,3,4,4-²H₄)butanoic acid dihydrochloride

$$$$ Data

M. F.

C4H12Cl2N2O2

Suppliers	Catalog Number
Sigma Aldrich	704180

Database	Data ID
PubChem	71309400

M. W.

191.05628

CAS

1219346-22-1

Similarity

N/A

ID: 135740

tetrakis(dioxopraseodymium); oxo[(oxopraseodymio)oxy]praseodymium

$$$$ Data

M. F.

O11Pr6

Suppliers	Catalog Number
Sigma Aldrich	204145 205176 634263

Database	Data ID
PubChem	16211481

M. W.

1021.4393

CAS

12037-29-5

Similarity

N/A

ID: 135741

manganese(2+) ion oxotitaniumbis(olate)

$$$$ Data

M. F.

MnO3Ti

Suppliers	Catalog Number
Sigma Aldrich	634247

Database	Data ID
PubChem	16217664

M. W.

150.803249

CAS

12032-74-5

Similarity

N/A

ID: 135742

copper(2+) ion dialumanoylolate

$$$$ Data

M. F.

Al2CuH2O4

Suppliers	Catalog Number
Sigma Aldrich	634301
Alfa Aesar	39419

Database	Data ID
PubChem	12947132

M. W.

183.522556

CAS

12042-92-1

Similarity

N/A

ID: 135743

$$$$ Data

M. F.

C8H8BrO

Suppliers	Catalog Number
Sigma Aldrich	632880

Database	Data ID
PubChem	165021

M. W.

200.05252

CAS

Similarity

N/A

ID: 135744

6-chloro-2H-pyran-2-one

$$$$ Data

M. F.

C5H3ClO2

Suppliers	Catalog Number
Sigma Aldrich	632996

Database	Data ID
PubChem	11446349

M. W.

130.52912

CAS

20357-65-7

Similarity

N/A

ID: 135745

4-(trifluoromethyl)benzoic acid

$$$$ Data

M. F.

C8H5F3O2

Suppliers	Catalog Number
Sigma Aldrich	633224

Database	Data ID
PubChem	66995355

M. W.

191.11196444

CAS

698999-46-1

Similarity

N/A

ID: 135746

6-chloro-1H-1,2,3-benzotriazol-1-ol dihydrate

$$$$ Data

M. F.

C6H8ClN3O3

Suppliers	Catalog Number
Sigma Aldrich	39785

Database	Data ID
PubChem	71309402

M. W.

205.59902

CAS

26198-19-6

Similarity

N/A

ID: 135747

ethyl 1-methyl-4-phenyl(3,3,5,5-²H₄)piperidine-4-carboxyla...

$$$$ Data

M. F.

C15H21NO2

Suppliers	Catalog Number
Sigma Aldrich	610615 610607

Database	Data ID
PubChem	45359019

M. W.

247.33274

CAS

Similarity

N/A

ID: 135748

(²H₈)butane-1,4-di(²H)ol

$$$$ Data

M. F.

C4H10O2

Suppliers	Catalog Number
Sigma Aldrich	593826

Database	Data ID
PubChem	2724854

M. W.

90.121

CAS

71760-76-4

Similarity

N/A

ID: 135749

chlorogold; triphenyl phosphite

$$$$ Data

M. F.

C18H15AuClO3P

Suppliers	Catalog Number
Sigma Aldrich	701505

Database	Data ID
PubChem	21552168

M. W.

542.703211

CAS

Similarity

N/A

ID: 135750

(1,2,3-¹³C₃)prop-2-en-1-(¹⁵

$$$$ Data

M. F.

C3H8ClN

Suppliers	Catalog Number
Sigma Aldrich	707287

Database	Data ID
PubChem	71309403

M. W.

97.52669341

CAS

1262769-97-0

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