Chembase list of 866358 unique molecular structures

$$$$ Data

M. F.

C4H6O4

Suppliers	Catalog Number
Sigma Aldrich	46098
MP Biomedicals	05223152

Database	Data ID
PubChem	12376

M. W.

118.08804

CAS

629-15-2

Similarity

N/A

ID: 112252

methyl 2,2,2-triphenylacetate

$$$$ Data

M. F.

C21H18O2

Suppliers	Catalog Number
MP Biomedicals	05223154

Database	Data ID
PubChem	231627

M. W.

302.36642

CAS

5467-21-0

Similarity

N/A

ID: 112253

undecan-3-ol

$$$$ Data

M. F.

C11H24O

Suppliers	Catalog Number
MP Biomedicals	05223168

Database	Data ID
PubChem	98970

M. W.

172.30766

CAS

6929-08-4

Similarity

N/A

ID: 112254

undecyl prop-2-enoate

$$$$ Data

M. F.

C14H26O2

Suppliers	Catalog Number
MP Biomedicals	05223169

Database	Data ID
PubChem	88654

M. W.

226.35504

CAS

20690-61-3

Similarity

N/A

ID: 112255

undecylcyclohexane

$$$$ Data

M. F.

C17H34

Suppliers	Catalog Number
MP Biomedicals	05223170

Database	Data ID
PubChem	40997

M. W.

238.45186

CAS

54105-66-7

Similarity

N/A

ID: 112256

undecan-4-ol

$$$$ Data

M. F.

C11H24O

Suppliers	Catalog Number
MP Biomedicals	05223173

Database	Data ID
PubChem	98971

M. W.

172.30766

CAS

4272-06-4

Similarity

N/A

ID: 112257

ethyldiphenylphosphane

$$$$ Data

M. F.

C14H15P

Suppliers	Catalog Number
Sigma Aldrich	336904 03460
MP Biomedicals	05223180
Alfa Aesar	A18292

Database	Data ID
PubChem	69082

M. W.

214.242661

CAS

607-01-2

Similarity

N/A

ID: 112258

sodium 5-[(8-oxo-5,8-dihydroquinolin-5-ylidene)amino]quinolin-8-olate

$$$$ Data

M. F.

C18H10N3NaO2

Suppliers	Catalog Number
MP Biomedicals	05223181

Database	Data ID
PubChem	44135851

M. W.

323.28067

CAS

Similarity

N/A

ID: 112259

cyclodecene

$$$$ Data

M. F.

C10H18

Suppliers	Catalog Number
Sigma Aldrich	28703
MP Biomedicals	05223182

Database	Data ID
PubChem	5365612

M. W.

138.24992

CAS

935-31-9

Similarity

N/A

ID: 112260

4-{2-[4-(diethylamino)phenyl]ethenyl}-1-methylpyridin-1-ium iodide

$$$$ Data

M. F.

C18H23IN2

Suppliers	Catalog Number
Sigma Aldrich	D3418 36806
MP Biomedicals	05223189

Database	Data ID
PubChem	5706737

M. W.

394.29309

CAS

105802-46-8

Similarity

N/A

ID: 112261

divanadium(5+) ion pentaselandiide

$$$$ Data

M. F.

Se5V2

Suppliers	Catalog Number
MP Biomedicals	05223196

Database	Data ID
PubChem	22902863

M. W.

496.683

CAS

Similarity

N/A

ID: 112262

sulfanylidene[(sulfanylidenevanadio)sulfanyl]vanadium

$$$$ Data

M. F.

S3V2

Suppliers	Catalog Number
MP Biomedicals	05223197

Database	Data ID
PubChem	13669062

M. W.

198.078

CAS

1315-03-3

Similarity

N/A

ID: 112263

2-(ethenyloxy)-2-methylpropane

$$$$ Data

M. F.

C6H12O

Suppliers	Catalog Number
Sigma Aldrich	410012
MP Biomedicals	05223207
Enamine	EN300-117591

Database	Data ID
PubChem	70220

M. W.

100.15888

CAS

926-02-3

Similarity

N/A

ID: 112264

chlorodimethyloctadecylsilane

$$$$ Data More

M. F.

C20H43ClSi

Suppliers	Catalog Number
Sigma Aldrich	289108 71034 40950
MP Biomedicals	05223210
Alfa Aesar	B23578 42414

Database	Data ID
PubChem	87738

M. W.

347.09392

CAS

18643-08-8

Similarity

N/A

ID: 112265

methyl 3-[(2-methoxy-2-oxoethyl)sulfanyl]propanoate

$$$$ Data

M. F.

C7H12O4S

Suppliers	Catalog Number
Sigma Aldrich	567086
MP Biomedicals	05223215
Enamine	EN300-107729

Database	Data ID
PubChem	81891

M. W.

192.23278

CAS

7400-45-5

Similarity

N/A

ID: 112266

(2,4-dimethylphenyl)triphenylphosphanium bromide

$$$$ Data

M. F.

C26H24BrP

Suppliers	Catalog Number
MP Biomedicals	05223220

Database	Data ID
PubChem	25022286

M. W.

447.346521

CAS

Similarity

N/A

ID: 112267

diytterbium(3+) ion trisulfanediide

$$$$ Data

M. F.

S3Yb2

Suppliers	Catalog Number
MP Biomedicals	05223222 05223223

Database	Data ID
PubChem	166022

M. W.

442.303

CAS

12039-20-2

Similarity

N/A

ID: 112268

yttrium(3+) ion tris(4-oxopent-2-en-2-olate)

$$$$ Data

M. F.

C15H21O6Y

Suppliers	Catalog Number
MP Biomedicals	05223225
Alfa Aesar	13154

Database	Data ID
PubChem	5483750

M. W.

386.22949

CAS

15554-47-9

Similarity

N/A

ID: 112269

{[(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]oxy}zincio (2R,3R,4S,5R,6R)-...

$$$$ Data

M. F.

C14H26O16Zn

Suppliers	Catalog Number
MP Biomedicals	05223231

Database	Data ID
PubChem	25113603

M. W.

515.72664

CAS

Similarity

N/A

ID: 112270

zinc(2+) ion hexafluorosilanediuide

$$$$ Data

M. F.

F6SiZn

Suppliers	Catalog Number
MP Biomedicals	05223233

Database	Data ID
PubChem	28116

M. W.

207.4559192

CAS

16871-71-9

Similarity

N/A

ID: 112271

zinc(2+) ion dimanganesoylolate

$$$$ Data

M. F.

Mn2O8Zn

Suppliers	Catalog Number
MP Biomedicals	05223235

Database	Data ID
PubChem	31896

M. W.

303.251298

CAS

23414-72-4

Similarity

N/A

ID: 112272

zinc(2+) ion potassium tris(iminomethanide)

$$$$ Data

M. F.

C3KN3Zn

Suppliers	Catalog Number
MP Biomedicals	05223236

Database	Data ID
PubChem	25022093

M. W.

182.5305

CAS

Similarity

N/A

ID: 112273

zinc(2+) ion oxozirconiumbis(olate)

$$$$ Data

M. F.

O3ZnZr

Suppliers	Catalog Number
MP Biomedicals	05223237

Database	Data ID
PubChem	25022302

M. W.

204.6022

CAS

53807-65-1

Similarity

N/A

ID: 112274

2-(3-{1-[2-(3,4-dichlorophenyl)-N-methylacetamido]-2-(pyrrolidin-1-yl)ethyl}phen...

$$$$ Data

M. F.

C23H27Cl3N2O4

Suppliers	Catalog Number
Sigma Aldrich	I122
MP Biomedicals	05223251

Database	Data ID
PubChem	129407

M. W.

501.83048

CAS

121264-04-8

Similarity

N/A

ID: 112275

4-dodecylbenzene-1-sulfonic acid

$$$$ Data

M. F.

C18H30O3S

Suppliers	Catalog Number
Sigma Aldrich	44198 522953
MP Biomedicals	05223258
Alfa Aesar	H60949

Database	Data ID
PubChem	8485

M. W.

326.494

CAS

27176-87-0

Similarity

N/A

ID: 112276

1-acetylpyrrolidin-2-one

$$$$ Data

M. F.

C6H9NO2

Suppliers	Catalog Number
MP Biomedicals	05223263

Database	Data ID
PubChem	70266

M. W.

127.14116

CAS

932-17-2

Similarity

N/A

ID: 112277

aluminium(3+) ion tridecanoate

$$$$ Data

M. F.

C30H60AlO6

Suppliers	Catalog Number
MP Biomedicals	05223274

Database	Data ID
PubChem	19710439

M. W.

543.775338

CAS

22620-93-5

Similarity

N/A

ID: 112278

aluminium(3+) ion tris((1S,4aR,4bS)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,...

$$$$ Data

M. F.

C60H90AlO6

Suppliers	Catalog Number
MP Biomedicals	05223277

Database	Data ID
PubChem	71299795

M. W.

934.334538

CAS

61789-65-9

Similarity

N/A

ID: 112279

ethyl 3-cyclohexylpropanoate

$$$$ Data

M. F.

C11H20O2

Suppliers	Catalog Number
Sigma Aldrich	W243108
MP Biomedicals	05223301

Database	Data ID
PubChem	61466

M. W.

184.2753

CAS

10094-36-7

Similarity

N/A

ID: 112280

2-methylhexan-3-one

$$$$ Data

M. F.

C7H14O

Suppliers	Catalog Number
Sigma Aldrich	107948
MP Biomedicals	05223309

Database	Data ID
PubChem	23847

M. W.

114.18546

CAS

7379-12-6

Similarity

N/A

ID: 112281

plumbanedicarbonitrile

$$$$ Data

M. F.

C2N2Pb

Suppliers	Catalog Number
MP Biomedicals	05223310

Database	Data ID
PubChem	61139

M. W.

259.2348

CAS

592-05-2

Similarity

N/A

ID: 112282

iron(3+) ion triammonium hexakis(iminomethanide)

$$$$ Data

M. F.

C6H12FeN9

Suppliers	Catalog Number
MP Biomedicals	05223327

Database	Data ID
PubChem	161038

M. W.

266.06478

CAS

14221-48-8

Similarity

N/A

ID: 112283

triammonium hexafluoroalumanetriuide

$$$$ Data

M. F.

AlF6H12N3

Suppliers	Catalog Number
MP Biomedicals	05223328

Database	Data ID
Wikipedia	Ammonium_hexafluoroaluminate
PubChem	24565

M. W.

195.0873372

CAS

7784-19-2

Similarity

N/A

ID: 112284

5-nitro-N-phenylpyridin-2-amine

$$$$ Data

M. F.

C11H9N3O2

Suppliers	Catalog Number
MP Biomedicals	05223331

Database	Data ID
PubChem	81268

M. W.

215.20806

CAS

6825-25-8

Similarity

N/A

ID: 112285

1-ethoxy-4-[1-(4-ethoxyphenyl)-1-oxo-1$l^{5},2-diazen-2-yl]benzene

$$$$ Data

M. F.

C16H18N2O3

Suppliers	Catalog Number
MP Biomedicals	05223343

Database	Data ID
PubChem	78520

M. W.

286.32572

CAS

4792-83-0

Similarity

N/A

ID: 112286

barium(2+) ion [(oxidodioxochromio)oxy]chromiumoylolate

$$$$ Data

M. F.

BaCr2O7

Suppliers	Catalog Number
MP Biomedicals	05223345

Database	Data ID
PubChem	11739663

M. W.

353.315

CAS

10031-16-0

Similarity

N/A

ID: 112287

[(12-hydroxyoctadecanoyl)oxy]bario 12-hydroxyoctadecanoate

$$$$ Data

M. F.

C36H70BaO6

Suppliers	Catalog Number
MP Biomedicals	05223346

Database	Data ID
PubChem	44135775

M. W.

736.2644

CAS

Similarity

N/A

ID: 112288

barium(2+) ion propanedioate

$$$$ Data

M. F.

C3H2BaO4

Suppliers	Catalog Number
MP Biomedicals	05223347

Database	Data ID
PubChem	14743556

M. W.

239.37258

CAS

Similarity

N/A

ID: 112289

dibarium(2+) ion (phosphonatooxy)phosphonate

$$$$ Data

M. F.

Ba2O7P2

Suppliers	Catalog Number
MP Biomedicals	05223349

Database	Data ID
PubChem	166822

M. W.

448.597322

CAS

13466-21-2

Similarity

N/A

ID: 112290

2-phenyl-4-(phenylmethylidene)-4,5-dihydro-1,3-oxazol-5-one

$$$$ Data

M. F.

C16H11NO2

Suppliers	Catalog Number
Sigma Aldrich	424773
MP Biomedicals	05223350
A&J Pharmtech	AJA-O2481

Database	Data ID
PubChem	707065

M. W.

249.26404

CAS

17606-70-1

Similarity

N/A

ID: 112291

benzene-1,2,3,4,5-pentacarboxylic acid

$$$$ Data

M. F.

C11H6O10

Suppliers	Catalog Number
MP Biomedicals	05223353

Database	Data ID
PubChem	15314

M. W.

298.15934

CAS

1585-40-6

Similarity

N/A

ID: 112292

N-benzyl-5-nitropyridin-2-amine

$$$$ Data

M. F.

C12H11N3O2

Suppliers	Catalog Number
MP Biomedicals	05223364

Database	Data ID
PubChem	261542

M. W.

229.23464

CAS

21626-41-5

Similarity

N/A

ID: 112293

1,11-bis(furan-2-yl)undecan-6-one

$$$$ Data

M. F.

C19H26O3

Suppliers	Catalog Number
MP Biomedicals	05223365

Database	Data ID
PubChem	25021689

M. W.

302.40794

CAS

Similarity

N/A

ID: 112294

phenylmethanesulfonic acid

$$$$ Data

M. F.

C7H8O3S

Suppliers	Catalog Number
MP Biomedicals	05223372

Database	Data ID
PubChem	7532

M. W.

172.20162

CAS

3112-90-1

Similarity

N/A

ID: 112295

[(diphenylarsanyl)methyl]diphenylarsane

$$$$ Data

M. F.

C25H22As2

Suppliers	Catalog Number
MP Biomedicals	05223394

Database	Data ID
PubChem	89089

M. W.

472.28538

CAS

21892-63-7

Similarity

N/A

ID: 112296

[2-(diphenylphosphanyl)ethyl]diphenylphosphane

$$$$ Data More

M. F.

C26H24P2

Suppliers	Catalog Number
Sigma Aldrich	106496 376728 14823
MP Biomedicals	05223395
Alfa Aesar	A11419

Database	Data ID
Wikipedia	1,2-Bis(diphenylphosphino)ethane
PubChem	74267

M. W.

398.416282

CAS

1663-45-2

Similarity

N/A

ID: 112297

(1S,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane

$$$$ Data

M. F.

C10H16

Suppliers	Catalog Number
Sigma Aldrich	W290300 112089 402753 (more...)
MP Biomedicals	05223399
Alfa Aesar	A17818

Database	Data ID
PubChem	440967

M. W.

136.23404

CAS

18172-67-3

Similarity

N/A

ID: 112298

[2-(diphenylarsanyl)ethyl]diphenylarsane

$$$$ Data

M. F.

C26H24As2

Suppliers	Catalog Number
Sigma Aldrich	327700
MP Biomedicals	05223404

Database	Data ID
PubChem	20488

M. W.

486.31196

CAS

4431-24-7

Similarity

N/A

ID: 112299

(1-bromocyclobutyl)(phenyl)methanone

$$$$ Data

M. F.

C11H11BrO

Suppliers	Catalog Number
MP Biomedicals	05223406

Database	Data ID
PubChem	279719

M. W.

239.10844

CAS

51175-78-1

Similarity

N/A

ID: 112300

2-bromotridecane

$$$$ Data

M. F.

C13H27Br

Suppliers	Catalog Number
Sigma Aldrich	B82308
MP Biomedicals	05223408

Database	Data ID
PubChem	98234

M. W.

263.25748

CAS

59157-17-4

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