Chembase list of 866358 unique molecular structures

(1S,2S)-1-(naphthalen-1-yl)-2-(naphthalen-2-yl)ethane-1,2-diol

$$$$ Data

M. F.

C22H18O2

Suppliers	Catalog Number
Sigma Aldrich	482854

Database	Data ID
PubChem	15181902

M. W.

314.37712

CAS

229185-00-6

Similarity

N/A

ID: 146302

triiodosamarium

$$$$ Data

M. F.

I3Sm

Suppliers	Catalog Number
Sigma Aldrich	484032

Database	Data ID
PubChem	83746

M. W.

531.07341

CAS

13813-25-7

Similarity

N/A

ID: 146303

(2S)-2-tert-butyl-3-methylimidazolidin-4-one trifluoroacetic acid hexakis(3,5-di...

$$$$ Data

M. F.

C88H131F3N8O27

Suppliers	Catalog Number
Sigma Aldrich	683558

Database	Data ID
PubChem	71311210

M. W.

1790.0143496

CAS

Similarity

N/A

ID: 146304

benzyldimethyltetradecylazanium dihydrate chloride

$$$$ Data

M. F.

C23H46ClNO2

Suppliers	Catalog Number
Sigma Aldrich	292796 13403

Database	Data ID
PubChem	177843

M. W.

404.06984

CAS

147228-81-7

Similarity

N/A

ID: 146305

sodium tetradecyl sulfate

$$$$ Data

M. F.

C14H29NaO4S

Suppliers	Catalog Number
Sigma Aldrich	293938
Alfa Aesar	B21941

Database	Data ID
PubChem	23665770

M. W.

316.43243

CAS

1191-50-0

Similarity

N/A

ID: 146306

5,6,7,8-tetrahydroisoquinoline

$$$$ Data

M. F.

C9H11N

Suppliers	Catalog Number
Sigma Aldrich	301981
Bide Pharmatech	BD101608

Database	Data ID
PubChem	119010

M. W.

133.19034

CAS

36556-06-6

Similarity

N/A

ID: 146307

2,4-dimethylpentane-2,4-diol

$$$$ Data

M. F.

C7H16O2

Suppliers	Catalog Number
Sigma Aldrich	305383 41128

Database	Data ID
PubChem	141153

M. W.

132.20074

CAS

24892-49-7

Similarity

N/A

ID: 146308

2-methylpropan-2-(²H)ol

$$$$ Data

M. F.

C4H10O

Suppliers	Catalog Number
Sigma Aldrich	175765

Database	Data ID
PubChem	517695

M. W.

74.1216

CAS

3972-25-6

Similarity

N/A

ID: 146309

[3-(hydroxymethyl)-5-nitrophenyl]methanol

$$$$ Data

M. F.

C8H9NO4

Suppliers	Catalog Number
Sigma Aldrich	184799

Database	Data ID
PubChem	603032

M. W.

183.16136

CAS

71176-55-1

Similarity

N/A

ID: 146310

(1s,5s)-bicyclo[3.3.1]nonan-9-one

$$$$ Data

M. F.

C9H14O

Suppliers	Catalog Number
Sigma Aldrich	186015

Database	Data ID
PubChem	86638

M. W.

138.20686

CAS

17931-55-4

Similarity

N/A

ID: 146311

(2S)-2-(dipropylamino)propanoic acid

$$$$ Data

M. F.

C9H19NO2

Suppliers	Catalog Number
Sigma Aldrich	D4405 299715

Database	Data ID
PubChem	14274716

M. W.

173.25266

CAS

81854-56-0

Similarity

N/A

ID: 146312

2-(prop-2-yn-1-yloxy)oxane

$$$$ Data

M. F.

C8H12O2

Suppliers	Catalog Number
Sigma Aldrich	300810
Bide Pharmatech	BD105998
A&J Pharmtech	AJA-O2054

Database	Data ID
PubChem	98609

M. W.

140.17968

CAS

6089/4/9

Similarity

N/A

ID: 146313

methyl 2-(pentafluorophenyl)acetate

$$$$ Data

M. F.

C9H5F5O2

Suppliers	Catalog Number
Sigma Aldrich	301965

Database	Data ID
PubChem	3563024

M. W.

240.126816

CAS

145682-85-5

Similarity

N/A

ID: 146314

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

$$$$ Data

M. F.

C9H11NO3

Suppliers	Catalog Number
Sigma Aldrich	332151

Database	Data ID
PubChem	12209704

M. W.

182.1819489

CAS

35424-81-8

Similarity

N/A

ID: 146315

ethyl 4-methylpent-4-enoate

$$$$ Data

M. F.

C8H14O2

Suppliers	Catalog Number
Sigma Aldrich	339393

Database	Data ID
PubChem	3416433

M. W.

142.19556

CAS

4911-54-0

Similarity

N/A

ID: 146316

(2-phenylethynyl)lithium

$$$$ Data

M. F.

C8H5Li

Suppliers	Catalog Number
Sigma Aldrich	340677

Database	Data ID
PubChem	3437284

M. W.

108.0663

CAS

4440-01-1

Similarity

N/A

ID: 146317

5-(2-bromophenyl)-1H-1,2,3,4-tetrazole

$$$$ Data

M. F.

C7H5BrN4

Suppliers	Catalog Number
Sigma Aldrich	439541
Alfa Aesar	B21966
A&J Pharmtech	AJA-O30347

Database	Data ID
PubChem	560689

M. W.

225.0454

CAS

73096-42-1

Similarity

N/A

ID: 146318

[3-(trimethoxysilyl)propyl]urea

$$$$ Data

M. F.

C7H18N2O4Si

Suppliers	Catalog Number
Sigma Aldrich	440817
Bide Pharmatech	BD55491

Database	Data ID
PubChem	90280

M. W.

222.31432

CAS

23843-64-3

Similarity

N/A

ID: 146319

platinumdicarbonitrile

$$$$ Data

M. F.

C2N2Pt

Suppliers	Catalog Number
Sigma Aldrich	442097

Database	Data ID
PubChem	5080256

M. W.

247.1128

CAS

592-06-3

Similarity

N/A

ID: 146320

1,2-dihydro(²H₁₀)acenaphthylene

$$$$ Data

M. F.

C12H10

Suppliers	Catalog Number
Sigma Aldrich	451819 442432

Database	Data ID
PubChem	177559

M. W.

154.2078

CAS

15067-26-2

Similarity

N/A

ID: 146321

pyridine-4-carbonyl pyridine-4-carboxylate

$$$$ Data

M. F.

C12H8N2O3

Suppliers	Catalog Number
Sigma Aldrich	458589

Database	Data ID
PubChem	81529

M. W.

228.20352

CAS

7082-71-5

Similarity

N/A

ID: 146322

N-(butoxymethyl)prop-2-enamide

$$$$ Data

M. F.

C8H15NO2

Suppliers	Catalog Number
Sigma Aldrich	461067
Bide Pharmatech	BD238901

Database	Data ID
PubChem	15817

M. W.

157.2102

CAS

1852-16-0

Similarity

N/A

ID: 146323

(3R)-3-aminooxolan-2-one hydrochloride

$$$$ Data

M. F.

C4H8ClNO2

Suppliers	Catalog Number
Sigma Aldrich	462470
Bide Pharmatech	BD30014

Database	Data ID
PubChem	11954435

M. W.

137.56482

CAS

104347-13-9

Similarity

N/A

ID: 146324

2-(dimethylamino)ethyl prop-2-enoate

$$$$ Data

M. F.

C7H13NO2

Suppliers	Catalog Number
Sigma Aldrich	330957
Alfa Aesar	L13506

Database	Data ID
PubChem	17111

M. W.

143.18362

CAS

2439-35-2

Similarity

N/A

ID: 146325

4-({bis[(4-oxopent-2-en-2-yl)oxy]iridio}oxy)pent-3-en-2-one

$$$$ Data

M. F.

C15H21IrO6

Suppliers	Catalog Number
Sigma Aldrich	333352

Database	Data ID
PubChem	71311211

M. W.

489.54064

CAS

15635-87-7

Similarity

N/A

ID: 146326

sodium trimethylsilanolate

$$$$ Data

M. F.

C3H9NaOSi

Suppliers	Catalog Number
Sigma Aldrich	329576 335738

Database	Data ID
PubChem	23672319

M. W.

112.17823

CAS

18027-10-6

Similarity

N/A

ID: 146327

2,2-dimethyl-1-phenylpropan-1-ol

$$$$ Data

M. F.

C11H16O

Suppliers	Catalog Number
Sigma Aldrich	337048

Database	Data ID
PubChem	138060

M. W.

164.24414

CAS

3835-64-1

Similarity

N/A

ID: 146328

bromo(2-methylpropyl)magnesium

$$$$ Data

M. F.

C4H9BrMg

Suppliers	Catalog Number
Sigma Aldrich	338257

Database	Data ID
PubChem	4285172

M. W.

161.32326

CAS

926-62-5

Similarity

N/A

ID: 146329

[(2R)-1-(2-methoxybenzoyl)pyrrolidin-2-yl]methanol

$$$$ Data

M. F.

C13H17NO3

Suppliers	Catalog Number
Sigma Aldrich	345598
InterBioScreen	STOCK1N-17047

Database	Data ID
PubChem	688140

M. W.

235.27898

CAS

207511-15-7

Similarity

N/A

ID: 146330

(1,2,3,4-¹³C₄)octanoic acid

$$$$ Data

M. F.

C8H16O2

Suppliers	Catalog Number
Sigma Aldrich	493163

Database	Data ID
PubChem	16213598

M. W.

148.18205935

CAS

159118-65-7

Similarity

N/A

ID: 146331

1-isocyanato-3-phenoxybenzene

$$$$ Data

M. F.

C13H9NO2

Suppliers	Catalog Number
Sigma Aldrich	495581

Database	Data ID
PubChem	3445673

M. W.

211.21606

CAS

87873-72-1

Similarity

N/A

ID: 146332

6-methyl-8-thiatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,1...

$$$$ Data

M. F.

C13H10S

Suppliers	Catalog Number
Sigma Aldrich	496901

Database	Data ID
PubChem	30364

M. W.

198.2835

CAS

7372-88-5

Similarity

N/A

ID: 146333

$$$$ Data

M. F.

C18H15N2O3

Suppliers	Catalog Number
Sigma Aldrich	498238 549363

Database	Data ID
PubChem	3549392

M. W.

307.3233

CAS

Similarity

N/A

ID: 146334

$$$$ Data

M. F.

C24H23O4

Suppliers	Catalog Number
Sigma Aldrich	516597 534528

Database	Data ID
PubChem	4142055

M. W.

375.43702

CAS

Similarity

N/A

ID: 146335

4-({[(4-oxopent-2-en-2-yl)oxy]platinio}oxy)pent-3-en-2-one

$$$$ Data

M. F.

C10H14O4Pt

Suppliers	Catalog Number
Sigma Aldrich	523038 282782 81030

Database	Data ID
PubChem	71311212

M. W.

393.29376

CAS

15170-57-7

Similarity

N/A

ID: 146336

5-[(1,3-dioxo-1,3-dihydro-2-benzofuran-5-yl)oxy]-1,3-dihydro-2-benzofuran-1,3-di...

$$$$ Data

M. F.

C16H6O7

Suppliers	Catalog Number
Sigma Aldrich	524492
Bide Pharmatech	BD16522

Database	Data ID
PubChem	74574

M. W.

310.21464

CAS

1823-59-2

Similarity

N/A

ID: 146337

[dichloro(trimethylsilyl)methyl]trimethylsilane

$$$$ Data

M. F.

C7H18Cl2Si2

Suppliers	Catalog Number
Sigma Aldrich	390577

Database	Data ID
PubChem	552668

M. W.

229.29482

CAS

15951-41-4

Similarity

N/A

ID: 146338

(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid

$$$$ Data

M. F.

C14H18O4

Suppliers	Catalog Number
Sigma Aldrich	391913

Database	Data ID
PubChem	6541354

M. W.

250.29032

CAS

53101-49-8

Similarity

N/A

ID: 146339

3,16,29,42-tetraphenyl-53,55,56,57-tetraaza-54-aluminatetradecacyclo[25.25.3.1

$$$$ Data

M. F.

C76H51AlN4O

Suppliers	Catalog Number
Sigma Aldrich	393169

Database	Data ID
PubChem	71311213

M. W.

1063.225878

CAS

132403-09-9

Similarity

N/A

ID: 146340

ethyl 4,4,4-trifluoro-3-oxo-2-(triphenyl-λ⁵-phosphanylidene)butanoat...

$$$$ Data

M. F.

C24H20F3O3P

Suppliers	Catalog Number
Sigma Aldrich	398217

Database	Data ID
PubChem	5068679

M. W.

444.3827706

CAS

83961-56-2

Similarity

N/A

ID: 146341

1,1,1,5,5,5-hexafluoro-4-({[(1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl)oxy]bari...

$$$$ Data

M. F.

C10H2BaF12O4

Suppliers	Catalog Number
Sigma Aldrich	403431

Database	Data ID
PubChem	56845474

M. W.

551.4283184

CAS

314071-48-2

Similarity

N/A

ID: 146342

1,3-bis(isocyanatomethyl)cyclohexane

$$$$ Data

M. F.

C10H14N2O2

Suppliers	Catalog Number
Sigma Aldrich	405949

Database	Data ID
PubChem	53172

M. W.

194.23036

CAS

38661-72-2

Similarity

N/A

ID: 146343

3,3-dimethoxy-2-oxa-7,10-diaza-3-siladodecan-12-amine

$$$$ Data

M. F.

C10H27N3O3Si

Suppliers	Catalog Number
Sigma Aldrich	413348 06666

Database	Data ID
PubChem	118771

M. W.

265.42518

CAS

35141-30-1

Similarity

N/A

ID: 146344

2-{2-[(2-methoxyethoxy)methyl]-2-{[2-(prop-2-enoyloxy)ethoxy]methyl}butoxy}ethyl...

$$$$ Data

M. F.

C19H32O8

Suppliers	Catalog Number
Sigma Aldrich	415871

Database	Data ID
PubChem	4524556

M. W.

388.45258

CAS

302911-84-8

Similarity

N/A

ID: 146345

5-(3-amino-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)-2-phenoxybenzene-1-sulfonic acid

$$$$ Data

M. F.

C15H13N3O5S

Suppliers	Catalog Number
Sigma Aldrich	371793

Database	Data ID
PubChem	2059994

M. W.

347.34582

CAS

30479-81-3

Similarity

N/A

ID: 146346

4-(triethoxysilyl)butanenitrile

$$$$ Data

M. F.

C10H21NO3Si

Suppliers	Catalog Number
Sigma Aldrich	374156
Alfa Aesar	L05367

Database	Data ID
PubChem	14024

M. W.

231.36414

CAS

1067-47-6

Similarity

N/A

ID: 146347

2-[chloro(phenyl)methylidene]propanedinitrile

$$$$ Data

M. F.

C10H5ClN2

Suppliers	Catalog Number
Sigma Aldrich	375284

Database	Data ID
PubChem	176977

M. W.

188.6131

CAS

18270-61-6

Similarity

N/A

ID: 146348

benzyltrimethylazanium; tribroman-2-uide

$$$$ Data

M. F.

C10H16Br3N

Suppliers	Catalog Number
Sigma Aldrich	376426 14002
Bide Pharmatech	BD40793

Database	Data ID
PubChem	2756663

M. W.

389.95274

CAS

111865-47-5

Similarity

N/A

ID: 146349

(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl chloroformate

$$$$ Data

M. F.

C11H19ClO2

Suppliers	Catalog Number
Sigma Aldrich	245305
Alfa Aesar	L11739
Bide Pharmatech	BD42915

Database	Data ID
PubChem	7014897

M. W.

218.72036

CAS

14602-86-9

Similarity

N/A

ID: 146350

1,4,8,12-tetraazacyclopentadecane

$$$$ Data

M. F.

C11H26N4

Suppliers	Catalog Number
Sigma Aldrich	259152

Database	Data ID
PubChem	472687

M. W.

214.35094

CAS

15439-16-4

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