Chembase list of 866358 unique molecular structures

$$$$ Data

M. F.

CH3NO

Suppliers	Catalog Number
Sigma Aldrich	586951

Database	Data ID
PubChem	16217367

M. W.

47.02668374

CAS

285977-74-4

Similarity

N/A

ID: 139302

[2-(3,5-dimethoxyphenyl)ethynyl]trimethylsilane

$$$$ Data

M. F.

C13H18O2Si

Suppliers	Catalog Number
Sigma Aldrich	588504

Database	Data ID
PubChem	4346368

M. W.

234.36632

CAS

400608-30-2

Similarity

N/A

ID: 139303

1,3-dioxa-2-strontacyclopentane-4,5-dione

$$$$ Data

M. F.

C2O4Sr

Suppliers	Catalog Number
Sigma Aldrich	574163

Database	Data ID
PubChem	16212826

M. W.

175.639

CAS

814-95-9

Similarity

N/A

ID: 139304

λ²-iron(2+) ion bis(3-[bis(propan-2-yl)phosphanyl]cyclopenta-2,4-die...

$$$$ Data

M. F.

C22H36FeP2

Suppliers	Catalog Number
Sigma Aldrich	578266

Database	Data ID
PubChem	71310232

M. W.

418.313762

CAS

97239-80-0

Similarity

N/A

ID: 139305

methyl 3-phenylprop-2-ynoate

$$$$ Data

M. F.

C10H8O2

Suppliers	Catalog Number
Sigma Aldrich	543195
Alfa Aesar	B24587

Database	Data ID
PubChem	138378

M. W.

160.16932

CAS

4891-38-7

Similarity

N/A

ID: 139306

tert-butyl 2-bromoprop-2-enoate

$$$$ Data

M. F.

C7H11BrO2

Suppliers	Catalog Number
Sigma Aldrich	588458

Database	Data ID
PubChem	4535412

M. W.

207.06504

CAS

79762-78-0

Similarity

N/A

ID: 139307

methyl 2-bromoprop-2-enoate

$$$$ Data

M. F.

C4H5BrO2

Suppliers	Catalog Number
Sigma Aldrich	588466

Database	Data ID
PubChem	229990

M. W.

164.9853

CAS

4519-46-4

Similarity

N/A

ID: 139308

6-[4-(4-cyanophenyl)phenoxy]hexyl 2-methylprop-2-enoate

$$$$ Data

M. F.

C23H25NO3

Suppliers	Catalog Number
Sigma Aldrich	588474

Database	Data ID
PubChem	4246602

M. W.

363.4495

CAS

117318-91-9

Similarity

N/A

ID: 139309

(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methanesulfonylbutanoic acid

$$$$ Data

M. F.

C10H19NO6S

Suppliers	Catalog Number
Sigma Aldrich	49874

Database	Data ID
PubChem	7017894

M. W.

281.32596

CAS

60280-45-7

Similarity

N/A

ID: 139310

(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-[4-(prop-2-en-1-yloxy)phenyl]propanoic a...

$$$$ Data

M. F.

C17H23NO5

Suppliers	Catalog Number
Sigma Aldrich	78539
Alfa Aesar	H52116

Database	Data ID
PubChem	10853202

M. W.

321.36822

CAS

127132-38-1

Similarity

N/A

ID: 139311

2,8,9-trimethyl-2,5,8,9-tetraaza-1-phosphabicyclo[3.3.3]undecane

$$$$ Data

M. F.

C9H21N4P

Suppliers	Catalog Number
Sigma Aldrich	463558

Database	Data ID
PubChem	4186723

M. W.

216.263601

CAS

120666-13-9

Similarity

N/A

ID: 139312

2,3-diethyl (2R,3R)-oxirane-2,3-dicarboxylate

$$$$ Data

M. F.

C8H12O5

Suppliers	Catalog Number
Sigma Aldrich	586250

Database	Data ID
PubChem	2733646

M. W.

188.17788

CAS

74243-85-9

Similarity

N/A

ID: 139313

(1-¹³C)dodecan-1-ol

$$$$ Data

M. F.

C12H26O

Suppliers	Catalog Number
Sigma Aldrich	586390

Database	Data ID
PubChem	12215322

M. W.

187.32689484

CAS

88170-32-5

Similarity

N/A

ID: 139314

$$$$ Data

M. F.

C19H14Cl

Suppliers	Catalog Number
Sigma Aldrich	93003 93118 533483 (more...)

Database	Data ID
PubChem	6456

M. W.

277.76746

CAS

Similarity

N/A

ID: 139315

(2s,3s,11s,22s,23s,31s,32s,40s,41s,49s,50s,60s)-1,4,6,8,10,12,14,17,19,21,24,26,...

$$$$ Data

M. F.

C36H60N24O24

Suppliers	Catalog Number
Sigma Aldrich	94544

Database	Data ID
PubChem	16218796

M. W.

1213.008

CAS

80262-44-8

Similarity

N/A

ID: 139316

9H-fluoren-9-ylmethyl N-(3-bromopropyl)carbamate

$$$$ Data

M. F.

C18H18BrNO2

Suppliers	Catalog Number
Sigma Aldrich	76061
Bide Pharmatech	BD196198

Database	Data ID
PubChem	16218514

M. W.

360.24502

CAS

186663-83-2

Similarity

N/A

ID: 139317

9H-fluoren-9-ylmethyl N-(2-bromoethyl)carbamate

$$$$ Data

M. F.

C17H16BrNO2

Suppliers	Catalog Number
Sigma Aldrich	74291 09767

Database	Data ID
PubChem	2759174

M. W.

346.21844

CAS

340187-12-4

Similarity

N/A

ID: 139318

benzenesulfonyl cyanide

$$$$ Data

M. F.

C7H5NO2S

Suppliers	Catalog Number
Sigma Aldrich	94579

Database	Data ID
PubChem	10313279

M. W.

167.1851

CAS

24224-99-5

Similarity

N/A

ID: 139319

(3-bromo-2-methoxy-5-methylphenyl)boronic acid

$$$$ Data

M. F.

C8H10BBrO3

Suppliers	Catalog Number
Sigma Aldrich	596183
A&J Pharmtech	AJA-O32313

Database	Data ID
PubChem	4195533

M. W.

244.8782

CAS

870717-99-0

Similarity

N/A

ID: 139320

(4R)-4-{[(tert-butoxy)carbonyl]amino}-6-methylheptanoic acid

$$$$ Data

M. F.

C13H25NO4

Suppliers	Catalog Number
Sigma Aldrich	15838
Bide Pharmatech	BD228722

Database	Data ID
PubChem	2755986

M. W.

259.3419

CAS

146453-32-9

Similarity

N/A

ID: 139321

[bis(dimethylamino)stibanyl]dimethylamine

$$$$ Data

M. F.

C6H18N3Sb

Suppliers	Catalog Number
Sigma Aldrich	553972

Database	Data ID
PubChem	4169194

M. W.

253.98722

CAS

7289-92-1

Similarity

N/A

ID: 139322

6-bromo-4-chloro-2-oxo-2H-chromene-3-carbaldehyde

$$$$ Data

M. F.

C10H4BrClO3

Suppliers	Catalog Number
Sigma Aldrich	550361

Database	Data ID
PubChem	4649129

M. W.

287.49396

CAS

51069-90-0

Similarity

N/A

ID: 139323

2-oxo-1-phenylpyrrolidine-3-carboxylic acid

$$$$ Data

M. F.

C11H11NO3

Suppliers	Catalog Number
Sigma Aldrich	557420

Database	Data ID
PubChem	3043762

M. W.

205.20994

CAS

56137-52-1

Similarity

N/A

ID: 139324

$$$$ Data

M. F.

C23H24NO2

Suppliers	Catalog Number
Sigma Aldrich	574627

Database	Data ID
PubChem	4118070

M. W.

346.44216

CAS

Similarity

N/A

ID: 139325

tert-butyldimethylsilyl 2-bromoacetate

$$$$ Data

M. F.

C8H17BrO2Si

Suppliers	Catalog Number
Sigma Aldrich	588865

Database	Data ID
PubChem	3593590

M. W.

253.20888

CAS

480439-46-1

Similarity

N/A

ID: 139326

cyclopropyl(4-ethoxyphenyl)methanone

$$$$ Data

M. F.

C12H14O2

Suppliers	Catalog Number
Sigma Aldrich	593559

Database	Data ID
PubChem	3449314

M. W.

190.23836

CAS

75343-44-1

Similarity

N/A

ID: 139327

triethoxy(4-methylphenyl)silane

$$$$ Data

M. F.

C13H22O3Si

Suppliers	Catalog Number
Sigma Aldrich	591572

Database	Data ID
PubChem	4670738

M. W.

254.39748

CAS

18412-57-2

Similarity

N/A

ID: 139328

1-(5-bromo-2-hydroxyphenyl)butane-1,3-dione

$$$$ Data

M. F.

C10H9BrO3

Suppliers	Catalog Number
Sigma Aldrich	546364

Database	Data ID
PubChem	4418433

M. W.

257.08066

CAS

207387-68-6

Similarity

N/A

ID: 139329

diammonium tetrachloro-λ⁴-tellane dichloride

$$$$ Data

M. F.

Cl6H8N2Te

Suppliers	Catalog Number
Sigma Aldrich	572756

Database	Data ID
PubChem	71310233

M. W.

376.39492

CAS

16893-14-4

Similarity

N/A

ID: 139330

1-(pyridin-4-yl)piperidine-4-carboxylic acid hydrochloride

$$$$ Data

M. F.

C11H15ClN2O2

Suppliers	Catalog Number
Sigma Aldrich	572438
Enamine	EN300-53533

Database	Data ID
PubChem	16217269

M. W.

242.702

CAS

210962-09-7

Similarity

N/A

ID: 139331

bis(dioxo-1,3-dioxa-2-europacyclopentan-2-yl) oxalate hydrate

$$$$ Data

M. F.

C6H2Eu2O13

Suppliers	Catalog Number
Sigma Aldrich	574228

Database	Data ID
PubChem	71310234

M. W.

586.00028

CAS

304675-55-6

Similarity

N/A

ID: 139332

dicerium(3+) ion hydrate tricarbonate

$$$$ Data

M. F.

C3H2Ce2O10

Suppliers	Catalog Number
Sigma Aldrich	325503 574007

Database	Data ID
PubChem	16212049

M. W.

478.27398

CAS

54451-25-1

Similarity

N/A

ID: 139333

9H-fluoren-9-ylmethyl N-(4-bromobutyl)carbamate

$$$$ Data

M. F.

C19H20BrNO2

Suppliers	Catalog Number
Sigma Aldrich	73431

Database	Data ID
PubChem	71310235

M. W.

374.2716

CAS

Similarity

N/A

ID: 139334

3-chloro-2H-chromen-2-one

$$$$ Data

M. F.

C9H5ClO2

Suppliers	Catalog Number
Sigma Aldrich	579572
Alfa Aesar	H27494

Database	Data ID
PubChem	96133

M. W.

180.5878

CAS

92-45-5

Similarity

N/A

ID: 139335

2-oxo-2H-chromene-3-carbonitrile

$$$$ Data

M. F.

C10H5NO2

Suppliers	Catalog Number
Sigma Aldrich	579696
Alfa Aesar	H27871
Enamine	EN300-92215

Database	Data ID
PubChem	203763

M. W.

171.1522

CAS

15119-34-3

Similarity

N/A

ID: 139336

1-(3-bromo-4-methylphenyl)ethan-1-one

$$$$ Data

M. F.

C9H9BrO

Suppliers	Catalog Number
Sigma Aldrich	579734
Bide Pharmatech	BD7658

Database	Data ID
PubChem	3309401

M. W.

213.07116

CAS

40180-80-1

Similarity

N/A

ID: 139337

$$$$ Data

M. F.

C5H10NO2

Suppliers	Catalog Number
Sigma Aldrich	589683

Database	Data ID
PubChem	82029

M. W.

116.1384

CAS

Similarity

N/A

ID: 139338

1,4-bis(bromomethyl)-2-methoxy-5-(octyloxy)benzene

$$$$ Data

M. F.

C17H26Br2O2

Suppliers	Catalog Number
Sigma Aldrich	593338

Database	Data ID
PubChem	16217446

M. W.

422.19514

CAS

151835-56-2

Similarity

N/A

ID: 139339

pentabromophenyl 2-methylprop-2-enoate

$$$$ Data

M. F.

C10H5Br5O2

Suppliers	Catalog Number
Sigma Aldrich	592439

Database	Data ID
PubChem	87871

M. W.

556.6655

CAS

18967-31-2

Similarity

N/A

ID: 139340

pentabromophenyl prop-2-enoate

$$$$ Data

M. F.

C9H3Br5O2

Suppliers	Catalog Number
Sigma Aldrich	592552

Database	Data ID
PubChem	3465231

M. W.

542.63892

CAS

52660-82-9

Similarity

N/A

ID: 139341

trihexyl(tetradecyl)phosphanium bromide

$$$$ Data

M. F.

C32H68BrP

Suppliers	Catalog Number
Sigma Aldrich	96662

Database	Data ID
PubChem	16218822

M. W.

563.760081

CAS

654057-97-3

Similarity

N/A

ID: 139342

2-bromoprop-2-enal

$$$$ Data

M. F.

C3H3BrO

Suppliers	Catalog Number
Sigma Aldrich	691321

Database	Data ID
PubChem	26969

M. W.

134.95932

CAS

14925-39-4

Similarity

N/A

ID: 139343

(1-¹³C)acetyl (1-¹³C)acetate

$$$$ Data

M. F.

C4H6O3

Suppliers	Catalog Number
Sigma Aldrich	607452 487813

Database	Data ID
PubChem	16213365

M. W.

104.07394968

CAS

285977-78-8

Similarity

N/A

ID: 139344

(1,2-¹³C₂)acetyl (1,2-¹³C...

$$$$ Data

M. F.

C4H6O3

Suppliers	Catalog Number
Sigma Aldrich	607428 487821

Database	Data ID
PubChem	16213366

M. W.

106.05925935

CAS

285977-77-7

Similarity

N/A

ID: 139345

(2-¹³C)acetyl chloride

$$$$ Data

M. F.

C2H3ClO

Suppliers	Catalog Number
Sigma Aldrich	293148 607517

Database	Data ID
PubChem	12214086

M. W.

79.49027484

CAS

1215599-00-0

Similarity

N/A

ID: 139346

2-amino(²H₄)ethan-1-ol

$$$$ Data

M. F.

C2H7NO

Suppliers	Catalog Number
Sigma Aldrich	617083

Database	Data ID
PubChem	13000300

M. W.

61.08308

CAS

Similarity

N/A

ID: 139347

(¹³C,¹⁵N₃)guanidine hydro...

$$$$ Data

M. F.

CH6ClN3

Suppliers	Catalog Number
Sigma Aldrich	607312

Database	Data ID
PubChem	16217553

M. W.

99.50432153

CAS

285977-73-3

Similarity

N/A

ID: 139348

dilutetium(3+) ion trisulfate

$$$$ Data

M. F.

Lu2O12S3

Suppliers	Catalog Number
Sigma Aldrich	575070

Database	Data ID
PubChem	167223

M. W.

638.1214

CAS

14986-89-1

Similarity

N/A

ID: 139349

trihexyl(tetradecyl)phosphanium decanoate

$$$$ Data

M. F.

C42H87O2P

Suppliers	Catalog Number
Sigma Aldrich	50826

Database	Data ID
PubChem	16213695

M. W.

655.112741

CAS

465527-65-5

Similarity

N/A

ID: 139350

trihexyl(tetradecyl)phosphanium bis(2,4,4-trimethylpentyl)phosphinate

$$$$ Data

M. F.

C48H102O2P2

Suppliers	Catalog Number
Sigma Aldrich	28612

Database	Data ID
PubChem	16211839

M. W.

773.269802

CAS

465527-59-7

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