Chembase list of 866358 unique molecular structures

1,4-diethenylbenzene ethenylbenzene [4-(benzyloxy)phenyl]methyl 2-cyanoacetate

$$$$ Data

M. F.

C35H33NO3

Suppliers	Catalog Number
Sigma Aldrich	537489

Database	Data ID
PubChem	16217000

M. W.

515.64142

CAS

Similarity

N/A

ID: 149402

2-[3-(acetylsulfanyl)propyl]-2,3-dihydro-1H-isoindole-1,3-dione

$$$$ Data

M. F.

C13H13NO3S

Suppliers	Catalog Number
Sigma Aldrich	545597

Database	Data ID
PubChem	5127795

M. W.

263.31222

CAS

221218-66-2

Similarity

N/A

ID: 149403

2H,5H,6H-[1,3]dithiolo[4,5-b][1,4]dithiin-2-one

$$$$ Data

M. F.

C5H4OS4

Suppliers	Catalog Number
Sigma Aldrich	533467

Database	Data ID
PubChem	610302

M. W.

208.34466

CAS

74962-29-1

Similarity

N/A

ID: 149404

1-isocyanopentane

$$$$ Data

M. F.

C6H11N

Suppliers	Catalog Number
Sigma Aldrich	536202

Database	Data ID
PubChem	2756567

M. W.

97.15824

CAS

18971-59-0

Similarity

N/A

ID: 149405

1-(5-fluoro-2-hydroxy-3-nitrophenyl)ethan-1-one

$$$$ Data

M. F.

C8H6FNO4

Suppliers	Catalog Number
Sigma Aldrich	543780

Database	Data ID
PubChem	2758984

M. W.

199.1359432

CAS

70978-39-1

Similarity

N/A

ID: 149406

6-(acetylsulfanyl)hexanoic acid

$$$$ Data

M. F.

C8H14O3S

Suppliers	Catalog Number
Sigma Aldrich	545554

Database	Data ID
PubChem	4604910

M. W.

190.25996

CAS

80441-57-2

Similarity

N/A

ID: 149407

4-(tert-butoxy)-4-oxobutanoic acid

$$$$ Data

M. F.

C8H14O4

Suppliers	Catalog Number
Sigma Aldrich	547352
Bide Pharmatech	BD140346

Database	Data ID
PubChem	4139107

M. W.

174.19436

CAS

15026-17-2

Similarity

N/A

ID: 149408

2-(pyridin-2-yl)pyridin-1-ium-1-olate

$$$$ Data

M. F.

C10H8N2O

Suppliers	Catalog Number
Sigma Aldrich	552933

Database	Data ID
PubChem	36463

M. W.

172.18332

CAS

33421-43-1

Similarity

N/A

ID: 149409

2,6-diamino-9,10-dihydroanthracene-9,10-dione

$$$$ Data

M. F.

C14H10N2O2

Suppliers	Catalog Number
Sigma Aldrich	D12007
Bide Pharmatech	BD17998
A&J Pharmtech	AJA-O5677

Database	Data ID
PubChem	8557

M. W.

238.2414

CAS

131-14-6

Similarity

N/A

ID: 149410

3-methylidenepentane

$$$$ Data

M. F.

C6H12

Suppliers	Catalog Number
Sigma Aldrich	E14705 03180
Alfa Aesar	L11553

Database	Data ID
PubChem	12970

M. W.

84.15948

CAS

760-21-4

Similarity

N/A

ID: 149411

1-ethylpiperidine

$$$$ Data

M. F.

C7H15N

Suppliers	Catalog Number
Sigma Aldrich	E45708 04740
Alfa Aesar	A16294

Database	Data ID
PubChem	13007

M. W.

113.2007

CAS

766-09-6

Similarity

N/A

ID: 149412

3,7-dimethyloct-6-en-1-yl 2-methylbut-2-enoate 3,7-dimethyloct-6-en-1-yl 2-methy...

$$$$ Data

M. F.

C30H52O4

Suppliers	Catalog Number
Sigma Aldrich	W500607

Database	Data ID
PubChem	71311410

M. W.

476.73148

CAS

255714-11-5

Similarity

N/A

ID: 149413

dichloro(ethenyl)methylsilane

$$$$ Data More

M. F.

C3H6Cl2Si

Suppliers	Catalog Number
Sigma Aldrich	104914 69680
Alfa Aesar	B23119
Enamine	EN300-95825

Database	Data ID
PubChem	31299

M. W.

141.07124

CAS

124-70-9

Similarity

N/A

ID: 149414

2,9-dimethyl-1,10-phenanthroline hydrate

$$$$ Data

M. F.

C14H14N2O

Suppliers	Catalog Number
Sigma Aldrich	121908 72080
A&J Pharmtech	AJA-O6195

Database	Data ID
PubChem	16211234

M. W.

226.27376

CAS

34302-69-7

Similarity

N/A

ID: 149415

decahydroquinoline

$$$$ Data

M. F.

C9H17N

Suppliers	Catalog Number
Sigma Aldrich	125741
Enamine	EN300-21215
A&J Pharmtech	AJA-O5500

Database	Data ID
PubChem	92911

M. W.

139.23798

CAS

2051-28-7

Similarity

N/A

ID: 149416

2-bromoethyl acetate

$$$$ Data

M. F.

C4H7BrO2

Suppliers	Catalog Number
Sigma Aldrich	137685 45857
Chemik	CHO0028

Database	Data ID
PubChem	13564

M. W.

167.00118

CAS

927-68-4

Similarity

N/A

ID: 149417

1-[(3R,5S,7s)-adamantan-1-yl]ethan-1-one

$$$$ Data

M. F.

C12H18O

Suppliers	Catalog Number
Sigma Aldrich	148237

Database	Data ID
PubChem	123126

M. W.

178.27072

CAS

1660-04-4

Similarity

N/A

ID: 149418

piperazine-1,4-dicarbaldehyde

$$$$ Data

M. F.

C6H10N2O2

Suppliers	Catalog Number
Sigma Aldrich	149772
Alfa Aesar	A18097

Database	Data ID
PubChem	77821

M. W.

142.1558

CAS

4164-39-0

Similarity

N/A

ID: 149419

4,9-dioxatricyclo[5.3.0.0²,⁶]decane-3,5,8,10-tetrone

$$$$ Data

M. F.

C8H4O6

Suppliers	Catalog Number
Sigma Aldrich	161330

Database	Data ID
PubChem	107280

M. W.

196.11376

CAS

4415-87-6

Similarity

N/A

ID: 149420

[3-(aminomethyl)cyclohexyl]methanamine

$$$$ Data

M. F.

C8H18N2

Suppliers	Catalog Number
Sigma Aldrich	180467
Bide Pharmatech	BD53828

Database	Data ID
PubChem	17406

M. W.

142.24192

CAS

2579-20-6

Similarity

N/A

ID: 149421

2-chloropyridin-1-ium-1-olate hydrochloride

$$$$ Data

M. F.

C5H5Cl2NO

Suppliers	Catalog Number
Sigma Aldrich	186570
Alfa Aesar	H27280

Database	Data ID
PubChem	88478

M. W.

166.0053

CAS

20295-64-1

Similarity

N/A

ID: 149422

2-[4-(3-carboxypropyl)benzoyl]benzoic acid

$$$$ Data

M. F.

C18H16O5

Suppliers	Catalog Number
Sigma Aldrich	192813

Database	Data ID
PubChem	3008366

M. W.

312.31664

CAS

80866-86-0

Similarity

N/A

ID: 149423

1-sodio-1H-imidazole

$$$$ Data

M. F.

C3H3N2Na

Suppliers	Catalog Number
Sigma Aldrich	197637

Database	Data ID
PubChem	4605971

M. W.

90.05909

CAS

5587-42-8

Similarity

N/A

ID: 149424

trichlorolanthanum hydrate

$$$$ Data

M. F.

Cl3H2LaO

Suppliers	Catalog Number
Sigma Aldrich	211605 61490

Database	Data ID
PubChem	16211539

M. W.

263.27978

CAS

20211-76-1

Similarity

N/A

ID: 149425

2-(benzylsulfanyl)-3-nitropyridine

$$$$ Data

M. F.

C12H10N2O2S

Suppliers	Catalog Number
Sigma Aldrich	431745

Database	Data ID
PubChem	507300

M. W.

246.285

CAS

69212-31-3

Similarity

N/A

ID: 149426

trimethyl[2-(trimethylsilyl)prop-2-en-1-yl]silane

$$$$ Data

M. F.

C9H22Si2

Suppliers	Catalog Number
Sigma Aldrich	434175

Database	Data ID
PubChem	530291

M. W.

186.44198

CAS

17891-65-5

Similarity

N/A

ID: 149427

(3-bromopropyl)trichlorosilane

$$$$ Data

M. F.

C3H6BrCl3Si

Suppliers	Catalog Number
Sigma Aldrich	437808

Database	Data ID
PubChem	83792

M. W.

256.42824

CAS

13883-39-1

Similarity

N/A

ID: 149428

(1S,2R,5S)-5-methyl-2-(prop-1-en-2-yl)cyclohexan-1-ol

$$$$ Data

M. F.

C10H18O

Suppliers	Catalog Number
Sigma Aldrich	439053 59765

Database	Data ID
PubChem	1268090

M. W.

154.24932

CAS

104870-56-6

Similarity

N/A

ID: 149429

(3R)-2,5-dioxooxolan-3-yl acetate

$$$$ Data

M. F.

C6H6O5

Suppliers	Catalog Number
Sigma Aldrich	441570
Alfa Aesar	44363
TRC	A185865 A185870

Database	Data ID
PubChem	9815264

M. W.

158.10884

CAS

59025-03-5

Similarity

N/A

ID: 149430

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

$$$$ Data

M. F.

C17H17NO3

Suppliers	Catalog Number
Sigma Aldrich	445185 47458

Database	Data ID
PubChem	2817739

M. W.

283.32178

CAS

105496-31-9

Similarity

N/A

ID: 149431

2-(4-methylbenzenesulfonyl)ethan-1-ol

$$$$ Data

M. F.

C9H12O3S

Suppliers	Catalog Number
Sigma Aldrich	446386 87968
Alfa Aesar	A18249

Database	Data ID
PubChem	89682

M. W.

200.25478

CAS

22381-54-0

Similarity

N/A

ID: 149432

tetrakis(propan-2-yloxy)germane

$$$$ Data

M. F.

C12H28GeO4

Suppliers	Catalog Number
Sigma Aldrich	447641
Alfa Aesar	42673

Database	Data ID
PubChem	16685043

M. W.

308.98832

CAS

21154-48-3

Similarity

N/A

ID: 149433

trioctylsilane

$$$$ Data

M. F.

C24H52Si

Suppliers	Catalog Number
Sigma Aldrich	448923

Database	Data ID
PubChem	6327367

M. W.

368.75518

CAS

18765-09-8

Similarity

N/A

ID: 149434

calciumdiol

$$$$ Data

M. F.

CaH2O2

Suppliers	Catalog Number
Sigma Aldrich	450146 21181 239232 (more...)

Database	Data ID
PubChem	14777

M. W.

74.09268

CAS

1305-62-0

Similarity

N/A

ID: 149435

(4-fluorophenyl)[4-(2-phenylethynyl)phenyl]methanone

$$$$ Data

M. F.

C21H13FO

Suppliers	Catalog Number
Sigma Aldrich	454168

Database	Data ID
PubChem	4095657

M. W.

300.3257232

CAS

153354-46-2

Similarity

N/A

ID: 149436

7-bromobicyclo[4.2.0]octa-1,3,5-triene

$$$$ Data

M. F.

C8H7Br

Suppliers	Catalog Number
Sigma Aldrich	469068

Database	Data ID
PubChem	568591

M. W.

183.04518

CAS

21120-91-2

Similarity

N/A

ID: 149437

iodylium bis(2,4,6-trimethylpyridine) hexafluoro-λ⁵-phosphanuide

$$$$ Data

M. F.

C16H23F6IN2P

Suppliers	Catalog Number
Sigma Aldrich	470562

Database	Data ID
PubChem	10918294

M. W.

515.2358702

CAS

113119-46-3

Similarity

N/A

ID: 149438

2-({3-[4-(2-{4-[3-(oxiran-2-ylmethoxy)propoxy]phenyl}propan-2-yl)phenoxy]propoxy...

$$$$ Data

M. F.

C27H36O6

Suppliers	Catalog Number
Sigma Aldrich	475750

Database	Data ID
PubChem	4078841

M. W.

456.57114

CAS

106100-55-4

Similarity

N/A

ID: 149439

(2R)-2-undecyloxirane

$$$$ Data

M. F.

C13H26O

Suppliers	Catalog Number
Sigma Aldrich	477168

Database	Data ID
PubChem	11264083

M. W.

198.34494

CAS

59829-81-1

Similarity

N/A

ID: 149440

2-chloro-1-isocyanato-4-nitrobenzene

$$$$ Data

M. F.

C7H3ClN2O3

Suppliers	Catalog Number
Sigma Aldrich	478369
Alfa Aesar	L12685

Database	Data ID
PubChem	4614221

M. W.

198.56332

CAS

40397-95-3

Similarity

N/A

ID: 149441

2-hydroxyacetic acid; 4-tert-butylphenol; ethane-1,2-diol

$$$$ Data

M. F.

C14H24O6

Suppliers	Catalog Number
Sigma Aldrich	463299

Database	Data ID
PubChem	16213063

M. W.

288.33676

CAS

104909-82-2

Similarity

N/A

ID: 149442

chloro(pentyl)magnesium

$$$$ Data

M. F.

C5H11ClMg

Suppliers	Catalog Number
Sigma Aldrich	469033

Database	Data ID
PubChem	10953547

M. W.

130.89884

CAS

6393-56-2

Similarity

N/A

ID: 149443

1,3-bis(oxiran-2-ylmethoxy)propan-2-ol; 2,3-bis(oxiran-2-ylmethoxy)propan-1-ol

$$$$ Data

M. F.

C18H32O10

Suppliers	Catalog Number
Sigma Aldrich	475734

Database	Data ID
PubChem	71311412

M. W.

408.44068

CAS

27043-36-3

Similarity

N/A

ID: 149444

2-isocyanato-1-methyl-4-nitrobenzene

$$$$ Data

M. F.

C8H6N2O3

Suppliers	Catalog Number
Sigma Aldrich	478342
Alfa Aesar	L10850

Database	Data ID
PubChem	292609

M. W.

178.14484

CAS

13471-68-6

Similarity

N/A

ID: 149445

(2R,3S,4R,5R,6S)-3,4,5-tris(benzyloxy)-2-(ethylsulfanyl)-6-methyloxane

$$$$ Data

M. F.

C29H34O4S

Suppliers	Catalog Number
Sigma Aldrich	484849

Database	Data ID
PubChem	10896107

M. W.

478.64286

CAS

99409-34-4

Similarity

N/A

ID: 149446

1-bromo(2-¹³C)ethane

$$$$ Data

M. F.

C2H5Br

Suppliers	Catalog Number
Sigma Aldrich	488267

Database	Data ID
PubChem	16213389

M. W.

109.95775484

CAS

117890-45-6

Similarity

N/A

ID: 149447

2-[(2-{bis[carboxy(²H₂)methyl]amino}(²H₄

$$$$ Data

M. F.

C10H16N2O8

Suppliers	Catalog Number
Sigma Aldrich	489379

Database	Data ID
PubChem	16213435

M. W.

292.24264

CAS

203806-08-0

Similarity

N/A

ID: 149448

(¹³C₂)oxalic acid dihydrate

$$$$ Data

M. F.

C2H6O6

Suppliers	Catalog Number
Sigma Aldrich	490466

Database	Data ID
PubChem	16213469

M. W.

128.05074968

CAS

286367-59-7

Similarity

N/A

ID: 149449

bromo(butyl)zinc

$$$$ Data

M. F.

C4H9BrZn

Suppliers	Catalog Number
Sigma Aldrich	497746

Database	Data ID
PubChem	5225082

M. W.

202.39826

CAS

92273-73-9

Similarity

N/A

ID: 149450

6-(bromozincio)-2,2-dimethylhexanenitrile

$$$$ Data

M. F.

C8H14BrNZn

Suppliers	Catalog Number
Sigma Aldrich	498920

Database	Data ID
PubChem	3573561

M. W.

269.48746

CAS

312693-22-4

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