Chembase list of 866358 unique molecular structures

1-ethenyl-3,5,7,9,11,13,15-heptakis(2-methylpropyl)pentacyclo[9.5.1.1³

$$$$ Data

M. F.

C30H66O12Si8

Suppliers	Catalog Number
Sigma Aldrich	560367

Database	Data ID
PubChem	5159031

M. W.

843.52184

CAS

444315-18-8

Similarity

N/A

ID: 151752

$$$$ Data

M. F.

C11H13O3S

Suppliers	Catalog Number
Sigma Aldrich	564737

Database	Data ID
PubChem	5141696

M. W.

225.28412

CAS

Similarity

N/A

ID: 151753

2-bromo-4-isocyanato-1,3,5-trimethylbenzene

$$$$ Data

M. F.

C10H10BrNO

Suppliers	Catalog Number
Sigma Aldrich	568945

Database	Data ID
PubChem	4459710

M. W.

240.0965

CAS

480439-19-8

Similarity

N/A

ID: 151754

2-(bromomagnesio)-5-chlorothiophene

$$$$ Data

M. F.

C4H2BrClMgS

Suppliers	Catalog Number
Sigma Aldrich	563803

Database	Data ID
PubChem	12345883

M. W.

221.78568

CAS

111762-30-2

Similarity

N/A

ID: 151755

1-chloro-2-isocyanato-3,5-dimethylbenzene

$$$$ Data

M. F.

C9H8ClNO

Suppliers	Catalog Number
Sigma Aldrich	568953

Database	Data ID
PubChem	4380229

M. W.

181.61892

CAS

124421-12-1

Similarity

N/A

ID: 151756

chloro[(3,5-dimethoxyphenyl)methyl]magnesium

$$$$ Data

M. F.

C9H11ClMgO2

Suppliers	Catalog Number
Sigma Aldrich	563811

Database	Data ID
PubChem	12878384

M. W.

210.94044

CAS

135808-66-1

Similarity

N/A

ID: 151757

3-[heptakis(2-methylpropyl)pentacyclo[9.5.1.1³,⁹.1⁵

$$$$ Data

M. F.

C31H70O12SSi8

Suppliers	Catalog Number
Sigma Aldrich	560375

Database	Data ID
PubChem	4281351

M. W.

891.6293

CAS

480438-85-5

Similarity

N/A

ID: 151758

phosphanethione 9H-fluoren-9-ylmethyl N-[2-(ethylcarbamoyl)-1-(2-nitrophenyl)eth...

$$$$ Data

M. F.

C26H27N3O5PS

Suppliers	Catalog Number
Sigma Aldrich	564745

Database	Data ID
PubChem	16217209

M. W.

524.548441

CAS

Similarity

N/A

ID: 151759

$$$$ Data

M. F.

C13H12N

Suppliers	Catalog Number
Sigma Aldrich	564761

Database	Data ID
PubChem	66028

M. W.

182.24108

CAS

Similarity

N/A

ID: 151760

octakis[2-(trichlorosilyl)ethyl]pentacyclo[9.5.1.1³,⁹.1

$$$$ Data

M. F.

C16H32Cl24O12Si16

Suppliers	Catalog Number
Sigma Aldrich	560588

Database	Data ID
PubChem	3267238

M. W.

1716.65808

CAS

214675-88-4

Similarity

N/A

ID: 151761

2-bromo-1-isocyanato-4-methylbenzene

$$$$ Data

M. F.

C8H6BrNO

Suppliers	Catalog Number
Sigma Aldrich	569003

Database	Data ID
PubChem	5159378

M. W.

212.04334

CAS

71189-13-4

Similarity

N/A

ID: 151762

1-bromo-4-isocyanatonaphthalene

$$$$ Data

M. F.

C11H6BrNO

Suppliers	Catalog Number
Sigma Aldrich	569011

Database	Data ID
PubChem	4377707

M. W.

248.07544

CAS

1591-96-4

Similarity

N/A

ID: 151763

$$$$ Data

M. F.

C6H5O

Suppliers	Catalog Number
Sigma Aldrich	564796
Alfa Aesar	L19594

Database	Data ID
PubChem	996

M. W.

93.1033

CAS

Similarity

N/A

ID: 151764

2-isocyanato-1-methoxy-4-phenylbenzene

$$$$ Data

M. F.

C14H11NO2

Suppliers	Catalog Number
Sigma Aldrich	569038

Database	Data ID
PubChem	3530992

M. W.

225.24264

CAS

480439-22-3

Similarity

N/A

ID: 151765

bis(2H-inden-2-ide); dichlorohafniumbis(ylium)

$$$$

M. F.

C18H14Cl2Hf

Suppliers	Catalog Number
Sigma Aldrich	566101

Database

Data ID

M. W.

479.69976

CAS

49596-05-6

Similarity

N/A

ID: 151766

2H-inden-2-ide; trichlorohafniumylium

$$$$

M. F.

C9H7Cl3Hf

Suppliers	Catalog Number
Sigma Aldrich	566128

Database

Data ID

M. W.

400.00088

CAS

336102-54-6

Similarity

N/A

ID: 151767

1-bromo-3,5-dimethoxybenzene

$$$$ Data More

M. F.

C8H9BrO2

Suppliers	Catalog Number
Sigma Aldrich	569313
Enamine	EN300-101669
Bide Pharmatech	BD41439

Database	Data ID
PubChem	639187

M. W.

217.05986

CAS

20469-65-2

Similarity

N/A

ID: 151768

2,6-dichloro-3-hydroxy-4-methoxybenzaldehyde

$$$$ Data

M. F.

C8H6Cl2O3

Suppliers	Catalog Number
Sigma Aldrich	569380

Database	Data ID
PubChem	1268288

M. W.

221.03744

CAS

160431-96-9

Similarity

N/A

ID: 151769

3-chloro-4,5-dimethoxybenzaldehyde

$$$$ Data

M. F.

C9H9ClO3

Suppliers	Catalog Number
Sigma Aldrich	569399
ChemBridge	4004191
Enamine	EN300-07788

Database	Data ID
PubChem	240052

M. W.

200.61896

CAS

18268-68-3

Similarity

N/A

ID: 151770

2,6-dichloro-3,4-dimethoxybenzaldehyde

$$$$ Data

M. F.

C9H8Cl2O3

Suppliers	Catalog Number
Sigma Aldrich	569402

Database	Data ID
PubChem	16217243

M. W.

235.06402

CAS

480439-30-3

Similarity

N/A

ID: 151771

5-chloro-2-hydroxy-3-methoxybenzaldehyde

$$$$ Data

M. F.

C8H7ClO3

Suppliers	Catalog Number
Sigma Aldrich	569410
A&J Pharmtech	AJA-O15893

Database	Data ID
PubChem	5151086

M. W.

186.59238

CAS

7740-05-8

Similarity

N/A

ID: 151772

4-phenylthiophene-2-carbaldehyde

$$$$ Data

M. F.

C11H8OS

Suppliers	Catalog Number
Sigma Aldrich	569526
Enamine	EN300-50982

Database	Data ID
PubChem	5009467

M. W.

188.24562

CAS

26170-87-6

Similarity

N/A

ID: 151773

2H-inden-2-ide; trichlorozirconiumylium

$$$$

M. F.

C9H7Cl3Zr

Suppliers	Catalog Number
Sigma Aldrich	566187

Database

Data ID

M. W.

312.73488

CAS

82161-76-0

Similarity

N/A

ID: 151774

1-isothiocyanato-4-[(4-isothiocyanatophenyl)methyl]benzene

$$$$ Data

M. F.

C15H10N2S2

Suppliers	Catalog Number
Sigma Aldrich	569127

Database	Data ID
PubChem	2758387

M. W.

282.3833

CAS

2798-05-2

Similarity

N/A

ID: 151775

tris(quinolin-8-yl) phosphate

$$$$ Data

M. F.

C27H18N3O4P

Suppliers	Catalog Number
Sigma Aldrich	91055

Database	Data ID
PubChem	103632

M. W.

479.423281

CAS

52429-99-9

Similarity

N/A

ID: 151776

sodium 4-ethenylbenzene-1-sulfonate

$$$$ Data

M. F.

C8H7NaO3S

Suppliers	Catalog Number
Sigma Aldrich	94904
Alfa Aesar	41690 L11685 41688

Database	Data ID
PubChem	3571582

M. W.

206.19415

CAS

25704-18-1

Similarity

N/A

ID: 151777

(2R)-2-{[(benzyloxy)carbonyl]amino}-6-{[(tert-butoxy)carbonyl]amino}hexanoic aci...

$$$$ Data

M. F.

C19H28N2O6

Suppliers	Catalog Number
Sigma Aldrich	C0533 96019

Database	Data ID
PubChem	7269420

M. W.

380.43542

CAS

66845-42-9

Similarity

N/A

ID: 151778

2-[(2S)-2-amino-3-phenylpropanamido]acetic acid hydrate

$$$$ Data

M. F.

C11H16N2O4

Suppliers	Catalog Number
Sigma Aldrich	78110

Database	Data ID
PubChem	51063237

M. W.

240.25574

CAS

721-90-4

Similarity

N/A

ID: 151779

5-(4-chlorophenyl)cyclohexane-1,3-dione

$$$$ Data

M. F.

C12H11ClO2

Suppliers	Catalog Number
Sigma Aldrich	539783

Database	Data ID
PubChem	729501

M. W.

222.66754

CAS

27463-38-3

Similarity

N/A

ID: 151780

methyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-{1-[(3-methyl-4-nitrophenyl)methy...

$$$$ Data

M. F.

C20H26N4O6

Suppliers	Catalog Number
Sigma Aldrich	550582

Database	Data ID
PubChem	16217089

M. W.

418.44364

CAS

114787-83-6

Similarity

N/A

ID: 151781

(2S)-2-amino-4-methyl-1,1-diphenylpentan-1-ol

$$$$ Data

M. F.

C18H23NO

Suppliers	Catalog Number
Sigma Aldrich	554561

Database	Data ID
PubChem	10945486

M. W.

269.38132

CAS

78603-97-1

Similarity

N/A

ID: 151782

1,1-dichlorosiletane

$$$$ Data

M. F.

C3H6Cl2Si

Suppliers	Catalog Number
Sigma Aldrich	411094

Database	Data ID
PubChem	75373

M. W.

141.07124

CAS

2351-33-9

Similarity

N/A

ID: 151783

hexadecasodium 3-{[2-(3-{[2-({2-[bis(2-carboxylatoethyl)amino]ethyl}carbamoyl)et...

$$$$ Data

M. F.

C110H176N26Na16O44

Suppliers	Catalog Number
Sigma Aldrich	412392

Database	Data ID
PubChem	71311530

M. W.

2934.55856

CAS

202009-64-1

Similarity

N/A

ID: 151784

(1R)-2-chloro-2-oxo-1-phenylethyl formate

$$$$ Data

M. F.

C9H7ClO3

Suppliers	Catalog Number
Sigma Aldrich	479284
Bide Pharmatech	BD20012

Database	Data ID
PubChem	11830408

M. W.

198.60308

CAS

29169-64-0

Similarity

N/A

ID: 151785

{[(4aR,8R,8aR)-2-(4-methoxyphenyl)-2H,4H,4aH,8H,8aH-pyrano[3,2-d][1,3]dioxin-8-y...

$$$$ Data

M. F.

C20H30O5Si

Suppliers	Catalog Number
Sigma Aldrich	483109

Database	Data ID
PubChem	71311532

M. W.

378.5347

CAS

Similarity

N/A

ID: 151786

(2S)-2-{[(tert-butoxy)carbonyl]amino}(1-¹³C)propanoic acid

$$$$ Data

M. F.

C8H15NO4

Suppliers	Catalog Number
Sigma Aldrich	486760

Database	Data ID
PubChem	16213339

M. W.

190.20165484

CAS

201740-78-5

Similarity

N/A

ID: 151787

ethane(¹⁵N)nitrile

$$$$ Data

M. F.

C2H3N

Suppliers	Catalog Number
Sigma Aldrich	487864

Database	Data ID
PubChem	16213367

M. W.

42.0453289

CAS

14149-39-4

Similarity

N/A

ID: 151788

1-(²H₃)methyl-5-(pyridin-3-yl)pyrrolidin-2-one

$$$$ Data

M. F.

C10H12N2O

Suppliers	Catalog Number
Sigma Aldrich	488976
TRC	C725002 C725005

Database	Data ID
PubChem	16213423

M. W.

176.21508

CAS

110952-70-0

Similarity

N/A

ID: 151789

(1S,10R,11S,14S,15S)-15-methyl(13,13,14-²H₃)tetracyclo[8.7...

$$$$ Data

M. F.

C18H24O2

Suppliers	Catalog Number
Sigma Aldrich	491187
TRC	E888002

Database	Data ID
PubChem	16213507

M. W.

272.38196

CAS

79037-37-9

Similarity

N/A

ID: 151790

5-methoxy-4-methyl-1H-indole

$$$$ Data

M. F.

C10H11NO

Suppliers	Catalog Number
Sigma Aldrich	497231
A&J Pharmtech	AJA-O760

Database	Data ID
PubChem	3296242

M. W.

161.20044

CAS

302912-21-6

Similarity

N/A

ID: 151791

ethyl 4-(bromozincio)butanoate

$$$$ Data

M. F.

C6H11BrO2Zn

Suppliers	Catalog Number
Sigma Aldrich	498491

Database	Data ID
PubChem	4390801

M. W.

260.43434

CAS

131379-39-0

Similarity

N/A

ID: 151792

(2-chlorophenyl)(iodo)zinc

$$$$ Data

M. F.

C6H4ClIZn

Suppliers	Catalog Number
Sigma Aldrich	499803
Alfa Aesar	H58383

Database	Data ID
PubChem	4185004

M. W.

303.83343

CAS

148651-35-8

Similarity

N/A

ID: 151793

bis(3-butylcyclopenta-2,4-dien-1-ide); dibromotungstenbis(ylium)

$$$$

M. F.

C18H26Br2W

Suppliers	Catalog Number
Sigma Aldrich	512583

Database

Data ID

M. W.

586.04704

CAS

90023-17-9

Similarity

N/A

ID: 151794

tert-butyl 3-phenylprop-2-enoate

$$$$ Data

M. F.

C13H16O2

Suppliers	Catalog Number
Sigma Aldrich	527432

Database	Data ID
PubChem	5385500

M. W.

204.26494

CAS

7042-36-6

Similarity

N/A

ID: 151795

[2-(4-ethylphenyl)ethynyl]trimethylsilane

$$$$ Data

M. F.

C13H18Si

Suppliers	Catalog Number
Sigma Aldrich	563455

Database	Data ID
PubChem	11298629

M. W.

202.36752

CAS

393857-27-7

Similarity

N/A

ID: 151796

3-chloro-4-ethoxybenzoic acid

$$$$ Data

M. F.

C9H9ClO3

Suppliers	Catalog Number
Sigma Aldrich	568341
ChemBridge	6009352

Database	Data ID
PubChem	720989

M. W.

200.61896

CAS

213598-15-3

Similarity

N/A

ID: 151797

4,8-dichloroquinoline

$$$$ Data

M. F.

C9H5Cl2N

Suppliers	Catalog Number
Sigma Aldrich	568392

Database	Data ID
PubChem	88973

M. W.

198.0487

CAS

21617-12-9

Similarity

N/A

ID: 151798

1-bromo-4-(1,1-diethoxyethyl)benzene

$$$$ Data

M. F.

C12H17BrO2

Suppliers	Catalog Number
Sigma Aldrich	568597

Database	Data ID
PubChem	15322916

M. W.

273.16618

CAS

61390-40-7

Similarity

N/A

ID: 151799

[2-(4-fluorophenyl)ethynyl]trimethylsilane

$$$$ Data

M. F.

C11H13FSi

Suppliers	Catalog Number
Sigma Aldrich	563463
Enamine	EN300-44960

Database	Data ID
PubChem	5102724

M. W.

192.3048232

CAS

130995-12-9

Similarity

N/A

ID: 151800

[2-(2,4-difluorophenyl)ethynyl]trimethylsilane

$$$$ Data

M. F.

C11H12F2Si

Suppliers	Catalog Number
Sigma Aldrich	563471

Database	Data ID
PubChem	4182594

M. W.

210.2952864

CAS

480438-92-4

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