Chembase list of 866358 unique molecular structures

$$$$ Data

M. F.

C6H13NO2

Suppliers	Catalog Number
Sigma Aldrich	512435

Database	Data ID
PubChem	4137580

M. W.

131.17292

CAS

39096-01-0

Similarity

N/A

ID: 145852

(2E)-3-(²H₅)phenyl(²H₂)prop-2-enoic ...

$$$$ Data

M. F.

C9H8O2

Suppliers	Catalog Number
Sigma Aldrich	513954

Database	Data ID
PubChem	16213746

M. W.

148.15862

CAS

308796-47-6

Similarity

N/A

ID: 145853

4-tert-butyl-2-(4-tert-butylpyridin-2-yl)pyridine

$$$$ Data

M. F.

C18H24N2

Suppliers	Catalog Number
Sigma Aldrich	515477
Bide Pharmatech	BD217706
A&J Pharmtech	AJA-O35471

Database	Data ID
PubChem	4249187

M. W.

268.39656

CAS

69641-93-6

Similarity

N/A

ID: 145854

bis(2-aminoethan-1-ol); 3-[(2-carboxyethyl)disulfanyl]propanoic acid

$$$$ Data

M. F.

C10H24N2O6S2

Suppliers	Catalog Number
Sigma Aldrich	516716

Database	Data ID
PubChem	71311192

M. W.

332.43736

CAS

119459-26-6

Similarity

N/A

ID: 145855

dibromomagnesium hexahydrate

$$$$ Data

M. F.

Br2H12MgO6

Suppliers	Catalog Number
Sigma Aldrich	216844 518220 63060

Database	Data ID
PubChem	16211022

M. W.

292.20468

CAS

13446-53-2

Similarity

N/A

ID: 145856

hexyl(2-{hexyl[2-(hexylamino)ethyl]amino}ethyl)amine

$$$$ Data

M. F.

C22H49N3

Suppliers	Catalog Number
Sigma Aldrich	521981

Database	Data ID
PubChem	4121730

M. W.

355.64456

CAS

250787-15-6

Similarity

N/A

ID: 145857

(4R,5R)-2-[(4R,5R)-4,5-bis(dimethylcarbamoyl)-1,3,2-dioxaborolan-2-yl]-4-N,4-N,5...

$$$$ Data

M. F.

C16H28B2N4O8

Suppliers	Catalog Number
Sigma Aldrich	527238

Database	Data ID
PubChem	16213844

M. W.

426.03752

CAS

480438-22-0

Similarity

N/A

ID: 145858

5-chlorofuran-2-carbaldehyde

$$$$ Data

M. F.

C5H3ClO2

Suppliers	Catalog Number
Sigma Aldrich	531456
Alfa Aesar	L19971
Enamine	EN300-18303

Database	Data ID
PubChem	2769630

M. W.

130.52912

CAS

21508-19-0

Similarity

N/A

ID: 145859

6-nitro-2,3-dihydro-1,3-benzoxazol-2-one

$$$$ Data More

M. F.

C7H4N2O4

Suppliers	Catalog Number
Sigma Aldrich	535605
Alfa Aesar	H27796
Enamine	EN300-53726

Database	Data ID
PubChem	78419

M. W.

180.11766

CAS

4694-91-1

Similarity

N/A

ID: 145860

ethyl 3,5-dihydroxybenzoate

$$$$ Data

M. F.

C9H10O4

Suppliers	Catalog Number
Sigma Aldrich	541087

Database	Data ID
PubChem	20098

M. W.

182.1733

CAS

4142-98-7

Similarity

N/A

ID: 145861

bis((2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid) trihydrate

$$$$ Data

M. F.

C20H32N2O11

Suppliers	Catalog Number
Sigma Aldrich	857416

Database	Data ID
PubChem	38852

M. W.

476.47488

CAS

41372-08-1

Similarity

N/A

ID: 145862

2,3-bis(bromomethyl)quinoxaline

$$$$ Data

M. F.

C10H8Br2N2

Suppliers	Catalog Number
Sigma Aldrich	B37159
Alfa Aesar	H58649

Database	Data ID
PubChem	18449

M. W.

315.99192

CAS

3138-86-1

Similarity

N/A

ID: 145863

3,3-dimethylbutanoyl chloride

$$$$ Data

M. F.

C6H11ClO

Suppliers	Catalog Number
Sigma Aldrich	B88802 19405
Alfa Aesar	A10162

Database	Data ID
PubChem	81514

M. W.

134.60394

CAS

7065-46-5

Similarity

N/A

ID: 145864

2-methoxy-1-phenylethan-1-one

$$$$ Data

M. F.

C9H10O2

Suppliers	Catalog Number
Sigma Aldrich	M9602

Database	Data ID
PubChem	77698

M. W.

150.1745

CAS

4079-52-1

Similarity

N/A

ID: 145865

1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea; bis(propanoic acid)

$$$$ Data

M. F.

C25H32N6O5

Suppliers	Catalog Number
Sigma Aldrich	214108 33441

Database	Data ID
PubChem	9983292

M. W.

496.55878

CAS

55750-06-6

Similarity

N/A

ID: 145866

$$$$ Data

M. F.

C4H11ClN

Suppliers	Catalog Number
Sigma Aldrich	216585 06461

Database	Data ID
PubChem	6379

M. W.

108.58984

CAS

9050-97-9

Similarity

N/A

ID: 145867

(dichloromethyl)trimethylsilane

$$$$ Data

M. F.

C4H10Cl2Si

Suppliers	Catalog Number
Sigma Aldrich	220140

Database	Data ID
PubChem	80026

M. W.

157.1137

CAS

5926-38-5

Similarity

N/A

ID: 145868

trimethyl(prop-2-en-1-yloxy)silane

$$$$ Data

M. F.

C6H14OSi

Suppliers	Catalog Number
Sigma Aldrich	226068

Database	Data ID
PubChem	87471

M. W.

130.26026

CAS

18146-00-4

Similarity

N/A

ID: 145869

dichloro(oxo)hafnium hydrate

$$$$

M. F.

Cl2H2HfO2

Suppliers	Catalog Number
Sigma Aldrich	229652

Database

Data ID

M. W.

283.41068

CAS

15461-28-6

Similarity

N/A

ID: 145870

isothiocyanatotrimethylsilane

$$$$ Data

M. F.

C4H9NSSi

Suppliers	Catalog Number
Sigma Aldrich	230766
Alfa Aesar	L03277

Database	Data ID
PubChem	75297

M. W.

131.27146

CAS

2290-65-5

Similarity

N/A

ID: 145871

2,4-dihydroxy-N-(2-hydroxyethyl)benzamide

$$$$ Data

M. F.

C9H11NO4

Suppliers	Catalog Number
Sigma Aldrich	232815

Database	Data ID
PubChem	90408

M. W.

197.18794

CAS

24207-41-8

Similarity

N/A

ID: 145872

trimethylsilyl 2-bromoacetate

$$$$ Data

M. F.

C5H11BrO2Si

Suppliers	Catalog Number
Sigma Aldrich	235113
Alfa Aesar	L00961

Database	Data ID
PubChem	87554

M. W.

211.12914

CAS

18291-80-0

Similarity

N/A

ID: 145873

[(3-methyl-2-oxopentanoyl)oxy]calcio 3-methyl-2-oxopentanoate dihydrate

$$$$ Data

M. F.

C12H22CaO8

Suppliers	Catalog Number
Sigma Aldrich	246468

Database	Data ID
PubChem	71311193

M. W.

334.37628

CAS

305808-15-5

Similarity

N/A

ID: 145874

(2R)-2-[(3,5-dinitrophenyl)formamido]-2-phenylacetic acid

$$$$ Data

M. F.

C15H11N3O7

Suppliers	Catalog Number
Sigma Aldrich	250031 42032

Database	Data ID
PubChem	126504

M. W.

345.26374

CAS

74927-72-3

Similarity

N/A

ID: 145875

4-(methylamino)butanoic acid hydrochloride

$$$$ Data

M. F.

C5H12ClNO2

Suppliers	Catalog Number
Sigma Aldrich	263710

Database	Data ID
PubChem	12626654

M. W.

153.60728

CAS

6976-17-6

Similarity

N/A

ID: 145876

2-[N-(2-{[(2-hydroxyphenyl)methylidene]amino}phenyl)carboximidoyl]phenol

$$$$ Data

M. F.

C20H16N2O2

Suppliers	Catalog Number
Sigma Aldrich	269492

Database	Data ID
PubChem	5839615

M. W.

316.35324

CAS

3946-91-6

Similarity

N/A

ID: 145877

oct-2-ynal

$$$$ Data

M. F.

C8H12O

Suppliers	Catalog Number
Sigma Aldrich	273643

Database	Data ID
PubChem	74610

M. W.

124.18028

CAS

1846-68-0

Similarity

N/A

ID: 145878

tripropylsilane

$$$$ Data

M. F.

C9H22Si

Suppliers	Catalog Number
Sigma Aldrich	277568 93270
Alfa Aesar	L04585

Database	Data ID
PubChem	6327709

M. W.

158.35648

CAS

998-29-8

Similarity

N/A

ID: 145879

1,1-dimethylselenourea

$$$$ Data

M. F.

C3H9N2Se

Suppliers	Catalog Number
Sigma Aldrich	278882

Database	Data ID
PubChem	6330374

M. W.

152.07696

CAS

5117-16-8

Similarity

N/A

ID: 145880

ethyl 2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetate

$$$$ Data

M. F.

C8H11N3O3S

Suppliers	Catalog Number
Sigma Aldrich	280151

Database	Data ID
PubChem	5371522

M. W.

229.25624

CAS

64485-88-7

Similarity

N/A

ID: 145881

bis(dichlororuthenium); hexakis(methanidylidyneoxidanium)

$$$$ Data

M. F.

C6Cl4O6Ru2

Suppliers	Catalog Number
Sigma Aldrich	288144

Database	Data ID
PubChem	10951331

M. W.

512.0126

CAS

22594-69-0

Similarity

N/A

ID: 145882

2-phenyl(1,2-¹³C₂)acetic acid

$$$$ Data

M. F.

C8H8O2

Suppliers	Catalog Number
Sigma Aldrich	293857

Database	Data ID
PubChem	12198010

M. W.

138.13322968

CAS

68661-16-5

Similarity

N/A

ID: 145883

N,N,2,2,6,6-hexamethylpiperidin-4-amine

$$$$ Data

M. F.

C11H24N2

Suppliers	Catalog Number
Sigma Aldrich	298573

Database	Data ID
PubChem	547352

M. W.

184.32166

CAS

32327-90-5

Similarity

N/A

ID: 145884

N-(4-methyl-1,3-thiazol-2-yl)acetamide

$$$$ Data

M. F.

C6H8N2OS

Suppliers	Catalog Number
Sigma Aldrich	301922
Bide Pharmatech	BD3710

Database	Data ID
PubChem	280907

M. W.

156.20552

CAS

7336-51-8

Similarity

N/A

ID: 145885

4,4,6-trimethyl-2-(prop-1-en-2-yl)-5,6-dihydro-4H-1,3-oxazine

$$$$ Data

M. F.

C10H17NO

Suppliers	Catalog Number
Sigma Aldrich	309907
InterBioScreen	STOCK1N-46254

Database	Data ID
PubChem	123484

M. W.

167.24808

CAS

39575-65-0

Similarity

N/A

ID: 145886

(²H₅)aniline

$$$$ Data

M. F.

C6H7N

Suppliers	Catalog Number
Sigma Aldrich	175706

Database	Data ID
PubChem	2733418

M. W.

93.12648

CAS

14545-23-4

Similarity

N/A

ID: 145887

2-methylpropyl 2-(2-methylpropoxy)-1,2-dihydroquinoline-1-carboxylate

$$$$ Data

M. F.

C18H25NO3

Suppliers	Catalog Number
Sigma Aldrich	178241 58625
Bide Pharmatech	BD41647
A&J Pharmtech	AJA-O2608

Database	Data ID
PubChem	100621

M. W.

303.396

CAS

38428-14-7

Similarity

N/A

ID: 145888

3-(4-aminophenyl)prop-2-enoic acid hydrochloride

$$$$ Data

M. F.

C9H10ClNO2

Suppliers	Catalog Number
Sigma Aldrich	A47109 09673

Database	Data ID
PubChem	6504402

M. W.

199.6342

CAS

54057-95-3

Similarity

N/A

ID: 145889

ethyl 2-isothiocyanatobenzoate

$$$$ Data

M. F.

C10H9NO2S

Suppliers	Catalog Number
Sigma Aldrich	474959
Alfa Aesar	L12569

Database	Data ID
PubChem	523235

M. W.

207.24896

CAS

99960-09-5

Similarity

N/A

ID: 145890

1-methyl-4-[3-(1-methylpiperidin-4-yl)propyl]piperidine

$$$$ Data

M. F.

C15H30N2

Suppliers	Catalog Number
Sigma Aldrich	192260
Alfa Aesar	H33798

Database	Data ID
PubChem	116563

M. W.

238.4121

CAS

64168-11-2

Similarity

N/A

ID: 145891

2-[3-(cyanomethyl)phenyl]acetonitrile

$$$$ Data

M. F.

C10H8N2

Suppliers	Catalog Number
Sigma Aldrich	P23709
Alfa Aesar	A15323
Bide Pharmatech	BD140562

Database	Data ID
PubChem	69375

M. W.

156.18392

CAS

626-22-2

Similarity

N/A

ID: 145892

bromo(2-cyanophenyl)zinc

$$$$ Data

M. F.

C7H4BrNZn

Suppliers	Catalog Number
Sigma Aldrich	520233

Database	Data ID
PubChem	4229823

M. W.

247.39736

CAS

131379-17-4

Similarity

N/A

ID: 145893

yttrium(3+) ion tris(3-butylcyclopenta-2,4-dien-1-ide)

$$$$ Data

M. F.

C27H39Y

Suppliers	Catalog Number
Sigma Aldrich	524522

Database	Data ID
PubChem	71311194

M. W.

452.50441

CAS

312739-77-8

Similarity

N/A

ID: 145894

(4-chloro-2-methoxyphenyl)methanol

$$$$ Data

M. F.

C8H9ClO2

Suppliers	Catalog Number
Sigma Aldrich	525715
Alfa Aesar	H27562

Database	Data ID
PubChem	3549393

M. W.

172.60886

CAS

55685-75-1

Similarity

N/A

ID: 145895

3-(4-methylphenoxy)propanenitrile

$$$$ Data

M. F.

C10H11NO

Suppliers	Catalog Number
Sigma Aldrich	535478

Database	Data ID
PubChem	2063533

M. W.

161.20044

CAS

25268-01-3

Similarity

N/A

ID: 145896

ethyldiphenylphosphane; silanone

$$$$ Data

M. F.

C14H17OPSi

Suppliers	Catalog Number
Sigma Aldrich	538019

Database	Data ID
PubChem	16217006

M. W.

260.343441

CAS

1173020-99-9

Similarity

N/A

ID: 145897

tert-butyl N-(1-benzylpiperidin-4-yl)carbamate

$$$$ Data

M. F.

C17H26N2O2

Suppliers	Catalog Number
Sigma Aldrich	540943
A&J Pharmtech	AJA-O34468

Database	Data ID
PubChem	4438618

M. W.

290.40054

CAS

73889-19-7

Similarity

N/A

ID: 145898

4-(4-cyanophenyl)benzonitrile

$$$$ Data

M. F.

C14H8N2

Suppliers	Catalog Number
Sigma Aldrich	544450
Alfa Aesar	L03450
A&J Pharmtech	AJA-O115

Database	Data ID
PubChem	15321

M. W.

204.22672

CAS

1591-30-6

Similarity

N/A

ID: 145899

2-amino-2,2-diphenylacetic acid

$$$$ Data

M. F.

C14H13NO2

Suppliers	Catalog Number
Sigma Aldrich	161918
Alfa Aesar	B22650

Database	Data ID
PubChem	18289

M. W.

227.25852

CAS

3060-50-2

Similarity

N/A

ID: 145900

N-{[(benzyloxy)carbonyl]imino}(benzyloxy)formamide

$$$$ Data More

M. F.

C16H14N2O4

Suppliers	Catalog Number
Sigma Aldrich	166804
Alfa Aesar	L19347
Enamine	EN300-97457

Database	Data ID
PubChem	5387121

M. W.

298.29336

CAS

2449-05-0

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