Chembase list of 866358 unique molecular structures

$$$$ Data

M. F.

C11H15BrO2

Suppliers	Catalog Number
Sigma Aldrich	478962
Alfa Aesar	B25163
Bide Pharmatech	BD20341

Database	Data ID
PubChem	688340

M. W.

259.1396

CAS

34421-94-8

Similarity

N/A

ID: 146152

dibromo(²H₈)butane

$$$$ Data

M. F.

C4H8Br2

Suppliers	Catalog Number
Sigma Aldrich	480444

Database	Data ID
PubChem	16213228

M. W.

215.91432

CAS

68375-92-8

Similarity

N/A

ID: 146153

methyl (2S,3R)-2,3-dihydroxy-3-phenylpropanoate

$$$$ Data

M. F.

C10H12O4

Suppliers	Catalog Number
Sigma Aldrich	482927

Database	Data ID
PubChem	9813033

M. W.

196.19988

CAS

124649-67-8

Similarity

N/A

ID: 146154

2,6-diamino(1,2-¹³C₂)hexanoic acid dihydrochlor...

$$$$ Data

M. F.

C6H16Cl2N2O2

Suppliers	Catalog Number
Sigma Aldrich	486582

Database	Data ID
PubChem	16213330

M. W.

221.09474968

CAS

286437-16-9

Similarity

N/A

ID: 146155

1,3-diethyl (1,3-¹³C₂)propanedioate

$$$$ Data

M. F.

C7H12O4

Suppliers	Catalog Number
Sigma Aldrich	488798

Database	Data ID
PubChem	12197544

M. W.

162.15308968

CAS

77386-82-4

Similarity

N/A

ID: 146156

(2R)-2-amino(1,2,3-¹³C₃)propanoic acid

$$$$ Data

M. F.

C3H7NO2

Suppliers	Catalog Number
Sigma Aldrich	492116

Database	Data ID
PubChem	16213543

M. W.

92.07114451

CAS

286460-72-8

Similarity

N/A

ID: 146157

$$$$ Data

M. F.

C9H9O3

Suppliers	Catalog Number
Sigma Aldrich	495662 516449 547506 (more...)

Database	Data ID
PubChem	69175

M. W.

165.16596

CAS

Similarity

N/A

ID: 146158

4,6-diaminobenzene-1,3-diol dihydrochloride

$$$$ Data

M. F.

C6H10Cl2N2O2

Suppliers	Catalog Number
Sigma Aldrich	498297

Database	Data ID
PubChem	2733648

M. W.

213.0618

CAS

16523-31-2

Similarity

N/A

ID: 146159

2-bromo-6-(6-bromopyridin-2-yl)pyridine

$$$$ Data

M. F.

C10H6Br2N2

Suppliers	Catalog Number
Sigma Aldrich	513881

Database	Data ID
PubChem	4407547

M. W.

313.97604

CAS

49669-22-9

Similarity

N/A

ID: 146160

bromo(4-cyanophenyl)zinc

$$$$ Data

M. F.

C7H4BrNZn

Suppliers	Catalog Number
Sigma Aldrich	520292

Database	Data ID
PubChem	5073750

M. W.

247.39736

CAS

131379-14-1

Similarity

N/A

ID: 146161

4-hydroxy-4-(2-methoxy-5-nitrophenyl)butan-2-one

$$$$ Data

M. F.

C11H13NO5

Suppliers	Catalog Number
Sigma Aldrich	521914

Database	Data ID
PubChem	4641694

M. W.

239.22462

CAS

206258-17-5

Similarity

N/A

ID: 146162

methyl 2-oxo-2-phenylacetate

$$$$ Data

M. F.

C9H8O3

Suppliers	Catalog Number
Sigma Aldrich	M30507 78620
Bide Pharmatech	BD18523
A&J Pharmtech	AJA-O784

Database	Data ID
PubChem	84835

M. W.

164.15802

CAS

15206-55-0

Similarity

N/A

ID: 146163

prop-2-en-1-yl 2-ethylbutanoate

$$$$ Data

M. F.

C9H16O2

Suppliers	Catalog Number
Sigma Aldrich	W202908

Database	Data ID
PubChem	61408

M. W.

156.22214

CAS

7493-69-8

Similarity

N/A

ID: 146164

furan-2-yl(methylsulfanyl)methanone

$$$$ Data

M. F.

C6H6O2S

Suppliers	Catalog Number
Sigma Aldrich	W331104

Database	Data ID
PubChem	61662

M. W.

142.17564

CAS

13679-61-3

Similarity

N/A

ID: 146165

2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl acetate

$$$$ Data

M. F.

C13H20O2

Suppliers	Catalog Number
Sigma Aldrich	W516309

Database	Data ID
PubChem	929336

M. W.

208.2967

CAS

35836-72-7

Similarity

N/A

ID: 146166

4-[bis(¹³C)methylamino]-1,5-dimethyl-2-phenyl-2,3-dihydro-...

$$$$ Data

M. F.

C13H17N3O

Suppliers	Catalog Number
Sigma Aldrich	487678

Database	Data ID
PubChem	16213358

M. W.

233.27888968

CAS

60433-90-1

Similarity

N/A

ID: 146167

(1-chloro-2-methylprop-1-en-1-yl)dimethylamine

$$$$ Data

M. F.

C6H12ClN

Suppliers	Catalog Number
Sigma Aldrich	498270
Chemik	CHO0265

Database	Data ID
PubChem	640792

M. W.

133.61918

CAS

26189-59-3

Similarity

N/A

ID: 146168

tripropyl borate

$$$$ Data

M. F.

C9H21BO3

Suppliers	Catalog Number
Sigma Aldrich	224928
Alfa Aesar	22974

Database	Data ID
PubChem	12711

M. W.

188.07224

CAS

688-71-1

Similarity

N/A

ID: 146169

2-methylpentanoic acid

$$$$ Data

M. F.

C6H12O2

Suppliers	Catalog Number
Sigma Aldrich	109878 W275409 69643
Alfa Aesar	A13873
Bide Pharmatech	BD23293

Database	Data ID
PubChem	7341

M. W.

116.15828

CAS

97-61-0

Similarity

N/A

ID: 146170

triphenyl({2-[(triphenylphosphaniumyl)methyl]phenyl}methyl)phosphanium dibromide

$$$$ Data

M. F.

C44H38Br2P2

Suppliers	Catalog Number
Sigma Aldrich	X1105
Alfa Aesar	L03103

Database	Data ID
PubChem	2753326

M. W.

788.528042

CAS

1519-46-6

Similarity

N/A

ID: 146171

(1r,4r)-4-methylcyclohexan-1-ol

$$$$ Data

M. F.

C7H14O

Suppliers	Catalog Number
Sigma Aldrich	104191
Alfa Aesar	B20054

Database	Data ID
PubChem	11524

M. W.

114.18546

CAS

7731-29-5

Similarity

N/A

ID: 146172

λ²-iron(2+) ion bis(3-methylcyclopenta-2,4-dien-1-ide)

$$$$ Data

M. F.

C12H14Fe

Suppliers	Catalog Number
Sigma Aldrich	109576
Alfa Aesar	A12175

Database	Data ID
PubChem	94200

M. W.

214.08456

CAS

1291-47-0

Similarity

N/A

ID: 146173

[(1S,2R)-2-isocyanatocyclopropyl]benzene

$$$$ Data

M. F.

C10H9NO

Suppliers	Catalog Number
Sigma Aldrich	134317

Database	Data ID
PubChem	255285

M. W.

159.18456

CAS

63009-74-5

Similarity

N/A

ID: 146174

4-phenyl-5-tetradecyl-1,3-thiazol-2-amine

$$$$ Data

M. F.

C23H36N2S

Suppliers	Catalog Number
Sigma Aldrich	141054

Database	Data ID
PubChem	73234

M. W.

372.61034

CAS

64415-14-1

Similarity

N/A

ID: 146175

triphenylsilanol

$$$$ Data

M. F.

C18H16OSi

Suppliers	Catalog Number
Sigma Aldrich	143723 56556
Alfa Aesar	A19284
Bide Pharmatech	BD155728

Database	Data ID
PubChem	69925

M. W.

276.40454

CAS

791-31-1

Similarity

N/A

ID: 146176

3,5-dichloro-2-hydroxybenzene-1-sulfonyl chloride

$$$$ Data

M. F.

C6H3Cl3O3S

Suppliers	Catalog Number
Sigma Aldrich	146110
Alfa Aesar	L12147

Database	Data ID
PubChem	90078

M. W.

261.51022

CAS

23378-88-3

Similarity

N/A

ID: 146177

cyclohepta-1,3-diene

$$$$ Data

M. F.

C7H10

Suppliers	Catalog Number
Sigma Aldrich	157996 28800

Database	Data ID
PubChem	19969

M. W.

94.1543

CAS

4054-38-0

Similarity

N/A

ID: 146178

2-[3,4-bis(benzyloxy)phenyl]ethan-1-amine hydrochloride

$$$$ Data

M. F.

C22H24ClNO2

Suppliers	Catalog Number
Sigma Aldrich	161896

Database	Data ID
PubChem	2723941

M. W.

369.88446

CAS

1699-56-5

Similarity

N/A

ID: 146179

4-(4-carboxybenzenesulfonyl)benzoic acid

$$$$ Data

M. F.

C14H10O6S

Suppliers	Catalog Number
Sigma Aldrich	163295

Database	Data ID
PubChem	224167

M. W.

306.2906

CAS

2449-35-6

Similarity

N/A

ID: 146180

2-acetylcyclopentan-1-one

$$$$ Data

M. F.

C7H10O2

Suppliers	Catalog Number
Sigma Aldrich	179779
Bide Pharmatech	BD69502

Database	Data ID
PubChem	98471

M. W.

126.1531

CAS

1670-46-8

Similarity

N/A

ID: 146181

1-(2-hydroxy-3,4,6-trimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one

$$$$ Data

M. F.

C18H18O6

Suppliers	Catalog Number
Sigma Aldrich	534137

Database	Data ID
PubChem	5375973

M. W.

330.33192

CAS

69616-74-6

Similarity

N/A

ID: 146182

5-(2-ethoxyphenyl)-1-methyl-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one

$$$$ Data

M. F.

C17H20N4O2

Suppliers	Catalog Number
Sigma Aldrich	535524
TRC	E892725

Database	Data ID
PubChem	899745

M. W.

312.3663

CAS

139756-21-1

Similarity

N/A

ID: 146183

ethyl (2R)-2-{4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy}propanoate

$$$$ Data

M. F.

C18H16ClNO5

Suppliers	Catalog Number
Sigma Aldrich	542776 36851

Database	Data ID
PubChem	91707

M. W.

361.77634

CAS

71283-80-2

Similarity

N/A

ID: 146184

1,4-bis(chloromethyl)-2-[(3,7-dimethyloctyl)oxy]-5-methoxybenzene

$$$$ Data

M. F.

C19H30Cl2O2

Suppliers	Catalog Number
Sigma Aldrich	546445

Database	Data ID
PubChem	5141695

M. W.

361.3463

CAS

174097-32-6

Similarity

N/A

ID: 146185

2,4,6-tri-tert-butylpyrimidine

$$$$ Data

M. F.

C16H28N2

Suppliers	Catalog Number
Sigma Aldrich	549967

Database	Data ID
PubChem	3440137

M. W.

248.40692

CAS

67490-21-5

Similarity

N/A

ID: 146186

(1S)-2-(tert-butylamino)-1-phenylethan-1-ol

$$$$ Data

M. F.

C12H19NO

Suppliers	Catalog Number
Sigma Aldrich	551961

Database	Data ID
PubChem	11535732

M. W.

193.28536

CAS

14467-32-4

Similarity

N/A

ID: 146187

tert-butyl N-(4-chlorophenyl)carbamate

$$$$ Data

M. F.

C11H14ClNO2

Suppliers	Catalog Number
Sigma Aldrich	554162
Bide Pharmatech	BD236557

Database	Data ID
PubChem	546372

M. W.

227.68736

CAS

18437-66-6

Similarity

N/A

ID: 146188

2-(phosphonooxy)prop-2-enoic acid tris(cyclohexanamine) hydrate

$$$$ Data

M. F.

C21H46N3O7P

Suppliers	Catalog Number
Sigma Aldrich	858587

Database	Data ID
PubChem	71311207

M. W.

483.579601

CAS

123334-13-4

Similarity

N/A

ID: 146189

1,1-dichloro-2,2-diethoxyethane

$$$$ Data

M. F.

C6H12Cl2O2

Suppliers	Catalog Number
Sigma Aldrich	D54206

Database	Data ID
PubChem	12080

M. W.

187.06428

CAS

619-33-0

Similarity

N/A

ID: 146190

3,5-bis(propan-2-yl)benzene-1,2-diol

$$$$ Data

M. F.

C12H18O2

Suppliers	Catalog Number
Sigma Aldrich	D125601

Database	Data ID
PubChem	75058

M. W.

194.27012

CAS

2138-49-0

Similarity

N/A

ID: 146191

4-methyl-1,3-dioxolane

$$$$ Data

M. F.

C4H8O2

Suppliers	Catalog Number
Sigma Aldrich	449512

Database	Data ID
PubChem	66119

M. W.

88.10512

CAS

1072-47-5

Similarity

N/A

ID: 146192

(4S)-5,5-dimethyl-4-(propan-2-yl)-1,3-oxazolidin-2-one

$$$$ Data

M. F.

C8H15NO2

Suppliers	Catalog Number
Sigma Aldrich	450677

Database	Data ID
PubChem	11105613

M. W.

157.2102

CAS

168297-86-7

Similarity

N/A

ID: 146193

2-(pyridin-3-yl)ethan-1-amine dihydrobromide

$$$$ Data

M. F.

C7H12Br2N2

Suppliers	Catalog Number
Sigma Aldrich	518115

Database	Data ID
PubChem	16213777

M. W.

283.99158

CAS

307496-23-7

Similarity

N/A

ID: 146194

4-tert-butyl-2,6-bis(4-tert-butylpyridin-2-yl)pyridine

$$$$ Data

M. F.

C27H35N3

Suppliers	Catalog Number
Sigma Aldrich	520268

Database	Data ID
PubChem	4229824

M. W.

401.5869

CAS

115091-29-7

Similarity

N/A

ID: 146195

3-ethenylbenzoic acid

$$$$ Data

M. F.

C9H8O2

Suppliers	Catalog Number
Sigma Aldrich	523089
Alfa Aesar	H32556

Database	Data ID
PubChem	4438231

M. W.

148.15862

CAS

28447-20-3

Similarity

N/A

ID: 146196

(5-bromo-2-chlorophenyl)methanol

$$$$ Data

M. F.

C7H6BrClO

Suppliers	Catalog Number
Sigma Aldrich	525723

Database	Data ID
PubChem	5074766

M. W.

221.47894

CAS

149965-40-2

Similarity

N/A

ID: 146197

$$$$ Data

M. F.

C17H14NO4

Suppliers	Catalog Number
Sigma Aldrich	531359

Database	Data ID
PubChem	93124

M. W.

296.29736

CAS

302912-51-2

Similarity

N/A

ID: 146198

1,5-dimethoxypentane

$$$$ Data

M. F.

C7H16O2

Suppliers	Catalog Number
Sigma Aldrich	544469

Database	Data ID
PubChem	8145

M. W.

132.20074

CAS

111-89-7

Similarity

N/A

ID: 146199

1,4-diethenylbenzene; 2-[(benzyloxy)methyl]oxirane; ethenylbenzene

$$$$ Data

M. F.

C28H30O2

Suppliers	Catalog Number
Sigma Aldrich	549924

Database	Data ID
PubChem	16213861

M. W.

398.5366

CAS

Similarity

N/A

ID: 146200

1-bromo-2,3,4-trimethoxybenzene

$$$$ Data

M. F.

C9H11BrO3

Suppliers	Catalog Number
Sigma Aldrich	554111

Database	Data ID
PubChem	256930

M. W.

247.08584

CAS

10385-36-1

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