Chembase list of 866358 unique molecular structures

$$$$ Data

M. F.

Cl3H12O6Tm

Suppliers	Catalog Number
Sigma Aldrich	204668

Database	Data ID
PubChem	71311139

M. W.

383.38489

CAS

1331-74-4

Similarity

N/A

ID: 145052

ethyl 3-(2-fluorophenyl)-3-oxopropanoate

$$$$ Data

M. F.

C11H11FO3

Suppliers	Catalog Number
Sigma Aldrich	225134

Database	Data ID
PubChem	296342

M. W.

210.2016432

CAS

1479-24-9

Similarity

N/A

ID: 145053

trichloroscandium hydrate

$$$$ Data

M. F.

Cl3H2OSc

Suppliers	Catalog Number
Sigma Aldrich	307858 229849

Database	Data ID
PubChem	16211625

M. W.

169.33019

CAS

25813-71-2

Similarity

N/A

ID: 145054

(3Z)-4-(furan-2-yl)but-3-en-2-one

$$$$ Data

M. F.

C8H8O2

Suppliers	Catalog Number
Sigma Aldrich	233048

Database	Data ID
PubChem	1549522

M. W.

136.14792

CAS

108811-61-6

Similarity

N/A

ID: 145055

(1R)-1-phenylbutan-1-ol

$$$$ Data

M. F.

C10H14O

Suppliers	Catalog Number
Sigma Aldrich	317314

Database	Data ID
PubChem	5325938

M. W.

150.21756

CAS

22144-60-1

Similarity

N/A

ID: 145056

9-methyl-9H-carbazole

$$$$ Data

M. F.

C13H11N

Suppliers	Catalog Number
Sigma Aldrich	325325
A&J Pharmtech	AJA-O12020

Database	Data ID
PubChem	15142

M. W.

181.23314

CAS

1484-12-4

Similarity

N/A

ID: 145057

$$$$ Data

M. F.

C13H17N2O

Suppliers	Catalog Number
Sigma Aldrich	331171

Database	Data ID
PubChem	2723746

M. W.

217.28688

CAS

39753-69-0

Similarity

N/A

ID: 145058

1,3-dimethyl (1s,3s,5s,7s)-adamantane-1,3-dicarboxylate

$$$$ Data

M. F.

C14H20O4

Suppliers	Catalog Number
Sigma Aldrich	340839

Database	Data ID
PubChem	365223

M. W.

252.3062

CAS

1459-95-6

Similarity

N/A

ID: 145059

1-chloro-3,3-dimethylbutan-2-one

$$$$ Data

M. F.

C6H11ClO

Suppliers	Catalog Number
Sigma Aldrich	348139
Alfa Aesar	A16576

Database	Data ID
PubChem	83572

M. W.

134.60394

CAS

13547-70-1

Similarity

N/A

ID: 145060

didodecyldimethylazanium bromide

$$$$ Data

M. F.

C26H56BrN

Suppliers	Catalog Number
Sigma Aldrich	359025 36785
Alfa Aesar	B22839
Bide Pharmatech	BD124461

Database	Data ID
PubChem	18669

M. W.

462.63354

CAS

3282-73-3

Similarity

N/A

ID: 145061

tris(trimethylsilyl)amine

$$$$ Data

M. F.

C9H27NSi3

Suppliers	Catalog Number
Sigma Aldrich	360120

Database	Data ID
PubChem	74110

M. W.

233.57388

CAS

1586-73-8

Similarity

N/A

ID: 145062

1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydro...

$$$$ Data

M. F.

C10H13FN2O4

Suppliers	Catalog Number
Sigma Aldrich	361275

Database	Data ID
PubChem	33039

M. W.

244.2196232

CAS

25526-93-6

Similarity

N/A

ID: 145063

1,2-dioxa-3-nickelacyclopropane hydrate

$$$$ Data

M. F.

H2NiO3

Suppliers	Catalog Number
Sigma Aldrich	367192

Database	Data ID
PubChem	71311140

M. W.

108.70748

CAS

86676-91-7

Similarity

N/A

ID: 145064

(6S)-8-bromo-2,6-dimethyloct-2-ene

$$$$ Data

M. F.

C10H19Br

Suppliers	Catalog Number
Sigma Aldrich	377716

Database	Data ID
PubChem	10900106

M. W.

219.16186

CAS

143615-81-0

Similarity

N/A

ID: 145065

3,3-bis(4-hydroxy-3,5-diiodophenyl)-3H-2,1λ⁶-benzoxathiole-1,1-dione

$$$$ Data

M. F.

C19H10I4O5S

Suppliers	Catalog Number
Sigma Aldrich	230979
Alfa Aesar	B24236

Database	Data ID
PubChem	78158

M. W.

857.96258

CAS

4430-24-4

Similarity

N/A

ID: 145066

2-(3-chlorophenoxy)propanoic acid

$$$$ Data

M. F.

C9H9ClO3

Suppliers	Catalog Number
Sigma Aldrich	233013
Alfa Aesar	L08311
Bide Pharmatech	BD17271

Database	Data ID
PubChem	7542

M. W.

200.61896

CAS

101-10-0

Similarity

N/A

ID: 145067

λ²-cobalt(2+) ion hydrate carbonate

$$$$ Data

M. F.

CH2CoO4

Suppliers	Catalog Number
Sigma Aldrich	379956 202193

Database	Data ID
PubChem	16211458

M. W.

136.95738

CAS

57454-67-8

Similarity

N/A

ID: 145068

(1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 2-methylprop-2-enoate

$$$$ Data

M. F.

C14H22O2

Suppliers	Catalog Number
Sigma Aldrich	392111

Database	Data ID
PubChem	71311141

M. W.

222.32328

CAS

7534-94-3

Similarity

N/A

ID: 145069

4-methyl-2-[(3R,5S,7s)-adamantan-1-yl]phenol

$$$$ Data

M. F.

C17H22O

Suppliers	Catalog Number
Sigma Aldrich	394688

Database	Data ID
PubChem	617992

M. W.

242.35598

CAS

41031-50-9

Similarity

N/A

ID: 145070

5-({bis[(2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl)oxy]alumanyl}oxy)-2,2,6,6-tetra...

$$$$ Data

M. F.

C33H57AlO6

Suppliers	Catalog Number
Sigma Aldrich	397288

Database	Data ID
PubChem	71311142

M. W.

576.783618

CAS

14319-08-5

Similarity

N/A

ID: 145071

pyrazine-2,3-dicarbonitrile

$$$$ Data

M. F.

C6H2N4

Suppliers	Catalog Number
Sigma Aldrich	399620
A&J Pharmtech	AJA-O4099

Database	Data ID
PubChem	300514

M. W.

130.10688

CAS

13481-25-9

Similarity

N/A

ID: 145072

diiodobarium

$$$$ Data

M. F.

BaI2

Suppliers	Catalog Number
Sigma Aldrich	413615

Database	Data ID
PubChem	83684

M. W.

391.13594

CAS

13718-50-8

Similarity

N/A

ID: 145073

benzoic acid

$$$$ Data

M. F.

C7H6O2

Suppliers	Catalog Number
Sigma Aldrich	277746

Database	Data ID
PubChem	19759

M. W.

123.11399484

CAS

3880-99-7

Similarity

N/A

ID: 145074

bis(1-methyl-4-{tricyclo[9.4.0.0³,⁸]pentadeca-1(11),3,5,7,...

$$$$ Data

M. F.

C42H49ClN2O3

Suppliers	Catalog Number
Sigma Aldrich	279072

Database	Data ID
PubChem	71311143

M. W.

665.30306

CAS

41354-29-4

Similarity

N/A

ID: 145075

bis(propan-2-yl) methylboronate

$$$$ Data

M. F.

C7H17BO2

Suppliers	Catalog Number
Sigma Aldrich	283681

Database	Data ID
PubChem	3392711

M. W.

144.01968

CAS

86595-27-9

Similarity

N/A

ID: 145076

(2R,3S)-2,3-dimethyloxirane

$$$$ Data

M. F.

C4H8O

Suppliers	Catalog Number
Sigma Aldrich	294047
Alfa Aesar	L10320

Database	Data ID
PubChem	92162

M. W.

72.10572

CAS

1758-33-4

Similarity

N/A

ID: 145077

2H-1,3-benzodioxol-5-ylmethyl 2-methylpropanoate

$$$$ Data

M. F.

C12H14O4

Suppliers	Catalog Number
Sigma Aldrich	W291307
Alfa Aesar	B21321

Database	Data ID
PubChem	62580

M. W.

222.23716

CAS

5461-08-5

Similarity

N/A

ID: 145078

4-(2,6,6-trimethylcyclohex-1-en-1-yl)butan-2-one

$$$$ Data

M. F.

C13H22O

Suppliers	Catalog Number
Sigma Aldrich	W362603
InterBioScreen	STOCK1N-72264

Database	Data ID
PubChem	519382

M. W.

194.31318

CAS

17283-81-7

Similarity

N/A

ID: 145079

1-methoxy-2,4-dimethylbenzene

$$$$ Data

M. F.

C9H12O

Suppliers	Catalog Number
Sigma Aldrich	W382809 137472
Chemik	CHB85921

Database	Data ID
PubChem	81221

M. W.

136.19098

CAS

6738-23-4

Similarity

N/A

ID: 145080

bromo(4-chloro-2-methylphenyl)magnesium

$$$$ Data

M. F.

C7H6BrClMg

Suppliers	Catalog Number
Sigma Aldrich	562262

Database	Data ID
PubChem	16217189

M. W.

229.78454

CAS

480438-47-9

Similarity

N/A

ID: 145081

bromo(3,4-dichlorophenyl)magnesium

$$$$ Data

M. F.

C6H3BrCl2Mg

Suppliers	Catalog Number
Sigma Aldrich	562270

Database	Data ID
PubChem	11043147

M. W.

250.20302

CAS

79175-35-2

Similarity

N/A

ID: 145082

bromo(3,5-dichlorophenyl)magnesium

$$$$ Data

M. F.

C6H3BrCl2Mg

Suppliers	Catalog Number
Sigma Aldrich	562289

Database	Data ID
PubChem	13617820

M. W.

250.20302

CAS

82297-90-3

Similarity

N/A

ID: 145083

3-methyl-1-[(3-methylbutyl)sulfanyl]butane borane

$$$$ Data

M. F.

C10H25BS

Suppliers	Catalog Number
Sigma Aldrich	562785

Database	Data ID
PubChem	11424019

M. W.

188.1815

CAS

183118-10-7

Similarity

N/A

ID: 145084

potassium trifluoro(2-phenylethyl)boranuide

$$$$ Data

M. F.

C8H9BF3K

Suppliers	Catalog Number
Sigma Aldrich	563099
Alfa Aesar	H25930

Database	Data ID
PubChem	23697312

M. W.

212.0615696

CAS

329976-74-1

Similarity

N/A

ID: 145085

2,6-dimethoxy-4-methylphenol

$$$$ Data More

M. F.

C9H12O3

Suppliers	Catalog Number
Sigma Aldrich	531561 W370401
Alfa Aesar	B21801
Chemik	CHB83125

Database	Data ID
PubChem	240925

M. W.

168.18978

CAS

6638-05-7

Similarity

N/A

ID: 145086

(3R)-1-azabicyclo[2.2.2]octan-3-ol hydrochloride

$$$$ Data

M. F.

C7H14ClNO

Suppliers	Catalog Number
Sigma Aldrich	532908 55123

Database	Data ID
PubChem	16216954

M. W.

163.64516

CAS

42437-96-7

Similarity

N/A

ID: 145087

dimethyl[(1S)-1-phenylethyl]amine

$$$$ Data

M. F.

C10H15N

Suppliers	Catalog Number
Sigma Aldrich	242063 41387

Database	Data ID
PubChem	2724276

M. W.

149.2328

CAS

17279-31-1

Similarity

N/A

ID: 145088

(1R,5S)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-ol

$$$$ Data

M. F.

C10H18O2

Suppliers	Catalog Number
Sigma Aldrich	247774

Database	Data ID
PubChem	854499

M. W.

170.24872

CAS

42370-41-2

Similarity

N/A

ID: 145089

$$$$ Data

M. F.

C23H44NO4

Suppliers	Catalog Number
Sigma Aldrich	253626

Database	Data ID
PubChem	2724322

M. W.

398.59976

CAS

59719-53-8

Similarity

N/A

ID: 145090

2-bromo-1,2-diphenylethan-1-one

$$$$ Data

M. F.

C14H11BrO

Suppliers	Catalog Number
Sigma Aldrich	258156

Database	Data ID
PubChem	102630

M. W.

275.14054

CAS

1484-50-0

Similarity

N/A

ID: 145091

4-(triphenylmethyl)phenol

$$$$ Data

M. F.

C25H20O

Suppliers	Catalog Number
Sigma Aldrich	108545
Alfa Aesar	L06073
Bide Pharmatech	BD1710

Database	Data ID
PubChem	70422

M. W.

336.4257

CAS

978-86-9

Similarity

N/A

ID: 145092

sodium 2-[(4-hydroxy-3-methylphenyl)(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)...

$$$$ Data

M. F.

C21H17NaO5S

Suppliers	Catalog Number
Sigma Aldrich	114480 318841

Database	Data ID
PubChem	44630466

M. W.

404.41145

CAS

1733-12-6

Similarity

N/A

ID: 145093

tetrabutylazanium rheniumoylolate

$$$$ Data

M. F.

C16H36NO4Re

Suppliers	Catalog Number
Sigma Aldrich	250228 86907

Database	Data ID
PubChem	11123851

M. W.

492.66834

CAS

16385-59-4

Similarity

N/A

ID: 145094

$$$$ Data

M. F.

C22H42NO4

Suppliers	Catalog Number
Sigma Aldrich	253596

Database	Data ID
PubChem	2724321

M. W.

384.57318

CAS

53034-38-1

Similarity

N/A

ID: 145095

4-(chloromethyl)benzoyl chloride

$$$$ Data

M. F.

C8H6Cl2O

Suppliers	Catalog Number
Sigma Aldrich	270784
Chemik	CHB48708

Database	Data ID
PubChem	70136

M. W.

189.03864

CAS

876-08-4

Similarity

N/A

ID: 145096

diethyl(methyl)silane

$$$$ Data

M. F.

C5H14Si

Suppliers	Catalog Number
Sigma Aldrich	282588

Database	Data ID
PubChem	6327653

M. W.

102.25016

CAS

760-32-7

Similarity

N/A

ID: 145097

9H-fluoren-2-ol

$$$$ Data

M. F.

C13H10O

Suppliers	Catalog Number
Sigma Aldrich	299847
TRC	H942430

Database	Data ID
PubChem	75547

M. W.

182.2179

CAS

2443-58-5

Similarity

N/A

ID: 145098

(3-bromo-2,3,4,5-tetraphenylcyclopenta-1,4-dien-1-yl)benzene

$$$$ Data

M. F.

C35H25Br

Suppliers	Catalog Number
Sigma Aldrich	300969

Database	Data ID
PubChem	635002

M. W.

525.477

CAS

56849-84-4

Similarity

N/A

ID: 145099

bromomethyl acetate

$$$$ Data

M. F.

C3H5BrO2

Suppliers	Catalog Number
Sigma Aldrich	303208
TRC	B684930

Database	Data ID
PubChem	68536

M. W.

152.9746

CAS

590-97-6

Similarity

N/A

ID: 145100

dodecanedioyl dichloride

$$$$ Data

M. F.

C12H20Cl2O2

Suppliers	Catalog Number
Sigma Aldrich	306665

Database	Data ID
PubChem	2733242

M. W.

267.192

CAS

4834-98-4

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