Chembase list of 866358 unique molecular structures

$$$$ Data

M. F.

C7H5BrO

Suppliers	Catalog Number
Sigma Aldrich	139726 12929
MP Biomedicals	05209639
Bide Pharmatech	BD115935

Database	Data ID
PubChem	12056

M. W.

185.018

CAS

618-32-6

Similarity

N/A

ID: 109052

4-(chlorodimethylsilyl)butanenitrile

$$$$ Data

M. F.

C6H12ClNSi

Suppliers	Catalog Number
Sigma Aldrich	28555
MP Biomedicals	05209640
Alfa Aesar	L03607

Database	Data ID
PubChem	87478

M. W.

161.70468

CAS

18156-15-5

Similarity

N/A

ID: 109053

dodecane-1-thiol

$$$$ Data

M. F.

C12H26S

Suppliers	Catalog Number
Sigma Aldrich	471364 44130 62592
MP Biomedicals	05209642 05211718
Alfa Aesar	A12741

Database	Data ID
PubChem	8195

M. W.

202.39984

CAS

112-55-0

Similarity

N/A

ID: 109054

dodecyl 2-sulfanylacetate

$$$$ Data

M. F.

C14H28O2S

Suppliers	Catalog Number
MP Biomedicals	05209643

Database	Data ID
PubChem	19546

M. W.

260.43592

CAS

3746-39-2

Similarity

N/A

ID: 109055

dibismuth(3+) ion tris(oxozirconiumbis(olate))

$$$$ Data

M. F.

Bi2O9Zr3

Suppliers	Catalog Number
Sigma Aldrich	403660
MP Biomedicals	05209646

Database	Data ID
PubChem	71299767

M. W.

835.6274

CAS

37306-42-6

Similarity

N/A

ID: 109056

4-(methoxydimethylsilyl)butanenitrile

$$$$ Data

M. F.

C7H15NOSi

Suppliers	Catalog Number
MP Biomedicals	05209648

Database	Data ID
PubChem	2733755

M. W.

157.2856

CAS

143203-47-8

Similarity

N/A

ID: 109057

4-methyl-2-(phenylformamido)pentanoic acid

$$$$ Data More

M. F.

C13H17NO3

Suppliers	Catalog Number
Sigma Aldrich	B1504
MP Biomedicals	05209652
InterBioScreen	STOCK1N-05115

Database	Data ID
PubChem	294887

M. W.

235.27898

CAS

17966-67-5

Similarity

N/A

ID: 109058

dodecyl 4-hydroxybenzoate

$$$$ Data

M. F.

C19H30O3

Suppliers	Catalog Number
MP Biomedicals	05209655
Alfa Aesar	L06292

Database	Data ID
PubChem	17569

M. W.

306.4397

CAS

2664-60-0

Similarity

N/A

ID: 109059

(2S)-5-carbamimidamido-2-(phenylformamido)pentanamide hydrate hydrochloride

$$$$ Data

M. F.

C13H22ClN5O3

Suppliers	Catalog Number
MP Biomedicals	05209668

Database	Data ID
PubChem	2724353

M. W.

331.79848

CAS

965-03-7

Similarity

N/A

ID: 109060

ethyl 2-bromoheptanoate

$$$$ Data

M. F.

C9H17BrO2

Suppliers	Catalog Number
Sigma Aldrich	280321
MP Biomedicals	05209670

Database	Data ID
PubChem	95333

M. W.

237.13408

CAS

5333-88-0

Similarity

N/A

ID: 109061

tetradecanedioic acid

$$$$ Data More

M. F.

C14H26O4

Suppliers	Catalog Number
Sigma Aldrich	D221201 87150
MP Biomedicals	05209674
Enamine	EN300-123432

Database	Data ID
PubChem	13185

M. W.

258.35384

CAS

821-38-5

Similarity

N/A

ID: 109062

acetic acid; dodecan-1-amine

$$$$ Data

M. F.

C14H31NO2

Suppliers	Catalog Number
MP Biomedicals	05209677

Database	Data ID
PubChem	263045

M. W.

245.40144

CAS

2016-56-0

Similarity

N/A

ID: 109063

2-(ethylamino)-4-methylbenzene-1-sulfinic acid

$$$$ Data

M. F.

C9H13NO2S

Suppliers	Catalog Number
MP Biomedicals	05209680

Database	Data ID
PubChem	25021656

M. W.

199.27002

CAS

Similarity

N/A

ID: 109064

3-ethoxyphenol

$$$$ Data

M. F.

C8H10O2

Suppliers	Catalog Number
MP Biomedicals	05209692
Alfa Aesar	B24266
Chemik	CHB83154

Database	Data ID
PubChem	69306

M. W.

138.1638

CAS

621-34-1

Similarity

N/A

ID: 109065

2,3-dimethyloxirane

$$$$ Data

M. F.

C4H8O

Suppliers	Catalog Number
Sigma Aldrich	41034
MP Biomedicals	05209693
Enamine	EN300-96226

Database	Data ID
PubChem	18632

M. W.

72.10572

CAS

3266-23-7

Similarity

N/A

ID: 109066

butan-2-ylcyclohexane

$$$$ Data

M. F.

C10H20

Suppliers	Catalog Number
MP Biomedicals	05209694

Database	Data ID
PubChem	23468

M. W.

140.2658

CAS

7058-01-7

Similarity

N/A

ID: 109067

pentanenitrile

$$$$ Data

M. F.

C5H9N

Suppliers	Catalog Number
Sigma Aldrich	155098 94590 45927
MP Biomedicals	05209695
Alfa Aesar	A10306

Database	Data ID
PubChem	8061

M. W.

83.13166

CAS

110-59-8

Similarity

N/A

ID: 109068

2-[(carboxymethyl)sulfanyl]butanedioic acid

$$$$ Data

M. F.

C6H8O6S

Suppliers	Catalog Number
MP Biomedicals	05209704

Database	Data ID
PubChem	97922

M. W.

208.18912

CAS

99-68-3

Similarity

N/A

ID: 109069

2-bromobenzene-1,4-diol

$$$$ Data

M. F.

C6H5BrO2

Suppliers	Catalog Number
Sigma Aldrich	167134
MP Biomedicals	05209706

Database	Data ID
PubChem	68502

M. W.

189.0067

CAS

583-69-7

Similarity

N/A

ID: 109070

benzyl 2-(2-aminoacetyl)-3-{[(2S)-2-aminopropanoyl]oxy}benzoate

$$$$ Data

M. F.

C19H20N2O5

Suppliers	Catalog Number
MP Biomedicals	05209727

Database	Data ID
PubChem	25021377

M. W.

356.3725

CAS

Similarity

N/A

ID: 109071

butan-2-yl 2-methylprop-2-enoate

$$$$ Data

M. F.

C8H14O2

Suppliers	Catalog Number
MP Biomedicals	05209731

Database	Data ID
PubChem	97732

M. W.

142.19556

CAS

2998-18-7

Similarity

N/A

ID: 109072

4-chloro-1-isocyanato-2-methylbenzene

$$$$ Data

M. F.

C8H6ClNO

Suppliers	Catalog Number
Sigma Aldrich	478520
MP Biomedicals	05209733
Alfa Aesar	L10470

Database	Data ID
PubChem	142157

M. W.

167.59234

CAS

37408-18-7

Similarity

N/A

ID: 109073

tricaesium(1+) ion phosphate

$$$$ Data

M. F.

Cs3O4P

Suppliers	Catalog Number
MP Biomedicals	05209736

Database	Data ID
PubChem	9827043

M. W.

493.687711

CAS

Similarity

N/A

ID: 109074

calcium diformate

$$$$ Data

M. F.

C2H2CaO4

Suppliers	Catalog Number
MP Biomedicals	05209738
Alfa Aesar	A18916

Database	Data ID
Wikipedia	Calcium_formate
PubChem	10997

M. W.

130.11288

CAS

544-17-2

Similarity

N/A

ID: 109075

calcium dibutanoate

$$$$ Data

M. F.

C8H14CaO4

Suppliers	Catalog Number
MP Biomedicals	05209739

Database	Data ID
PubChem	6453483

M. W.

214.27236

CAS

5743-36-2

Similarity

N/A

ID: 109076

caesium(1+) ion tetrachlorogolduide

$$$$ Data

M. F.

AuCl4Cs

Suppliers	Catalog Number
MP Biomedicals	05209743

Database	Data ID
PubChem	25113288

M. W.

471.684

CAS

Similarity

N/A

ID: 109077

octanal

$$$$ Data More

M. F.

C8H16O

Suppliers	Catalog Number
Sigma Aldrich	W279706 W279714 O5608 (more...)
MP Biomedicals	05209744
Alfa Aesar	A10901

Database	Data ID
Wikipedia	Octanal
PubChem	454

M. W.

128.21204

CAS

124-13-0

Similarity

N/A

ID: 109078

pentadecan-8-one

$$$$ Data

M. F.

C15H30O

Suppliers	Catalog Number
MP Biomedicals	05209745

Database	Data ID
PubChem	13162

M. W.

226.3981

CAS

818-23-5

Similarity

N/A

ID: 109079

dichlorodiselenane

$$$$ Data

M. F.

Cl2Se2

Suppliers	Catalog Number
Sigma Aldrich	323519
MP Biomedicals	05209755
Alfa Aesar	40239

Database	Data ID
PubChem	66206

M. W.

228.826

CAS

10025-68-0

Similarity

N/A

ID: 109080

hexanamide

$$$$ Data

M. F.

C6H13NO

Suppliers	Catalog Number
Sigma Aldrich	293393
MP Biomedicals	05209764

Database	Data ID
PubChem	12332

M. W.

115.17352

CAS

628-02-4

Similarity

N/A

ID: 109081

calcium oxotitaniumbis(olate)

$$$$ Data

M. F.

CaO3Ti

Suppliers	Catalog Number
Sigma Aldrich	372609 633801
MP Biomedicals	05209767
Alfa Aesar	11397

Database	Data ID
Wikipedia	Calcium_titanate
PubChem	16212381

M. W.

135.9432

CAS

12049-50-2

Similarity

N/A

ID: 109082

oxepan-2-one

$$$$ Data More

M. F.

C6H10O2

Suppliers	Catalog Number
Sigma Aldrich	704067 241296 21510
MP Biomedicals	05209768
Alfa Aesar	A10299

Database	Data ID
Wikipedia	Caprolactone
PubChem	10401

M. W.

114.1424

CAS

502-44-3

Similarity

N/A

ID: 109083

tricalcium diarsorate

$$$$ Data

M. F.

As2Ca3O8

Suppliers	Catalog Number
MP Biomedicals	05209772
Alfa Aesar	39219

Database	Data ID
PubChem	24501

M. W.

398.0724

CAS

7778-44-1

Similarity

N/A

ID: 109084

calcium hydrate propanedioate

$$$$ Data

M. F.

C3H4CaO5

Suppliers	Catalog Number
MP Biomedicals	05209776

Database	Data ID
PubChem	24884229

M. W.

160.13886

CAS

19455-76-6

Similarity

N/A

ID: 109085

dicalcium (phosphonatooxy)phosphonate

$$$$ Data

M. F.

Ca2O7P2

Suppliers	Catalog Number
Sigma Aldrich	401552
MP Biomedicals	05209795
Alfa Aesar	89836

Database	Data ID
Wikipedia	Calcium_pyrophosphate
PubChem	24632

M. W.

254.099322

CAS

7790-76-3

Similarity

N/A

ID: 109086

2,6-dimethyl-4,10-dioxatricyclo[5.2.1.0^{2,6}]decane-3,5-dione

$$$$ Data

M. F.

C10H12O4

Suppliers	Catalog Number
MP Biomedicals	05209805

Database	Data ID
PubChem	2545

M. W.

196.19988

CAS

56-25-7

Similarity

N/A

ID: 109087

(4-chlorophenyl)(phenyl)methanol

$$$$ Data More

M. F.

C13H11ClO

Suppliers	Catalog Number
Sigma Aldrich	124982
MP Biomedicals	05209808
Alfa Aesar	B23691

Database	Data ID
PubChem	8401

M. W.

218.67884

CAS

119-56-2

Similarity

N/A

ID: 109088

3-chlorobenzene-1-diazonium

$$$$ Data

M. F.

C6H4ClN2+

Suppliers	Catalog Number
MP Biomedicals	05209810

Database	Data ID
PubChem	87059

M. W.

139.56236

CAS

17333-84-5

Similarity

N/A

ID: 109089

3-chloro-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid

$$$$ Data

M. F.

C15H7ClO4

Suppliers	Catalog Number
MP Biomedicals	05209819

Database	Data ID
PubChem	66529

M. W.

286.66668

CAS

Similarity

N/A

ID: 109090

1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid

$$$$ Data

M. F.

C9H4Cl6O4

Suppliers	Catalog Number
MP Biomedicals	05209821
Enamine	EN300-35506
Bide Pharmatech	BD54324

Database	Data ID
Wikipedia	Chlorendic_acid
PubChem	8266

M. W.

388.84366

CAS

115-28-6

Similarity

N/A

ID: 109091

disodium 7-benzamido-4-hydroxy-3-(2-{4-[2-(4-sulfonatophenyl)diazen-1-yl]phenyl}...

$$$$ Data

M. F.

C29H19N5Na2O8S2

Suppliers	Catalog Number
Sigma Aldrich	195251
MP Biomedicals	05209828 05212217

Database	Data ID
PubChem	9570117

M. W.

675.5994

CAS

2610-11-9

Similarity

N/A

ID: 109092

hexadecan-1-amine

$$$$ Data More

M. F.

C16H35N

Suppliers	Catalog Number
Sigma Aldrich	H7408 445312 52300 (more...)
MP Biomedicals	05209829
Alfa Aesar	B22459

Database	Data ID
PubChem	8926

M. W.

241.4558

CAS

143-27-1

Similarity

N/A

ID: 109093

9-chloroanthracene

$$$$ Data More

M. F.

C14H9Cl

Suppliers	Catalog Number
Sigma Aldrich	252506
MP Biomedicals	05209832
Alfa Aesar	L01092

Database	Data ID
PubChem	69744

M. W.

212.67426

CAS

716-53-0

Similarity

N/A

ID: 109094

(4-chlorophenyl)arsonic acid

$$$$ Data

M. F.

C6H6AsClO3

Suppliers	Catalog Number
MP Biomedicals	05209833

Database	Data ID
PubChem	79502

M. W.

236.48464

CAS

5440-04-0

Similarity

N/A

ID: 109095

hexadecyl octadeca-9,12-dienoate

$$$$ Data

M. F.

C34H64O2

Suppliers	Catalog Number
MP Biomedicals	05209835

Database	Data ID
PubChem	15920114

M. W.

504.87076

CAS

Similarity

N/A

ID: 109096

2-(2-chloroacetamido)-3-methylbutanoic acid

$$$$ Data

M. F.

C7H12ClNO3

Suppliers	Catalog Number
Sigma Aldrich	C2128
MP Biomedicals	05209836

Database	Data ID
PubChem	101112

M. W.

193.62808

CAS

4090-17-9

Similarity

N/A

ID: 109097

benzyl(hexadecan-2-yl)dimethylazanium chloride

$$$$ Data

M. F.

C25H46ClN

Suppliers	Catalog Number
MP Biomedicals	05209840

Database	Data ID
PubChem	121769

M. W.

396.09244

CAS

30251-10-6

Similarity

N/A

ID: 109098

magnesium(2+) ion dichloride

$$$$ Data

M. F.

Cl2Mg

Suppliers	Catalog Number
MP Biomedicals	05209844
Alfa Aesar	35709 12315 42850 (more...)
A&J Pharmtech	AJA-O6644

Database	Data ID
Wikipedia	Magnesium_chloride
PubChem	5360315

M. W.

95.211

CAS

7786-30-3

Similarity

N/A

ID: 109099

magnesium(2+) ion dioxochromiumbis(olate)

$$$$ Data

M. F.

CrMgO4

Suppliers	Catalog Number
MP Biomedicals	05209845
Alfa Aesar	40503

Database	Data ID
PubChem	61599

M. W.

140.2987

CAS

16569-85-0

Similarity

N/A

ID: 109100

iron(2+) ion bis(2-ethylhexanoate)

$$$$ Data

M. F.

C16H30FeO4

Suppliers	Catalog Number
MP Biomedicals	05209856

Database	Data ID
PubChem	88158

M. W.

342.252

CAS

19583-54-1

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