Chembase list of 866358 unique molecular structures

(2R)-4-methoxy-2-methyl-4-oxobutanoic acid

$$$$ Data

M. F.

C6H10O4

Suppliers	Catalog Number
Sigma Aldrich	546720

Database	Data ID
PubChem	6398856

M. W.

146.1412

CAS

81025-83-4

Similarity

N/A

ID: 144752

1-(4-methylphenyl)but-3-en-1-ol

$$$$ Data

M. F.

C11H14O

Suppliers	Catalog Number
Sigma Aldrich	551198

Database	Data ID
PubChem	4200997

M. W.

162.22826

CAS

24165-63-7

Similarity

N/A

ID: 144753

(1S,5R,7R)-4-(but-2-enoyl)-10,10-dimethyl-3λ⁶-thia-4-azatricyclo[5.2...

$$$$ Data

M. F.

C14H21NO3S

Suppliers	Catalog Number
Sigma Aldrich	534978

Database	Data ID
PubChem	10934940

M. W.

283.38644

CAS

94668-55-0

Similarity

N/A

ID: 144754

1-ethynyl-1,1,2,2,2-pentamethyldisilane

$$$$ Data

M. F.

C7H16Si2

Suppliers	Catalog Number
Sigma Aldrich	557293

Database	Data ID
PubChem	3298367

M. W.

156.37294

CAS

63247-94-9

Similarity

N/A

ID: 144755

octakis[2-(chlorodimethylsilyl)ethyl]pentacyclo[9.5.1.1³,⁹...

$$$$ Data

M. F.

C32H80Cl8O12Si16

Suppliers	Catalog Number
Sigma Aldrich	517712

Database	Data ID
PubChem	5056609

M. W.

1389.9624

CAS

243146-51-2

Similarity

N/A

ID: 144756

octaphenylpentacyclo[9.5.1.1³,⁹.1⁵,¹...

$$$$ Data

M. F.

C48H40O12Si8

Suppliers	Catalog Number
Sigma Aldrich	526851

Database	Data ID
PubChem	521391

M. W.

1033.508

CAS

5256-79-1

Similarity

N/A

ID: 144757

1,1,1,2,2-pentamethyldisilane

$$$$ Data

M. F.

C5H16Si2

Suppliers	Catalog Number
Sigma Aldrich	557641

Database	Data ID
PubChem	6327684

M. W.

132.35154

CAS

812-15-7

Similarity

N/A

ID: 144758

methyl (2S)-2-(dibenzylamino)-3-hydroxypropanoate

$$$$ Data

M. F.

C18H21NO3

Suppliers	Catalog Number
Sigma Aldrich	539953

Database	Data ID
PubChem	16217031

M. W.

299.36424

CAS

88099-67-6

Similarity

N/A

ID: 144759

methyl 2-(6-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate

$$$$ Data

M. F.

C12H13NO4

Suppliers	Catalog Number
Sigma Aldrich	550108

Database	Data ID
PubChem	4430867

M. W.

235.23592

CAS

104662-85-3

Similarity

N/A

ID: 144760

(2R)-2-phenylbutanoic acid

$$$$ Data

M. F.

C10H12O2

Suppliers	Catalog Number
Sigma Aldrich	279870 78241
Alfa Aesar	L09464

Database	Data ID
PubChem	785330

M. W.

164.20108

CAS

938-79-4

Similarity

N/A

ID: 144761

1-methyl-1,2-dihydropyridin-2-one

$$$$ Data More

M. F.

C6H7NO

Suppliers	Catalog Number
Sigma Aldrich	M78259 69072
Alfa Aesar	B24244
Enamine	EN300-122028

Database	Data ID
PubChem	12755

M. W.

109.12588

CAS

694-85-9

Similarity

N/A

ID: 144762

diiodobarium dihydrate

$$$$ Data

M. F.

BaH4I2O2

Suppliers	Catalog Number
Sigma Aldrich	223808 566268

Database	Data ID
PubChem	16211602

M. W.

427.1665

CAS

7787-33-9

Similarity

N/A

ID: 144763

1-methylpiperidin-2-one

$$$$ Data

M. F.

C6H11NO

Suppliers	Catalog Number
Sigma Aldrich	M73788 68876

Database	Data ID
PubChem	13603

M. W.

113.15764

CAS

931-20-4

Similarity

N/A

ID: 144764

tris(butan-2-yloxy)alumane

$$$$ Data

M. F.

C12H27AlO3

Suppliers	Catalog Number
Sigma Aldrich	201073 511609 558907 (more...)

Database	Data ID
PubChem	16685157

M. W.

246.322518

CAS

2269-22-9

Similarity

N/A

ID: 144765

1-[(R)-methanesulfinyl]-4-methylbenzene

$$$$ Data

M. F.

C8H10OS

Suppliers	Catalog Number
Sigma Aldrich	343609 69422

Database	Data ID
PubChem	10913262

M. W.

154.2294

CAS

1519-39-7

Similarity

N/A

ID: 144766

tert-butyl phenyl carbonate

$$$$ Data

M. F.

C11H14O3

Suppliers	Catalog Number
Sigma Aldrich	124303 20528
Bide Pharmatech	BD41933

Database	Data ID
PubChem	81113

M. W.

194.22706

CAS

6627-89-0

Similarity

N/A

ID: 144767

3-(benzyloxy)propan-1-ol

$$$$ Data

M. F.

C10H14O2

Suppliers	Catalog Number
Sigma Aldrich	382035 13751

Database	Data ID
PubChem	347971

M. W.

166.21696

CAS

4799-68-2

Similarity

N/A

ID: 144768

1-benzylpiperidin-3-one hydrate hydrochloride

$$$$ Data More

M. F.

C12H18ClNO2

Suppliers	Catalog Number
Sigma Aldrich	153117 13833
Alfa Aesar	A12849
Bide Pharmatech	BD239339

Database	Data ID
PubChem	2760896

M. W.

243.72982

CAS

50606-58-1

Similarity

N/A

ID: 144769

$$$$ Data

M. F.

C4H8NO

Suppliers	Catalog Number
Sigma Aldrich	555207 493813 547522

Database	Data ID
PubChem	8083

M. W.

86.11242

CAS

138048-80-3

Similarity

N/A

ID: 144770

sodium 3-(trimethylsilyl)(²H₆)propane-1-sulfonate

$$$$ Data

M. F.

C6H15NaO3SSi

Suppliers	Catalog Number
Sigma Aldrich	613150

Database	Data ID
PubChem	16217601

M. W.

218.32177

CAS

284664-85-3

Similarity

N/A

ID: 144771

2-methylnaphthalene-1-carbaldehyde

$$$$ Data

M. F.

C12H10O

Suppliers	Catalog Number
Sigma Aldrich	548065

Database	Data ID
PubChem	4063827

M. W.

170.2072

CAS

35699-44-6

Similarity

N/A

ID: 144772

3-(4-methylphenyl)-1-phenyl-1H-pyrazol-5-amine

$$$$ Data

M. F.

C16H15N3

Suppliers	Catalog Number
Sigma Aldrich	549169

Database	Data ID
PubChem	854142

M. W.

249.3104

CAS

90012-40-1

Similarity

N/A

ID: 144773

2-({[(²H)carboxy]methyl}[2-(di{[(²H)carboxy]methyl}amino)e...

$$$$ Data

M. F.

C10H16N2O8

Suppliers	Catalog Number
Sigma Aldrich	613088

Database	Data ID
PubChem	16217600

M. W.

292.24264

CAS

15251-22-6

Similarity

N/A

ID: 144774

λ²-iron(2+) ion bis(3-(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide)...

$$$$ Data

M. F.

C38H28FeO4P2W

Suppliers	Catalog Number
Sigma Aldrich	555126

Database	Data ID
PubChem	71311122

M. W.

850.259042

CAS

67292-26-6

Similarity

N/A

ID: 144775

λ²-iron(2+) ion bis(3-(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide)...

$$$$ Data

M. F.

C34H28Cl2CoFeP2

Suppliers	Catalog Number
Sigma Aldrich	555134

Database	Data ID
PubChem	71311123

M. W.

684.217842

CAS

67292-36-8

Similarity

N/A

ID: 144776

3,3,11,11-tetramethoxy-7-methyl-2,12-dioxa-7-aza-3,11-disilatridecane

$$$$ Data

M. F.

C13H33NO6Si2

Suppliers	Catalog Number
Sigma Aldrich	555150

Database	Data ID
PubChem	5066074

M. W.

355.57522

CAS

31024-70-1

Similarity

N/A

ID: 144777

3-[(tert-butyldimethylsilyl)oxy]propan-1-ol

$$$$ Data

M. F.

C9H22O2Si

Suppliers	Catalog Number
Sigma Aldrich	555886
TRC	B691575

Database	Data ID
PubChem	4077791

M. W.

190.35528

CAS

73842-99-6

Similarity

N/A

ID: 144778

(2R,3R)-2-aminobutane-1,3-diol

$$$$ Data

M. F.

C4H11NO2

Suppliers	Catalog Number
Sigma Aldrich	469963 89212

Database	Data ID
PubChem	2033049

M. W.

105.13564

CAS

3228-51-1

Similarity

N/A

ID: 144779

2-amino-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylacetamide

$$$$ Data

M. F.

C12H18N2O2

Suppliers	Catalog Number
Sigma Aldrich	516120

Database	Data ID
PubChem	1512504

M. W.

222.28352

CAS

170115-96-5

Similarity

N/A

ID: 144780

dimethoxydimethylsilane

$$$$ Data

M. F.

C4H12O2Si

Suppliers	Catalog Number
Sigma Aldrich	104906 556688 40160
Alfa Aesar	A12025

Database	Data ID
PubChem	66187

M. W.

120.22238

CAS

1112-39-6

Similarity

N/A

ID: 144781

$$$$ Data

M. F.

C16H17O4

Suppliers	Catalog Number
Sigma Aldrich	533935

Database	Data ID
PubChem	54438848

M. W.

273.30378

CAS

Similarity

N/A

ID: 144782

dibromotrimethylstibane

$$$$ Data

M. F.

C3H9Br2Sb

Suppliers	Catalog Number
Sigma Aldrich	557110

Database	Data ID
PubChem	141126

M. W.

326.67156

CAS

5835-64-3

Similarity

N/A

ID: 144783

$$$$ Data

M. F.

C14H12ClO

Suppliers	Catalog Number
Sigma Aldrich	534692

Database	Data ID
PubChem	522258

M. W.

231.69748

CAS

Similarity

N/A

ID: 144784

[(diethylamino)(phenyl)phosphanyl]diethylamine

$$$$ Data

M. F.

C14H25N2P

Suppliers	Catalog Number
Sigma Aldrich	554707

Database	Data ID
PubChem	137129

M. W.

252.335461

CAS

1636-14-2

Similarity

N/A

ID: 144785

3-aminobenzoic acid hydrochloride

$$$$ Data

M. F.

C7H8ClNO2

Suppliers	Catalog Number
Sigma Aldrich	289655 06980

Database	Data ID
PubChem	3084218

M. W.

173.59692

CAS

15151-51-6

Similarity

N/A

ID: 144786

4-({bis[(4-oxopent-2-en-2-yl)oxy]scandio}oxy)pent-3-en-2-one hydrate

$$$$ Data

M. F.

C15H23O7Sc

Suppliers	Catalog Number
Sigma Aldrich	556904

Database	Data ID
PubChem	71311124

M. W.

360.29483

CAS

699012-88-9

Similarity

N/A

ID: 144787

oxo[(oxopraseodymio)oxy]praseodymium

$$$$ Data

M. F.

O3Pr2

Suppliers	Catalog Number
Sigma Aldrich	558249

Database	Data ID
PubChem	5152021

M. W.

329.8135

CAS

12036-32-7

Similarity

N/A

ID: 144788

2-[2-(phenylamino)phenyl]acetic acid

$$$$ Data

M. F.

C14H13NO2

Suppliers	Catalog Number
Sigma Aldrich	533769
A&J Pharmtech	AJA-O34660

Database	Data ID
PubChem	854057

M. W.

227.25852

CAS

70172-33-7

Similarity

N/A

ID: 144789

1-isothiocyanato-3-(methylsulfanyl)benzene

$$$$ Data

M. F.

C8H7NS2

Suppliers	Catalog Number
Sigma Aldrich	533912
Alfa Aesar	L12999

Database	Data ID
PubChem	142841

M. W.

181.27788

CAS

51333-80-3

Similarity

N/A

ID: 144790

bis(acetic acid); trifluoroborane

$$$$ Data

M. F.

C4H8BF3O4

Suppliers	Catalog Number
Sigma Aldrich	359955 15760
Alfa Aesar	A11471

Database	Data ID
PubChem	11116786

M. W.

187.9101296

CAS

373-61-5

Similarity

N/A

ID: 144791

but-3-ene-1,2-diol

$$$$ Data

M. F.

C4H8O2

Suppliers	Catalog Number
Sigma Aldrich	488216 19155
TRC	B690165

Database	Data ID
PubChem	10338

M. W.

88.10512

CAS

497-06-3

Similarity

N/A

ID: 144792

$$$$ Data

M. F.

C18H54HoN3Si6

Suppliers	Catalog Number
Sigma Aldrich	547840

Database	Data ID
PubChem	4409395

M. W.

646.08478

CAS

41836-27-5

Similarity

N/A

ID: 144793

$$$$ Data

M. F.

C18H54N3Si6Tm

Suppliers	Catalog Number
Sigma Aldrich	547867

Database	Data ID
PubChem	4453676

M. W.

650.08867

CAS

152763-53-6

Similarity

N/A

ID: 144794

(1-methoxy-2-nitroethenyl)(methyl)amine

$$$$ Data

M. F.

C4H8N2O3

Suppliers	Catalog Number
Sigma Aldrich	540420

Database	Data ID
PubChem	2733808

M. W.

132.11792

CAS

352530-52-0

Similarity

N/A

ID: 144795

$$$$ Data

M. F.

C18H54N3Si6Sm

Suppliers	Catalog Number
Sigma Aldrich	547980

Database	Data ID
PubChem	3707216

M. W.

631.51446

CAS

35789-01-6

Similarity

N/A

ID: 144796

2,6-diethoxybenzoic acid

$$$$ Data

M. F.

C11H14O4

Suppliers	Catalog Number
Sigma Aldrich	528595

Database	Data ID
PubChem	3431853

M. W.

210.22646

CAS

82935-36-2

Similarity

N/A

ID: 144797

ethyl 2,6-diethoxybenzoate

$$$$ Data

M. F.

C13H18O4

Suppliers	Catalog Number
Sigma Aldrich	528609

Database	Data ID
PubChem	5069409

M. W.

238.27962

CAS

92157-15-8

Similarity

N/A

ID: 144798

{3-[(3-aminopropyl)amino]propyl}dimethylamine

$$$$ Data

M. F.

C8H21N3

Suppliers	Catalog Number
Sigma Aldrich	550019

Database	Data ID
PubChem	82728

M. W.

159.27244

CAS

10563-29-8

Similarity

N/A

ID: 144799

(2,5-diethoxyphenyl)methanol

$$$$ Data

M. F.

C11H16O3

Suppliers	Catalog Number
Sigma Aldrich	528617

Database	Data ID
PubChem	4092623

M. W.

196.24294

CAS

351002-98-7

Similarity

N/A

ID: 144800

N-[(2S)-pyrrolidin-2-ylmethyl]aniline

$$$$ Data

M. F.

C11H16N2

Suppliers	Catalog Number
Sigma Aldrich	374911 10418
Alfa Aesar	L19043

Database	Data ID
PubChem	6950385

M. W.

176.25814

CAS

64030-44-0

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