Chembase list of 866358 unique molecular structures

$$$$ Data

M. F.

C4H6O4

Suppliers	Catalog Number
Sigma Aldrich	374385 45676
TRC	E658500

Database	Data ID
PubChem	5325915

M. W.

118.08804

CAS

15667-21-7

Similarity

N/A

ID: 151202

ethyl (2R)-1-benzylpyrrolidine-2-carboxylate

$$$$ Data

M. F.

C14H19NO2

Suppliers	Catalog Number
Sigma Aldrich	382396

Database	Data ID
PubChem	688176

M. W.

233.30616

CAS

172478-10-3

Similarity

N/A

ID: 151203

sodium 4-(ethoxycarbonyl)-3-methyl-1,2-oxazol-5-olate hydrate

$$$$ Data

M. F.

C7H10NNaO5

Suppliers	Catalog Number
Sigma Aldrich	383643

Database	Data ID
PubChem	23676754

M. W.

211.14777

CAS

207291-72-3

Similarity

N/A

ID: 151204

1,4,7,10,13,16-hexaoxacyclooctadecan-2-ylmethanamine

$$$$ Data

M. F.

C13H27NO6

Suppliers	Catalog Number
Sigma Aldrich	388432

Database	Data ID
PubChem	5080255

M. W.

293.35658

CAS

83585-61-9

Similarity

N/A

ID: 151205

methyl 3-(2-chlorophenyl)-2-cyanoprop-2-enoate

$$$$ Data

M. F.

C11H8ClNO2

Suppliers	Catalog Number
Sigma Aldrich	402575

Database	Data ID
PubChem	709828

M. W.

221.63972

CAS

74446-19-8

Similarity

N/A

ID: 151206

(2R,3R)-2,3-dihydroxybutanedioic acid; 4-[(1S)-2-amino-1-hydroxyethyl]benzene-1,...

$$$$ Data

M. F.

C12H17NO9

Suppliers	Catalog Number
Sigma Aldrich	407453 74498

Database	Data ID
PubChem	168929

M. W.

319.26468

CAS

636-88-4

Similarity

N/A

ID: 151207

N,N,2-trimethylaniline

$$$$ Data

M. F.

C9H13N

Suppliers	Catalog Number
Sigma Aldrich	409928

Database	Data ID
PubChem	11869

M. W.

135.20622

CAS

609-72-3

Similarity

N/A

ID: 151208

ethyl 4-oxo-4-phenylbut-2-enoate

$$$$ Data More

M. F.

C12H12O3

Suppliers	Catalog Number
Sigma Aldrich	260614
Alfa Aesar	A19426
Bide Pharmatech	BD0788

Database	Data ID
PubChem	5369605

M. W.

204.22188

CAS

15121-89-8

Similarity

N/A

ID: 151209

dioxomolybdenumdiol diamine

$$$$ Data

M. F.

H8MoN2O4

Suppliers	Catalog Number
Sigma Aldrich	277908

Database	Data ID
PubChem	16211800

M. W.

196.03452

CAS

13106-76-8

Similarity

N/A

ID: 151210

(2S)-2-(methoxymethyl)pyrrolidin-1-amine

$$$$ Data

M. F.

C6H14N2O

Suppliers	Catalog Number
Sigma Aldrich	281573 08396
TRC	A611925

Database	Data ID
PubChem	7156993

M. W.

130.18816

CAS

59983-39-0

Similarity

N/A

ID: 151211

(pentabromophenyl)methanol

$$$$ Data

M. F.

C7H3Br5O

Suppliers	Catalog Number
Sigma Aldrich	403776

Database	Data ID
PubChem	2733946

M. W.

502.61812

CAS

79415-41-1

Similarity

N/A

ID: 151212

hepta-1,6-diyne

$$$$ Data

M. F.

C7H8

Suppliers	Catalog Number
Sigma Aldrich	407437
Alfa Aesar	A11318

Database	Data ID
PubChem	337121

M. W.

92.13842

CAS

2396-63-6

Similarity

N/A

ID: 151213

6-methyl-4H-chromen-4-one hydrate

$$$$ Data

M. F.

C10H10O3

Suppliers	Catalog Number
Sigma Aldrich	417475

Database	Data ID
PubChem	16212708

M. W.

178.1846

CAS

207511-19-1

Similarity

N/A

ID: 151214

2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecine-15-carbald...

$$$$ Data

M. F.

C15H20O6

Suppliers	Catalog Number
Sigma Aldrich	419974 47708

Database	Data ID
PubChem	324243

M. W.

296.3157

CAS

60835-73-6

Similarity

N/A

ID: 151215

1-(trimethylsilyl)-1H-1,2,3-benzotriazole

$$$$ Data

M. F.

C9H13N3Si

Suppliers	Catalog Number
Sigma Aldrich	425095

Database	Data ID
PubChem	3558326

M. W.

191.30512

CAS

43183-36-4

Similarity

N/A

ID: 151216

4-methyl-3-nitrobenzoyl chloride

$$$$ Data

M. F.

C8H6ClNO3

Suppliers	Catalog Number
Sigma Aldrich	428949

Database	Data ID
PubChem	66323

M. W.

199.59114

CAS

10397-30-5

Similarity

N/A

ID: 151217

tris({2,2,3,3,4,4,4-heptafluoro-1-[(1R,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]he...

$$$$ Data

M. F.

C42H42EuF21O6

Suppliers	Catalog Number
Sigma Aldrich	283797 93323

Database	Data ID
PubChem	71311506

M. W.

1193.7097472

CAS

Similarity

N/A

ID: 151218

piperazine hydrate dihydrochloride

$$$$ Data

M. F.

C4H14Cl2N2O

Suppliers	Catalog Number
Sigma Aldrich	284904 80670
Alfa Aesar	A18520

Database	Data ID
PubChem	12197850

M. W.

177.07276

CAS

207605-49-0

Similarity

N/A

ID: 151219

trimethyl(oxo)-λ⁶-sulfanylium chloride

$$$$ Data

M. F.

C3H9ClOS

Suppliers	Catalog Number
Sigma Aldrich	293008 92761

Database	Data ID
PubChem	197819

M. W.

128.62096

CAS

5034-06-0

Similarity

N/A

ID: 151220

diphenyl-2,5-dihydrofuran-2,5-dione

$$$$ Data

M. F.

C16H10O3

Suppliers	Catalog Number
Sigma Aldrich	43095 294152
Alfa Aesar	L15612

Database	Data ID
PubChem	78530

M. W.

250.2488

CAS

4808-48-4

Similarity

N/A

ID: 151221

N,N,1,2,2,6,6-heptamethylpiperidin-4-amine

$$$$ Data

M. F.

C12H26N2

Suppliers	Catalog Number
Sigma Aldrich	302201

Database	Data ID
PubChem	5004995

M. W.

198.34824

CAS

36177-86-3

Similarity

N/A

ID: 151222

tert-butylphosphonoyl dichloride

$$$$ Data

M. F.

C4H9Cl2OP

Suppliers	Catalog Number
Sigma Aldrich	305596
Alfa Aesar	B21099

Database	Data ID
PubChem	2733424

M. W.

174.993421

CAS

4707-95-3

Similarity

N/A

ID: 151223

fluorobis(2,4,6-trimethylphenyl)borane

$$$$ Data

M. F.

C18H22BF

Suppliers	Catalog Number
Sigma Aldrich	307890

Database	Data ID
PubChem	3466040

M. W.

268.1766832

CAS

436-59-9

Similarity

N/A

ID: 151224

tri-tert-butyl borate

$$$$ Data

M. F.

C12H27BO3

Suppliers	Catalog Number
Sigma Aldrich	236608

Database	Data ID
PubChem	289737

M. W.

230.15198

CAS

7397-43-5

Similarity

N/A

ID: 151225

3,3-dioxo-1,1,1,5,5,5-hexaphenyl-2,4-dioxa-1,5-disila-3-chromapentane

$$$$

M. F.

C36H30CrO4Si2

Suppliers	Catalog Number
Sigma Aldrich	336556

Database

Data ID

M. W.

634.7881

CAS

1624-02-8

Similarity

N/A

ID: 151226

1,2-dimethoxy-3-methylbenzene

$$$$ Data

M. F.

C9H12O2

Suppliers	Catalog Number
Sigma Aldrich	115878
Alfa Aesar	A11617
Bide Pharmatech	BD65793

Database	Data ID
PubChem	78215

M. W.

152.19038

CAS

4463-33-6

Similarity

N/A

ID: 151227

1,2-dimethoxypropane

$$$$ Data

M. F.

C5H12O2

Suppliers	Catalog Number
Sigma Aldrich	281603

Database	Data ID
PubChem	24509

M. W.

104.14758

CAS

7778-85-0

Similarity

N/A

ID: 151228

tributyl(chloro)silane

$$$$ Data

M. F.

C12H27ClSi

Suppliers	Catalog Number
Sigma Aldrich	282707 90796 90794
Alfa Aesar	L03477

Database	Data ID
PubChem	70448

M. W.

234.88128

CAS

995-45-9

Similarity

N/A

ID: 151229

[chloro(¹³C)methyl]benzene

$$$$ Data

M. F.

C7H7Cl

Suppliers	Catalog Number
Sigma Aldrich	288470

Database	Data ID
PubChem	13000197

M. W.

127.57613484

CAS

57742-41-3

Similarity

N/A

ID: 151230

3-amino-4-methoxybenzene-1-sulfonic acid

$$$$ Data

M. F.

C7H9NO4S

Suppliers	Catalog Number
Sigma Aldrich	157031
Bide Pharmatech	BD23324

Database	Data ID
PubChem	66821

M. W.

203.21566

CAS

98-42-0

Similarity

N/A

ID: 151231

isoquinolin-1-amine

$$$$ Data

M. F.

C9H8N2

Suppliers	Catalog Number
Sigma Aldrich	178594
Bide Pharmatech	BD7571
A&J Pharmtech	AJA-O490

Database	Data ID
PubChem	73742

M. W.

144.17322

CAS

1532-84-9

Similarity

N/A

ID: 151232

$$$$ Data

M. F.

C27H27Cl3

Suppliers	Catalog Number
Sigma Aldrich	182532

Database	Data ID
PubChem	71311507

M. W.

457.86228

CAS

121961-20-4

Similarity

N/A

ID: 151233

(2-phenylphenyl)methanol

$$$$ Data

M. F.

C13H12O

Suppliers	Catalog Number
Sigma Aldrich	188824
Alfa Aesar	L07094

Database	Data ID
PubChem	76229

M. W.

184.23378

CAS

2928-43-0

Similarity

N/A

ID: 151234

ethyl (1,2-¹³C₂)acetate

$$$$ Data

M. F.

C4H8O2

Suppliers	Catalog Number
Sigma Aldrich	283819

Database	Data ID
PubChem	12206864

M. W.

90.09042968

CAS

84508-45-2

Similarity

N/A

ID: 151235

tetratriacontane

$$$$ Data

M. F.

C34H70

Suppliers	Catalog Number
Sigma Aldrich	287261 88153 88152 (more...)

Database	Data ID
PubChem	26519

M. W.

478.9196

CAS

14167-59-0

Similarity

N/A

ID: 151236

2-(furan-2-ylmethylidene)-1,1-dimethylhydrazine

$$$$ Data

M. F.

C7H10N2O

Suppliers	Catalog Number
Sigma Aldrich	290769
Alfa Aesar	H32013

Database	Data ID
PubChem	5324609

M. W.

138.1671

CAS

14064-21-2

Similarity

N/A

ID: 151237

1-iodo-2,2-dimethylpropane

$$$$ Data

M. F.

C5H11I

Suppliers	Catalog Number
Sigma Aldrich	301086 40728

Database	Data ID
PubChem	84953

M. W.

198.04531

CAS

15501-33-4

Similarity

N/A

ID: 151238

sodium methanesulfonate

$$$$ Data

M. F.

CH3NaO3S

Suppliers	Catalog Number
Sigma Aldrich	304506 64293
Alfa Aesar	B22439

Database	Data ID
PubChem	638112

M. W.

118.08749

CAS

2386-57-4

Similarity

N/A

ID: 151239

hexylphosphonoyl dichloride

$$$$ Data

M. F.

C6H13Cl2OP

Suppliers	Catalog Number
Sigma Aldrich	305626

Database	Data ID
PubChem	2734136

M. W.

203.046581

CAS

928-64-3

Similarity

N/A

ID: 151240

(dibutyloxo)trifluoro-λ⁵-borane

$$$$ Data

M. F.

C8H18BF3O

Suppliers	Catalog Number
Sigma Aldrich	307912

Database	Data ID
PubChem	71311508

M. W.

198.0341296

CAS

593-04-4

Similarity

N/A

ID: 151241

2-nitrofuran

$$$$ Data

M. F.

C4H3NO3

Suppliers	Catalog Number
Sigma Aldrich	319740
TRC	N493840

Database	Data ID
PubChem	11865

M. W.

113.07152

CAS

609-39-2

Similarity

N/A

ID: 151242

(6S)-6-(4-bromophenyl)-2H,3H,5H,6H-imidazo[2,1-b][1,3]thiazole; oxalic acid

$$$$ Data

M. F.

C13H13BrN2O4S

Suppliers	Catalog Number
Sigma Aldrich	190047 18395

Database	Data ID
PubChem	2724023

M. W.

373.22232

CAS

62284-79-1

Similarity

N/A

ID: 151243

2-(prop-1-en-1-yl)phenol

$$$$ Data

M. F.

C9H10O

Suppliers	Catalog Number
Sigma Aldrich	194883
Enamine	EN300-18425

Database	Data ID
PubChem	5463403

M. W.

134.1751

CAS

6380-21-8

Similarity

N/A

ID: 151244

trimethyl-1,3,5,2,4,6-trioxatriborinane

$$$$ Data

M. F.

C3H9B3O3

Suppliers	Catalog Number
Sigma Aldrich	323136 92334
Alfa Aesar	H61464

Database	Data ID
PubChem	574072

M. W.

125.53476

CAS

823-96-1

Similarity

N/A

ID: 151245

isoquinoline-3-carbonitrile

$$$$ Data More

M. F.

C10H6N2

Suppliers	Catalog Number
Sigma Aldrich	338532
Alfa Aesar	L19426
Bide Pharmatech	BD19858

Database	Data ID
PubChem	5076808

M. W.

154.16804

CAS

26947-41-1

Similarity

N/A

ID: 151246

(3R,4S)-oxolane-3,4-diol

$$$$ Data

M. F.

C4H8O3

Suppliers	Catalog Number
Sigma Aldrich	340928
TRC	A638900

Database	Data ID
PubChem	641773

M. W.

104.10452

CAS

4358-64-9

Similarity

N/A

ID: 151247

benzyltrimethylazanium; dichloroiodanuide

$$$$ Data

M. F.

C10H16Cl2IN

Suppliers	Catalog Number
Sigma Aldrich	343366 13983
Alfa Aesar	B22892
Bide Pharmatech	BD116355

Database	Data ID
PubChem	2724680

M. W.

348.05121

CAS

114971-52-7

Similarity

N/A

ID: 151248

(1R,2R)-3-methylidenecyclopropane-1,2-dicarboxylic acid

$$$$ Data

M. F.

C6H6O4

Suppliers	Catalog Number
Sigma Aldrich	220531

Database	Data ID
PubChem	736643

M. W.

142.10944

CAS

499-02-5

Similarity

N/A

ID: 151249

2-methylbutyl acetate pentyl acetate

$$$$ Data

M. F.

C14H28O4

Suppliers	Catalog Number
Sigma Aldrich	227471

Database	Data ID
PubChem	16211617

M. W.

260.36972

CAS

1173022-93-9

Similarity

N/A

ID: 151250

tetrachloro-1,3-dihydro-2-benzofuran-1,3-dione

$$$$ Data

M. F.

C8Cl4O3

Suppliers	Catalog Number
Sigma Aldrich	131865
Alfa Aesar	A17404

Database	Data ID
PubChem	8326

M. W.

285.8958

CAS

117-08-8

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