Chembase list of 866358 unique molecular structures

$$$$ Data

M. F.

KNbO3

Suppliers	Catalog Number
Sigma Aldrich	541206
MP Biomedicals	05218144
Alfa Aesar	10843

Database	Data ID
PubChem	23689307

M. W.

180.00288

CAS

12030-85-2

Similarity

N/A

ID: 111202

dipotassium 3-(phosphonatooxy)propane-1,2-diol

$$$$ Data

M. F.

C3H7K2O6P

Suppliers	Catalog Number
Sigma Aldrich	03391
MP Biomedicals	05218145

Database	Data ID
PubChem	80278

M. W.

248.254441

CAS

927-19-5

Similarity

N/A

ID: 111203

2-(2-hydroxypropoxy)propan-1-ol

$$$$ Data

M. F.

C6H14O3

Suppliers	Catalog Number
MP Biomedicals	05218150

Database	Data ID
PubChem	32881

M. W.

134.17356

CAS

25322-69-4

Similarity

N/A

ID: 111204

2-propylcyclohexan-1-one

$$$$ Data

M. F.

C9H16O

Suppliers	Catalog Number
MP Biomedicals	05218156

Database	Data ID
PubChem	7199

M. W.

140.22274

CAS

64870-42-4

Similarity

N/A

ID: 111205

potassium 2-sulfanylacetate

$$$$ Data

M. F.

C2H3KO2S

Suppliers	Catalog Number
MP Biomedicals	05218163

Database	Data ID
PubChem	23688957

M. W.

130.20732

CAS

34452-51-2

Similarity

N/A

ID: 111206

propyl benzoate

$$$$ Data More

M. F.

C10H12O2

Suppliers	Catalog Number
Sigma Aldrich	307009
MP Biomedicals	05218165
Bide Pharmatech	BD149288

Database	Data ID
Wikipedia	Propyl_benzoate
PubChem	16846

M. W.

164.20108

CAS

2315-68-6

Similarity

N/A

ID: 111207

dipraseodymium(3+) ion octahydrate tricarbonate

$$$$ Data

M. F.

C3H16O17Pr2

Suppliers	Catalog Number
MP Biomedicals	05218166
Alfa Aesar	14609 13182

Database	Data ID
PubChem	25022096

M. W.

605.96424

CAS

14948-62-0

Similarity

N/A

ID: 111208

propylbenzene

$$$$ Data

M. F.

C9H12

Suppliers	Catalog Number
Sigma Aldrich	P52407 82119 82118 (more...)
MP Biomedicals	05218167
Alfa Aesar	B21468

Database	Data ID
PubChem	7668

M. W.

120.19158

CAS

103-65-1

Similarity

N/A

ID: 111209

1-methoxy-4-propylbenzene

$$$$ Data

M. F.

C10H14O

Suppliers	Catalog Number
Sigma Aldrich	W293008
MP Biomedicals	05218169

Database	Data ID
PubChem	7702

M. W.

150.21756

CAS

104-45-0

Similarity

N/A

ID: 111210

hexane-1,6-diamine; hexanedioic acid

$$$$ Data

M. F.

C12H26N2O4

Suppliers	Catalog Number
MP Biomedicals	05218180

Database	Data ID
PubChem	197024

M. W.

262.34584

CAS

32131-17-2

Similarity

N/A

ID: 111211

triiodopraseodymium

$$$$ Data

M. F.

I3Pr

Suppliers	Catalog Number
Sigma Aldrich	466328
MP Biomedicals	05218183

Database	Data ID
PubChem	83744

M. W.

521.62106

CAS

13813-23-5

Similarity

N/A

ID: 111212

cobalt(3+) ion tripotassium hydrate hexanitrite

$$$$ Data

M. F.

CoH2K3N6O13

Suppliers	Catalog Number
MP Biomedicals	05218187

Database	Data ID
PubChem	25022080

M. W.

470.27638

CAS

13782-01-9

Similarity

N/A

ID: 111213

1,3-dichloro-1,3,5-triazinane-2,4,6-trione potassium

$$$$ Data

M. F.

C3HCl2KN3O3

Suppliers	Catalog Number
MP Biomedicals	05218189

Database	Data ID
PubChem	24197163

M. W.

237.06264

CAS

2244-21-5

Similarity

N/A

ID: 111214

dipotassium dioxomolybdenumbis(olate)

$$$$ Data

M. F.

K2MoO4

Suppliers	Catalog Number
Sigma Aldrich	308390
MP Biomedicals	05218190
Alfa Aesar	22898 48112

Database	Data ID
PubChem	6093816

M. W.

238.1542

CAS

13446-49-6

Similarity

N/A

ID: 111215

chromium(3+) ion potassium tetrakis(iminomethanide)

$$$$ Data

M. F.

C4CrKN4

Suppliers	Catalog Number
MP Biomedicals	05218192

Database	Data ID
PubChem	25022078

M. W.

195.164

CAS

Similarity

N/A

ID: 111216

2-hydroxyethyl octadecanoate

$$$$ Data

M. F.

C20H40O3

Suppliers	Catalog Number
MP Biomedicals	05218195

Database	Data ID
Wikipedia	Glycol_stearate
PubChem	24762

M. W.

328.5298

CAS

9004-99-3

Similarity

N/A

ID: 111217

chromium(3+) ion potassium tetrakis(cyanosulfanide)

$$$$ Data

M. F.

C4CrKN4S4

Suppliers	Catalog Number
MP Biomedicals	05218197

Database	Data ID
PubChem	25022079

M. W.

323.424

CAS

Similarity

N/A

ID: 111218

trifluoropraseodymium

$$$$ Data

M. F.

F3Pr

Suppliers	Catalog Number
Sigma Aldrich	432091
MP Biomedicals	05218198

Database	Data ID
PubChem	83677

M. W.

197.9028596

CAS

13709-46-1

Similarity

N/A

ID: 111219

(1S,2S,5R,7R,10R,11S,14S,15S)-14-[(1S)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8...

$$$$ Data

M. F.

C21H36O2

Suppliers	Catalog Number
MP Biomedicals	05218199
TRC	P705130

Database	Data ID
Wikipedia	Pregnanediol
PubChem	219833

M. W.

320.50934

CAS

80-92-2

Similarity

N/A

ID: 111220

potassium iodic acid iodate

$$$$ Data

M. F.

HI2KO6

Suppliers	Catalog Number
Sigma Aldrich	228524 60350 383104
MP Biomedicals	05218201
Alfa Aesar	35600 41986

Database	Data ID
PubChem	23700942

M. W.

389.91158

CAS

13455-24-8

Similarity

N/A

ID: 111221

(2,3-dihydroxypropoxy)({5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl}(6-methoxyquinol...

$$$$ Data

M. F.

C23H31N2O7P

Suppliers	Catalog Number
MP Biomedicals	05218211

Database	Data ID
PubChem	44135697

M. W.

478.475201

CAS

146-39-4

Similarity

N/A

ID: 111222

triiodobismuthane; {5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl}(6-methoxyquinolin-4...

$$$$ Data

M. F.

C20H24BiI3N2O2

Suppliers	Catalog Number
MP Biomedicals	05218213

Database	Data ID
PubChem	44135899

M. W.

914.11057

CAS

Similarity

N/A

ID: 111223

[(pyrrolidin-1-yl)amino]carbodithioic acid

$$$$ Data

M. F.

C5H10N2S2

Suppliers	Catalog Number
MP Biomedicals	05218227

Database	Data ID
PubChem	3013138

M. W.

162.2763

CAS

69230-87-1

Similarity

N/A

ID: 111224

trifluorosamarium

$$$$ Data

M. F.

F3Sm

Suppliers	Catalog Number
MP Biomedicals	05218253

Database	Data ID
Wikipedia	Samarium(III)_fluoride
PubChem	83714

M. W.

207.3552096

CAS

13765-24-7

Similarity

N/A

ID: 111225

2-methyl-5-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}pent-2-en-1-yl aceta...

$$$$ Data

M. F.

C34H52O4

Suppliers	Catalog Number
MP Biomedicals	05218256

Database	Data ID
PubChem	71299776

M. W.

524.77428

CAS

1323-00-8

Similarity

N/A

ID: 111226

heptafluorobutanoic acid silver

$$$$ Data

M. F.

C4HAgF7O2

Suppliers	Catalog Number
MP Biomedicals	05218263

Database	Data ID
PubChem	16211961

M. W.

321.9065624

CAS

3794-64-7

Similarity

N/A

ID: 111227

methanidylidynesilylium

$$$$ Data

M. F.

CSi

Suppliers	Catalog Number
Sigma Aldrich	357391 594911 378097 (more...)
MP Biomedicals	05218268

Database	Data ID
Wikipedia	Silicon_carbide
PubChem	9863

M. W.

40.0962

CAS

409-21-2

Similarity

N/A

ID: 111228

2-methyl-5-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}pent-2-en-1-ol; 5-{2...

$$$$ Data

M. F.

C30H48O2

Suppliers	Catalog Number
MP Biomedicals	05218272

Database	Data ID
PubChem	6537105

M. W.

440.70092

CAS

Similarity

N/A

ID: 111229

aminourea; nitric acid

$$$$ Data

M. F.

CH6N4O4

Suppliers	Catalog Number
MP Biomedicals	05218273

Database	Data ID
PubChem	20538457

M. W.

138.08274

CAS

Similarity

N/A

ID: 111230

selenous acid

$$$$ Data

M. F.

H2O3Se

Suppliers	Catalog Number
Sigma Aldrich	229857 211176 84920
MP Biomedicals	05218280
Alfa Aesar	10855 12574

Database	Data ID
Wikipedia	Selenous_acid
PubChem	1091

M. W.

128.97408

CAS

7783-00-8

Similarity

N/A

ID: 111231

disamarium(3+) ion trisulfate

$$$$ Data

M. F.

O12S3Sm2

Suppliers	Catalog Number
Sigma Aldrich	575178
MP Biomedicals	05218281

Database	Data ID
PubChem	166884

M. W.

588.9078

CAS

13465-58-2

Similarity

N/A

ID: 111232

$l^{2}-samarium(2+) ion disilyne

$$$$ Data

M. F.

Si2Sm

Suppliers	Catalog Number
MP Biomedicals	05218282

Database	Data ID
PubChem	0

M. W.

206.531

CAS

12300-22-0

Similarity

N/A

ID: 111233

scandium(3+) ion hexahydrate trichloride

$$$$ Data

M. F.

Cl3O6Sc

Suppliers	Catalog Number
MP Biomedicals	05218283
Alfa Aesar	11218 11219

Database	Data ID
PubChem	18517315

M. W.

247.31131

CAS

20662-14-0

Similarity

N/A

ID: 111234

oxo[(oxoscandio)oxy]scandium

$$$$ Data

M. F.

O3Sc2

Suppliers	Catalog Number
Sigma Aldrich	307874 294020
MP Biomedicals	05218284

Database	Data ID
Wikipedia	Scandium(III)_sulfide Scandium_oxide
PubChem	4583683

M. W.

137.91002

CAS

12166-29-9

Similarity

N/A

ID: 111235

9-(aminomethyl)-7-[(3-hydroxy-2-phenylpropanoyl)oxy]-3-oxa-9-azatricyclo[3.3.1.0...

$$$$ Data

M. F.

C17H23BrN2O5

Suppliers	Catalog Number
MP Biomedicals	05218285

Database	Data ID
PubChem	44135704

M. W.

415.27892

CAS

Similarity

N/A

ID: 111236

(argentiotellanyl)silver

$$$$ Data

M. F.

Ag2Te

Suppliers	Catalog Number
Sigma Aldrich	400645
MP Biomedicals	05218288

Database	Data ID
PubChem	6914515

M. W.

343.3364

CAS

12002-99-2

Similarity

N/A

ID: 111237

sodium 3,4,5,6-tetrahydroxyoxane-2-carboxylate

$$$$ Data

M. F.

C6H9NaO7

Suppliers	Catalog Number
MP Biomedicals	05218295

Database	Data ID
PubChem	5102882

M. W.

216.12123

CAS

9005-38-3

Similarity

N/A

ID: 111238

sodium alumanoylolate

$$$$ Data

M. F.

AlHNaO2

Suppliers	Catalog Number
MP Biomedicals	05218296

Database	Data ID
PubChem	518680

M. W.

82.978048

CAS

1302-42-7

Similarity

N/A

ID: 111239

potassium hexadecanoate

$$$$ Data

M. F.

C16H31KO2

Suppliers	Catalog Number
Sigma Aldrich	35179
MP Biomedicals	05218304

Database	Data ID
PubChem	23676743

M. W.

294.51444

CAS

2624-31-9

Similarity

N/A

ID: 111240

dipotassium selenite

$$$$ Data

M. F.

K2O3Se

Suppliers	Catalog Number
MP Biomedicals	05218305
Alfa Aesar	39436

Database	Data ID
PubChem	150192

M. W.

205.1548

CAS

10431-47-7

Similarity

N/A

ID: 111241

potassium 2-(hydroxymethoxy)benzene-1-sulfonate

$$$$ Data

M. F.

C7H7KO5S

Suppliers	Catalog Number
MP Biomedicals	05218311

Database	Data ID
PubChem	23674755

M. W.

242.29078

CAS

1321-14-8

Similarity

N/A

ID: 111242

propane-1,2-dithiol

$$$$ Data

M. F.

C3H8S2

Suppliers	Catalog Number
MP Biomedicals	05218314

Database	Data ID
Wikipedia	1,2-Propanedithiol
PubChem	61217

M. W.

108.22562

CAS

814-67-5

Similarity

N/A

ID: 111243

dipotassium [(oxidodioxotungstenio)oxy]-$l^{5}-silanoylolate

$$$$ Data

M. F.

K2O6SiW

Suppliers	Catalog Number
MP Biomedicals	05218326

Database	Data ID
PubChem	25113534

M. W.

386.1185

CAS

Similarity

N/A

ID: 111244

3-methylpent-4-en-2-ol

$$$$ Data

M. F.

C6H12O

Suppliers	Catalog Number
MP Biomedicals	05218328

Database	Data ID
PubChem	544701

M. W.

100.15888

CAS

Similarity

N/A

ID: 111245

dipotassium hexafluorosilanediuide

$$$$ Data

M. F.

F6K2Si

Suppliers	Catalog Number
Sigma Aldrich	336661 60322
MP Biomedicals	05218329
Alfa Aesar	44495 89023

Database	Data ID
PubChem	61851

M. W.

220.2725192

CAS

16871-90-2

Similarity

N/A

ID: 111246

potassium formate

$$$$ Data

M. F.

CHKO2

Suppliers	Catalog Number
Sigma Aldrich	78716 60246 294454 (more...)
MP Biomedicals	05218334
Alfa Aesar	A14551

Database	Data ID
Wikipedia	Potassium_formate
PubChem	2735122

M. W.

84.11574

CAS

590-29-4

Similarity

N/A

ID: 111247

disamarium(3+) ion trioxalate

$$$$ Data

M. F.

C6O12Sm2

Suppliers	Catalog Number
MP Biomedicals	05218337

Database	Data ID
PubChem	165093

M. W.

564.777

CAS

14175-03-2

Similarity

N/A

ID: 111248

sodium hexafluoro-$l^{5}-arsanuide

$$$$ Data

M. F.

AsF6Na

Suppliers	Catalog Number
Sigma Aldrich	223719
MP Biomedicals	05218348
Alfa Aesar	88517

Database	Data ID
PubChem	14205726

M. W.

211.9017892

CAS

12005-86-6

Similarity

N/A

ID: 111249

oxosilanylidene

$$$$ Data

M. F.

OSi

Suppliers	Catalog Number
MP Biomedicals	05218354
Alfa Aesar	22729 36347 89430 (more...)

Database	Data ID
PubChem	66241

M. W.

44.0849

CAS

10097-28-6

Similarity

N/A

ID: 111250

disamarium(3+) ion tricarbonate

$$$$ Data

M. F.

C3O9Sm2

Suppliers	Catalog Number
MP Biomedicals	05218356
Alfa Aesar	13177

Database	Data ID
PubChem	165370

M. W.

480.7467

CAS

38245-37-3

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