Chembase list of 866358 unique molecular structures

$$$$ Data

M. F.

Cl5H10N5Rh

Suppliers	Catalog Number
MP Biomedicals	05217949

Database	Data ID
PubChem	25022130

M. W.

360.2834

CAS

Similarity

N/A

ID: 111152

propyl pentanoate

$$$$ Data

M. F.

C8H16O2

Suppliers	Catalog Number
MP Biomedicals	05217951

Database	Data ID
PubChem	67328

M. W.

144.21144

CAS

141-06-0

Similarity

N/A

ID: 111153

methyl 3-[10,15-diethenyl-20-(3-methoxy-3-oxopropyl)-5,9,14,19-tetramethyl-21,22...

$$$$ Data

M. F.

C36H38N4O4

Suppliers	Catalog Number
MP Biomedicals	05217953

Database	Data ID
PubChem	194637

M. W.

590.71132

CAS

5522-66-7

Similarity

N/A

ID: 111154

2-{[2-(pyridin-2-ylmethylidene)hydrazin-1-ylidene]methyl}pyridine

$$$$ Data

M. F.

C12H10N4

Suppliers	Catalog Number
MP Biomedicals	05217961

Database	Data ID
PubChem	6861553

M. W.

210.2346

CAS

Similarity

N/A

ID: 111155

tridecan-5-ol

$$$$ Data

M. F.

C13H28O

Suppliers	Catalog Number
MP Biomedicals	05217965

Database	Data ID
PubChem	143577

M. W.

200.36082

CAS

58783-82-7

Similarity

N/A

ID: 111156

(2E)-tridec-2-enal

$$$$ Data

M. F.

C13H24O

Suppliers	Catalog Number
Sigma Aldrich	W308218
MP Biomedicals	05217969

Database	Data ID
PubChem	5283363

M. W.

196.32906

CAS

7774-82-5

Similarity

N/A

ID: 111157

2-hydroxy-1,2-bis(pyridin-2-yl)ethan-1-one

$$$$ Data

M. F.

C12H10N2O2

Suppliers	Catalog Number
Sigma Aldrich	P65401
MP Biomedicals	05217981

Database	Data ID
PubChem	95624

M. W.

214.22

CAS

1141-06-6

Similarity

N/A

ID: 111158

sodium 1,3,4-trihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate

$$$$ Data

M. F.

C14H7NaO8S

Suppliers	Catalog Number
MP Biomedicals	05217982

Database	Data ID
PubChem	23684911

M. W.

358.25535

CAS

Similarity

N/A

ID: 111159

1H-pyrazole-3,5-dicarboxylic acid hydrate

$$$$ Data

M. F.

C5H6N2O5

Suppliers	Catalog Number
Sigma Aldrich	P56801
MP Biomedicals	05217999

Database	Data ID
PubChem	2723723

M. W.

174.11154

CAS

303180-11-2

Similarity

N/A

ID: 111160

pyridine-4-carbaldehyde hydrate

$$$$ Data

M. F.

C6H7NO2

Suppliers	Catalog Number
MP Biomedicals	05218002

Database	Data ID
PubChem	25022114

M. W.

125.12528

CAS

Similarity

N/A

ID: 111161

4-methylhepta-1,3-diene

$$$$ Data

M. F.

C8H14

Suppliers	Catalog Number
MP Biomedicals	05218013

Database	Data ID
PubChem	5368944

M. W.

110.19676

CAS

Similarity

N/A

ID: 111162

3-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid

$$$$ Data More

M. F.

C10H10N2O4S

Suppliers	Catalog Number
Sigma Aldrich	556890
MP Biomedicals	05218015
Bide Pharmatech	BD17711

Database	Data ID
PubChem	67060

M. W.

254.2624

CAS

119-17-5

Similarity

N/A

ID: 111163

silver(1+) ion iodate

$$$$ Data

M. F.

AgIO3

Suppliers	Catalog Number
Sigma Aldrich	339105
MP Biomedicals	05218016
Alfa Aesar	40109

Database	Data ID
Wikipedia	Silver_iodate
PubChem	165642

M. W.

282.77087

CAS

7783-97-3

Similarity

N/A

ID: 111164

silver(1+) ion 2-hydroxypropanoate hydrate

$$$$ Data

M. F.

C3H7AgO4

Suppliers	Catalog Number
MP Biomedicals	05218017

Database	Data ID
PubChem	22600159

M. W.

214.95348

CAS

15768-18-0

Similarity

N/A

ID: 111165

silver(1+) ion oxophosphinate

$$$$ Data

M. F.

AgO3P

Suppliers	Catalog Number
MP Biomedicals	05218026

Database	Data ID
PubChem	16172267

M. W.

186.840161

CAS

13465-96-8

Similarity

N/A

ID: 111166

palladium(2+) ion ethane-1,2-diamine dinitrite

$$$$ Data

M. F.

C2H8N4O4Pd

Suppliers	Catalog Number
MP Biomedicals	05218028

Database	Data ID
PubChem	44135882

M. W.

258.52932

CAS

Similarity

N/A

ID: 111167

sodium 2-(carboxymethoxy)acetate

$$$$ Data

M. F.

C4H5NaO5

Suppliers	Catalog Number
MP Biomedicals	05218036

Database	Data ID
PubChem	23688988

M. W.

156.06927

CAS

Similarity

N/A

ID: 111168

sodium iodate

$$$$ Data

M. F.

INaO3

Suppliers	Catalog Number
Sigma Aldrich	424064 S4007 71701 (more...)
MP Biomedicals	05218037
Alfa Aesar	40135

Database	Data ID
Wikipedia	Sodium_iodate
PubChem	23675764

M. W.

197.89244

CAS

7681-55-2

Similarity

N/A

ID: 111169

1-ethylcyclohexan-1-ol

$$$$ Data

M. F.

C8H16O

Suppliers	Catalog Number
MP Biomedicals	05218038
Bide Pharmatech	BD5503
A&J Pharmtech	AJA-O6781

Database	Data ID
PubChem	16021

M. W.

128.21204

CAS

1940-18-7

Similarity

N/A

ID: 111170

sodium 1-hydroxy-3-iodopropane-1-sulfonate

$$$$ Data

M. F.

C3H6INaO4S

Suppliers	Catalog Number
MP Biomedicals	05218039

Database	Data ID
PubChem	44135709

M. W.

288.03658

CAS

Similarity

N/A

ID: 111171

disodium 3-(2-hydroxy-3-methoxyphenyl)-2-[2-methoxy-4-(3-sulfonatopropyl)phenoxy...

$$$$ Data

M. F.

C20H24Na2O10S2

Suppliers	Catalog Number
MP Biomedicals	05218045

Database	Data ID
PubChem	44135711

M. W.

534.5081

CAS

8061-51-6

Similarity

N/A

ID: 111172

sodium benzenolate

$$$$ Data

M. F.

C6H5NaO

Suppliers	Catalog Number
MP Biomedicals	05218049
Alfa Aesar	B25002

Database	Data ID
PubChem	4445035

M. W.

116.09307

CAS

139-02-6

Similarity

N/A

ID: 111173

disodium 2-hydroxybutanedioate

$$$$ Data

M. F.

C4H4Na2O5

Suppliers	Catalog Number
Sigma Aldrich	M6773
MP Biomedicals	05218050

Database	Data ID
Wikipedia	Sodium_malate
PubChem	8736

M. W.

178.0511

CAS

676-46-0

Similarity

N/A

ID: 111174

sodium 4-oxopentanoate

$$$$ Data

M. F.

C5H7NaO3

Suppliers	Catalog Number
MP Biomedicals	05218051

Database	Data ID
PubChem	23662139

M. W.

138.09705

CAS

123-76-2

Similarity

N/A

ID: 111175

disodium dioxotungstenbis(olate)

$$$$ Data

M. F.

Na2O4W

Suppliers	Catalog Number
Sigma Aldrich	03799
MP Biomedicals	05218054 05218565

Database	Data ID
Wikipedia	Sodium_tungstate
PubChem	26052

M. W.

293.81714

CAS

11120-01-7

Similarity

N/A

ID: 111176

sodium 2-methylprop-2-enoate

$$$$ Data

M. F.

C4H5NaO2

Suppliers	Catalog Number
Sigma Aldrich	408212
MP Biomedicals	05218055
Alfa Aesar	L09272

Database	Data ID
PubChem	3255932

M. W.

108.07107

CAS

5536-61-8

Similarity

N/A

ID: 111177

sodium octadec-9-enoate

$$$$ Data

M. F.

C18H33NaO2

Suppliers	Catalog Number
Sigma Aldrich	26125 233978 75165
MP Biomedicals	05218057

Database	Data ID
PubChem	23676148

M. W.

304.44319

CAS

143-19-1

Similarity

N/A

ID: 111178

sodium dodecanoate

$$$$ Data

M. F.

C12H23NaO2

Suppliers	Catalog Number
Sigma Aldrich	L9755 61715
MP Biomedicals	05218065

Database	Data ID
PubChem	2735067

M. W.

222.29959

CAS

629-25-4

Similarity

N/A

ID: 111179

disodium dioxomolybdenumbis(olate)

$$$$ Data

M. F.

MoNa2O4

Suppliers	Catalog Number
Sigma Aldrich	243655
MP Biomedicals	05218066
Alfa Aesar	12209

Database	Data ID
Wikipedia	Sodium_molybdate
PubChem	61424

M. W.

205.93714

CAS

7631-95-0

Similarity

N/A

ID: 111180

sodium tetradecanoate

$$$$ Data

M. F.

C14H27NaO2

Suppliers	Catalog Number
Sigma Aldrich	M8005 70140
MP Biomedicals	05218067

Database	Data ID
PubChem	23693095

M. W.

250.35275

CAS

822-12-8

Similarity

N/A

ID: 111181

sodium (2S)-3-carboxy-2-hydroxypropanoate

$$$$ Data

M. F.

C4H5NaO5

Suppliers	Catalog Number
Sigma Aldrich	M1125
MP Biomedicals	05218073

Database	Data ID
PubChem	25113561

M. W.

156.06927

CAS

68303-40-2

Similarity

N/A

ID: 111182

trisodium hexacyanomanganesetriuide

$$$$ Data

M. F.

C6MnN6Na3

Suppliers	Catalog Number
MP Biomedicals	05218077

Database	Data ID
PubChem	25113563

M. W.

280.011759

CAS

Similarity

N/A

ID: 111183

rubidium(1+) ion nitrooxidane

$$$$ Data

M. F.

NO3Rb

Suppliers	Catalog Number
Sigma Aldrich	289299 204269 84010
MP Biomedicals	05218088
Alfa Aesar	12889 13496 10852

Database	Data ID
Wikipedia	Rubidium_nitrate
PubChem	25731

M. W.

147.4727

CAS

13126-12-0

Similarity

N/A

ID: 111184

2-({2-[(2-hydroxyphenyl)methylidene]hydrazin-1-ylidene}methyl)phenol

$$$$ Data

M. F.

C14H12N2O2

Suppliers	Catalog Number
MP Biomedicals	05218090
Alfa Aesar	A10527
TRC	S087500

Database	Data ID
PubChem	5376968

M. W.

240.25728

CAS

959-36-4

Similarity

N/A

ID: 111185

1-phenyl-3-[3-(3-phenylphenyl)phenyl]benzene

$$$$ Data

M. F.

C30H22

Suppliers	Catalog Number
MP Biomedicals	05218099

Database	Data ID
PubChem	85566

M. W.

382.49568

CAS

16716-13-5

Similarity

N/A

ID: 111186

dioxoruthenium

$$$$ Data

M. F.

O2Ru

Suppliers	Catalog Number
Sigma Aldrich	238058 63048
MP Biomedicals	05218100

Database	Data ID
Wikipedia	Ruthenium(IV)_oxide
PubChem	82848

M. W.

133.0688

CAS

12036-10-1

Similarity

N/A

ID: 111187

rhodium(3+) ion trihydrate trichloride

$$$$ Data

M. F.

Cl3O3Rh

Suppliers	Catalog Number
MP Biomedicals	05218101
Alfa Aesar	43702 11032
Bide Pharmatech	BD150383

Database	Data ID
PubChem	159681

M. W.

257.2627

CAS

13569-65-8

Similarity

N/A

ID: 111188

bis(3-methylhept-3-ene)

$$$$ Data

M. F.

C16H32

Suppliers	Catalog Number
MP Biomedicals	05218103

Database	Data ID
PubChem	25021894

M. W.

224.42528

CAS

7300-03-0

Similarity

N/A

ID: 111189

triruthenoxane-1,1,3,3,5,5-hexakis(ylium) tetradecaamine hexachloride

$$$$ Data

M. F.

Cl6H42N14O2Ru3

Suppliers	Catalog Number
Sigma Aldrich	84071 526258 201731 (more...)
MP Biomedicals	05218104
Alfa Aesar	11806

Database	Data ID
PubChem	16218584

M. W.

786.35408

CAS

11103-72-3

Similarity

N/A

ID: 111190

3-(benzoyloxy)phenyl benzoate

$$$$ Data

M. F.

C20H14O4

Suppliers	Catalog Number
MP Biomedicals	05218108
Alfa Aesar	A11983

Database	Data ID
PubChem	66742

M. W.

318.32276

CAS

94-01-9

Similarity

N/A

ID: 111191

3-hydroxyphenyl benzoate

$$$$ Data More

M. F.

C13H10O3

Suppliers	Catalog Number
Sigma Aldrich	440310
MP Biomedicals	05218111
Alfa Aesar	A19150

Database	Data ID
PubChem	8690

M. W.

214.2167

CAS

136-36-7

Similarity

N/A

ID: 111192

3,7-dimethyloct-7-en-1-yl acetate

$$$$ Data

M. F.

C12H22O2

Suppliers	Catalog Number
Sigma Aldrich	W298107
MP Biomedicals	05218114

Database	Data ID
PubChem	8833

M. W.

198.30188

CAS

141-11-7

Similarity

N/A

ID: 111193

2,7-dimethyl-6-methylidenenonane

$$$$ Data

M. F.

C12H24

Suppliers	Catalog Number
MP Biomedicals	05218116

Database	Data ID
PubChem	44135648

M. W.

168.31896

CAS

Similarity

N/A

ID: 111194

2-(quinolin-2-yl)-2,3-dihydro-1H-indene-1,3-dione

$$$$ Data More

M. F.

C18H11NO2

Suppliers	Catalog Number
Sigma Aldrich	234133
MP Biomedicals	05218117
InterBioScreen	BB_SC-5451

Database	Data ID
PubChem	6731

M. W.

273.28544

CAS

8003-22-3

Similarity

N/A

ID: 111195

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

$$$$ Data

M. F.

C25H34N2O4

Suppliers	Catalog Number
MP Biomedicals	05218126

Database	Data ID
PubChem	44135900

M. W.

426.54846

CAS

Similarity

N/A

ID: 111196

[(ethenyloxy)methoxy]ethene

$$$$ Data

M. F.

C5H8O2

Suppliers	Catalog Number
MP Biomedicals	05218132

Database	Data ID
PubChem	165717

M. W.

100.11582

CAS

9003-33-2

Similarity

N/A

ID: 111197

tripotassium stiborate

$$$$ Data

M. F.

K3O4Sb

Suppliers	Catalog Number
MP Biomedicals	05218135

Database	Data ID
PubChem	21989411

M. W.

303.0525

CAS

29638-69-5

Similarity

N/A

ID: 111198

potassium 3-phenylprop-2-enoate

$$$$ Data

M. F.

C9H7KO2

Suppliers	Catalog Number
MP Biomedicals	05218138

Database	Data ID
PubChem	23675459

M. W.

186.24898

CAS

16089-48-8

Similarity

N/A

ID: 111199

praseodymium

$$$$ Data

M. F.

Suppliers	Catalog Number
Sigma Aldrich	263176 261181 261173
MP Biomedicals	05218141
Alfa Aesar	44183 13812 10305 (more...)

Database	Data ID
PubChem	23942

M. W.

140.90765

CAS

7440-10-0

Similarity

N/A

ID: 111200

dipotassium butanedioate

$$$$ Data

M. F.

C4H4K2O4

Suppliers	Catalog Number
MP Biomedicals	05218143

Database	Data ID
PubChem	164717

M. W.

194.26876

CAS

676-47-1

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