Chembase list of 866358 unique molecular structures

5-(4-carboxy-2-nitrophenoxy)benzene-1,3-dicarboxylic acid

$$$$ Data

M. F.

C15H9NO9

Suppliers	Catalog Number
Sigma Aldrich	371726

Database	Data ID
PubChem	3411477

M. W.

347.23326

CAS

143193-46-8

Similarity

N/A

ID: 137252

(2-methylpropyl)triphenylphosphanium bromide

$$$$ Data

M. F.

C22H24BrP

Suppliers	Catalog Number
Sigma Aldrich	377503
Alfa Aesar	A17881

Database	Data ID
PubChem	2724571

M. W.

399.303721

CAS

22884-29-3

Similarity

N/A

ID: 137253

$$$$ Data

M. F.

C13H19N2O3

Suppliers	Catalog Number
Sigma Aldrich	253383
TRC	O871000

Database	Data ID
PubChem	189142

M. W.

251.30156

CAS

54060-41-2

Similarity

N/A

ID: 137254

dipotassium 5-(2-{1,4,6,9-tetraoxa-5-silaspiro[4.4]nonan-5-uid-5-yloxy}ethoxy)-1...

$$$$ Data

M. F.

C10H20K2O10Si2

Suppliers	Catalog Number
Sigma Aldrich	466832

Database	Data ID
PubChem	16213102

M. W.

434.6274

CAS

137704-77-9

Similarity

N/A

ID: 137255

trimethyl({[(trimethylsilyl)methyl]mercurio}methyl)silane

$$$$ Data

M. F.

C8H22HgSi2

Suppliers	Catalog Number
Sigma Aldrich	332054

Database	Data ID
PubChem	83317

M. W.

375.02128

CAS

13294-23-0

Similarity

N/A

ID: 137256

[(2R,3R,4S,5R,6R)-3,4,5-tris(benzoyloxy)-6-isothiocyanatooxan-2-yl]methyl benzoa...

$$$$ Data

M. F.

C35H27NO9S

Suppliers	Catalog Number
Sigma Aldrich	335622 86729

Database	Data ID
PubChem	11966661

M. W.

637.65518

CAS

132413-50-4

Similarity

N/A

ID: 137257

triethyl(methyl)azanium bromide

$$$$ Data

M. F.

C7H18BrN

Suppliers	Catalog Number
Sigma Aldrich	90485 358770
Bide Pharmatech	BD139994

Database	Data ID
PubChem	3083778

M. W.

196.12852

CAS

2700-16-5

Similarity

N/A

ID: 137258

5,7,13,15-tetra-tert-butyl-10-fluoro-2-methyl-9,11-dioxa-10-phosphatricyclo[10.4...

$$$$ Data

M. F.

C30H44FO2P

Suppliers	Catalog Number
Sigma Aldrich	370487

Database	Data ID
PubChem	86348

M. W.

486.6413242

CAS

118337-09-0

Similarity

N/A

ID: 137259

selanylidenemercury

$$$$ Data

M. F.

HHgSe

Suppliers	Catalog Number
Sigma Aldrich	400718

Database	Data ID
PubChem	88609

M. W.

280.55794

CAS

20601-83-6

Similarity

N/A

ID: 137260

6,7-dimethyl-4-oxo-4H-chromene-3-carbonitrile

$$$$ Data

M. F.

C12H9NO2

Suppliers	Catalog Number
Sigma Aldrich	401935

Database	Data ID
PubChem	736018

M. W.

199.20536

CAS

94978-86-6

Similarity

N/A

ID: 137261

tert-butyl(chloro)magnesium

$$$$ Data

M. F.

C4H9ClMg

Suppliers	Catalog Number
Sigma Aldrich	364657 224499 364649

Database	Data ID
PubChem	2724198

M. W.

116.87226

CAS

677-22-5

Similarity

N/A

ID: 137262

2-sulfobenzoic acid hydrate

$$$$ Data

M. F.

C7H8O6S

Suppliers	Catalog Number
Sigma Aldrich	245224
Alfa Aesar	B23381

Database	Data ID
PubChem	24820382

M. W.

220.19982

CAS

123333-68-6

Similarity

N/A

ID: 137263

$$$$

M. F.

C10H11ClZr

Suppliers	Catalog Number
Sigma Aldrich	414662

Database

Data ID

M. W.

257.87134

CAS

80789-51-1

Similarity

N/A

ID: 137264

[(2S)-3-hydroxy-2-methylpropyl]triphenylphosphanium bromide

$$$$ Data

M. F.

C22H24BrOP

Suppliers	Catalog Number
Sigma Aldrich	325082

Database	Data ID
PubChem	22866139

M. W.

415.303121

CAS

81658-46-0

Similarity

N/A

ID: 137265

osmium

$$$$ Data

M. F.

Suppliers	Catalog Number
Sigma Aldrich	263257 327409 372765
Alfa Aesar	42239 12446 13871 (more...)

Database	Data ID
PubChem	23937

M. W.

190.23

CAS

7440-04-2

Similarity

N/A

ID: 137266

gold palladium platinum

$$$$ Data

M. F.

AuPdPt

Suppliers	Catalog Number
Sigma Aldrich	403369 403377
Alfa Aesar	89726

Database	Data ID
PubChem	16212590

M. W.

498.46455

CAS

Similarity

N/A

ID: 137267

sodium hexadecanoate

$$$$ Data

M. F.

C16H31NaO2

Suppliers	Catalog Number
Sigma Aldrich	P9767 286907 76165

Database	Data ID
PubChem	2735111

M. W.

278.40591

CAS

408-35-5

Similarity

N/A

ID: 137268

sodium (1-¹³C)butanoate

$$$$ Data

M. F.

C4H7NaO2

Suppliers	Catalog Number
Sigma Aldrich	292656

Database	Data ID
PubChem	23719282

M. W.

111.07960484

CAS

62601-04-1

Similarity

N/A

ID: 137269

2-(4-chlorophenyl)propanoic acid

$$$$ Data

M. F.

C9H9ClO2

Suppliers	Catalog Number
Sigma Aldrich	154105 650714
Alfa Aesar	L06020

Database	Data ID
PubChem	102525

M. W.

184.61956

CAS

938-95-4

Similarity

N/A

ID: 137270

difluorodimercurane

$$$$ Data

M. F.

F2Hg2

Suppliers	Catalog Number
Sigma Aldrich	339318

Database	Data ID
PubChem	4084556

M. W.

439.1768064

CAS

13967-25-4

Similarity

N/A

ID: 137271

deca-1,9-diene

$$$$ Data

M. F.

C10H18

Suppliers	Catalog Number
Sigma Aldrich	118303 347841 30469
Alfa Aesar	31207
T&W Pharma.	TW000043

Database	Data ID
PubChem	15439

M. W.

138.24992

CAS

1647-16-1

Similarity

N/A

ID: 137272

tetraammonium hexacyanoirontetrauide hydrate

$$$$ Data

M. F.

C6H18FeN10O

Suppliers	Catalog Number
Sigma Aldrich	225991 09810

Database	Data ID
PubChem	71310041

M. W.

302.11852

CAS

14481-29-9

Similarity

N/A

ID: 137273

1,1-dichloropropan-2-one

$$$$ Data

M. F.

C3H4Cl2O

Suppliers	Catalog Number
Sigma Aldrich	10877 227145 35038 (more...)
Alfa Aesar	L10367

Database	Data ID
PubChem	10567

M. W.

126.96926

CAS

513-88-2

Similarity

N/A

ID: 137274

1-azabicyclo[2.2.2]octan-3-ol

$$$$ Data

M. F.

C7H13NO

Suppliers	Catalog Number
Sigma Aldrich	Q1875 253340 55121

Database	Data ID
PubChem	15381

M. W.

127.18422

CAS

1619-34-7

Similarity

N/A

ID: 137275

(2Z)-pent-2-enenitrile

$$$$ Data

M. F.

C5H7N

Suppliers	Catalog Number
Sigma Aldrich	318175

Database	Data ID
PubChem	6433944

M. W.

81.11578

CAS

25899-50-7

Similarity

N/A

ID: 137276

1,3-dichlorobut-2-ene

$$$$ Data

M. F.

C4H6Cl2

Suppliers	Catalog Number
Sigma Aldrich	159328
Alfa Aesar	L20334

Database	Data ID
PubChem	13556

M. W.

124.99644

CAS

926-57-8

Similarity

N/A

ID: 137277

(2Z)-1,4-dichlorobut-2-ene

$$$$ Data

M. F.

C4H6Cl2

Suppliers	Catalog Number
Sigma Aldrich	195707 35587
Alfa Aesar	A18956
TRC	D433980

Database	Data ID
PubChem	6432115

M. W.

124.99644

CAS

1476-11-5

Similarity

N/A

ID: 137278

1,5-dimethyl-2-(4-methylphenyl)-2,3-dihydro-1H-pyrazol-3-one

$$$$ Data

M. F.

C12H14N2O

Suppliers	Catalog Number
Sigma Aldrich	214051
Bide Pharmatech	BD239481

Database	Data ID
PubChem	91854

M. W.

202.25236

CAS

56430-08-1

Similarity

N/A

ID: 137279

3-sulfanylbutan-2-ol

$$$$ Data

M. F.

C4H10OS

Suppliers	Catalog Number
Sigma Aldrich	264792 W350206
Enamine	EN300-94822

Database	Data ID
PubChem	62087

M. W.

106.1866

CAS

54812-86-1

Similarity

N/A

ID: 137280

2,3-bis(pyridin-2-yl)butane-2,3-diol

$$$$ Data

M. F.

C14H16N2O2

Suppliers	Catalog Number
Sigma Aldrich	269441

Database	Data ID
PubChem	579625

M. W.

244.28904

CAS

58052-51-0

Similarity

N/A

ID: 137281

4-methyl-1,2,4-triazolidine-3,5-dione

$$$$ Data

M. F.

C3H5N3O2

Suppliers	Catalog Number
Sigma Aldrich	276197

Database	Data ID
PubChem	177735

M. W.

115.0907

CAS

16312-79-1

Similarity

N/A

ID: 137282

barium(2+) ion bis(pentafluorobenzene-1-sulfonate)

$$$$ Data

M. F.

C12BaF10O6S2

Suppliers	Catalog Number
Sigma Aldrich	282340

Database	Data ID
PubChem	22251536

M. W.

631.565832

CAS

71735-31-4

Similarity

N/A

ID: 137283

phenylmercurol phenylmercurio nitrate

$$$$ Data

M. F.

C12H11Hg2NO4

Suppliers	Catalog Number
Sigma Aldrich	225975 79135 PS202

Database	Data ID
PubChem	16683092

M. W.

634.40004

CAS

8003-05-2

Similarity

N/A

ID: 137284

dioxoplatinum; bis(triphenylphosphane)

$$$$ Data

M. F.

C36H30O2P2Pt

Suppliers	Catalog Number
Sigma Aldrich	249947

Database	Data ID
PubChem	11136413

M. W.

751.647722

CAS

15614-67-2

Similarity

N/A

ID: 137285

sodium 4-aminonaphthalene-1-sulfonate hydrate

$$$$ Data

M. F.

C10H10NNaO4S

Suppliers	Catalog Number
Sigma Aldrich	102563 70862

Database	Data ID
PubChem	23680482

M. W.

263.24547

CAS

123333-48-2

Similarity

N/A

ID: 137286

6-(dimethylamino)-4-hydroxynaphthalene-2-sulfonic acid

$$$$ Data

M. F.

C12H13NO4S

Suppliers	Catalog Number
Sigma Aldrich	161829

Database	Data ID
PubChem	80417

M. W.

267.30092

CAS

6259-50-3

Similarity

N/A

ID: 137287

[dimethyl(prop-2-en-1-yl)silyl]bis(propan-2-yl)amine

$$$$ Data

M. F.

C11H25NSi

Suppliers	Catalog Number
Sigma Aldrich	417157

Database	Data ID
PubChem	4396161

M. W.

199.4084

CAS

106948-24-7

Similarity

N/A

ID: 137288

λ²-ruthenium(2+) ion bis(pentamethylcyclopenta-2,4-dien-1-ide)

$$$$ Data

M. F.

C20H30Ru

Suppliers	Catalog Number
Sigma Aldrich	442062

Database	Data ID
PubChem	50919663

M. W.

371.5222

CAS

84821-53-4

Similarity

N/A

ID: 137289

naphthalene-1,4,5,8-tetracarboxylic acid hydrate

$$$$ Data

M. F.

C14H10O9

Suppliers	Catalog Number
Sigma Aldrich	130095

Database	Data ID
PubChem	66776672

M. W.

322.2238

CAS

199926-43-7

Similarity

N/A

ID: 137290

(4-chlorophenyl)diphenylsulfanium trifluoromethanesulfonate

$$$$ Data

M. F.

C19H14ClF3O3S2

Suppliers	Catalog Number
Sigma Aldrich	527033

Database	Data ID
PubChem	16213838

M. W.

446.8908696

CAS

255056-43-0

Similarity

N/A

ID: 137291

manganese(1+) ion 3-acetylcyclopenta-2,4-dien-1-ide tris(methanidylidyneoxidaniu...

$$$$ Data

M. F.

C10H7MnO4

Suppliers	Catalog Number
Sigma Aldrich	529842

Database	Data ID
PubChem	12618807

M. W.

246.098229

CAS

12116-28-8

Similarity

N/A

ID: 137292

(1,2-¹³C₂)butanedioic acid

$$$$ Data

M. F.

C4H6O4

Suppliers	Catalog Number
Sigma Aldrich	491977

Database	Data ID
PubChem	16213532

M. W.

120.07334968

CAS

94641-55-1

Similarity

N/A

ID: 137293

1,4-diethenylbenzene; 1-(chloromethyl)-4-(5-phenylpentyl)benzene; ethenylbenzene

$$$$ Data

M. F.

C36H39Cl

Suppliers	Catalog Number
Sigma Aldrich	513776

Database	Data ID
PubChem	16213742

M. W.

507.14786

CAS

Similarity

N/A

ID: 137294

(3S,7aS)-3,7a-diphenyl-hexahydropyrrolo[2,1-b][1,3]oxazol-5-one

$$$$ Data

M. F.

C18H17NO2

Suppliers	Catalog Number
Sigma Aldrich	458538

Database	Data ID
PubChem	854037

M. W.

279.33308

CAS

161970-71-4

Similarity

N/A

ID: 137295

N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-2,2-dimethyl-6-(prop-2-en-1-yloxy)-hexahydro-2H-...

$$$$ Data

M. F.

C14H20F3NO6

Suppliers	Catalog Number
Sigma Aldrich	468126

Database	Data ID
PubChem	15104980

M. W.

355.3069096

CAS

139629-59-7

Similarity

N/A

ID: 137296

(²H₃)amine

$$$$ Data

M. F.

H3N

Suppliers	Catalog Number
Sigma Aldrich	485373

Database	Data ID
PubChem	16213285

M. W.

18.0239289

CAS

22364-56-3

Similarity

N/A

ID: 137297

sodium (4-¹³C)butanoate

$$$$ Data

M. F.

C4H7NaO2

Suppliers	Catalog Number
Sigma Aldrich	492019

Database	Data ID
PubChem	23696289

M. W.

111.07960484

CAS

286367-75-7

Similarity

N/A

ID: 137298

N-methyl-N-phenylformamide

$$$$ Data

M. F.

C8H9NO

Suppliers	Catalog Number
Sigma Aldrich	493139

Database	Data ID
PubChem	15620819

M. W.

136.15581484

CAS

61655-07-0

Similarity

N/A

ID: 137299

4-ethylbenzene-1-sulfonamide; silanone

$$$$ Data

M. F.

C8H13NO3SSi

Suppliers	Catalog Number
Sigma Aldrich	537934

Database	Data ID
PubChem	45052148

M. W.

231.34422

CAS

1173021-99-2

Similarity

N/A

ID: 137300

(2S)-4-chloro-S-(4-methylphenyl)-3-oxo-1-phenylbutane-2-sulfonamido

$$$$ Data

M. F.

C17H18ClNO3S

Suppliers	Catalog Number
Sigma Aldrich	T4376 857254

Database	Data ID
PubChem	439647

M. W.

351.84772

CAS

402-71-1

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