Chembase list of 866358 unique molecular structures

$$$$ Data

M. F.

C16H15NO

Suppliers	Catalog Number
Sigma Aldrich	571768

Database	Data ID
PubChem	21193598

M. W.

237.2964

CAS

41347-11-9

Similarity

N/A

ID: 152952

(2-isocyanato-1-phenylethyl)benzene

$$$$ Data

M. F.

C15H13NO

Suppliers	Catalog Number
Sigma Aldrich	571865

Database	Data ID
PubChem	12258391

M. W.

223.26982

CAS

58749-50-1

Similarity

N/A

ID: 152953

2-(2-isocyanatoethyl)-1,4-dimethoxybenzene

$$$$ Data

M. F.

C11H13NO3

Suppliers	Catalog Number
Sigma Aldrich	571679

Database	Data ID
PubChem	16213864

M. W.

207.22582

CAS

480439-35-8

Similarity

N/A

ID: 152954

4-(2-isocyanatoethyl)-1,2-dimethoxybenzene

$$$$ Data

M. F.

C11H13NO3

Suppliers	Catalog Number
Sigma Aldrich	571873

Database	Data ID
PubChem	5193991

M. W.

207.22582

CAS

35167-81-8

Similarity

N/A

ID: 152955

2,4-dichloro-1-(2-isocyanatoethyl)benzene

$$$$ Data

M. F.

C9H7Cl2NO

Suppliers	Catalog Number
Sigma Aldrich	571849

Database	Data ID
PubChem	5048475

M. W.

216.06398

CAS

480439-41-6

Similarity

N/A

ID: 152956

copper silver

$$$$ Data

M. F.

AgCu

Suppliers	Catalog Number
Sigma Aldrich	576824

Database	Data ID
PubChem	16217327

M. W.

171.4142

CAS

Similarity

N/A

ID: 152957

1,4-bis(decyloxy)benzene

$$$$ Data

M. F.

C26H46O2

Suppliers	Catalog Number
Sigma Aldrich	576514

Database	Data ID
PubChem	2753492

M. W.

390.64224

CAS

129236-97-1

Similarity

N/A

ID: 152958

triammonium hexafluorovanadiumtriuide

$$$$

M. F.

F6H12N3V

Suppliers	Catalog Number
Sigma Aldrich	573892

Database

Data ID

M. W.

219.0472992

CAS

13815-31-1

Similarity

N/A

ID: 152959

4-(bromomethyl)-2-methyl-1-nitrobenzene

$$$$ Data

M. F.

C8H8BrNO2

Suppliers	Catalog Number
Sigma Aldrich	572446

Database	Data ID
PubChem	4445978

M. W.

230.05862

CAS

141281-38-1

Similarity

N/A

ID: 152960

dipotassium hexaiodorheniumdiuide

$$$$ Data

M. F.

I6K2Re

Suppliers	Catalog Number
Sigma Aldrich	575038

Database	Data ID
PubChem	16217292

M. W.

1025.83042

CAS

19710-22-6

Similarity

N/A

ID: 152961

tripotassium hexacyanomanganesetriuide

$$$$ Data

M. F.

C6K3MnN6

Suppliers	Catalog Number
Sigma Aldrich	575011

Database	Data ID
PubChem	16217291

M. W.

328.337349

CAS

14023-90-6

Similarity

N/A

ID: 152962

tribromoerbium hydrate

$$$$ Data

M. F.

Br3ErH2O

Suppliers	Catalog Number
Sigma Aldrich	575224

Database	Data ID
PubChem	16217294

M. W.

424.98628

CAS

29843-93-4

Similarity

N/A

ID: 152963

dipotassium 2,2,6,6-tetrahydroxy-2,6-dioxo-2λ⁷,6λ⁷-diiod...

$$$$ Data

M. F.

H4I2K2NiO12

Suppliers	Catalog Number
Sigma Aldrich	575348

Database	Data ID
PubChem	16217304

M. W.

586.7235

CAS

Similarity

N/A

ID: 152964

dipotassium hydrate [(carboxylatocarbonyl)oxy]cuprio oxalate

$$$$ Data

M. F.

C4H2CuK2O9

Suppliers	Catalog Number
Sigma Aldrich	575003

Database	Data ID
PubChem	16217290

M. W.

335.79588

CAS

Similarity

N/A

ID: 152965

tribromoholmium hydrate

$$$$ Data

M. F.

Br3H2HoO

Suppliers	Catalog Number
Sigma Aldrich	575232

Database	Data ID
PubChem	16217295

M. W.

422.6576

CAS

223911-98-6

Similarity

N/A

ID: 152966

tribromodysprosium hydrate

$$$$ Data

M. F.

Br3DyH2O

Suppliers	Catalog Number
Sigma Aldrich	575240

Database	Data ID
PubChem	16217296

M. W.

420.22728

CAS

29843-91-2

Similarity

N/A

ID: 152967

tribromolanthanum hydrate

$$$$ Data

M. F.

Br3H2LaO

Suppliers	Catalog Number
Sigma Aldrich	575275

Database	Data ID
PubChem	16217299

M. W.

396.63278

CAS

224183-16-8

Similarity

N/A

ID: 152968

tribromopraseodymium hydrate

$$$$ Data

M. F.

Br3H2OPr

Suppliers	Catalog Number
Sigma Aldrich	575267

Database	Data ID
PubChem	16217298

M. W.

398.63493

CAS

225505-12-4

Similarity

N/A

ID: 152969

tribromoeuropium hydrate

$$$$ Data

M. F.

Br3EuH2O

Suppliers	Catalog Number
Sigma Aldrich	575259

Database	Data ID
PubChem	16217297

M. W.

409.69128

CAS

560069-78-5

Similarity

N/A

ID: 152970

1,2-dimethyl-3-propyl-1H-imidazol-3-ium; ditrifluoromethanesulfonylmethanidesulf...

$$$$ Data

M. F.

C12H15F9N2O6S3

Suppliers	Catalog Number
Sigma Aldrich	74305

Database	Data ID
PubChem	16218491

M. W.

550.4379288

CAS

169051-77-8

Similarity

N/A

ID: 152971

3-methyl-1-propylpyridin-1-ium; trifluoro[(trifluoromethanesulfonylazanidyl)sulf...

$$$$ Data

M. F.

C11H14F6N2O4S2

Suppliers	Catalog Number
Sigma Aldrich	30565

Database	Data ID
PubChem	16211948

M. W.

416.3602792

CAS

817575-06-7

Similarity

N/A

ID: 152972

1-butyl-3-methylpyridin-1-ium; trifluoro[(trifluoromethanesulfonylazanidyl)sulfo...

$$$$ Data

M. F.

C12H16F6N2O4S2

Suppliers	Catalog Number
Sigma Aldrich	14654

Database	Data ID
PubChem	16211286

M. W.

430.3868592

CAS

344790-86-9

Similarity

N/A

ID: 152973

oxalic acid amine hydrate

$$$$ Data

M. F.

C2H7NO5

Suppliers	Catalog Number
Sigma Aldrich	573876

Database	Data ID
PubChem	62597

M. W.

125.08068

CAS

Similarity

N/A

ID: 152974

7-amino-2-phenyl-4H-chromen-4-one

$$$$ Data

M. F.

C15H11NO2

Suppliers	Catalog Number
Sigma Aldrich	576271

Database	Data ID
PubChem	16217321

M. W.

237.25334

CAS

15847-18-4

Similarity

N/A

ID: 152975

$$$$ Data

M. F.

C7H14ClN2

Suppliers	Catalog Number
Sigma Aldrich	578282

Database	Data ID
PubChem	12293662

M. W.

161.65246

CAS

Similarity

N/A

ID: 152976

ethyl 3-(2-chlorophenyl)-3-oxopropanoate

$$$$ Data

M. F.

C11H11ClO3

Suppliers	Catalog Number
Sigma Aldrich	559091
Bide Pharmatech	BD27905
A&J Pharmtech	AJA-O6677

Database	Data ID
PubChem	292405

M. W.

226.65624

CAS

19112-35-7

Similarity

N/A

ID: 152977

7-hydroxy-4-methyl-3-phenyl-2H-chromen-2-one

$$$$ Data

M. F.

C16H12O3

Suppliers	Catalog Number
Sigma Aldrich	578312
Enamine	EN300-36439

Database	Data ID
PubChem	5356628

M. W.

252.26468

CAS

20050-76-4

Similarity

N/A

ID: 152978

1,4-dibromo-2,5-bis(decyloxy)benzene

$$$$ Data

M. F.

C26H44Br2O2

Suppliers	Catalog Number
Sigma Aldrich	578371

Database	Data ID
PubChem	5156492

M. W.

548.43436

CAS

152269-98-2

Similarity

N/A

ID: 152979

$$$$ Data

M. F.

C10H15MnNO4

Suppliers	Catalog Number
Sigma Aldrich	574058

Database	Data ID
PubChem	16217275

M. W.

268.168449

CAS

Similarity

N/A

ID: 152980

4,5,7-trihydroxy-3-phenyl-2H-chromen-2-one hydrate

$$$$ Data

M. F.

C15H12O6

Suppliers	Catalog Number
Sigma Aldrich	576425

Database	Data ID
PubChem	54712686

M. W.

288.25218

CAS

4222-02-0

Similarity

N/A

ID: 152981

6-amino-2-phenyl-4H-chromen-4-one

$$$$ Data

M. F.

C15H11NO2

Suppliers	Catalog Number
Sigma Aldrich	576263

Database	Data ID
PubChem	16217320

M. W.

237.25334

CAS

4613-53-0

Similarity

N/A

ID: 152982

7-amino-2-methyl-4H-chromen-4-one

$$$$ Data

M. F.

C10H9NO2

Suppliers	Catalog Number
Sigma Aldrich	578231

Database	Data ID
PubChem	3691231

M. W.

175.18396

CAS

30779-70-5

Similarity

N/A

ID: 152983

3-phenylpropyl propanoate

$$$$ Data

M. F.

C12H16O2

Suppliers	Catalog Number
Sigma Aldrich	W289701

Database	Data ID
PubChem	61052

M. W.

192.25424

CAS

122-74-7

Similarity

N/A

ID: 152984

4-chloro-6-methyl-2-oxo-2H-chromene-3-carbaldehyde

$$$$ Data

M. F.

C11H7ClO3

Suppliers	Catalog Number
Sigma Aldrich	550345

Database	Data ID
PubChem	1268281

M. W.

222.62448

CAS

51069-84-2

Similarity

N/A

ID: 152985

1-(5-chloro-2-hydroxyphenyl)butane-1,3-dione

$$$$ Data

M. F.

C10H9ClO3

Suppliers	Catalog Number
Sigma Aldrich	546429

Database	Data ID
PubChem	4577571

M. W.

212.62966

CAS

65897-66-7

Similarity

N/A

ID: 152986

(2R,3R,4S,5S,6R)-2-azido-6-(hydroxymethyl)oxane-3,4,5-triol

$$$$ Data

M. F.

C6H11N3O5

Suppliers	Catalog Number
Sigma Aldrich	514004

Database	Data ID
PubChem	11074507

M. W.

205.16864

CAS

20379-59-3

Similarity

N/A

ID: 152987

2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-bis(2-ethylhexyl)-9H-fluoren-2-yl]-1,3,2-diox...

$$$$ Data

M. F.

C35H52B2O4

Suppliers	Catalog Number
Sigma Aldrich	572071

Database	Data ID
PubChem	4250633

M. W.

558.40698

CAS

344782-49-6

Similarity

N/A

ID: 152988

2-methyl-4-propyl-1,3-oxathiane

$$$$ Data

M. F.

C8H16OS

Suppliers	Catalog Number
Sigma Aldrich	W357804
Alfa Aesar	B22630
Bide Pharmatech	BD76993

Database	Data ID
PubChem	101010

M. W.

160.27704

CAS

67715-80-4

Similarity

N/A

ID: 152989

ethyl 3-(3-bromophenyl)-3-oxopropanoate

$$$$ Data

M. F.

C11H11BrO3

Suppliers	Catalog Number
Sigma Aldrich	559261

Database	Data ID
PubChem	179368

M. W.

271.10724

CAS

21575-91-7

Similarity

N/A

ID: 152990

ethyl 3-(2-iodophenyl)-3-oxopropanoate

$$$$ Data

M. F.

C11H11IO3

Suppliers	Catalog Number
Sigma Aldrich	559075

Database	Data ID
PubChem	4143714

M. W.

318.10771

CAS

90034-85-8

Similarity

N/A

ID: 152991

ethyl 3-(4-iodophenyl)-3-oxopropanoate

$$$$ Data

M. F.

C11H11IO3

Suppliers	Catalog Number
Sigma Aldrich	559199
Bide Pharmatech	BD127756

Database	Data ID
PubChem	3593589

M. W.

318.10771

CAS

63131-30-6

Similarity

N/A

ID: 152992

bis(cyclopenta-2,4-dien-1-ide); dimethylhafniumbis(ylium)

$$$$ Data

M. F.

C12H16Hf

Suppliers	Catalog Number
Sigma Aldrich	557056

Database	Data ID
PubChem	71311577

M. W.

338.74544

CAS

37260-88-1

Similarity

N/A

ID: 152993

ethyl 3-(4-chlorophenyl)-3-oxopropanoate

$$$$ Data

M. F.

C11H11ClO3

Suppliers	Catalog Number
Sigma Aldrich	559210
Enamine	EN300-68992

Database	Data ID
PubChem	101336

M. W.

226.65624

CAS

2881-63-2

Similarity

N/A

ID: 152994

ethyl 3-(4-bromophenyl)-3-oxopropanoate

$$$$ Data

M. F.

C11H11BrO3

Suppliers	Catalog Number
Sigma Aldrich	559202
Bide Pharmatech	BD0502

Database	Data ID
PubChem	2757149

M. W.

271.10724

CAS

26510-95-2

Similarity

N/A

ID: 152995

ethyl 3-(3-iodophenyl)-3-oxopropanoate

$$$$ Data

M. F.

C11H11IO3

Suppliers	Catalog Number
Sigma Aldrich	559229

Database	Data ID
PubChem	2759369

M. W.

318.10771

CAS

68332-33-2

Similarity

N/A

ID: 152996

6-fluoro-2-methyl-4H-chromen-4-one

$$$$ Data

M. F.

C10H7FO2

Suppliers	Catalog Number
Sigma Aldrich	543772

Database	Data ID
PubChem	3345946

M. W.

178.1597832

CAS

75487-84-2

Similarity

N/A

ID: 152997

ethyl 3-(3-chlorophenyl)-3-oxopropanoate

$$$$ Data

M. F.

C11H11ClO3

Suppliers	Catalog Number
Sigma Aldrich	559288
Enamine	EN300-115242

Database	Data ID
PubChem	2757831

M. W.

226.65624

CAS

33167-21-4

Similarity

N/A

ID: 152998

ethyl 3-(2-bromophenyl)-3-oxopropanoate

$$$$ Data

M. F.

C11H11BrO3

Suppliers	Catalog Number
Sigma Aldrich	559083

Database	Data ID
PubChem	2757148

M. W.

271.10724

CAS

50671-05-1

Similarity

N/A

ID: 152999

4-(3-carboxypropanamido)benzoic acid

$$$$ Data

M. F.

C11H11NO5

Suppliers	Catalog Number
Sigma Aldrich	556114
Alfa Aesar	L17549

Database	Data ID
PubChem	765581

M. W.

237.20874

CAS

76475-62-2

Similarity

N/A

ID: 153000

8-fluoro-4H-thieno[3,2-c]chromene-2-carbohydrazide

$$$$ Data

M. F.

C12H9FN2O2S

Suppliers	Catalog Number
Sigma Aldrich	555754

Database	Data ID
PubChem	3308852

M. W.

264.2754632

CAS

351003-41-3

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