Chembase list of 866358 unique molecular structures

dichlororuthenium; ethenylbenzene; bis(tricyclohexylphosphane)

$$$$ Data

M. F.

C44H74Cl2P2Ru

Suppliers	Catalog Number
Sigma Aldrich	579726 09587

Database	Data ID
PubChem	71310248

M. W.

836.981882

CAS

172222-30-9

Similarity

N/A

ID: 139402

6-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine

$$$$ Data

M. F.

C10H11N5O

Suppliers	Catalog Number
Sigma Aldrich	579939

Database	Data ID
PubChem	34921

M. W.

217.22724

CAS

30354-91-7

Similarity

N/A

ID: 139403

4-(pyridin-4-yl)morpholine

$$$$ Data

M. F.

C9H12N2O

Suppliers	Catalog Number
Sigma Aldrich	480657
A&J Pharmtech	AJA-O1636

Database	Data ID
PubChem	4145413

M. W.

164.20438

CAS

2767-91-1

Similarity

N/A

ID: 139404

(dimethylsilyl)diethylamine

$$$$ Data

M. F.

C6H17NSi

Suppliers	Catalog Number
Sigma Aldrich	586242
Alfa Aesar	L03503

Database	Data ID
PubChem	6335300

M. W.

131.29138

CAS

13686-66-3

Similarity

N/A

ID: 139405

$$$$ Data

M. F.

C25H21BrP

Suppliers	Catalog Number
Sigma Aldrich	572926

Database	Data ID
PubChem	2734970

M. W.

432.312001

CAS

29518-68-1

Similarity

N/A

ID: 139406

1-bromo-2-[(prop-2-en-1-yloxy)methyl]benzene

$$$$ Data

M. F.

C10H11BrO

Suppliers	Catalog Number
Sigma Aldrich	586897

Database	Data ID
PubChem	13113520

M. W.

227.09774

CAS

87280-01-1

Similarity

N/A

ID: 139407

europium(3+) ion hydrate phosphate

$$$$ Data

M. F.

EuH2O5P

Suppliers	Catalog Number
Sigma Aldrich	587222

Database	Data ID
PubChem	16217374

M. W.

264.950641

CAS

14913-20-3

Similarity

N/A

ID: 139408

tribromolutetium

$$$$ Data

M. F.

Br3Lu

Suppliers	Catalog Number
Sigma Aldrich	587133

Database	Data ID
PubChem	518956

M. W.

414.6788

CAS

14456-53-2

Similarity

N/A

ID: 139409

praseodymium(3+) ion phosphate

$$$$ Data

M. F.

O4PPr

Suppliers	Catalog Number
Sigma Aldrich	587435

Database	Data ID
PubChem	3084189

M. W.

235.879011

CAS

14298-31-8

Similarity

N/A

ID: 139410

(3S)-3-(1-methyl-1H-indol-3-yl)butan-1-ol

$$$$ Data

M. F.

C13H17NO

Suppliers	Catalog Number
Sigma Aldrich	592005

Database	Data ID
PubChem	16217433

M. W.

203.28018

CAS

406920-76-1

Similarity

N/A

ID: 139411

(3S)-3-(1-methyl-1H-indol-3-yl)butanenitrile

$$$$ Data

M. F.

C13H14N2

Suppliers	Catalog Number
Sigma Aldrich	591785

Database	Data ID
PubChem	16217431

M. W.

198.26366

CAS

429689-24-7

Similarity

N/A

ID: 139412

1,3,5,7,9,11,14-heptacyclopentyl-14-{[dimethyl(3,3,3-trifluoropropyl)silyl]oxy}t...

$$$$ Data

M. F.

C40H75F3O12Si8

Suppliers	Catalog Number
Sigma Aldrich	544566

Database	Data ID
PubChem	16217070

M. W.

1029.6955096

CAS

352538-85-3

Similarity

N/A

ID: 139413

but-3-en-1-amine hydrochloride

$$$$ Data

M. F.

C4H10ClN

Suppliers	Catalog Number
Sigma Aldrich	597678

Database	Data ID
PubChem	12363007

M. W.

107.5819

CAS

17875-18-2

Similarity

N/A

ID: 139414

(5-chloropent-4-yn-1-yl)triethylsilane

$$$$ Data

M. F.

C11H21ClSi

Suppliers	Catalog Number
Sigma Aldrich	595799

Database	Data ID
PubChem	16217488

M. W.

216.82294

CAS

892156-07-9

Similarity

N/A

ID: 139415

(5-chloropent-1-yn-1-yl)trimethylsilane

$$$$ Data

M. F.

C8H15ClSi

Suppliers	Catalog Number
Sigma Aldrich	595918

Database	Data ID
PubChem	2757942

M. W.

174.7432

CAS

77113-48-5

Similarity

N/A

ID: 139416

3-fluoro-4-phenylbenzoic acid

$$$$ Data

M. F.

C13H9FO2

Suppliers	Catalog Number
Sigma Aldrich	596221

Database	Data ID
PubChem	16217493

M. W.

216.2077632

CAS

137045-30-8

Similarity

N/A

ID: 139417

trichloroiridium hydrate hydrochloride

$$$$ Data

M. F.

Cl4H3IrO

Suppliers	Catalog Number
Sigma Aldrich	595330

Database	Data ID
PubChem	16217484

M. W.

353.05222

CAS

717927-65-6

Similarity

N/A

ID: 139418

2-(thiophen-2-yl)-5-(5-{5-[5-(thiophen-2-yl)thiophen-2-yl]thiophen-2-yl}thiophen...

$$$$ Data

M. F.

C24H14S6

Suppliers	Catalog Number
Sigma Aldrich	594687

Database	Data ID
PubChem	11340899

M. W.

494.75796

CAS

88493-55-4

Similarity

N/A

ID: 139419

$$$$ Data

M. F.

C26H18ClO2

Suppliers	Catalog Number
Sigma Aldrich	598097

Database	Data ID
PubChem	16217515

M. W.

397.87292

CAS

Similarity

N/A

ID: 139420

$$$$ Data

M. F.

C21H15BrClO2

Suppliers	Catalog Number
Sigma Aldrich	592153

Database	Data ID
PubChem	16217436

M. W.

414.6996

CAS

Similarity

N/A

ID: 139421

$$$$ Data

M. F.

C23H22ClN2

Suppliers	Catalog Number
Sigma Aldrich	595020

Database	Data ID
PubChem	16217480

M. W.

361.88718

CAS

Similarity

N/A

ID: 139422

1-(4-chlorobenzoyl)-1H-1,2,3-benzotriazole

$$$$ Data

M. F.

C13H8ClN3O

Suppliers	Catalog Number
Sigma Aldrich	596701

Database	Data ID
PubChem	746939

M. W.

257.67512

CAS

4231-70-3

Similarity

N/A

ID: 139423

1-(1H-1,2,3-benzotriazol-1-yl)-3-chloropropan-1-one

$$$$ Data

M. F.

C9H8ClN3O

Suppliers	Catalog Number
Sigma Aldrich	596817

Database	Data ID
PubChem	3772668

M. W.

209.63232

CAS

304660-39-7

Similarity

N/A

ID: 139424

1-benzoyl-1H-1,2,3-benzotriazole

$$$$ Data

M. F.

C13H9N3O

Suppliers	Catalog Number
Sigma Aldrich	596590

Database	Data ID
PubChem	570059

M. W.

223.23006

CAS

4231-62-3

Similarity

N/A

ID: 139425

1H-1,2,3-benzotriazole-1-carboxamide

$$$$ Data

M. F.

C7H6N4O

Suppliers	Catalog Number
Sigma Aldrich	596485

Database	Data ID
PubChem	3773043

M. W.

162.14874

CAS

5933-29-9

Similarity

N/A

ID: 139426

1-chloro-4-(2-isothiocyanatoethyl)benzene

$$$$ Data

M. F.

C9H8ClNS

Suppliers	Catalog Number
Sigma Aldrich	591378
Alfa Aesar	L11307

Database	Data ID
PubChem	140257

M. W.

197.68452

CAS

17608-10-5

Similarity

N/A

ID: 139427

7-hydroxy-2,3-dihydro-1H-inden-1-one

$$$$ Data

M. F.

C9H8O2

Suppliers	Catalog Number
Sigma Aldrich	587052
Bide Pharmatech	BD160152

Database	Data ID
PubChem	248078

M. W.

148.15862

CAS

6968-35-0

Similarity

N/A

ID: 139428

(S)-N-[2-(1H-indol-3-yl)ethyl]-4-methylbenzene-1-sulfinamide

$$$$ Data

M. F.

C17H18N2OS

Suppliers	Catalog Number
Sigma Aldrich	588512

Database	Data ID
PubChem	45053753

M. W.

298.40262

CAS

288159-11-5

Similarity

N/A

ID: 139429

1-(6-methoxypyridin-3-yl)ethan-1-one

$$$$ Data

M. F.

C8H9NO2

Suppliers	Catalog Number
Sigma Aldrich	597767
Bide Pharmatech	BD42564
A&J Pharmtech	AJA-O32609

Database	Data ID
PubChem	10534837

M. W.

151.16256

CAS

213193-32-9

Similarity

N/A

ID: 139430

2-ethynylaniline

$$$$ Data

M. F.

C8H7N

Suppliers	Catalog Number
Sigma Aldrich	597651

Database	Data ID
PubChem	4153905

M. W.

117.14788

CAS

52670-38-9

Similarity

N/A

ID: 139431

diiodocalcium

$$$$ Data

M. F.

CaI2

Suppliers	Catalog Number
Sigma Aldrich	439797 590703 516244

Database	Data ID
PubChem	66244

M. W.

293.88694

CAS

10102-68-8

Similarity

N/A

ID: 139432

1-(5-acetyl-2,3-dihydro-1H-indol-1-yl)ethan-1-one

$$$$ Data

M. F.

C12H13NO2

Suppliers	Catalog Number
Sigma Aldrich	593273

Database	Data ID
PubChem	3280850

M. W.

203.23712

CAS

16078-35-6

Similarity

N/A

ID: 139433

1-(2-bromoethyl)-4-chlorobenzene

$$$$ Data

M. F.

C8H8BrCl

Suppliers	Catalog Number
Sigma Aldrich	651990
Bide Pharmatech	BD11102
A&J Pharmtech	AJA-O4969

Database	Data ID
PubChem	23029

M. W.

219.50612

CAS

6529-53-9

Similarity

N/A

ID: 139434

dicyano({4-[(1Z)-1-cyano-3-(diethyliminiumyl)prop-1-en-1-yl]phenyl})methanide

$$$$ Data

M. F.

C17H16N4

Suppliers	Catalog Number
Sigma Aldrich	572136

Database	Data ID
PubChem	10423585

M. W.

276.33574

CAS

174280-29-6

Similarity

N/A

ID: 139435

(2-{bis[2-(methylamino)ethyl]amino}ethyl)(methyl)amine

$$$$ Data

M. F.

C9H24N4

Suppliers	Catalog Number
Sigma Aldrich	463531

Database	Data ID
PubChem	10888709

M. W.

188.31366

CAS

65604-89-9

Similarity

N/A

ID: 139436

potassium (2,6-dimethylphenyl)trifluoroboranuide

$$$$ Data

M. F.

C8H9BF3K

Suppliers	Catalog Number
Sigma Aldrich	592943

Database	Data ID
PubChem	23692556

M. W.

212.0615696

CAS

561328-67-4

Similarity

N/A

ID: 139437

1-(2,4-dimethoxyphenyl)propan-1-one

$$$$ Data

M. F.

C11H14O3

Suppliers	Catalog Number
Sigma Aldrich	592137

Database	Data ID
PubChem	70020

M. W.

194.22706

CAS

831-00-5

Similarity

N/A

ID: 139438

5-bromo-2-hydroxy-4-methoxybenzoic acid

$$$$ Data

M. F.

C8H7BrO4

Suppliers	Catalog Number
Sigma Aldrich	593893

Database	Data ID
PubChem	16217459

M. W.

247.04278

CAS

98437-41-3

Similarity

N/A

ID: 139439

$$$$ Data

M. F.

C25H22BF4PRh

Suppliers	Catalog Number
Sigma Aldrich	590320

Database	Data ID
PubChem	16217417

M. W.

543.1260538

CAS

305367-01-5

Similarity

N/A

ID: 139440

methyl (3S)-3-(1-methyl-1H-indol-3-yl)-3-phenylpropanoate

$$$$ Data

M. F.

C19H19NO2

Suppliers	Catalog Number
Sigma Aldrich	591653

Database	Data ID
PubChem	16217428

M. W.

293.35966

CAS

429689-17-8

Similarity

N/A

ID: 139441

(3R)-3-(1-methyl-1H-indol-3-yl)-3-phenylpropanoic acid

$$$$ Data

M. F.

C18H17NO2

Suppliers	Catalog Number
Sigma Aldrich	591734

Database	Data ID
PubChem	814716

M. W.

279.33308

CAS

406920-67-0

Similarity

N/A

ID: 139442

(3S)-3-(1-methyl-1H-indol-3-yl)-3-phenylpropanal

$$$$ Data

M. F.

C18H17NO

Suppliers	Catalog Number
Sigma Aldrich	591017

Database	Data ID
PubChem	16217418

M. W.

263.33368

CAS

405873-09-8

Similarity

N/A

ID: 139443

(3R)-3-(1-methyl-1H-indol-3-yl)butanal

$$$$ Data

M. F.

C13H15NO

Suppliers	Catalog Number
Sigma Aldrich	591882

Database	Data ID
PubChem	9899133

M. W.

201.2643

CAS

405873-05-4

Similarity

N/A

ID: 139444

$$$$ Data

M. F.

C10H17N2

Suppliers	Catalog Number
Sigma Aldrich	595128

Database	Data ID
PubChem	16217481

M. W.

165.25538

CAS

Similarity

N/A

ID: 139445

1-ethynyl-2-methoxybenzene

$$$$ Data

M. F.

C9H8O

Suppliers	Catalog Number
Sigma Aldrich	467227
A&J Pharmtech	AJA-O15877

Database	Data ID
PubChem	582912

M. W.

132.15922

CAS

767-91-9

Similarity

N/A

ID: 139446

5-amino-4-oxo(5-¹³C)pentanoic acid hydrochloride

$$$$ Data

M. F.

C5H10ClNO3

Suppliers	Catalog Number
Sigma Aldrich	586757

Database	Data ID
PubChem	12358380

M. W.

168.58345484

CAS

Similarity

N/A

ID: 139447

tert-butyldimethyl{[(3E)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-1-yl]ox...

$$$$ Data

M. F.

C16H33BO3Si

Suppliers	Catalog Number
Sigma Aldrich	588849
A&J Pharmtech	AJA-O32592

Database	Data ID
PubChem	16217344

M. W.

312.32792

CAS

480425-30-7

Similarity

N/A

ID: 139448

prop-2-yn-1-yl benzoate

$$$$ Data

M. F.

C10H8O2

Suppliers	Catalog Number
Sigma Aldrich	543985
Bide Pharmatech	BD227714

Database	Data ID
PubChem	336291

M. W.

160.16932

CAS

6750-04-5

Similarity

N/A

ID: 139449

1-{4-[bis(2-hydroxyethyl)amino]phenyl}eth-1-ene-1,2,2-tricarbonitrile

$$$$ Data

M. F.

C15H14N4O2

Suppliers	Catalog Number
Sigma Aldrich	572128

Database	Data ID
PubChem	4099877

M. W.

282.29726

CAS

56672-91-4

Similarity

N/A

ID: 139450

1-{3-[(4-methylphenyl)methoxy]phenyl}-3-phenyltriaz-1-ene

$$$$ Data

M. F.

C20H19N3O

Suppliers	Catalog Number
Sigma Aldrich	89102

Database	Data ID
PubChem	71310249

M. W.

317.38436

CAS

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