Chembase list of 866358 unique molecular structures

22-chloro-4,5,9,10,14,15,19,20-octaethyl-21,23,24,25-tetraaza-22-ferrahexacyclo[...

$$$$

M. F.

C36H54ClFeN4

Suppliers	Catalog Number
Sigma Aldrich	257532

Database

Data ID

M. W.

634.13876

CAS

28755-93-3

Similarity

N/A

ID: 149002

2,3,6-trichlorobenzaldehyde

$$$$ Data

M. F.

C7H3Cl3O

Suppliers	Catalog Number
Sigma Aldrich	292311
Chemik	CHB26600

Database	Data ID
PubChem	20781

M. W.

209.45712

CAS

4659-47-6

Similarity

N/A

ID: 149003

1,1,2,2,3-pentachlorocyclopropane

$$$$ Data

M. F.

C3HCl5

Suppliers	Catalog Number
Sigma Aldrich	293458

Database	Data ID
PubChem	22631

M. W.

214.30504

CAS

6262-51-7

Similarity

N/A

ID: 149004

7,16-dibenzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane

$$$$ Data

M. F.

C26H38N2O4

Suppliers	Catalog Number
Sigma Aldrich	294721 39075

Database	Data ID
PubChem	3308751

M. W.

442.59092

CAS

69703-25-9

Similarity

N/A

ID: 149005

trichlorolanthanum

$$$$ Data

M. F.

Cl3La

Suppliers	Catalog Number
Sigma Aldrich	449830 298182

Database	Data ID
PubChem	64735

M. W.

245.2645

CAS

10099-58-8

Similarity

N/A

ID: 149006

2,3-dibromopropanoyl chloride

$$$$ Data

M. F.

C3H3Br2ClO

Suppliers	Catalog Number
Sigma Aldrich	300373 34315
Alfa Aesar	A17712
Enamine	EN300-121881

Database	Data ID
PubChem	86790

M. W.

250.31632

CAS

18791-02-1

Similarity

N/A

ID: 149007

2-butyl-1,3,2-dioxaborinane

$$$$ Data

M. F.

C7H15BO2

Suppliers	Catalog Number
Sigma Aldrich	328189

Database	Data ID
PubChem	286985

M. W.

142.0038

CAS

30169-71-2

Similarity

N/A

ID: 149008

tribromo(²H)methane

$$$$ Data

M. F.

CHBr3

Suppliers	Catalog Number
Sigma Aldrich	329320

Database	Data ID
PubChem	102348

M. W.

252.73064

CAS

2909-52-6

Similarity

N/A

ID: 149009

2,4-dicyano-3-methylpentanediamide

$$$$ Data

M. F.

C8H10N4O2

Suppliers	Catalog Number
Sigma Aldrich	192910

Database	Data ID
PubChem	95498

M. W.

194.1906

CAS

5447-66-5

Similarity

N/A

ID: 149010

3-(4-chlorophenoxy)benzaldehyde

$$$$ Data

M. F.

C13H9ClO2

Suppliers	Catalog Number
Sigma Aldrich	195308

Database	Data ID
PubChem	616015

M. W.

232.66236

CAS

69770-20-3

Similarity

N/A

ID: 149011

dichlorocalcium hydrate

$$$$ Data

M. F.

CaCl2H2O

Suppliers	Catalog Number
Sigma Aldrich	202940

Database	Data ID
PubChem	16211463

M. W.

128.99928

CAS

22691-02-7

Similarity

N/A

ID: 149012

5-amino-2-methoxyphenol

$$$$ Data

M. F.

C7H9NO2

Suppliers	Catalog Number
Sigma Aldrich	262110
Alfa Aesar	L10234
Bide Pharmatech	BD5075

Database	Data ID
PubChem	74314

M. W.

139.15186

CAS

1687-53-2

Similarity

N/A

ID: 149013

triethyl arsorite

$$$$ Data

M. F.

C6H15AsO3

Suppliers	Catalog Number
Sigma Aldrich	272744
Alfa Aesar	31498

Database	Data ID
PubChem	76591

M. W.

210.1031

CAS

3141-12-6

Similarity

N/A

ID: 149014

disodium 2-[(carboxylatomethyl)(2-{3,10,13-trioxo-2,11,12-trioxa-5,8-diaza-1-fer...

$$$$ Data

M. F.

C14H20FeN3Na2O11

Suppliers	Catalog Number
Sigma Aldrich	274593

Database	Data ID
PubChem	71311377

M. W.

508.14664

CAS

Similarity

N/A

ID: 149015

erbium(3+) ion pentahydrate trinitrate

$$$$ Data

M. F.

ErH10N3O14

Suppliers	Catalog Number
Sigma Aldrich	298166
Alfa Aesar	11306 12920

Database	Data ID
PubChem	53249207

M. W.

443.3501

CAS

10031-51-3

Similarity

N/A

ID: 149016

(2-phenoxyethoxy)benzene

$$$$ Data

M. F.

C14H14O2

Suppliers	Catalog Number
Sigma Aldrich	140287 43141
Alfa Aesar	B20865
Bide Pharmatech	BD53407

Database	Data ID
PubChem	7713

M. W.

214.25976

CAS

104-66-5

Similarity

N/A

ID: 149017

(3aS,7aS)-octahydro-2-benzofuran-1,3-dione

$$$$ Data

M. F.

C8H10O3

Suppliers	Catalog Number
Sigma Aldrich	148296

Database	Data ID
PubChem	12261141

M. W.

154.1632

CAS

14166-21-3

Similarity

N/A

ID: 149018

ethoxythallane

$$$$ Data

M. F.

C2H5OTl

Suppliers	Catalog Number
Sigma Aldrich	149845

Database	Data ID
PubChem	16684436

M. W.

249.4438

CAS

20398-06-5

Similarity

N/A

ID: 149019

3-methyl-1,3-oxazolidin-2-one

$$$$ Data

M. F.

C4H7NO2

Suppliers	Catalog Number
Sigma Aldrich	228001
A&J Pharmtech	AJA-O12204 AJA-O12870

Database	Data ID
PubChem	29831

M. W.

101.10388

CAS

19836-78-3

Similarity

N/A

ID: 149020

2-(oxolan-2-ylmethoxy)oxane; 3-(oxolan-2-ylmethoxy)oxane

$$$$ Data

M. F.

C20H36O6

Suppliers	Catalog Number
Sigma Aldrich	T12807

Database	Data ID
PubChem	71311378

M. W.

372.49624

CAS

710-14-5

Similarity

N/A

ID: 149021

propan-2-yl 2-methylbutanoate

$$$$ Data

M. F.

C8H16O2

Suppliers	Catalog Number
Sigma Aldrich	W369918

Database	Data ID
PubChem	522214

M. W.

144.21144

CAS

66576-71-4

Similarity

N/A

ID: 149022

furan-2-ylmethyl butanoate

$$$$ Data

M. F.

C9H12O3

Suppliers	Catalog Number
Sigma Aldrich	W501700

Database	Data ID
PubChem	61167

M. W.

168.18978

CAS

623-21-2

Similarity

N/A

ID: 149023

1-acetyl-5-bromo-4-chloro-1H-indol-3-yl acetate

$$$$ Data

M. F.

C12H9BrClNO3

Suppliers	Catalog Number
Sigma Aldrich	139076 16675
Alfa Aesar	43367

Database	Data ID
PubChem	76416

M. W.

330.56176

CAS

3030-06-6

Similarity

N/A

ID: 149024

2,1-benzoxazole

$$$$ Data

M. F.

C7H5NO

Suppliers	Catalog Number
Sigma Aldrich	144517

Database	Data ID
PubChem	67498

M. W.

119.1207

CAS

271-58-9

Similarity

N/A

ID: 149025

2-carbamimidoylacetamide hydrochloride

$$$$ Data More

M. F.

C3H8ClN3O

Suppliers	Catalog Number
Sigma Aldrich	176516
Alfa Aesar	B25569
Enamine	EN300-20705

Database	Data ID
PubChem	3084595

M. W.

137.56812

CAS

34570-17-7

Similarity

N/A

ID: 149026

(4-butoxyphenyl)methanol

$$$$ Data

M. F.

C11H16O2

Suppliers	Catalog Number
Sigma Aldrich	184241
Chemik	CHB63151

Database	Data ID
PubChem	80346

M. W.

180.24354

CAS

6214-45-5

Similarity

N/A

ID: 149027

3-chloro-2,2-dimethylpropan-1-ol

$$$$ Data

M. F.

C5H11ClO

Suppliers	Catalog Number
Sigma Aldrich	189316

Database	Data ID
PubChem	83407

M. W.

122.59324

CAS

13401-56-4

Similarity

N/A

ID: 149028

(1S,2S,4R)-bicyclo[2.2.1]heptan-2-yl formate

$$$$ Data

M. F.

C8H12O2

Suppliers	Catalog Number
Sigma Aldrich	192937

Database	Data ID
PubChem	11869233

M. W.

140.17968

CAS

41498-71-9

Similarity

N/A

ID: 149029

(2-methyl-3,5-dinitrophenyl)methanol

$$$$ Data

M. F.

C8H8N2O5

Suppliers	Catalog Number
Sigma Aldrich	196541

Database	Data ID
PubChem	600986

M. W.

212.15952

CAS

80866-94-0

Similarity

N/A

ID: 149030

calcium hydrate dinitrate

$$$$ Data

M. F.

CaH2N2O7

Suppliers	Catalog Number
Sigma Aldrich	202967

Database	Data ID
PubChem	16211464

M. W.

182.10308

CAS

35054-52-5

Similarity

N/A

ID: 149031

chlorotrimethylgermane

$$$$ Data

M. F.

C3H9ClGe

Suppliers	Catalog Number
Sigma Aldrich	211729
Alfa Aesar	34129

Database	Data ID
PubChem	73723

M. W.

153.19656

CAS

1529-47-1

Similarity

N/A

ID: 149032

trichloroethanecarbonyl isocyanate

$$$$ Data

M. F.

C3Cl3NO2

Suppliers	Catalog Number
Sigma Aldrich	217328 91095
Alfa Aesar	L00226

Database	Data ID
PubChem	76400

M. W.

188.3966

CAS

3019-71-4

Similarity

N/A

ID: 149033

dioxotungstendiol

$$$$ Data

M. F.

H2O4W

Suppliers	Catalog Number
Sigma Aldrich	459062 223328 95420
Alfa Aesar	82118

Database	Data ID
PubChem	1152

M. W.

249.85348

CAS

7783-03-1

Similarity

N/A

ID: 149034

4-tetradecylaniline

$$$$ Data

M. F.

C20H35N

Suppliers	Catalog Number
Sigma Aldrich	233552

Database	Data ID
PubChem	145224

M. W.

289.4986

CAS

91323-12-5

Similarity

N/A

ID: 149035

ethynylsodium

$$$$ Data

M. F.

C2HNa

Suppliers	Catalog Number
Sigma Aldrich	249572

Database	Data ID
PubChem	2733336

M. W.

48.01911

CAS

1066-26-8

Similarity

N/A

ID: 149036

1,4,8,11-tetrathiacyclotetradecane

$$$$ Data

M. F.

C10H20S4

Suppliers	Catalog Number
Sigma Aldrich	250724

Database	Data ID
PubChem	300560

M. W.

268.5258

CAS

24194-61-4

Similarity

N/A

ID: 149037

1-tert-butyl 4-methyl butanedioate

$$$$ Data

M. F.

C9H16O4

Suppliers	Catalog Number
Sigma Aldrich	556025

Database	Data ID
PubChem	139819

M. W.

188.22094

CAS

14734-25-9

Similarity

N/A

ID: 149038

5-phenyloxolan-2-one

$$$$ Data

M. F.

C10H10O2

Suppliers	Catalog Number
Sigma Aldrich	176451
Alfa Aesar	B24364

Database	Data ID
PubChem	13884

M. W.

162.1852

CAS

1008-76-0

Similarity

N/A

ID: 149039

boranylidenetriethylamine

$$$$ Data

M. F.

C6H17BN

Suppliers	Catalog Number
Sigma Aldrich	178977 15589

Database	Data ID
PubChem	10197661

M. W.

114.01688

CAS

1722-26-5

Similarity

N/A

ID: 149040

tricyclohexylmethanol

$$$$ Data

M. F.

C19H34O

Suppliers	Catalog Number
Sigma Aldrich	180580

Database	Data ID
PubChem	87240

M. W.

278.47266

CAS

17687-74-0

Similarity

N/A

ID: 149041

(3R,5S,7s)-adamantan-1-ylmethanol

$$$$ Data

M. F.

C11H18O

Suppliers	Catalog Number
Sigma Aldrich	184209 01828

Database	Data ID
PubChem	64556

M. W.

166.26002

CAS

770-71-8

Similarity

N/A

ID: 149042

2,4,4-trimethylpentan-1-ol

$$$$ Data

M. F.

C8H18O

Suppliers	Catalog Number
Sigma Aldrich	186678

Database	Data ID
PubChem	85984

M. W.

130.22792

CAS

16325-63-6

Similarity

N/A

ID: 149043

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

$$$$ Data

M. F.

C8H8ClNO2

Suppliers	Catalog Number
Sigma Aldrich	191779

Database	Data ID
PubChem	2724031

M. W.

185.60762

CAS

66424-91-7

Similarity

N/A

ID: 149044

4-(hexyloxy)phenol

$$$$ Data

M. F.

C12H18O2

Suppliers	Catalog Number
Sigma Aldrich	222127
Alfa Aesar	A11711

Database	Data ID
PubChem	29354

M. W.

194.27012

CAS

18979-55-0

Similarity

N/A

ID: 149045

N-(trimethylsilyl)acetamide

$$$$ Data

M. F.

C5H13NOSi

Suppliers	Catalog Number
Sigma Aldrich	223298 92745
Alfa Aesar	A13884

Database	Data ID
PubChem	25989

M. W.

131.24832

CAS

13435-12-6

Similarity

N/A

ID: 149046

butan-2-yl(chloro)magnesium

$$$$ Data

M. F.

C4H9ClMg

Suppliers	Catalog Number
Sigma Aldrich	224421 20196

Database	Data ID
PubChem	84884

M. W.

116.87226

CAS

15366-08-2

Similarity

N/A

ID: 149047

azonan-2-one

$$$$ Data

M. F.

C8H15NO

Suppliers	Catalog Number
Sigma Aldrich	123277
Alfa Aesar	A18621

Database	Data ID
PubChem	13632

M. W.

141.2108

CAS

935-30-8

Similarity

N/A

ID: 149048

dibutyl phosphonate

$$$$ Data

M. F.

C8H19O3P

Suppliers	Catalog Number
Sigma Aldrich	125938 34820

Database	Data ID
PubChem	6327349

M. W.

194.208421

CAS

1809-19-4

Similarity

N/A

ID: 149049

λ²-iron(2+) ion bis(3-(dimethylsilyl)cyclopenta-2,4-dien-1-ide)

$$$$ Data

M. F.

C14H22FeSi2

Suppliers	Catalog Number
Sigma Aldrich	540404

Database	Data ID
PubChem	71311380

M. W.

302.34048

CAS

1295-15-4

Similarity

N/A

ID: 149050

$$$$ Data

M. F.

C25H21ClP

Suppliers	Catalog Number
Sigma Aldrich	549371

Database	Data ID
PubChem	70671

M. W.

387.861001

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