Chembase list of 866358 unique molecular structures

1-tert-butyl-4-iodo-3,5-dimethyl-1H-pyrazole

$$$$ Data

M. F.

C9H15IN2

Suppliers	Catalog Number
Apollo Scientific	OR23736

Database	Data ID
PubChem	2776935

M. W.

278.13327

CAS

Similarity

N/A

ID: 81102

1-tert-butyl-3,5-dimethyl-1H-pyrazole-4-carbaldehyde

$$$$ Data More

M. F.

C10H16N2O

Suppliers	Catalog Number
Alfa Aesar	H50480
Maybridge	CD07394
Apollo Scientific	OR23737

Database	Data ID
PubChem	2776936

M. W.

180.24684

CAS

647824-51-9

Similarity

N/A

ID: 81103

3-nitro-2,6-bis(4-nitrophenoxy)benzonitrile

$$$$ Data

M. F.

C19H10N4O8

Suppliers	Catalog Number
Apollo Scientific	OR23738

Database	Data ID
PubChem	2776937

M. W.

422.3047

CAS

Similarity

N/A

ID: 81104

2,3,3-trichloro-N'-methyl-N'-(3-nitropyridin-2-yl)prop-2-enehydrazide

$$$$ Data

M. F.

C9H7Cl3N4O3

Suppliers	Catalog Number
Apollo Scientific	OR23739

Database	Data ID
PubChem	2776938

M. W.

325.53588

CAS

Similarity

N/A

ID: 81105

2,3-dimethyldecane

$$$$ Data

M. F.

C12H26

Suppliers	Catalog Number
Apollo Scientific	OR2374

Database	Data ID
PubChem	86544

M. W.

170.33484

CAS

17312-44-6

Similarity

N/A

ID: 81106

3-bromo-2,6-dihydroxy-5-nitrobenzonitrile

$$$$ Data

M. F.

C7H3BrN2O4

Suppliers	Catalog Number
Apollo Scientific	OR23740

Database	Data ID
PubChem	2776939

M. W.

259.01372

CAS

Similarity

N/A

ID: 81107

ethyl 2-(benzylamino)propanoate

$$$$ Data

M. F.

C12H17NO2

Suppliers	Catalog Number
Maybridge	CD07620
Apollo Scientific	OR23741

Database	Data ID
PubChem	222273

M. W.

207.26888

CAS

54159-18-1

Similarity

N/A

ID: 81108

1-(4-bromophenyl)-3-[2-(tert-butylsulfanyl)phenyl]prop-2-en-1-one

$$$$ Data

M. F.

C19H19BrOS

Suppliers	Catalog Number
Apollo Scientific	OR23742

Database	Data ID
PubChem	5708758

M. W.

375.32256

CAS

Similarity

N/A

ID: 81109

3-[2-(tert-butylsulfanyl)phenyl]-1-(2,4,6-trimethylphenyl)prop-2-en-1-one

$$$$ Data

M. F.

C22H26OS

Suppliers	Catalog Number
Apollo Scientific	OR23743

Database	Data ID
PubChem	5708759

M. W.

338.50624

CAS

Similarity

N/A

ID: 81110

1,3-bis(thiophen-2-yl)prop-2-en-1-one

$$$$ Data

M. F.

C11H8OS2

Suppliers	Catalog Number
Alfa Aesar	L00857
Apollo Scientific	OR23744

Database	Data ID
PubChem	5463038

M. W.

220.31062

CAS

2309-48-0

Similarity

N/A

ID: 81111

1-iodo-2,3,4,5-tetramethylbenzene

$$$$ Data

M. F.

C10H13I

Suppliers	Catalog Number
Apollo Scientific	OR23745

Database	Data ID
PubChem	2776943

M. W.

260.11469

CAS

54509-71-6

Similarity

N/A

ID: 81112

3-iodo-1,2,4,5-tetramethylbenzene

$$$$ Data

M. F.

C10H13I

Suppliers	Catalog Number
Alfa Aesar	A15716
Apollo Scientific	OR23746

Database	Data ID
PubChem	75011

M. W.

260.11469

CAS

2100-25-6

Similarity

N/A

ID: 81113

3,3-dimethyl-1-(pyridin-2-yl)butan-2-one

$$$$ Data

M. F.

C11H15NO

Suppliers	Catalog Number
Apollo Scientific	OR23748

Database	Data ID
PubChem	2776947

M. W.

177.2429

CAS

34552-04-0

Similarity

N/A

ID: 81114

6-chloro-2-(morpholin-4-yl)-3-nitrobenzonitrile

$$$$ Data

M. F.

C11H10ClN3O3

Suppliers	Catalog Number
Apollo Scientific	OR23749

Database	Data ID
PubChem	2776948

M. W.

267.6684

CAS

Similarity

N/A

ID: 81115

2,6-dimethyldecane

$$$$ Data

M. F.

C12H26

Suppliers	Catalog Number
Apollo Scientific	OR2375

Database	Data ID
PubChem	139395

M. W.

170.33484

CAS

13150-81-7

Similarity

N/A

ID: 81116

1-[3-(1H-pyrrol-1-yl)propyl]-1H-imidazole

$$$$ Data

M. F.

C10H13N3

Suppliers	Catalog Number
Apollo Scientific	OR23750

Database	Data ID
PubChem	2776949

M. W.

175.23032

CAS

Similarity

N/A

ID: 81117

3-(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)prop-2-enoic acid

$$$$ Data

M. F.

C12H18N2O2

Suppliers	Catalog Number
Apollo Scientific	OR23751

Database	Data ID
PubChem	5708760

M. W.

222.28352

CAS

Similarity

N/A

ID: 81118

1-(3-ethynylphenyl)-3-(trichloroethenyl)urea

$$$$ Data

M. F.

C11H7Cl3N2O

Suppliers	Catalog Number
Apollo Scientific	OR23752

Database	Data ID
PubChem	2776952

M. W.

289.54508

CAS

Similarity

N/A

ID: 81119

3,5-dichlorobenzonitrile

$$$$ Data More

M. F.

C7H3Cl2N

Suppliers	Catalog Number
Sigma Aldrich	139394
Alfa Aesar	A11213
Maybridge	CD07878

Database	Data ID
PubChem	81052

M. W.

172.01142

CAS

6575-00-4

Similarity

N/A

ID: 81120

bis(2-chloroethyl) phosphonate

$$$$ Data

M. F.

C4H9Cl2O3P

Suppliers	Catalog Number
Apollo Scientific	OR23754

Database	Data ID
PubChem	6336390

M. W.

206.992221

CAS

Similarity

N/A

ID: 81121

2-chloro-N-(2,6-dibromo-4-methylphenyl)acetamide

$$$$ Data

M. F.

C9H8Br2ClNO

Suppliers	Catalog Number
Apollo Scientific	OR23756
Enamine	EN300-08071

Database	Data ID
PubChem	2063963

M. W.

341.42692

CAS

96686-53-2

Similarity

N/A

ID: 81122

4,6-dibromo-2,3-dichloroaniline

$$$$ Data

M. F.

C6H3Br2Cl2N

Suppliers	Catalog Number
Sigma Aldrich	569259
Alfa Aesar	A14961
Apollo Scientific	OR23757

Database	Data ID
PubChem	2776953

M. W.

319.80872

CAS

113571-15-6

Similarity

N/A

ID: 81123

4-hydrazinyl-3-nitrobenzonitrile

$$$$ Data

M. F.

C7H6N4O2

Suppliers	Catalog Number
Apollo Scientific	OR23759

Database	Data ID
PubChem	3526654

M. W.

178.14814

CAS

124839-61-8

Similarity

N/A

ID: 81124

2,2,3-trimethyldecane

$$$$ Data

M. F.

C13H28

Suppliers	Catalog Number
Apollo Scientific	OR2376

Database	Data ID
PubChem	112483

M. W.

184.36142

CAS

63328-09-4

Similarity

N/A

ID: 81125

4-(1-methylhydrazin-1-yl)-3-nitrobenzonitrile

$$$$ Data

M. F.

C8H8N4O2

Suppliers	Catalog Number
Apollo Scientific	OR23760

Database	Data ID
PubChem	2776956

M. W.

192.17472

CAS

130200-95-2

Similarity

N/A

ID: 81126

7-[(2-bromoprop-2-en-1-yl)oxy]-4-methyl-2H-chromen-2-one

$$$$ Data

M. F.

C13H11BrO3

Suppliers	Catalog Number
Apollo Scientific	OR23761

Database	Data ID
PubChem	342449

M. W.

295.12864

CAS

Similarity

N/A

ID: 81127

2-chloro-N-(4-chlorobenzenesulfonyl)ethanimidamide

$$$$ Data

M. F.

C8H8Cl2N2O2S

Suppliers	Catalog Number
Apollo Scientific	OR23763

Database	Data ID
PubChem	9582142

M. W.

267.13232

CAS

Similarity

N/A

ID: 81128

2-chloro-N-(3,4-dichlorobenzenesulfonyl)ethanimidamide

$$$$ Data

M. F.

C8H7Cl3N2O2S

Suppliers	Catalog Number
Apollo Scientific	OR23764

Database	Data ID
PubChem	9582143

M. W.

301.57738

CAS

Similarity

N/A

ID: 81129

2-chloro-N-(2,3,4,5-tetrachlorophenyl)acetamide

$$$$ Data

M. F.

C8H4Cl5NO

Suppliers	Catalog Number
Apollo Scientific	OR23765

Database	Data ID
PubChem	2776962

M. W.

307.38846

CAS

Similarity

N/A

ID: 81130

2-[(5-nitropyridin-2-yl)oxy]ethan-1-ol

$$$$ Data More

M. F.

C7H8N2O4

Suppliers	Catalog Number
Alfa Aesar	L09713
Maybridge	CD08075
Apollo Scientific	OR23766

Database	Data ID
PubChem	587937

M. W.

184.14942

CAS

143071-39-0

Similarity

N/A

ID: 81131

1-{[N-(4-chlorobenzenesulfonyl)carbamimidoyl]methyl}pyridin-1-ium chloride

$$$$ Data

M. F.

C13H13Cl2N3O2S

Suppliers	Catalog Number
Apollo Scientific	OR23767

Database	Data ID
PubChem	9582144

M. W.

346.23222

CAS

Similarity

N/A

ID: 81132

N-[(dimethylamino)methylidene]ethanethioamide

$$$$ Data

M. F.

C5H10N2S

Suppliers	Catalog Number
Apollo Scientific	OR23768

Database	Data ID
PubChem	2776966

M. W.

130.2113

CAS

Similarity

N/A

ID: 81133

N-[3-(dimethylamino)propyl]ethanimidamide hydroiodide

$$$$ Data

M. F.

C7H18IN3

Suppliers	Catalog Number
Apollo Scientific	OR23769

Database	Data ID
PubChem	2776967

M. W.

271.14239

CAS

Similarity

N/A

ID: 81134

2,6-dimethylundecane

$$$$ Data

M. F.

C13H28

Suppliers	Catalog Number
MP Biomedicals	05210206
Apollo Scientific	OR2377

Database	Data ID
PubChem	28453

M. W.

184.36142

CAS

17301-23-4

Similarity

N/A

ID: 81135

N-(pyridin-3-ylmethyl)ethanimidamide hydroiodide

$$$$ Data

M. F.

C8H12IN3

Suppliers	Catalog Number
Apollo Scientific	OR23770

Database	Data ID
PubChem	2776969

M. W.

277.10545

CAS

Similarity

N/A

ID: 81136

N-(pyridin-2-ylmethyl)ethanimidamide hydroiodide

$$$$ Data

M. F.

C8H12IN3

Suppliers	Catalog Number
Apollo Scientific	OR23771

Database	Data ID
PubChem	2776971

M. W.

277.10545

CAS

Similarity

N/A

ID: 81137

3-(2,2-dichloroethenyl)-4-methylphenol

$$$$ Data

M. F.

C9H8Cl2O

Suppliers	Catalog Number
Apollo Scientific	OR23773

Database	Data ID
PubChem	262679

M. W.

203.06522

CAS

Similarity

N/A

ID: 81138

2,5-dichloro-3,4-dinitrothiophene

$$$$ Data

M. F.

C4Cl2N2O4S

Suppliers	Catalog Number
Alfa Aesar	A11278
Apollo Scientific	OR23774

Database	Data ID
PubChem	350828

M. W.

243.0248

CAS

51584-21-5

Similarity

N/A

ID: 81139

4-methyl-3-(2,2,2-trichloroethyl)phenyl 4-chlorobenzene-1-sulfonate

$$$$ Data

M. F.

C15H12Cl4O3S

Suppliers	Catalog Number
Apollo Scientific	OR23775

Database	Data ID
PubChem	2776975

M. W.

414.13098

CAS

Similarity

N/A

ID: 81140

2,2-dimethyl-1-(thiophen-2-yl)propan-1-one

$$$$ Data

M. F.

C9H12OS

Suppliers	Catalog Number
Sigma Aldrich	680354
Alfa Aesar	L07560
Apollo Scientific	OR23776

Database	Data ID
PubChem	2776976

M. W.

168.25598

CAS

20409-48-7

Similarity

N/A

ID: 81141

2-(thiomorpholin-4-yl)acetonitrile

$$$$ Data

M. F.

C6H10N2S

Suppliers	Catalog Number
Maybridge	CD08254
Apollo Scientific	OR23777
Enamine	EN300-44119

Database	Data ID
PubChem	2776978

M. W.

142.222

CAS

53515-34-7

Similarity

N/A

ID: 81142

1-(2-{[2-(tert-butylsulfanyl)ethyl]carbamoyl}phenyl)triaz-2-yn-2-ium-1-ide

$$$$ Data

M. F.

C13H18N4OS

Suppliers	Catalog Number
Apollo Scientific	OR23778

Database	Data ID
PubChem	57359096

M. W.

278.37322

CAS

Similarity

N/A

ID: 81143

N-[2-(tert-butylsulfanyl)ethyl]-2,6-dichloropyridine-4-carboxamide

$$$$ Data

M. F.

C12H16Cl2N2OS

Suppliers	Catalog Number
Apollo Scientific	OR23779

Database	Data ID
PubChem	2776982

M. W.

307.23924

CAS

Similarity

N/A

ID: 81144

2,6,10-trimethyldodecane

$$$$ Data

M. F.

C15H32

Suppliers	Catalog Number
Apollo Scientific	OR2378
TRC	F102380

Database	Data ID
PubChem	19773

M. W.

212.41458

CAS

3891-98-3

Similarity

N/A

ID: 81145

N-[2-(tert-butylsulfanyl)ethyl]-2,3,3-trichloroprop-2-enamide

$$$$ Data

M. F.

C9H14Cl3NOS

Suppliers	Catalog Number
Apollo Scientific	OR23780

Database	Data ID
PubChem	2776984

M. W.

290.63756

CAS

Similarity

N/A

ID: 81146

potassium N-hydroxy-N'-oxidopropanediamide

$$$$ Data

M. F.

C3H5KN2O4

Suppliers	Catalog Number
Apollo Scientific	OR23781

Database	Data ID
PubChem	23681908

M. W.

172.1811

CAS

18872-90-7

Similarity

N/A

ID: 81147

2-[(2,2-diethoxyethyl)sulfanyl]-1,1-diethoxyethane

$$$$ Data

M. F.

C12H26O4S

Suppliers	Catalog Number
Apollo Scientific	OR23782

Database	Data ID
PubChem	2776988

M. W.

266.39744

CAS

Similarity

N/A

ID: 81148

2-(carbamimidoylsulfanyl)ethanimidamide dihydrochloride

$$$$ Data

M. F.

C3H10Cl2N4S

Suppliers	Catalog Number
Apollo Scientific	OR23785

Database	Data ID
PubChem	2776992

M. W.

205.1093

CAS

Similarity

N/A

ID: 81149

1-bromo-3,3-dimethylbutan-2-one

$$$$ Data More

M. F.

C6H11BrO

Suppliers	Catalog Number
Sigma Aldrich	245879 414131 18103
Alfa Aesar	A10655
Maybridge	CD08380

Database	Data ID
PubChem	21642

M. W.

179.05494

CAS

5469-26-1

Similarity

N/A

ID: 81150

1,1-dibromo-3,3-dimethylbutan-2-one

$$$$ Data

M. F.

C6H10Br2O

Suppliers	Catalog Number
Alfa Aesar	A16517
Apollo Scientific	OR23787

Database	Data ID
PubChem	34866

M. W.

257.951

CAS

30263-65-1

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