Chembase list of 866358 unique molecular structures

$$$$ Data

M. F.

C15H15NO4S

Suppliers	Catalog Number
Matrix Scientific	062978
Life Chemicals	F1386-0344

Database	Data ID
PubChem	2049578

M. W.

305.3489

CAS

887202-40-6

Similarity

N/A

ID: 57802

4-[butyl(methyl)sulfamoyl]benzoic acid

$$$$ Data

M. F.

C12H17NO4S

Suppliers	Catalog Number
Matrix Scientific	062979

Database	Data ID
PubChem	2049580

M. W.

271.33268

CAS

Similarity

N/A

ID: 57803

4-(azepane-1-sulfonyl)benzoic acid

$$$$ Data

M. F.

C13H17NO4S

Suppliers	Catalog Number
Matrix Scientific	062980
Enamine	EN300-00385

Database	Data ID
PubChem	863546

M. W.

283.34338

CAS

17420-68-7

Similarity

N/A

ID: 57804

4-[(2,6-dimethylpiperidin-1-yl)sulfonyl]benzoic acid

$$$$ Data

M. F.

C14H19NO4S

Suppliers	Catalog Number
Matrix Scientific	062981

Database	Data ID
PubChem	18072150

M. W.

297.36996

CAS

Similarity

N/A

ID: 57805

2-amino-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

$$$$ Data

M. F.

C10H14N2OS

Suppliers	Catalog Number
ChemBridge	5604513
Matrix Scientific	062982

Database	Data ID
PubChem	3656430

M. W.

210.29596

CAS

38201-62-6

Similarity

N/A

ID: 57806

2-(4-hydroxyphenoxy)propanoic acid

$$$$ Data

M. F.

C9H10O4

Suppliers	Catalog Number
Sigma Aldrich	328995
Matrix Scientific	062983

Database	Data ID
PubChem	101182

M. W.

182.1733

CAS

67648-61-7

Similarity

N/A

ID: 57807

2-(piperidin-3-yl)ethan-1-amine

$$$$ Data

M. F.

C7H16N2

Suppliers	Catalog Number
Matrix Scientific	062984

Database	Data ID
PubChem	4070606

M. W.

128.21534

CAS

90000-30-9

Similarity

N/A

ID: 57808

(Z)-N-[1-(1,3-thiazol-4-yl)ethylidene]hydroxylamine

$$$$ Data

M. F.

C5H6N2OS

Suppliers	Catalog Number
Matrix Scientific	062985

Database	Data ID
PubChem	6290901

M. W.

142.17894

CAS

Similarity

N/A

ID: 57809

N-[(3Z)-2,3-dihydro-1-benzofuran-3-ylidene]hydroxylamine

$$$$ Data

M. F.

C8H7NO2

Suppliers	Catalog Number
Matrix Scientific	062986

Database	Data ID
PubChem	15562109

M. W.

149.14668

CAS

Similarity

N/A

ID: 57810

1-(4-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

$$$$ Data

M. F.

C19H18N2O2

Suppliers	Catalog Number
Matrix Scientific	062987
InterBioScreen	STOCK1N-06937

Database	Data ID
PubChem	3149730

M. W.

306.35842

CAS

Similarity

N/A

ID: 57811

4,5-bis(morpholin-4-yl)cyclohexa-3,5-diene-1,2-dione

$$$$ Data

M. F.

C14H18N2O4

Suppliers	Catalog Number
Matrix Scientific	062988

Database	Data ID
PubChem	253742

M. W.

278.30372

CAS

Similarity

N/A

ID: 57812

1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

$$$$ Data

M. F.

C9H10N2O

Suppliers	Catalog Number
Matrix Scientific	062989
A&J Pharmtech	AJA-O11628

Database	Data ID
PubChem	231553

M. W.

162.1885

CAS

3097-21-0

Similarity

N/A

ID: 57813

1-(morpholin-4-yl)butane-1,3-dione

$$$$ Data

M. F.

C8H13NO3

Suppliers	Catalog Number
Matrix Scientific	062990
Enamine	EN300-01364

Database	Data ID
PubChem	85550

M. W.

171.19372

CAS

16695-54-8

Similarity

N/A

ID: 57814

17-oxapentacyclo[6.6.5.0^{2,7}.0^{9,14}.0^{15,19}]nonadeca-2(7),3,5,9(14),10,12-...

$$$$ Data

M. F.

C18H12O3

Suppliers	Catalog Number
Matrix Scientific	062991
Apollo Scientific	OR28460

Database	Data ID
PubChem	138503

M. W.

276.28608

CAS

Similarity

N/A

ID: 57815

3-(4-bromo-1H-pyrazol-1-yl)propanamide

$$$$ Data

M. F.

C6H8BrN3O

Suppliers	Catalog Number
ChemBridge	4035065
Matrix Scientific	062992

Database	Data ID
PubChem	45791238

M. W.

218.05122

CAS

1177349-02-8

Similarity

N/A

ID: 57816

2-(trimethyl-1H-pyrazol-1-yl)acetohydrazide

$$$$ Data

M. F.

C8H14N4O

Suppliers	Catalog Number
ChemBridge	4035453
Matrix Scientific	062993

Database	Data ID
PubChem	45791252

M. W.

182.22296

CAS

1177340-00-9

Similarity

N/A

ID: 57817

3-(1H-pyrazol-1-yl)propanehydrazide

$$$$ Data

M. F.

C6H10N4O

Suppliers	Catalog Number
Matrix Scientific	062994

Database	Data ID
PubChem	45791259

M. W.

154.1698

CAS

1177300-40-1

Similarity

N/A

ID: 57818

5-amino-2-cyclohexyl-2,3-dihydro-1H-pyrazol-3-one

$$$$ Data

M. F.

C9H15N3O

Suppliers	Catalog Number
Matrix Scientific	062995

Database	Data ID
PubChem	46318268

M. W.

181.2349

CAS

Similarity

N/A

ID: 57819

ethyl 2-(1H-imidazol-1-yl)acetate

$$$$ Data

M. F.

C7H10N2O2

Suppliers	Catalog Number
Matrix Scientific	062996
Enamine	EN300-84507

Database	Data ID
PubChem	3798501

M. W.

154.1665

CAS

17450-34-9

Similarity

N/A

ID: 57820

2-(1H-imidazol-1-yl)acetohydrazide

$$$$ Data

M. F.

C5H8N4O

Suppliers	Catalog Number
ChemBridge	4023168
Matrix Scientific	062997

Database	Data ID
PubChem	960605

M. W.

140.14322

CAS

56563-00-9

Similarity

N/A

ID: 57821

ethyl 4-(1H-indol-3-yl)-2,4-dioxobutanoate

$$$$ Data

M. F.

C14H13NO4

Suppliers	Catalog Number
Matrix Scientific	062998
InterBioScreen	BB_NC-2127 STOCK1N-74067

Database	Data ID
PubChem	604155

M. W.

259.25732

CAS

Similarity

N/A

ID: 57822

5-(1H-indol-3-yl)-1H-pyrazole-3-carboxylic acid

$$$$ Data

M. F.

C12H9N3O2

Suppliers	Catalog Number
Matrix Scientific	062999
Life Chemicals	F3379-0311

Database	Data ID
PubChem	5935360

M. W.

227.21876

CAS

Similarity

N/A

ID: 57823

5-(1H-indol-3-yl)-1,2-oxazole-3-carboxylic acid

$$$$ Data

M. F.

C12H8N2O3

Suppliers	Catalog Number
Matrix Scientific	063000

Database	Data ID
PubChem	5796549

M. W.

228.20352

CAS

Similarity

N/A

ID: 57824

1-(1H-indol-3-yl)ethan-1-amine

$$$$ Data

M. F.

C10H12N2

Suppliers	Catalog Number
Matrix Scientific	063001

Database	Data ID
PubChem	3015701

M. W.

160.21568

CAS

19955-83-0

Similarity

N/A

ID: 57825

2,2-dimethyl-3-(piperidin-1-yl)propanal

$$$$ Data

M. F.

C10H19NO

Suppliers	Catalog Number
Matrix Scientific	063002

Database	Data ID
PubChem	3135970

M. W.

169.26396

CAS

Similarity

N/A

ID: 57826

ethyl 2-(pyrrolidin-1-yl)acetate

$$$$ Data

M. F.

C8H15NO2

Suppliers	Catalog Number
Matrix Scientific	063003

Database	Data ID
PubChem	210996

M. W.

157.2102

CAS

22041-19-6

Similarity

N/A

ID: 57827

ethyl 2-(4-bromo-1H-pyrazol-1-yl)acetate

$$$$ Data

M. F.

C7H9BrN2O2

Suppliers	Catalog Number
Matrix Scientific	063004

Database	Data ID
PubChem	7017475

M. W.

233.06256

CAS

Similarity

N/A

ID: 57828

3-(5-methylthiophene-2-amido)benzoic acid

$$$$ Data

M. F.

C13H11NO3S

Suppliers	Catalog Number
Matrix Scientific	063005

Database	Data ID
PubChem	18072529

M. W.

261.29634

CAS

Similarity

N/A

ID: 57829

4-(5-methylthiophene-2-amido)benzoic acid

$$$$ Data

M. F.

C13H11NO3S

Suppliers	Catalog Number
Matrix Scientific	063006

Database	Data ID
PubChem	18071636

M. W.

261.29634

CAS

Similarity

N/A

ID: 57830

4-methyl-3-(5-methylthiophene-2-amido)benzoic acid

$$$$ Data

M. F.

C14H13NO3S

Suppliers	Catalog Number
Matrix Scientific	063007

Database	Data ID
PubChem	18073137

M. W.

275.32292

CAS

Similarity

N/A

ID: 57831

3-(5-methylthiophene-3-amido)benzoic acid

$$$$ Data

M. F.

C13H11NO3S

Suppliers	Catalog Number
Matrix Scientific	063008

Database	Data ID
PubChem	45032974

M. W.

261.29634

CAS

Similarity

N/A

ID: 57832

4-methyl-3-(5-methylthiophene-3-amido)benzoic acid

$$$$ Data

M. F.

C14H13NO3S

Suppliers	Catalog Number
Matrix Scientific	063009

Database	Data ID
PubChem	45032975

M. W.

275.32292

CAS

Similarity

N/A

ID: 57833

4-methyl-3-[2-(thiophen-2-yl)acetamido]benzoic acid

$$$$ Data

M. F.

C14H13NO3S

Suppliers	Catalog Number
Matrix Scientific	063010

Database	Data ID
PubChem	16796034

M. W.

275.32292

CAS

Similarity

N/A

ID: 57834

N-{[4-(dimethylamino)phenyl]methyl}adamantan-1-amine

$$$$ Data

M. F.

C19H28N2

Suppliers	Catalog Number
Matrix Scientific	063011

Database	Data ID
PubChem	2941746

M. W.

284.43902

CAS

Similarity

N/A

ID: 57835

2,1,3-benzoxadiazole-4-carbaldehyde

$$$$ Data

M. F.

C7H4N2O2

Suppliers	Catalog Number
ChemBridge	4003964
Matrix Scientific	063012
TRC	B207680

Database	Data ID
PubChem	10290873

M. W.

148.11886

CAS

32863-32-4

Similarity

N/A

ID: 57836

4-bromo-2-(prop-2-en-1-yl)phenol

$$$$ Data

M. F.

C9H9BrO

Suppliers	Catalog Number
Matrix Scientific	063013

Database	Data ID
PubChem	258468

M. W.

213.07116

CAS

Similarity

N/A

ID: 57837

3-bromo-5-methyl-1H-1,2,4-triazole

$$$$ Data

M. F.

C3H4BrN3

Suppliers	Catalog Number
ChemBridge	4035332
Matrix Scientific	063014
InterBioScreen	BB_SC-10683

Database	Data ID
PubChem	141304

M. W.

161.98796

CAS

26557-90-4

Similarity

N/A

ID: 57838

methyl 3-bromo-1H-1,2,4-triazole-5-carboxylate

$$$$ Data More

M. F.

C4H4BrN3O2

Suppliers	Catalog Number
ChemBridge	4035137
Matrix Scientific	063015
InterBioScreen	BB_SC-8903

Database	Data ID
PubChem	12152084

M. W.

205.99746

CAS

704911-47-7

Similarity

N/A

ID: 57839

3-iodo-1H-1,2,4-triazole

$$$$ Data

M. F.

C2H2IN3

Suppliers	Catalog Number
Matrix Scientific	063016
InterBioScreen	BB_SC-1397
Enamine	EN300-71382

Database	Data ID
PubChem	2772094

M. W.

194.96185

CAS

7411-20-3

Similarity

N/A

ID: 57840

9-oxa-2-azaspiro[5.5]undecan-1-one

$$$$ Data

M. F.

C9H15NO2

Suppliers	Catalog Number
ChemBridge	4035020
Matrix Scientific	063017

Database	Data ID
PubChem	45791235

M. W.

169.2209

CAS

1185320-34-6

Similarity

N/A

ID: 57841

9-oxa-2-azaspiro[5.5]undecane

$$$$ Data

M. F.

C9H17NO

Suppliers	Catalog Number
ChemBridge	4020957
Matrix Scientific	063018
Enamine	EN300-86476

Database	Data ID
PubChem	21934995

M. W.

155.23738

CAS

57289-77-7

Similarity

N/A

ID: 57842

1-methyl-1,3-diazinan-2-one

$$$$ Data

M. F.

C5H10N2O

Suppliers	Catalog Number
ChemBridge	4035075
Matrix Scientific	063019

Database	Data ID
PubChem	12867748

M. W.

114.1457

CAS

10166-54-8

Similarity

N/A

ID: 57843

4-[(E)-2-(4-carboxyphenyl)diazen-1-yl]benzoic acid

$$$$ Data

M. F.

C14H10N2O4

Suppliers	Catalog Number
Matrix Scientific	063020

Database	Data ID
PubChem	11471

M. W.

270.2402

CAS

Similarity

N/A

ID: 57844

1-methyl-4-nitro-1H-pyrazole-3-carbohydrazide

$$$$ Data

M. F.

C5H7N5O3

Suppliers	Catalog Number
Matrix Scientific	063021

Database	Data ID
PubChem	3112956

M. W.

185.14078

CAS

Similarity

N/A

ID: 57845

2-[(4-chlorophenyl)amino]-4,6-dimethylpyridine-3-carbonitrile

$$$$ Data

M. F.

C14H12ClN3

Suppliers	Catalog Number
Matrix Scientific	063022

Database	Data ID
PubChem	750159

M. W.

257.71818

CAS

Similarity

N/A

ID: 57846

2-[(2,4-dimethoxyphenyl)amino]-4,6-dimethylpyridine-3-carbonitrile

$$$$ Data

M. F.

C16H17N3O2

Suppliers	Catalog Number
Matrix Scientific	063023

Database	Data ID
PubChem	892596

M. W.

283.32508

CAS

Similarity

N/A

ID: 57847

2-[(3-chlorophenyl)amino]-4,6-dimethylpyridine-3-carbonitrile

$$$$ Data

M. F.

C14H12ClN3

Suppliers	Catalog Number
Matrix Scientific	063024

Database	Data ID
PubChem	750155

M. W.

257.71818

CAS

Similarity

N/A

ID: 57848

2-[(4-ethylphenyl)amino]-4,6-dimethylpyridine-3-carbonitrile

$$$$ Data

M. F.

C16H17N3

Suppliers	Catalog Number
Matrix Scientific	063025

Database	Data ID
PubChem	820805

M. W.

251.32628

CAS

Similarity

N/A

ID: 57849

cyclododecylmethanol

$$$$ Data

M. F.

C13H26O

Suppliers	Catalog Number
Sigma Aldrich	112240
Matrix Scientific	063026

Database	Data ID
PubChem	74686

M. W.

198.34494

CAS

1892-12-2

Similarity

N/A

ID: 57850

1-[4-(2-oxo-2-phenylacetyl)phenyl]-2-phenylethane-1,2-dione

$$$$ Data

M. F.

C22H14O4

Suppliers	Catalog Number
MP Biomedicals	05207125
Matrix Scientific	063027

Database	Data ID
PubChem	137905

M. W.

342.34416

CAS

3363-97-1

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