Chembase list of 866358 unique molecular structures

$$$$ Data

M. F.

C12H20

Suppliers	Catalog Number
Matrix Scientific	063682

Database	Data ID
PubChem	522637

M. W.

164.2872

CAS

770-69-4

Similarity

N/A

ID: 58502

5,7-dimethyladamantane-1,3-dicarboxylic acid

$$$$ Data

M. F.

C14H20O4

Suppliers	Catalog Number
Matrix Scientific	063683

Database	Data ID
PubChem	2842771

M. W.

252.3062

CAS

13928-68-2

Similarity

N/A

ID: 58503

1,3-dibromoadamantane

$$$$ Data

M. F.

C10H14Br2

Suppliers	Catalog Number
Matrix Scientific	063684
TRC	D422875
Enamine	EN300-99195

Database	Data ID
PubChem	265790

M. W.

294.02616

CAS

876-53-9

Similarity

N/A

ID: 58504

2-(adamantan-2-ylidene)-2-cyanoacetic acid

$$$$ Data

M. F.

C13H15NO2

Suppliers	Catalog Number
Matrix Scientific	063685

Database	Data ID
PubChem	2843285

M. W.

217.2637

CAS

Similarity

N/A

ID: 58505

8-bromo-9H-purin-6-amine

$$$$ Data More

M. F.

C5H4BrN5

Suppliers	Catalog Number
MP Biomedicals	02190161
Matrix Scientific	063686
InterBioScreen	BB_NC-0819

Database	Data ID
PubChem	81457

M. W.

214.02276

CAS

6974-78-3

Similarity

N/A

ID: 58506

4-[2-(4-aminophenyl)ethyl]phenol

$$$$ Data

M. F.

C14H15NO

Suppliers	Catalog Number
Matrix Scientific	063687

Database	Data ID
PubChem	24721526

M. W.

213.275

CAS

Similarity

N/A

ID: 58507

1-(adamantan-1-yl)pyrrolidin-2-one

$$$$ Data

M. F.

C14H21NO

Suppliers	Catalog Number
Matrix Scientific	063688

Database	Data ID
PubChem	3010156

M. W.

219.32264

CAS

Similarity

N/A

ID: 58508

1-(3-hydroxyadamantan-1-yl)azepan-2-one

$$$$ Data

M. F.

C16H25NO2

Suppliers	Catalog Number
Matrix Scientific	063689

Database	Data ID
PubChem	46318339

M. W.

263.3752

CAS

Similarity

N/A

ID: 58509

1-(adamantan-1-yl)azepan-2-one

$$$$ Data

M. F.

C16H25NO

Suppliers	Catalog Number
Matrix Scientific	063690

Database	Data ID
PubChem	3694003

M. W.

247.3758

CAS

Similarity

N/A

ID: 58510

3-(adamantan-1-yl)pentane-2,4-dione

$$$$ Data

M. F.

C15H22O2

Suppliers	Catalog Number
ChemBridge	4013914
Matrix Scientific	063691

Database	Data ID
PubChem	584545

M. W.

234.33398

CAS

102402-84-6

Similarity

N/A

ID: 58511

2-methyladamantan-2-ol

$$$$ Data

M. F.

C11H18O

Suppliers	Catalog Number
Alfa Aesar	A16588
Matrix Scientific	063692

Database	Data ID
PubChem	136545

M. W.

166.26002

CAS

702-98-7

Similarity

N/A

ID: 58512

adamantan-1-ylmethanol

$$$$ Data More

M. F.

C11H18O

Suppliers	Catalog Number
ChemBridge	4013930
Alfa Aesar	B23831
Matrix Scientific	063693

Database	Data ID
PubChem	64556

M. W.

166.26002

CAS

770-71-8

Similarity

N/A

ID: 58513

2-(adamantan-1-yl)ethan-1-ol

$$$$ Data

M. F.

C12H20O

Suppliers	Catalog Number
ChemBridge	4013991
Alfa Aesar	L09318
Matrix Scientific	063694

Database	Data ID
PubChem	110810

M. W.

180.2866

CAS

6240-11-5

Similarity

N/A

ID: 58514

2-(3,5-dimethyladamantan-1-yl)acetic acid

$$$$ Data

M. F.

C14H22O2

Suppliers	Catalog Number
Matrix Scientific	063695

Database	Data ID
PubChem	4067589

M. W.

222.32328

CAS

Similarity

N/A

ID: 58515

3,5-dimethyladamantan-1-ol

$$$$ Data

M. F.

C12H20O

Suppliers	Catalog Number
Matrix Scientific	063696

Database	Data ID
PubChem	265793

M. W.

180.2866

CAS

707-37-9

Similarity

N/A

ID: 58516

adamantan-2-ol

$$$$ Data

M. F.

C10H16O

Suppliers	Catalog Number
Alfa Aesar	A10697
Matrix Scientific	063697
Apollo Scientific	OR28840

Database	Data ID
PubChem	64149

M. W.

152.23344

CAS

700-57-2

Similarity

N/A

ID: 58517

3-(4-formyl-3,5-dimethyl-1H-pyrazol-1-yl)propanoic acid

$$$$ Data

M. F.

C9H12N2O3

Suppliers	Catalog Number
Matrix Scientific	063698
InterBioScreen	BB_SC-9296
Enamine	EN300-65595

Database	Data ID
PubChem	30491485

M. W.

196.20318

CAS

Similarity

N/A

ID: 58518

5-bromopyridine-2,3-dicarboxylic acid

$$$$ Data

M. F.

C7H4BrNO4

Suppliers	Catalog Number
Matrix Scientific	063699
Bide Pharmatech	BD180115

Database	Data ID
PubChem	15481066

M. W.

246.01496

CAS

98555-51-2

Similarity

N/A

ID: 58519

2-(1H-pyrazol-1-yl)propanoic acid

$$$$ Data

M. F.

C6H8N2O2

Suppliers	Catalog Number
ChemBridge	4401706
Matrix Scientific	063700
Enamine	EN300-30889

Database	Data ID
PubChem	16793133

M. W.

140.13992

CAS

956722-93-3

Similarity

N/A

ID: 58520

2-(1H-pyrazol-1-yl)propanamide

$$$$ Data

M. F.

C6H9N3O

Suppliers	Catalog Number
Matrix Scientific	063701

Database	Data ID
PubChem	25248322

M. W.

139.15516

CAS

Similarity

N/A

ID: 58521

2-(1H-pyrazol-1-yl)propanehydrazide

$$$$ Data

M. F.

C6H10N4O

Suppliers	Catalog Number
ChemBridge	4039898
Matrix Scientific	063702

Database	Data ID
PubChem	46318340

M. W.

154.1698

CAS

1217862-45-7

Similarity

N/A

ID: 58522

ethyl 2-(trimethyl-1H-pyrazol-1-yl)propanoate

$$$$ Data

M. F.

C11H18N2O2

Suppliers	Catalog Number
Matrix Scientific	063703

Database	Data ID
PubChem	46318341

M. W.

210.27282

CAS

Similarity

N/A

ID: 58523

2-(trimethyl-1H-pyrazol-1-yl)propanoic acid

$$$$ Data

M. F.

C9H14N2O2

Suppliers	Catalog Number
Matrix Scientific	063704

Database	Data ID
PubChem	46318342

M. W.

182.21966

CAS

Similarity

N/A

ID: 58524

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

$$$$ Data

M. F.

C9H15N3O

Suppliers	Catalog Number
Matrix Scientific	063705

Database	Data ID
PubChem	46318343

M. W.

181.2349

CAS

Similarity

N/A

ID: 58525

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

$$$$ Data

M. F.

C9H16N4O

Suppliers	Catalog Number
Matrix Scientific	063706

Database	Data ID
PubChem	46318344

M. W.

196.24954

CAS

Similarity

N/A

ID: 58526

ethyl 2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)propanoate

$$$$ Data

M. F.

C12H20N2O2

Suppliers	Catalog Number
Matrix Scientific	063707

Database	Data ID
PubChem	46318345

M. W.

224.2994

CAS

Similarity

N/A

ID: 58527

2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)propanoic acid

$$$$ Data

M. F.

C10H16N2O2

Suppliers	Catalog Number
Matrix Scientific	063708

Database	Data ID
PubChem	46318346

M. W.

196.24624

CAS

Similarity

N/A

ID: 58528

2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)propanamide

$$$$ Data

M. F.

C10H17N3O

Suppliers	Catalog Number
Matrix Scientific	063709

Database	Data ID
PubChem	46318347

M. W.

195.26148

CAS

Similarity

N/A

ID: 58529

2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)propanehydrazide

$$$$ Data

M. F.

C10H18N4O

Suppliers	Catalog Number
Matrix Scientific	063710

Database	Data ID
PubChem	46318348

M. W.

210.27612

CAS

Similarity

N/A

ID: 58530

4,5-dibromo-1H-1,2,3-triazole

$$$$ Data

M. F.

C2HBr2N3

Suppliers	Catalog Number
Matrix Scientific	063711
Bide Pharmatech	BD92481
A&J Pharmtech	AJA-O11986

Database	Data ID
PubChem	312397

M. W.

226.85744

CAS

15294-81-2

Similarity

N/A

ID: 58531

4,5-diiodo-1H-1,2,3-triazole

$$$$ Data

M. F.

C2HI2N3

Suppliers	Catalog Number
Matrix Scientific	063712

Database	Data ID
PubChem	46318349

M. W.

320.85838

CAS

Similarity

N/A

ID: 58532

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

$$$$ Data

M. F.

C12H13N3O2

Suppliers	Catalog Number
Matrix Scientific	063713

Database	Data ID
PubChem	46318350

M. W.

231.25052

CAS

Similarity

N/A

ID: 58533

1-benzyl-5-methyl-1H-1,2,3-triazole-4-carboxylic acid

$$$$ Data

M. F.

C11H11N3O2

Suppliers	Catalog Number
Matrix Scientific	063714
Apollo Scientific	OR12355

Database	Data ID
PubChem	2794831

M. W.

217.22394

CAS

54698-60-1

Similarity

N/A

ID: 58534

methyl 1-(4-fluorophenoxymethyl)-1H-pyrazole-3-carboxylate

$$$$ Data

M. F.

C12H11FN2O3

Suppliers	Catalog Number
Matrix Scientific	063715

Database	Data ID
PubChem	7017512

M. W.

250.2257432

CAS

Similarity

N/A

ID: 58535

ethyl 1-(cyanomethyl)-1H-pyrazole-5-carboxylate

$$$$ Data

M. F.

C8H9N3O2

Suppliers	Catalog Number
Matrix Scientific	063716

Database	Data ID
PubChem	46318351

M. W.

179.17596

CAS

Similarity

N/A

ID: 58536

ethyl 1-(cyanomethyl)-1H-pyrazole-3-carboxylate

$$$$ Data

M. F.

C8H9N3O2

Suppliers	Catalog Number
Matrix Scientific	063717

Database	Data ID
PubChem	46318352

M. W.

179.17596

CAS

Similarity

N/A

ID: 58537

4-amino-5-hydrazinyl-4H-1,2,4-triazole-3-thiol

$$$$ Data More

M. F.

C2H6N6S

Suppliers	Catalog Number
Sigma Aldrich	162892 08095
Alfa Aesar	L00982
Matrix Scientific	063718

Database	Data ID
PubChem	2723946

M. W.

146.17424

CAS

1750-12-5

Similarity

N/A

ID: 58538

N-(4-chlorophenyl)-5-(pyrrolidin-2-yl)-1,3,4-thiadiazole-2-carboxamide

$$$$ Data

M. F.

C13H13ClN4OS

Suppliers	Catalog Number
Matrix Scientific	063719

Database	Data ID
PubChem	46318353

M. W.

308.78652

CAS

Similarity

N/A

ID: 58539

N-(2,4-difluorophenyl)-5-(piperidin-4-yl)-1,3,4-thiadiazole-2-carboxamide

$$$$ Data

M. F.

C14H14F2N4OS

Suppliers	Catalog Number
Matrix Scientific	063720

Database	Data ID
PubChem	46318354

M. W.

324.3489664

CAS

Similarity

N/A

ID: 58540

N-(3-chlorophenyl)-5-(piperidin-3-yl)-1,3,4-thiadiazole-2-carboxamide

$$$$ Data

M. F.

C14H15ClN4OS

Suppliers	Catalog Number
Matrix Scientific	063721

Database	Data ID
PubChem	46318355

M. W.

322.8131

CAS

Similarity

N/A

ID: 58541

5-(aminomethyl)-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

$$$$ Data

M. F.

C10H9FN4OS

Suppliers	Catalog Number
Matrix Scientific	063722

Database	Data ID
PubChem	46318356

M. W.

252.2680632

CAS

Similarity

N/A

ID: 58542

5-(aminomethyl)-N-(2,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide

$$$$ Data

M. F.

C10H8F2N4OS

Suppliers	Catalog Number
Matrix Scientific	063723

Database	Data ID
PubChem	46318357

M. W.

270.2585264

CAS

Similarity

N/A

ID: 58543

5-(aminomethyl)-N-phenyl-1,3,4-thiadiazole-2-carboxamide

$$$$ Data

M. F.

C10H10N4OS

Suppliers	Catalog Number
Matrix Scientific	063724

Database	Data ID
PubChem	46318358

M. W.

234.2776

CAS

Similarity

N/A

ID: 58544

N-(4-methylphenyl)-5-(piperidin-3-yl)-1,3,4-thiadiazole-2-carboxamide

$$$$ Data

M. F.

C15H18N4OS

Suppliers	Catalog Number
Matrix Scientific	063725

Database	Data ID
PubChem	46318359

M. W.

302.39462

CAS

Similarity

N/A

ID: 58545

N-(4-fluorophenyl)-5-(piperidin-3-yl)-1,3,4-thiadiazole-2-carboxamide

$$$$ Data

M. F.

C14H15FN4OS

Suppliers	Catalog Number
Matrix Scientific	063726

Database	Data ID
PubChem	46318360

M. W.

306.3585032

CAS

Similarity

N/A

ID: 58546

5-(aminomethyl)-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide

$$$$ Data

M. F.

C11H12N4OS

Suppliers	Catalog Number
Matrix Scientific	063727

Database	Data ID
PubChem	46318361

M. W.

248.30418

CAS

Similarity

N/A

ID: 58547

N-(2-fluorophenyl)-5-(piperidin-4-yl)-1,3,4-thiadiazole-2-carboxamide

$$$$ Data

M. F.

C14H15FN4OS

Suppliers	Catalog Number
Matrix Scientific	063728

Database	Data ID
PubChem	46318362

M. W.

306.3585032

CAS

Similarity

N/A

ID: 58548

N-(4-methoxyphenyl)-5-(piperidin-4-yl)-1,3,4-thiadiazole-2-carboxamide

$$$$ Data

M. F.

C15H18N4O2S

Suppliers	Catalog Number
Matrix Scientific	063729

Database	Data ID
PubChem	46318363

M. W.

318.39402

CAS

Similarity

N/A

ID: 58549

N-phenyl-5-(pyrrolidin-2-yl)-1,3,4-thiadiazole-2-carboxamide

$$$$ Data

M. F.

C13H14N4OS

Suppliers	Catalog Number
Matrix Scientific	063730

Database	Data ID
PubChem	46318365

M. W.

274.34146

CAS

Similarity

N/A

ID: 58550

N-phenyl-5-(piperidin-3-yl)-1,3,4-thiadiazole-2-carboxamide

$$$$ Data

M. F.

C14H16N4OS

Suppliers	Catalog Number
Matrix Scientific	063731

Database	Data ID
PubChem	46318366

M. W.

288.36804

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