Chembase list of 866358 unique molecular structures

tert-butyl 4-[(1,3-benzothiazole-2-sulfonyl)methyl]piperidine-1-carboxylate

$$$$ Data

M. F.

C18H24N2O4S2

Suppliers	Catalog Number
Matrix Scientific	064490

Database	Data ID
PubChem	51342210

M. W.

396.52416

CAS

Similarity

N/A

ID: 59302

methyl 2-(4,5-diethoxy-2-nitrophenyl)acetate

$$$$ Data

M. F.

C13H17NO6

Suppliers	Catalog Number
Matrix Scientific	064491

Database	Data ID
PubChem	4712208

M. W.

283.27718

CAS

Similarity

N/A

ID: 59303

1,3-diethyl 2,2-bis(hydroxymethyl)propanedioate

$$$$ Data More

M. F.

C9H16O6

Suppliers	Catalog Number
Sigma Aldrich	198358
MP Biomedicals	05221865
Alfa Aesar	A13677

Database	Data ID
PubChem	311844

M. W.

220.21974

CAS

20605-01-0

Similarity

N/A

ID: 59304

2-(3,5-dimethyl-1H-pyrazol-1-yl)benzoic acid

$$$$ Data

M. F.

C12H12N2O2

Suppliers	Catalog Number
Matrix Scientific	064493
Apollo Scientific	OR01748

Database	Data ID
PubChem	2771849

M. W.

216.23588

CAS

27363-77-5

Similarity

N/A

ID: 59305

6-hydroxy-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one

$$$$ Data

M. F.

C7H10N2O2

Suppliers	Catalog Number
Matrix Scientific	064494

Database	Data ID
PubChem	676463

M. W.

154.1665

CAS

Similarity

N/A

ID: 59306

2-ethyl-6-hydroxy-3,4-dihydropyrimidin-4-one

$$$$ Data

M. F.

C6H8N2O2

Suppliers	Catalog Number
Matrix Scientific	064495

Database	Data ID
PubChem	520836

M. W.

140.13992

CAS

Similarity

N/A

ID: 59307

tert-butyl 2-[2-(morpholin-4-yl)pyrimidin-4-yl]pyrrolidine-1-carboxylate

$$$$ Data

M. F.

C17H26N4O3

Suppliers	Catalog Number
Matrix Scientific	064496

Database	Data ID
PubChem	51342211

M. W.

334.41334

CAS

Similarity

N/A

ID: 59308

2-(1-methyl-1H-pyrazol-4-yl)ethan-1-ol

$$$$ Data More

M. F.

C6H10N2O

Suppliers	Catalog Number
ChemBridge	4000129
Matrix Scientific	064497
Enamine	EN300-78052

Database	Data ID
PubChem	17028076

M. W.

126.1564

CAS

176661-75-9

Similarity

N/A

ID: 59309

2-methoxyethyl 4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,...

$$$$ Data

M. F.

C27H29NO6

Suppliers	Catalog Number
Matrix Scientific	064498

Database	Data ID
PubChem	2926768

M. W.

463.52226

CAS

599150-20-6

Similarity

N/A

ID: 59310

3-(1H-imidazol-2-yl)benzoic acid

$$$$ Data

M. F.

C10H8N2O2

Suppliers	Catalog Number
ChemBridge	4002464
Matrix Scientific	064499

Database	Data ID
PubChem	17852070

M. W.

188.18272

CAS

391668-62-5

Similarity

N/A

ID: 59311

1-(pyridin-2-yl)propan-2-one

$$$$ Data More

M. F.

C8H9NO

Suppliers	Catalog Number
ChemBridge	4301932
Matrix Scientific	064500
Bide Pharmatech	BD60388

Database	Data ID
PubChem	95910

M. W.

135.16316

CAS

6302/2/9

Similarity

N/A

ID: 59312

1-(2,2-diethoxyethyl)-1H-pyrazole

$$$$ Data

M. F.

C9H16N2O2

Suppliers	Catalog Number
Matrix Scientific	064501
Enamine	EN300-70807

Database	Data ID
PubChem	19616503

M. W.

184.23554

CAS

Similarity

N/A

ID: 59313

1-(2,2-diethoxyethyl)-3,5-dimethyl-1H-pyrazole

$$$$ Data

M. F.

C11H20N2O2

Suppliers	Catalog Number
Matrix Scientific	064502

Database	Data ID
PubChem	25247423

M. W.

212.2887

CAS

Similarity

N/A

ID: 59314

1-(2,2-diethoxyethyl)-3,4,5-trimethyl-1H-pyrazole

$$$$ Data

M. F.

C12H22N2O2

Suppliers	Catalog Number
Matrix Scientific	064503

Database	Data ID
PubChem	51342212

M. W.

226.31528

CAS

Similarity

N/A

ID: 59315

1-(2,2-diethoxyethyl)-4-ethyl-3,5-dimethyl-1H-pyrazole

$$$$ Data

M. F.

C13H24N2O2

Suppliers	Catalog Number
Matrix Scientific	064504

Database	Data ID
PubChem	51342213

M. W.

240.34186

CAS

Similarity

N/A

ID: 59316

4-chloro-1-(2,2-diethoxyethyl)-1H-pyrazole

$$$$ Data

M. F.

C9H15ClN2O2

Suppliers	Catalog Number
Matrix Scientific	064505
Enamine	EN300-71538

Database	Data ID
PubChem	16765259

M. W.

218.6806

CAS

Similarity

N/A

ID: 59317

4-chloro-1-(2,2-diethoxyethyl)-3,5-dimethyl-1H-pyrazole

$$$$ Data

M. F.

C11H19ClN2O2

Suppliers	Catalog Number
Matrix Scientific	064506

Database	Data ID
PubChem	51342214

M. W.

246.73376

CAS

Similarity

N/A

ID: 59318

4-bromo-1-(2,2-diethoxyethyl)-1H-pyrazole

$$$$ Data

M. F.

C9H15BrN2O2

Suppliers	Catalog Number
Matrix Scientific	064507

Database	Data ID
PubChem	19616899

M. W.

263.1316

CAS

Similarity

N/A

ID: 59319

4-bromo-1-(2,2-diethoxyethyl)-3,5-dimethyl-1H-pyrazole

$$$$ Data

M. F.

C11H19BrN2O2

Suppliers	Catalog Number
Matrix Scientific	064508

Database	Data ID
PubChem	51342215

M. W.

291.18476

CAS

Similarity

N/A

ID: 59320

1-(2,2-diethoxyethyl)-4-iodo-1H-pyrazole

$$$$ Data

M. F.

C9H15IN2O2

Suppliers	Catalog Number
Matrix Scientific	064509

Database	Data ID
PubChem	51342216

M. W.

310.13207

CAS

Similarity

N/A

ID: 59321

1-(2,2-diethoxyethyl)-4-iodo-3,5-dimethyl-1H-pyrazole

$$$$ Data

M. F.

C11H19IN2O2

Suppliers	Catalog Number
Matrix Scientific	064510

Database	Data ID
PubChem	51342217

M. W.

338.18523

CAS

Similarity

N/A

ID: 59322

1-(2,2-diethoxyethyl)-4-nitro-1H-pyrazole

$$$$ Data

M. F.

C9H15N3O4

Suppliers	Catalog Number
Matrix Scientific	064511

Database	Data ID
PubChem	25247422

M. W.

229.2331

CAS

Similarity

N/A

ID: 59323

1-(2,2-diethoxyethyl)-3-nitro-1H-pyrazole

$$$$ Data

M. F.

C9H15N3O4

Suppliers	Catalog Number
Matrix Scientific	064512

Database	Data ID
PubChem	25247425

M. W.

229.2331

CAS

Similarity

N/A

ID: 59324

2-chloro-3-(pyrrolidin-1-yl)pyrazine

$$$$ Data

M. F.

C8H10ClN3

Suppliers	Catalog Number
ChemBridge	4042870
Matrix Scientific	064513

Database	Data ID
PubChem	51072290

M. W.

183.6381

CAS

1209459-63-1

Similarity

N/A

ID: 59325

tert-butyl 4-(3-chloropyrazin-2-yl)piperazine-1-carboxylate

$$$$ Data

M. F.

C13H19ClN4O2

Suppliers	Catalog Number
Matrix Scientific	064514

Database	Data ID
PubChem	11150691

M. W.

298.76856

CAS

Similarity

N/A

ID: 59326

2-chloro-3-(piperazin-1-yl)pyrazine

$$$$ Data

M. F.

C8H11ClN4

Suppliers	Catalog Number
Matrix Scientific	064515
Bide Pharmatech	BD159619
A&J Pharmtech	AJA-O3089

Database	Data ID
PubChem	14086438

M. W.

198.65274

CAS

85386-99-8

Similarity

N/A

ID: 59327

methyl 6-ethoxy-1H-indole-2-carboxylate

$$$$ Data

M. F.

C12H13NO3

Suppliers	Catalog Number
Matrix Scientific	064516

Database	Data ID
PubChem	4715067

M. W.

219.23652

CAS

Similarity

N/A

ID: 59328

methyl 7-fluoro-3-methyl-1H-indole-2-carboxylate

$$$$ Data

M. F.

C11H10FNO2

Suppliers	Catalog Number
Matrix Scientific	064517

Database	Data ID
PubChem	51342218

M. W.

207.2010032

CAS

Similarity

N/A

ID: 59329

2-bromo-1-(1,2,5-trimethyl-1H-indol-3-yl)propan-1-one

$$$$ Data

M. F.

C14H16BrNO

Suppliers	Catalog Number
Matrix Scientific	064518

Database	Data ID
PubChem	51342219

M. W.

294.18694

CAS

Similarity

N/A

ID: 59330

2-bromo-1-(1,2-dimethyl-1H-indol-3-yl)propan-1-one

$$$$ Data

M. F.

C13H14BrNO

Suppliers	Catalog Number
Matrix Scientific	064519

Database	Data ID
PubChem	12230074

M. W.

280.16036

CAS

Similarity

N/A

ID: 59331

2-bromo-1-(5-methoxy-1H-indol-3-yl)propan-1-one

$$$$ Data

M. F.

C12H12BrNO2

Suppliers	Catalog Number
Matrix Scientific	064520

Database	Data ID
PubChem	3829809

M. W.

282.13318

CAS

Similarity

N/A

ID: 59332

2-bromo-1-(2-methyl-1H-indol-3-yl)propan-1-one

$$$$ Data

M. F.

C12H12BrNO

Suppliers	Catalog Number
Matrix Scientific	064521

Database	Data ID
PubChem	12230064

M. W.

266.13378

CAS

Similarity

N/A

ID: 59333

5,7-dimethyl-1H-indole-2-carboxylic acid

$$$$ Data

M. F.

C11H11NO2

Suppliers	Catalog Number
Matrix Scientific	064522

Database	Data ID
PubChem	4311177

M. W.

189.21054

CAS

Similarity

N/A

ID: 59334

2-methyl-2H-chromene-3-carbaldehyde

$$$$ Data

M. F.

C11H10O2

Suppliers	Catalog Number
Matrix Scientific	064523
InterBioScreen	BB_NC-0837 STOCK1N-40462

Database	Data ID
PubChem	42431

M. W.

174.1959

CAS

Similarity

N/A

ID: 59335

5-amino-1-(3,5-difluorophenyl)-1H-pyrazole-4-carboxylic acid

$$$$ Data

M. F.

C10H7F2N3O2

Suppliers	Catalog Number
Matrix Scientific	064524
InterBioScreen	BB_SC-8988

Database	Data ID
PubChem	51043501

M. W.

239.1782864

CAS

Similarity

N/A

ID: 59336

2-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-oxoacetic acid

$$$$ Data

M. F.

C14H16FNO3

Suppliers	Catalog Number
Matrix Scientific	064525

Database	Data ID
PubChem	51342220

M. W.

265.2801432

CAS

Similarity

N/A

ID: 59337

dimethyl [(4-fluorophenyl)methyl]phosphonate

$$$$ Data

M. F.

C9H12FO3P

Suppliers	Catalog Number
Matrix Scientific	064526

Database	Data ID
PubChem	23208053

M. W.

218.1619442

CAS

Similarity

N/A

ID: 59338

2-(4-oxo-3-phenyl-3,4-dihydrophthalazin-1-yl)acetic acid

$$$$ Data

M. F.

C16H12N2O3

Suppliers	Catalog Number
Matrix Scientific	064527

Database	Data ID
PubChem	12736062

M. W.

280.27808

CAS

Similarity

N/A

ID: 59339

2-(naphthalene-1-carbonyl)benzoic acid

$$$$ Data

M. F.

C18H12O3

Suppliers	Catalog Number
Matrix Scientific	064528

Database	Data ID
PubChem	78723

M. W.

276.28608

CAS

Similarity

N/A

ID: 59340

2,4-dimethoxy-5-methylbenzoic acid

$$$$ Data

M. F.

C10H12O4

Suppliers	Catalog Number
Matrix Scientific	064529

Database	Data ID
PubChem	51342221

M. W.

196.19988

CAS

Similarity

N/A

ID: 59341

2,4-dimethoxy-3-methylbenzoic acid

$$$$ Data

M. F.

C10H12O4

Suppliers	Catalog Number
Sigma Aldrich	298816
Matrix Scientific	064530

Database	Data ID
PubChem	51342222

M. W.

196.19988

CAS

60512-80-3

Similarity

N/A

ID: 59342

6-methylpyrimidin-4-ol

$$$$ Data

M. F.

C5H6N2O

Suppliers	Catalog Number
Matrix Scientific	064531
Life Chemicals	F3329-0379
A&J Pharmtech	AJA-O38764 AJA-O10044

Database	Data ID
PubChem	19043

M. W.

110.11394

CAS

156647-96-0

Similarity

N/A

ID: 59343

N-(7,8-dinitro-2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

$$$$ Data

M. F.

C10H9N3O7

Suppliers	Catalog Number
Matrix Scientific	064532

Database	Data ID
PubChem	51342223

M. W.

283.19436

CAS

Similarity

N/A

ID: 59344

1-(adamantan-1-yl)-2,2-dibromoethan-1-one

$$$$ Data

M. F.

C12H16Br2O

Suppliers	Catalog Number
Matrix Scientific	064533

Database	Data ID
PubChem	721752

M. W.

336.06284

CAS

Similarity

N/A

ID: 59345

(4-methoxyphenyl)(4-nitrophenyl)methanone

$$$$ Data

M. F.

C14H11NO4

Suppliers	Catalog Number
Alfa Aesar	B22720
Matrix Scientific	064534
Apollo Scientific	OR0578

Database	Data ID
PubChem	347772

M. W.

257.24144

CAS

1151-94-6

Similarity

N/A

ID: 59346

3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-amine

$$$$ Data

M. F.

C14H19N3

Suppliers	Catalog Number
Matrix Scientific	064535
Enamine	EN300-37124
Bide Pharmatech	BD28264

Database	Data ID
PubChem	2974132

M. W.

229.32076

CAS

285984-25-0

Similarity

N/A

ID: 59347

ethyl 5-oxo-4,5-dihydro-1,2-oxazole-4-carboxylate

$$$$ Data

M. F.

C6H7NO4

Suppliers	Catalog Number
Matrix Scientific	064536

Database	Data ID
PubChem	3292775

M. W.

157.12408

CAS

500348-26-5

Similarity

N/A

ID: 59348

5,7-dibromo-2,3-dihydro-1H-indole-2,3-dione

$$$$ Data

M. F.

C8H3Br2NO2

Suppliers	Catalog Number
Matrix Scientific	064537

Database	Data ID
PubChem	1809920

M. W.

304.92292

CAS

Similarity

N/A

ID: 59349

2-(adamantan-1-yl)-7-methyl-1H-indole

$$$$ Data

M. F.

C19H23N

Suppliers	Catalog Number
Matrix Scientific	064538

Database	Data ID
PubChem	51342224

M. W.

265.39262

CAS

Similarity

N/A

ID: 59350

2-[(dimethylamino)methyl]-4-nitrophenol

$$$$ Data

M. F.

C9H12N2O3

Suppliers	Catalog Number
Matrix Scientific	064539

Database	Data ID
PubChem	12465306

M. W.

196.20318

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