Chembase list of 866358 unique molecular structures

$$$$ Data More

M. F.

C11H15N

Suppliers	Catalog Number
Alfa Aesar	A14352
Matrix Scientific	064540
Maybridge	RF02091

Database	Data ID
PubChem	90878

M. W.

161.2435

CAS

23074-42-2

Similarity

N/A

ID: 59352

3-ethyladamantane-1-carboxylic acid

$$$$ Data

M. F.

C13H20O2

Suppliers	Catalog Number
ChemBridge	4013920
Matrix Scientific	064541

Database	Data ID
PubChem	2736354

M. W.

208.2967

CAS

37845-05-9

Similarity

N/A

ID: 59353

3-ethyladamantan-1-ol

$$$$ Data

M. F.

C12H20O

Suppliers	Catalog Number
Matrix Scientific	064542

Database	Data ID
PubChem	3472936

M. W.

180.2866

CAS

Similarity

N/A

ID: 59354

2-(3-ethyladamantan-1-yl)acetic acid

$$$$ Data

M. F.

C14H22O2

Suppliers	Catalog Number
Matrix Scientific	064543

Database	Data ID
PubChem	3855143

M. W.

222.32328

CAS

Similarity

N/A

ID: 59355

5-[(E)-2-(4-bromophenyl)ethenyl]benzene-1,3-diol

$$$$ Data

M. F.

C14H11BrO2

Suppliers	Catalog Number
Matrix Scientific	064544

Database	Data ID
PubChem	18475115

M. W.

291.13994

CAS

1224713-90-9

Similarity

N/A

ID: 59356

N,N-dimethyl-3,5-dinitroaniline

$$$$ Data

M. F.

C8H9N3O4

Suppliers	Catalog Number
Matrix Scientific	064545

Database	Data ID
PubChem	50936924

M. W.

211.17476

CAS

Similarity

N/A

ID: 59357

3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid

$$$$ Data

M. F.

C15H12I2O4

Suppliers	Catalog Number
Sigma Aldrich	D7032 D4317
Matrix Scientific	064546

Database	Data ID
PubChem	160565

M. W.

510.06232

CAS

1158-10-7

Similarity

N/A

ID: 59358

4-methyl-2,6-dinitroaniline

$$$$ Data

M. F.

C7H7N3O4

Suppliers	Catalog Number
Matrix Scientific	064547

Database	Data ID
PubChem	22892

M. W.

197.14818

CAS

Similarity

N/A

ID: 59359

1-benzyl-1H-indazol-3-ol

$$$$ Data More

M. F.

C14H12N2O

Suppliers	Catalog Number
Sigma Aldrich	722219
Alfa Aesar	B25366
Matrix Scientific	064548

Database	Data ID
PubChem	75181

M. W.

224.25788

CAS

2215-63-6

Similarity

N/A

ID: 59360

4-(adamantan-1-yl)phenyl acetate

$$$$ Data

M. F.

C18H22O2

Suppliers	Catalog Number
Matrix Scientific	064549

Database	Data ID
PubChem	269932

M. W.

270.36608

CAS

Similarity

N/A

ID: 59361

ethyl N-(4-nitrophenyl)carbamate

$$$$ Data

M. F.

C9H10N2O4

Suppliers	Catalog Number
Matrix Scientific	064550

Database	Data ID
PubChem	230135

M. W.

210.1867

CAS

Similarity

N/A

ID: 59362

4-hydroxy-3-[(E)-N-phenylcarboximidoyl]-2H-chromen-2-one

$$$$ Data

M. F.

C16H11NO3

Suppliers	Catalog Number
Matrix Scientific	064551

Database	Data ID
PubChem	5709940

M. W.

265.26344

CAS

Similarity

N/A

ID: 59363

2,5-diphenyl-1H-pyrrole

$$$$ Data

M. F.

C16H13N

Suppliers	Catalog Number
Matrix Scientific	064552

Database	Data ID
PubChem	244877

M. W.

219.28112

CAS

Similarity

N/A

ID: 59364

4-(adamantan-1-yl)-2-nitrophenol

$$$$ Data

M. F.

C16H19NO3

Suppliers	Catalog Number
Matrix Scientific	064553

Database	Data ID
PubChem	2942050

M. W.

273.32696

CAS

Similarity

N/A

ID: 59365

4-(bromomethyl)-3-nitrobenzoic acid

$$$$ Data More

M. F.

C8H6BrNO4

Suppliers	Catalog Number
Sigma Aldrich	423564 17604
Alfa Aesar	B25255
Matrix Scientific	064554

Database	Data ID
PubChem	132386

M. W.

260.04154

CAS

55715-03-2

Similarity

N/A

ID: 59366

methyl 3,5-dibromo-2-hydroxybenzoate

$$$$ Data

M. F.

C8H6Br2O3

Suppliers	Catalog Number
Alfa Aesar	B25077
Matrix Scientific	064555
Apollo Scientific	OR16842

Database	Data ID
PubChem	624217

M. W.

309.93944

CAS

21702-79-4

Similarity

N/A

ID: 59367

anthracene-9,10-dicarbaldehyde

$$$$ Data

M. F.

C16H10O2

Suppliers	Catalog Number
Matrix Scientific	064556

Database	Data ID
PubChem	81500

M. W.

234.2494

CAS

7044-91-9

Similarity

N/A

ID: 59368

3-(4-methoxyphenoxy)benzaldehyde

$$$$ Data

M. F.

C14H12O3

Suppliers	Catalog Number
Sigma Aldrich	195898
Alfa Aesar	B22312
Matrix Scientific	064557

Database	Data ID
PubChem	123553

M. W.

228.24328

CAS

62373-80-2

Similarity

N/A

ID: 59369

dichloro-1,2,4-thiadiazole

$$$$ Data

M. F.

C2Cl2N2S

Suppliers	Catalog Number
Matrix Scientific	064558
Apollo Scientific	OR6558

Database	Data ID
PubChem	2725055

M. W.

155.0058

CAS

2254-88-8

Similarity

N/A

ID: 59370

4-methyl-2-(1,2-oxazol-5-yl)phenol

$$$$ Data

M. F.

C10H9NO2

Suppliers	Catalog Number
Sigma Aldrich	465453
Alfa Aesar	H27204
Matrix Scientific	064559

Database	Data ID
PubChem	5802540

M. W.

175.18396

CAS

164171-56-6

Similarity

N/A

ID: 59371

4-chloro-2-(1,2-oxazol-5-yl)phenol

$$$$ Data

M. F.

C9H6ClNO2

Suppliers	Catalog Number
Sigma Aldrich	465437
Alfa Aesar	H27333
Matrix Scientific	064560

Database	Data ID
PubChem	6034613

M. W.

195.60244

CAS

86176-56-9

Similarity

N/A

ID: 59372

2-bromo-3-nitropyridine

$$$$ Data More

M. F.

C5H3BrN2O2

Suppliers	Catalog Number
Sigma Aldrich	523364
Alfa Aesar	L20019
Matrix Scientific	064561

Database	Data ID
PubChem	555054

M. W.

202.99352

CAS

19755-53-4

Similarity

N/A

ID: 59373

(10aS)-1H,3H,5H,10H,10aH-[1,3]oxazolo[3,4-b]isoquinoline-1,3-dione

$$$$ Data

M. F.

C11H9NO3

Suppliers	Catalog Number
Matrix Scientific	064562

Database	Data ID
PubChem	10932551

M. W.

203.19406

CAS

Similarity

N/A

ID: 59374

(pentafluorophenyl)boronic acid

$$$$ Data More

M. F.

C6H2BF5O2

Suppliers	Catalog Number
Sigma Aldrich	465097
Alfa Aesar	B22922
Matrix Scientific	064563

Database	Data ID
PubChem	2775922

M. W.

211.881896

CAS

1582-24-7

Similarity

N/A

ID: 59375

2-chloro-6-methylquinoline-3-carbaldehyde

$$$$ Data More

M. F.

C11H8ClNO

Suppliers	Catalog Number
Sigma Aldrich	535648
ChemBridge	4009767
Matrix Scientific	064564

Database	Data ID
PubChem	689081

M. W.

205.64032

CAS

73568-27-1

Similarity

N/A

ID: 59376

3-methoxymorpholine-4-carbaldehyde

$$$$ Data

M. F.

C6H11NO3

Suppliers	Catalog Number
Matrix Scientific	064565

Database	Data ID
PubChem	13117651

M. W.

145.15644

CAS

61020-09-5

Similarity

N/A

ID: 59377

4-hydroxy-7-methoxy-2H-chromen-2-one

$$$$ Data

M. F.

C10H8O4

Suppliers	Catalog Number
Matrix Scientific	064566
Apollo Scientific	OR61329
TRC	H946275

Database	Data ID
PubChem	54691408

M. W.

192.16812

CAS

17575-15-4

Similarity

N/A

ID: 59378

4-[2-(trimethylsilyl)ethynyl]benzaldehyde

$$$$ Data

M. F.

C12H14OSi

Suppliers	Catalog Number
Sigma Aldrich	523380
Matrix Scientific	064567
Apollo Scientific	OR01513

Database	Data ID
PubChem	2771643

M. W.

202.32446

CAS

77123-57-0

Similarity

N/A

ID: 59379

2-hydroxy-5-iodobenzaldehyde

$$$$ Data More

M. F.

C7H5IO2

Suppliers	Catalog Number
Sigma Aldrich	524328
Matrix Scientific	064568
Apollo Scientific	OR2966

Database	Data ID
PubChem	252612

M. W.

248.01787

CAS

1761-62-2

Similarity

N/A

ID: 59380

2-pentafluorophenoxyethan-1-ol

$$$$ Data

M. F.

C8H5F5O2

Suppliers	Catalog Number
Sigma Aldrich	458112
Matrix Scientific	064569
Apollo Scientific	PC0975

Database	Data ID
PubChem	603435

M. W.

228.116116

CAS

2192-55-4

Similarity

N/A

ID: 59381

2-methyl-5-nitrobenzoic acid

$$$$ Data More

M. F.

C8H7NO4

Suppliers	Catalog Number
Sigma Aldrich	638307
MP Biomedicals	05226299
Alfa Aesar	L11862

Database	Data ID
PubChem	519683

M. W.

181.14548

CAS

1975-52-6

Similarity

N/A

ID: 59382

3-[(2-hydroxyethyl)(3-methylphenyl)amino]propanenitrile

$$$$ Data

M. F.

C12H16N2O

Suppliers	Catalog Number
MP Biomedicals	05213928
Matrix Scientific	064571
Bide Pharmatech	BD140948

Database	Data ID
PubChem	67077

M. W.

204.26824

CAS

119-95-9

Similarity

N/A

ID: 59383

2,2-bis(4-chlorophenyl)acetic acid

$$$$ Data

M. F.

C14H10Cl2O2

Suppliers	Catalog Number
Sigma Aldrich	100870 35484
Matrix Scientific	064572

Database	Data ID
PubChem	6730

M. W.

281.134

CAS

83-05-6

Similarity

N/A

ID: 59384

2-amino-3-(4-aminophenyl)propanoic acid

$$$$ Data

M. F.

C9H12N2O2

Suppliers	Catalog Number
Matrix Scientific	064573
TRC	A622376

Database	Data ID
PubChem	95174

M. W.

180.20378

CAS

943-80-6

Similarity

N/A

ID: 59385

2,3,3-trichlorooxolane

$$$$ Data

M. F.

C4H5Cl3O

Suppliers	Catalog Number
Matrix Scientific	064574

Database	Data ID
PubChem	554227

M. W.

175.4409

CAS

Similarity

N/A

ID: 59386

2,3,3-trichlorooxane

$$$$ Data

M. F.

C5H7Cl3O

Suppliers	Catalog Number
Matrix Scientific	064575
Apollo Scientific	OR22711

Database	Data ID
PubChem	2724844

M. W.

189.46748

CAS

63027-88-3

Similarity

N/A

ID: 59387

2-pentafluorophenoxyacetyl chloride

$$$$ Data

M. F.

C8H2ClF5O2

Suppliers	Catalog Number
Alfa Aesar	B22402
Matrix Scientific	064576
Apollo Scientific	PC0088

Database	Data ID
PubChem	97020

M. W.

260.545296

CAS

55502-53-9

Similarity

N/A

ID: 59388

2-ethylpyridine-4-carboxylic acid

$$$$ Data

M. F.

C8H9NO2

Suppliers	Catalog Number
ChemBridge	4036495
Matrix Scientific	064577

Database	Data ID
PubChem	10125075

M. W.

151.16256

CAS

3376-96-3

Similarity

N/A

ID: 59389

furan-3-ylmethanol

$$$$ Data More

M. F.

C5H6O2

Suppliers	Catalog Number
Sigma Aldrich	196398 48065
MP Biomedicals	05215389
Matrix Scientific	064578

Database	Data ID
PubChem	20449

M. W.

98.09994

CAS

4412-91-3

Similarity

N/A

ID: 59390

1,8-dinitronaphthalene

$$$$ Data More

M. F.

C10H6N2O4

Suppliers	Catalog Number
MP Biomedicals	05213245
Matrix Scientific	064579
Enamine	EN300-85809

Database	Data ID
PubChem	11764

M. W.

218.16564

CAS

602-38-0

Similarity

N/A

ID: 59391

diethoxyphosphinoyl isocyanate

$$$$ Data

M. F.

C5H10NO4P

Suppliers	Catalog Number
Sigma Aldrich	369780
Matrix Scientific	064580
Apollo Scientific	OR24258

Database	Data ID
PubChem	580184

M. W.

179.110961

CAS

20039-33-2

Similarity

N/A

ID: 59392

3,4-diethyl furan-3,4-dicarboxylate

$$$$ Data

M. F.

C10H12O5

Suppliers	Catalog Number
Sigma Aldrich	129038
Matrix Scientific	064581

Database	Data ID
PubChem	35399

M. W.

212.19928

CAS

30614-77-8

Similarity

N/A

ID: 59393

(4S)-3-[(benzyloxy)carbonyl]-2-oxoimidazolidine-4-carboxylic acid

$$$$ Data

M. F.

C12H12N2O5

Suppliers	Catalog Number
Sigma Aldrich	392308
Matrix Scientific	064582

Database	Data ID
PubChem	688196

M. W.

264.23408

CAS

59760-01-9

Similarity

N/A

ID: 59394

(propan-2-yl)({3-[(propan-2-yl)amino]propyl})amine

$$$$ Data

M. F.

C9H22N2

Suppliers	Catalog Number
Sigma Aldrich	332542
Matrix Scientific	064583

Database	Data ID
PubChem	144018

M. W.

158.28438

CAS

63737-71-3

Similarity

N/A

ID: 59395

3-[(2-carboxyethyl)(methyl)amino]propanoic acid

$$$$ Data

M. F.

C7H13NO4

Suppliers	Catalog Number
Matrix Scientific	064584

Database	Data ID
PubChem	13451325

M. W.

175.18242

CAS

Similarity

N/A

ID: 59396

(3E)-5-ethyl-3-(hydroxyimino)-2,3-dihydro-1H-indol-2-one

$$$$ Data

M. F.

C10H10N2O2

Suppliers	Catalog Number
Matrix Scientific	064585

Database	Data ID
PubChem	5425565

M. W.

190.1986

CAS

Similarity

N/A

ID: 59397

(2Z)-N-(4-ethylphenyl)-2-(N-hydroxyimino)acetamide

$$$$ Data

M. F.

C10H12N2O2

Suppliers	Catalog Number
Matrix Scientific	064586

Database	Data ID
PubChem	6400967

M. W.

192.21448

CAS

Similarity

N/A

ID: 59398

1,7-dimethyl-2,3-dihydro-1H-indole-2,3-dione

$$$$ Data

M. F.

C10H9NO2

Suppliers	Catalog Number
ChemBridge	4028243
Matrix Scientific	064587

Database	Data ID
PubChem	4730265

M. W.

175.18396

CAS

91790-39-5

Similarity

N/A

ID: 59399

4-formylbenzamide

$$$$ Data

M. F.

C8H7NO2

Suppliers	Catalog Number
ChemBridge	4043316
Matrix Scientific	064588
Enamine	EN300-30810

Database	Data ID
PubChem	11744790

M. W.

149.14668

CAS

6051-41-8

Similarity

N/A

ID: 59400

3-(2,6-dimethylmorpholin-4-yl)propanenitrile

$$$$ Data

M. F.

C9H16N2O

Suppliers	Catalog Number
Matrix Scientific	064589
Enamine	EN300-28741

Database	Data ID
PubChem	98746

M. W.

168.23614

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