Chembase list of 866358 unique molecular structures

5-(1,3-dioxo-2,3-dihydro-1H-isoindole-5-carbonyl)-2,3-dihydro-1H-isoindole-1,3-d...

$$$$ Data

M. F.

C23H16N4O5

Suppliers	Catalog Number
Sigma Aldrich	184640

Database	Data ID
PubChem	45157450

M. W.

428.39694

CAS

26023-21-2

Similarity

N/A

ID: 137402

$$$$ Data

M. F.

C10H17N2OS

Suppliers	Catalog Number
Sigma Aldrich	253316

Database	Data ID
PubChem	2724303

M. W.

213.31978

CAS

78140-52-0

Similarity

N/A

ID: 137403

1,2-diphenylpropan-2-ol

$$$$ Data

M. F.

C15H16O

Suppliers	Catalog Number
Sigma Aldrich	273392

Database	Data ID
PubChem	95356

M. W.

212.28694

CAS

5342-87-0

Similarity

N/A

ID: 137404

(5S)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one

$$$$ Data

M. F.

C10H16O2

Suppliers	Catalog Number
Sigma Aldrich	278807

Database	Data ID
PubChem	12736466

M. W.

168.23284

CAS

60593-11-5

Similarity

N/A

ID: 137405

2,4-dimethylpentan-3-ol

$$$$ Data

M. F.

C7H16O

Suppliers	Catalog Number
Sigma Aldrich	157899 150045
Alfa Aesar	B20821

Database	Data ID
PubChem	11752

M. W.

116.20134

CAS

600-36-2

Similarity

N/A

ID: 137406

3,4-dichlorobut-1-ene

$$$$ Data

M. F.

C4H6Cl2

Suppliers	Catalog Number
Sigma Aldrich	159301

Database	Data ID
PubChem	12971

M. W.

124.99644

CAS

760-23-6

Similarity

N/A

ID: 137407

6-methoxy-1,2,3,4-tetrahydronaphthalene

$$$$ Data

M. F.

C11H14O

Suppliers	Catalog Number
Sigma Aldrich	183253

Database	Data ID
PubChem	74414

M. W.

162.22826

CAS

1730-48-9

Similarity

N/A

ID: 137408

2,2,5,5-tetramethyl-1,3-thiazolidine-4-carboxylic acid hydrate hydrochloride

$$$$ Data

M. F.

C8H18ClNO3S

Suppliers	Catalog Number
Sigma Aldrich	P1004

Database	Data ID
PubChem	2817818

M. W.

243.75142

CAS

33078-43-2

Similarity

N/A

ID: 137409

1-[(1-²H)ethenyl](²H₅)benzene

$$$$ Data

M. F.

C8H8

Suppliers	Catalog Number
Sigma Aldrich	524476

Database	Data ID
PubChem	11788275

M. W.

104.14912

CAS

217501-55-8

Similarity

N/A

ID: 137410

3,5,5,9,9,13,13-heptacyclopentyl-7-[(ethenyldimethylsilyl)oxy]tricyclo[9.3.1.1

$$$$ Data

M. F.

C39H74O12Si8

Suppliers	Catalog Number
Sigma Aldrich	544345

Database	Data ID
PubChem	16217066

M. W.

959.68166

CAS

319910-53-7

Similarity

N/A

ID: 137411

cycloundecylmethanol

$$$$ Data

M. F.

C12H24O

Suppliers	Catalog Number
Sigma Aldrich	C121444

Database	Data ID
PubChem	122404

M. W.

184.31836

CAS

29518-02-3

Similarity

N/A

ID: 137412

(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dime...

$$$$ Data

M. F.

C29H48O

Suppliers	Catalog Number
Sigma Aldrich	S4409 85860 47132

Database	Data ID
PubChem	6746

M. W.

412.69082

CAS

83-48-7

Similarity

N/A

ID: 137413

9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one

$$$$ Data

M. F.

C10H12N4O4

Suppliers	Catalog Number
Sigma Aldrich	D5287 852279 31110
InterBioScreen	STOCK1N-18723

Database	Data ID
PubChem	65058

M. W.

252.22668

CAS

890-38-0

Similarity

N/A

ID: 137414

3-methylbut-2-en-1-yl acetate

$$$$ Data

M. F.

C7H12O2

Suppliers	Catalog Number
Sigma Aldrich	W504602 W420201
Alfa Aesar	A18958
Bide Pharmatech	BD149047

Database	Data ID
PubChem	14489

M. W.

128.16898

CAS

1191-16-8

Similarity

N/A

ID: 137415

1-(acetylsulfanyl)ethan-1-one

$$$$ Data

M. F.

C4H6O2S

Suppliers	Catalog Number
Sigma Aldrich	A22203

Database	Data ID
PubChem	76708

M. W.

118.15424

CAS

3232-39-1

Similarity

N/A

ID: 137416

tetraoxo-2,4-dioxa-3-plumba-1,5-diniobapentane

$$$$ Data

M. F.

Nb2O6Pb

Suppliers	Catalog Number
Sigma Aldrich	435872

Database	Data ID
PubChem	16685050

M. W.

489.00916

CAS

12034-88-7

Similarity

N/A

ID: 137417

27,28-bis(benzoyloxy)-5,11,17,23-tetra-tert-butyl-26-hydroxypentacyclo[19.3.1.1<...

$$$$ Data

M. F.

C65H68O7

Suppliers	Catalog Number
Sigma Aldrich	437077

Database	Data ID
PubChem	5147915

M. W.

961.23122

CAS

135549-06-3

Similarity

N/A

ID: 137418

N'-[bis(pyridin-2-yl)methylidene]benzohydrazide

$$$$ Data

M. F.

C18H14N4O

Suppliers	Catalog Number
Sigma Aldrich	450553

Database	Data ID
PubChem	688285

M. W.

302.32996

CAS

101342-95-4

Similarity

N/A

ID: 137419

1-(4-methylphenyl)-1H-pyrrole

$$$$ Data

M. F.

C11H11N

Suppliers	Catalog Number
Sigma Aldrich	452963
Enamine	EN300-110918

Database	Data ID
PubChem	272426

M. W.

157.21174

CAS

827-60-1

Similarity

N/A

ID: 137420

1,3,7-tris(¹³C)methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dio...

$$$$ Data

M. F.

C8H10N4O2

Suppliers	Catalog Number
Sigma Aldrich	485365 603295

Database	Data ID
PubChem	10241810

M. W.

197.16856451

CAS

78072-66-9

Similarity

N/A

ID: 137421

2-chloro(1-¹³C)acetyl chloride

$$$$ Data

M. F.

C2H2Cl2O

Suppliers	Catalog Number
Sigma Aldrich	486477

Database	Data ID
PubChem	12196089

M. W.

113.93533484

CAS

159301-42-5

Similarity

N/A

ID: 137422

sodium (2,4-¹³C₂)butanoate

$$$$ Data

M. F.

C4H7NaO2

Suppliers	Catalog Number
Sigma Aldrich	492000

Database	Data ID
PubChem	23696288

M. W.

112.07225968

CAS

286367-68-8

Similarity

N/A

ID: 137423

(1-tert-butylcyclopenta-2,4-dien-1-yl)lithium

$$$$ Data

M. F.

C9H13Li

Suppliers	Catalog Number
Sigma Aldrich	496855

Database	Data ID
PubChem	12713396

M. W.

128.14052

CAS

50356-03-1

Similarity

N/A

ID: 137424

(2R,3S,4R)-4-[(tert-butyldiphenylsilyl)oxy]-2-{[(tert-butyldiphenylsilyl)oxy]met...

$$$$ Data

M. F.

C40H48O5Si2

Suppliers	Catalog Number
Sigma Aldrich	498173

Database	Data ID
PubChem	16213684

M. W.

664.97712

CAS

342029-19-0

Similarity

N/A

ID: 137425

[(2R,3R)-3-(bromomethyl)oxiran-2-yl]methyl {7,7-dimethyl-2-oxobicyclo[2.2.1]hept...

$$$$ Data

M. F.

C14H21BrO5S

Suppliers	Catalog Number
Sigma Aldrich	510777

Database	Data ID
PubChem	16213723

M. W.

381.28254

CAS

308796-34-1

Similarity

N/A

ID: 137426

manganese(1+) ion 3-ethylcyclopenta-2,4-dien-1-ide tris(methanidylidyneoxidanium...

$$$$ Data

M. F.

C10H9MnO3

Suppliers	Catalog Number
Sigma Aldrich	529850

Database	Data ID
PubChem	71310047

M. W.

232.114709

CAS

12116-56-2

Similarity

N/A

ID: 137427

(propylsulfanyl)carbonitrile; silanone

$$$$ Data

M. F.

C4H9NOSSi

Suppliers	Catalog Number
Sigma Aldrich	537942

Database	Data ID
PubChem	45052149

M. W.

147.27086

CAS

1173018-37-5

Similarity

N/A

ID: 137428

$$$$ Data

M. F.

C5H8NO3

Suppliers	Catalog Number
Sigma Aldrich	547913

Database	Data ID
PubChem	111692

M. W.

130.12192

CAS

Similarity

N/A

ID: 137429

4-bromo-2-chloro-1-isothiocyanatobenzene

$$$$ Data

M. F.

C7H3BrClNS

Suppliers	Catalog Number
Sigma Aldrich	474851
Alfa Aesar	L10218

Database	Data ID
PubChem	2735551

M. W.

248.52742

CAS

98041-69-1

Similarity

N/A

ID: 137430

1,3,5,7,9,11,13-heptacyclopentyl-15-(oxiran-2-ylmethyl)pentacyclo[9.5.1.1^3<...

$$$$ Data

M. F.

C38H68O13Si8

Suppliers	Catalog Number
Sigma Aldrich	477605

Database	Data ID
PubChem	4582572

M. W.

957.62272

CAS

230316-12-8

Similarity

N/A

ID: 137431

bis(2-methoxyphenyl)(phenyl)phosphane

$$$$ Data

M. F.

C20H19O2P

Suppliers	Catalog Number
Sigma Aldrich	487562

Database	Data ID
PubChem	4405408

M. W.

322.337421

CAS

36802-41-2

Similarity

N/A

ID: 137432

(²H₁₉)decanoic acid

$$$$ Data

M. F.

C10H20O2

Suppliers	Catalog Number
Sigma Aldrich	488666

Database	Data ID
PubChem	16213405

M. W.

172.2646

CAS

88170-22-3

Similarity

N/A

ID: 137433

1-(²H₉)butyl(²H₅)pyridin-1-ium chlor...

$$$$ Data

M. F.

C9H14ClN

Suppliers	Catalog Number
Sigma Aldrich	493090

Database	Data ID
PubChem	16213593

M. W.

171.66716

CAS

312623-96-4

Similarity

N/A

ID: 137434

(2R,3R,4R)-4-(acetyloxy)-2-{[(tert-butyldimethylsilyl)oxy]methyl}-3,4-dihydro-2H...

$$$$ Data

M. F.

C16H28O6Si

Suppliers	Catalog Number
Sigma Aldrich	498157

Database	Data ID
PubChem	10450207

M. W.

344.47542

CAS

136656-49-0

Similarity

N/A

ID: 137435

dipotassium hexachloro-λ⁴-tellanediuide

$$$$

M. F.

Cl6K2Te

Suppliers	Catalog Number
Sigma Aldrich	529818

Database

Data ID

M. W.

418.5146

CAS

20057-66-3

Similarity

N/A

ID: 137436

(¹⁵N)nitric acid amine

$$$$ Data

M. F.

H4N2O3

Suppliers	Catalog Number
Sigma Aldrich	366536 487996 485381 (more...)

Database	Data ID
PubChem	53393587

M. W.

81.0367689

CAS

31432-46-9

Similarity

N/A

ID: 137437

(²H₅₈)octacosane

$$$$ Data

M. F.

C28H58

Suppliers	Catalog Number
Sigma Aldrich	493147

Database	Data ID
PubChem	16213597

M. W.

394.76012

CAS

16416-33-4

Similarity

N/A

ID: 137438

2-methyl-5-nitroaniline hydrate

$$$$ Data

M. F.

C7H10N2O3

Suppliers	Catalog Number
Sigma Aldrich	390550

Database	Data ID
PubChem	16212469

M. W.

170.1659

CAS

304851-86-3

Similarity

N/A

ID: 137439

2-amino-6-bromo-4-oxo-4H-chromene-3-carbaldehyde

$$$$ Data

M. F.

C10H6BrNO3

Suppliers	Catalog Number
Sigma Aldrich	402109

Database	Data ID
PubChem	735926

M. W.

268.06354

CAS

73262-04-1

Similarity

N/A

ID: 137440

2-ethoxyethyl prop-2-enoate

$$$$ Data

M. F.

C7H12O3

Suppliers	Catalog Number
Sigma Aldrich	408301

Database	Data ID
PubChem	7827

M. W.

144.16838

CAS

106-74-1

Similarity

N/A

ID: 137441

dichlorodiethoxysilane

$$$$ Data

M. F.

C4H10Cl2O2Si

Suppliers	Catalog Number
Sigma Aldrich	426121

Database	Data ID
PubChem	138313

M. W.

189.1125

CAS

4667-38-3

Similarity

N/A

ID: 137442

2-methylpropane-1,3-diol; pentanedioic acid

$$$$ Data

M. F.

C9H18O6

Suppliers	Catalog Number
Sigma Aldrich	431028

Database	Data ID
PubChem	16212800

M. W.

222.23562

CAS

Similarity

N/A

ID: 137443

2,5,7,10,11,14-hexaoxa-1,6-didysprosabicyclo[4.4.4]tetradecane-3,4,8,9,12,13-hex...

$$$$ Data

M. F.

C6H2Dy2O13

Suppliers	Catalog Number
Sigma Aldrich	463795

Database	Data ID
PubChem	71310048

M. W.

607.07228

CAS

58176-69-5

Similarity

N/A

ID: 137444

4-({bis[(4-oxopent-2-en-2-yl)oxy]dysprosio}oxy)pent-3-en-2-one

$$$$ Data

M. F.

C15H21DyO6

Suppliers	Catalog Number
Sigma Aldrich	481491

Database	Data ID
PubChem	71310049

M. W.

459.82364

CAS

18716-76-2

Similarity

N/A

ID: 137445

(¹³C)methanedithione

$$$$ Data

M. F.

CS2

Suppliers	Catalog Number
Sigma Aldrich	486434

Database	Data ID
PubChem	10996954

M. W.

77.13335484

CAS

30860-31-2

Similarity

N/A

ID: 137446

tert-butyl N-[(benzylsulfanyl)({[(tert-butoxy)carbonyl]imino})methyl]carbamate

$$$$ Data

M. F.

C18H26N2O4S

Suppliers	Catalog Number
Sigma Aldrich	488631

Database	Data ID
PubChem	9652367

M. W.

366.47504

CAS

302912-11-4

Similarity

N/A

ID: 137447

4-[2-(4-hydroxyphenyl)propan-2-yl]phenol; ethane-1,2-diol; prop-2-enoic acid

$$$$ Data

M. F.

C20H26O6

Suppliers	Catalog Number
Sigma Aldrich	412112 455059

Database	Data ID
PubChem	16212661

M. W.

362.41684

CAS

41637-38-1

Similarity

N/A

ID: 137448

N,N'-diphenylacetohydrazide

$$$$ Data

M. F.

C14H14N2O

Suppliers	Catalog Number
Sigma Aldrich	296228

Database	Data ID
PubChem	140901

M. W.

226.27376

CAS

22293-38-5

Similarity

N/A

ID: 137449

2-{[4-({4-[bis(2-hydroxyethyl)amino]phenyl}(chloro)(4-chlorophenyl)methyl)phenyl...

$$$$ Data

M. F.

C27H32Cl2N2O4

Suppliers	Catalog Number
Sigma Aldrich	371661

Database	Data ID
PubChem	5007912

M. W.

519.45998

CAS

143218-70-6

Similarity

N/A

ID: 137450

2-undecyl-1H-imidazole

$$$$ Data

M. F.

C14H26N2

Suppliers	Catalog Number
Sigma Aldrich	409480
A&J Pharmtech	AJA-O11474

Database	Data ID
PubChem	85582

M. W.

222.36964

CAS

16731-68-3

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