Chembase list of 866358 unique molecular structures

$$$$ Data

M. F.

C5H10O2

Suppliers	Catalog Number
Sigma Aldrich	W219703 158658
MP Biomedicals	05215509

Database	Data ID
Wikipedia	Isobutyl_formate
PubChem	10957

M. W.

102.1317

CAS

542-55-2

Similarity

N/A

ID: 110552

2-methylpropyl 2-phenylacetate

$$$$ Data More

M. F.

C12H16O2

Suppliers	Catalog Number
Sigma Aldrich	W221007
MP Biomedicals	05215513
Alfa Aesar	A19004

Database	Data ID
PubChem	60998

M. W.

192.25424

CAS

102-13-6

Similarity

N/A

ID: 110553

nonyl acetate

$$$$ Data

M. F.

C11H22O2

Suppliers	Catalog Number
Sigma Aldrich	W278807
MP Biomedicals	05215514

Database	Data ID
PubChem	8918

M. W.

186.29118

CAS

143-13-5

Similarity

N/A

ID: 110554

2,6,8-trimethylnonan-4-one

$$$$ Data

M. F.

C12H24O

Suppliers	Catalog Number
MP Biomedicals	05215515
Alfa Aesar	B20518

Database	Data ID
PubChem	61057

M. W.

184.31836

CAS

123-18-2

Similarity

N/A

ID: 110555

3-[2-(4-nitrophenyl)hydrazin-1-ylidene]-2,3-dihydro-1H-indol-2-one

$$$$ Data

M. F.

C14H10N4O3

Suppliers	Catalog Number
MP Biomedicals	05215516

Database	Data ID
PubChem	5381370

M. W.

282.2542

CAS

31107-06-9

Similarity

N/A

ID: 110556

2-methylpropyl dodecanoate

$$$$ Data

M. F.

C16H32O2

Suppliers	Catalog Number
MP Biomedicals	05215519
Alfa Aesar	42023

Database	Data ID
PubChem	101338

M. W.

256.42408

CAS

37811-72-6

Similarity

N/A

ID: 110557

3-(3-hydroxy-4-methoxyphenyl)-1-{2-hydroxy-6-methoxy-4-[(3,4,5-trihydroxy-6-{[(3...

$$$$ Data

M. F.

C29H36O15

Suppliers	Catalog Number
MP Biomedicals	05215520

Database	Data ID
PubChem	5917946

M. W.

624.58714

CAS

Similarity

N/A

ID: 110558

[2-hydroxy-3-(trimethylazaniumyl)propyl]trimethylazanium diiodide

$$$$ Data

M. F.

C9H24I2N2O

Suppliers	Catalog Number
MP Biomedicals	05215525

Database	Data ID
PubChem	67158

M. W.

430.1086

CAS

123-47-7

Similarity

N/A

ID: 110559

hexane-2,5-diol

$$$$ Data More

M. F.

C6H14O2

Suppliers	Catalog Number
Sigma Aldrich	50788 H11904 52808
MP Biomedicals	05215530
Alfa Aesar	B25470

Database	Data ID
PubChem	18049

M. W.

118.17416

CAS

2935-44-6

Similarity

N/A

ID: 110560

hexane-1,2,6-triol

$$$$ Data

M. F.

C6H14O3

Suppliers	Catalog Number
Sigma Aldrich	T66206 W502405 52900
MP Biomedicals	05215533
Alfa Aesar	L06032

Database	Data ID
PubChem	7823

M. W.

134.17356

CAS

106-69-4

Similarity

N/A

ID: 110561

hexatriacontane

$$$$ Data More

M. F.

C36H74

Suppliers	Catalog Number
Sigma Aldrich	H12552 52919 52920 (more...)
MP Biomedicals	05215534
Alfa Aesar	31641

Database	Data ID
PubChem	12412

M. W.

506.97276

CAS

630-06-8

Similarity

N/A

ID: 110562

trimethyl[6-(trimethylazaniumyl)hexyl]azanium dibromide

$$$$ Data

M. F.

C12H30Br2N2

Suppliers	Catalog Number
Selleck Chemicals	S4069
Sigma Aldrich	H0879 52590
MP Biomedicals	05215539

Database	Data ID
PubChem	5938

M. W.

362.188

CAS

55-97-0

Similarity

N/A

ID: 110563

1-phenyl-4-{4-[4-(4-phenylphenyl)phenyl]phenyl}benzene

$$$$ Data

M. F.

C36H26

Suppliers	Catalog Number
MP Biomedicals	05215542
Alfa Aesar	H26586

Database	Data ID
PubChem	78254

M. W.

458.59164

CAS

4499-83-6

Similarity

N/A

ID: 110564

(2E)-2-(phenylmethylidene)octanal

$$$$ Data

M. F.

C15H20O

Suppliers	Catalog Number
Sigma Aldrich	W256900 291285
MP Biomedicals	05215552
InterBioScreen	BB_NC-0223

Database	Data ID
Wikipedia	Hexyl_cinnamaldehyde
PubChem	1550884

M. W.

216.3187

CAS

101-86-0

Similarity

N/A

ID: 110565

hexa-2,4-diyne

$$$$ Data

M. F.

C6H6

Suppliers	Catalog Number
MP Biomedicals	05215555
Alfa Aesar	L06377

Database	Data ID
PubChem	137727

M. W.

78.11184

CAS

2809-69-0

Similarity

N/A

ID: 110566

hexyl butanoate

$$$$ Data

M. F.

C10H20O2

Suppliers	Catalog Number
Sigma Aldrich	W256811 W256803
MP Biomedicals	05215556
Bide Pharmatech	BD133348

Database	Data ID
PubChem	17525

M. W.

172.2646

CAS

2639-63-6

Similarity

N/A

ID: 110567

3-(hexadec-1-en-1-yl)oxolane-2,5-dione

$$$$ Data

M. F.

C20H34O3

Suppliers	Catalog Number
MP Biomedicals	05215557

Database	Data ID
PubChem	5354625

M. W.

322.48216

CAS

32072-96-1

Similarity

N/A

ID: 110568

2-(1H-indol-3-yl)-2-oxoacetamide

$$$$ Data

M. F.

C10H8N2O2

Suppliers	Catalog Number
Sigma Aldrich	I2625
MP Biomedicals	05215560

Database	Data ID
PubChem	73227

M. W.

188.18272

CAS

5548-10-7

Similarity

N/A

ID: 110569

4-(1-phenylethyl)phenol

$$$$ Data

M. F.

C14H14O

Suppliers	Catalog Number
MP Biomedicals	05215564
Enamine	EN300-69438

Database	Data ID
PubChem	94763

M. W.

198.26036

CAS

1988-89-2

Similarity

N/A

ID: 110570

1-amino-4-[(4-amino-9,10-dioxo-9,10-dihydroanthracen-1-yl)amino]-9,10-dihydroant...

$$$$ Data

M. F.

C28H17N3O4

Suppliers	Catalog Number
MP Biomedicals	05215567

Database	Data ID
PubChem	5354354

M. W.

459.45228

CAS

Similarity

N/A

ID: 110571

disodium 2-[(carboxylatomethyl)amino]acetate

$$$$ Data

M. F.

C4H5NNa2O4

Suppliers	Catalog Number
MP Biomedicals	05215569

Database	Data ID
PubChem	13575

M. W.

177.06634

CAS

928-72-3

Similarity

N/A

ID: 110572

1-[(2-aminoethyl)amino]propan-2-ol

$$$$ Data

M. F.

C5H14N2O

Suppliers	Catalog Number
MP Biomedicals	05215571
Bide Pharmatech	BD141022

Database	Data ID
PubChem	101594

M. W.

118.17746

CAS

123-84-2

Similarity

N/A

ID: 110573

oxo[(oxoindiganyl)oxy]indigane

$$$$ Data

M. F.

In2O3

Suppliers	Catalog Number
Sigma Aldrich	289418 203424 702811 (more...)
MP Biomedicals	05215572

Database	Data ID
PubChem	5150906

M. W.

277.6342

CAS

1312-43-2

Similarity

N/A

ID: 110574

3-hydroxy-2-[2-(4-methyl-2-nitrophenyl)diazen-1-yl]-N-phenylbut-2-enamide

$$$$ Data

M. F.

C17H16N4O4

Suppliers	Catalog Number
MP Biomedicals	05215575

Database	Data ID
PubChem	5359747

M. W.

340.33334

CAS

Similarity

N/A

ID: 110575

trimethyl sodiumborate

$$$$ Data

M. F.

C3H9BNaO3

Suppliers	Catalog Number
MP Biomedicals	05215581

Database	Data ID
PubChem	23713393

M. W.

126.90253

CAS

16940-17-3

Similarity

N/A

ID: 110576

heptadecan-6-one

$$$$ Data

M. F.

C17H34O

Suppliers	Catalog Number
MP Biomedicals	05215590

Database	Data ID
PubChem	89157

M. W.

254.45126

CAS

22026-13-7

Similarity

N/A

ID: 110577

heptadecan-7-one

$$$$ Data

M. F.

C17H34O

Suppliers	Catalog Number
MP Biomedicals	05215592

Database	Data ID
PubChem	292627

M. W.

254.45126

CAS

6064-42-2

Similarity

N/A

ID: 110578

N-(5-nitro-1,3-thiazol-2-yl)acetamide

$$$$ Data More

M. F.

C5H5N3O3S

Suppliers	Catalog Number
Selleck Chemicals	S4232
Sigma Aldrich	33978
MP Biomedicals	05215593

Database	Data ID
PubChem	8798

M. W.

187.1765

CAS

140-40-9

Similarity

N/A

ID: 110579

2-(carbamoylamino)acetic acid

$$$$ Data More

M. F.

C3H6N2O3

Suppliers	Catalog Number
Sigma Aldrich	H16809
MP Biomedicals	05215598
InterBioScreen	STOCK1N-28331

Database	Data ID
PubChem	10020

M. W.

118.09134

CAS

462-60-2

Similarity

N/A

ID: 110580

2-phenylpropanal

$$$$ Data

M. F.

C9H10O

Suppliers	Catalog Number
Sigma Aldrich	241369 W288608 53790
MP Biomedicals	05215601
Alfa Aesar	B22436

Database	Data ID
PubChem	7146

M. W.

134.1751

CAS

93-53-8

Similarity

N/A

ID: 110581

hepta-2,4-dien-1-ol

$$$$ Data More

M. F.

C7H12O

Suppliers	Catalog Number
Sigma Aldrich	00146
MP Biomedicals	05215607
Alfa Aesar	15765

Database	Data ID
PubChem	5367391

M. W.

112.16958

CAS

33467-79-7

Similarity

N/A

ID: 110582

heptadecafluorooctan-1-ol

$$$$ Data

M. F.

C8HF17O

Suppliers	Catalog Number
MP Biomedicals	05215609

Database	Data ID
PubChem	14571268

M. W.

436.0657944

CAS

307-30-2

Similarity

N/A

ID: 110583

5-methyl-2,3-dihydrofuran

$$$$ Data

M. F.

C5H8O

Suppliers	Catalog Number
Sigma Aldrich	D105805 37320
MP Biomedicals	05215610

Database	Data ID
PubChem	15145

M. W.

84.11642

CAS

1487-15-6

Similarity

N/A

ID: 110584

sodium 1,4-bis(hexyloxy)-1,4-dioxobutane-2-sulfonate

$$$$ Data

M. F.

C16H29NaO7S

Suppliers	Catalog Number
Sigma Aldrich	86146
MP Biomedicals	05215611

Database	Data ID
PubChem	516989

M. W.

388.45203

CAS

3006-15-3

Similarity

N/A

ID: 110585

2-[2-(2-aminoacetamido)acetamido]acetic acid

$$$$ Data

M. F.

C6H11N3O4

Suppliers	Catalog Number
Sigma Aldrich	50239 G1377 07458
MP Biomedicals	05215613
Alfa Aesar	A13778

Database	Data ID
PubChem	11161

M. W.

189.16924

CAS

556-33-2

Similarity

N/A

ID: 110586

tridecan-7-one

$$$$ Data

M. F.

C13H26O

Suppliers	Catalog Number
Sigma Aldrich	D104205
MP Biomedicals	05215620
Enamine	EN300-19771

Database	Data ID
PubChem	10015

M. W.

198.34494

CAS

462-18-0

Similarity

N/A

ID: 110587

1-(hexane-1-sulfonyl)hexane

$$$$ Data

M. F.

C12H26O2S

Suppliers	Catalog Number
MP Biomedicals	05215625

Database	Data ID
PubChem	536518

M. W.

234.39864

CAS

Similarity

N/A

ID: 110588

N,N,N-trimethylcyclopropanaminium iodide

$$$$ Data

M. F.

C6H14IN

Suppliers	Catalog Number
MP Biomedicals	05215628

Database	Data ID
PubChem	24194427

M. W.

227.08653

CAS

2278-30-0

Similarity

N/A

ID: 110589

hept-4-enal

$$$$ Data

M. F.

C7H12O

Suppliers	Catalog Number
MP Biomedicals	05215631

Database	Data ID
PubChem	5283318

M. W.

112.16958

CAS

6728-31-0

Similarity

N/A

ID: 110590

(2E)-hept-2-en-1-ol

$$$$ Data

M. F.

C7H14O

Suppliers	Catalog Number
Sigma Aldrich	00498
MP Biomedicals	05215634
Alfa Aesar	A11750

Database	Data ID
PubChem	5318017

M. W.

114.18546

CAS

22104-77-4

Similarity

N/A

ID: 110591

hept-2-en-1-yl acetate

$$$$ Data

M. F.

C9H16O2

Suppliers	Catalog Number
MP Biomedicals	05215636

Database	Data ID
PubChem	5363203

M. W.

156.22214

CAS

Similarity

N/A

ID: 110592

7,7-diethoxyhept-3-ene

$$$$ Data

M. F.

C11H22O2

Suppliers	Catalog Number
MP Biomedicals	05215638

Database	Data ID
PubChem	5463725

M. W.

186.29118

CAS

18492-65-4

Similarity

N/A

ID: 110593

4,6-dimethyl-1H-pyrazolo[3,4-b]pyridin-3-ol

$$$$ Data

M. F.

C8H9N3O

Suppliers	Catalog Number
MP Biomedicals	05215639

Database	Data ID
PubChem	230045

M. W.

163.17656

CAS

28491-67-0

Similarity

N/A

ID: 110594

4,4-dimethyloxane-2,6-dione

$$$$ Data

M. F.

C7H10O3

Suppliers	Catalog Number
Sigma Aldrich	D159808
MP Biomedicals	05215641
Alfa Aesar	B25286

Database	Data ID
PubChem	77813

M. W.

142.1525

CAS

4160-82-1

Similarity

N/A

ID: 110595

2,4-dimethylheptan-4-ol

$$$$ Data

M. F.

C9H20O

Suppliers	Catalog Number
MP Biomedicals	05215642

Database	Data ID
PubChem	29654

M. W.

144.2545

CAS

19549-77-0

Similarity

N/A

ID: 110596

2-methyl-1-phenylpropan-2-yl acetate

$$$$ Data

M. F.

C12H16O2

Suppliers	Catalog Number
Sigma Aldrich	W239208
MP Biomedicals	05215659

Database	Data ID
PubChem	9024

M. W.

192.25424

CAS

151-05-3

Similarity

N/A

ID: 110597

2,3-dimethylbut-1-ene

$$$$ Data

M. F.

C6H12

Suppliers	Catalog Number
Sigma Aldrich	190403 39820
MP Biomedicals	05215660
Alfa Aesar	L05675

Database	Data ID
PubChem	11249

M. W.

84.15948

CAS

563-78-0

Similarity

N/A

ID: 110598

15,22-diazapentacyclo[12.8.0.0^{2,7}.0^{8,13}.0^{16,21}]docosa-1(22),2,4,6,8,10,...

$$$$ Data

M. F.

C20H12N2

Suppliers	Catalog Number
MP Biomedicals	05215663

Database	Data ID
PubChem	9166

M. W.

280.32268

CAS

215-64-5

Similarity

N/A

ID: 110599

1-carboxy-5H-benzo[b]arsindol-5-yl

$$$$ Data

M. F.

C13H8AsO2

Suppliers	Catalog Number
MP Biomedicals	05215666

Database	Data ID
PubChem	25021503

M. W.

271.12302

CAS

Similarity

N/A

ID: 110600

dibromodifluoromethane

$$$$ Data

M. F.

CBr2F2

Suppliers	Catalog Number
Sigma Aldrich	34125
MP Biomedicals	05215669

Database	Data ID
Wikipedia	Dibromodifluoromethane
PubChem	6382

M. W.

209.8155064

CAS

75-61-6

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