Chembase list of 866358 unique molecular structures

$$$$ Data

M. F.

C8H18O

Suppliers	Catalog Number
MP Biomedicals	05216893

Database	Data ID
PubChem	12242

M. W.

130.22792

CAS

625-25-2

Similarity

N/A

ID: 110902

2-(2H-1,3-benzodioxol-5-yl)-2-hydroxyacetic acid

$$$$ Data

M. F.

C9H8O5

Suppliers	Catalog Number
Sigma Aldrich	19079
MP Biomedicals	05216895

Database	Data ID
PubChem	119618

M. W.

196.15682

CAS

27738-46-1

Similarity

N/A

ID: 110903

N-[4-(4-nitrobenzenesulfonyl)phenyl]acetamide

$$$$ Data

M. F.

C14H12N2O5S

Suppliers	Catalog Number
MP Biomedicals	05216897
TRC	N491425

Database	Data ID
PubChem	232557

M. W.

320.32048

CAS

1775-37-7

Similarity

N/A

ID: 110904

2-[(octan-2-yl)amino]ethan-1-ol

$$$$ Data

M. F.

C10H23NO

Suppliers	Catalog Number
MP Biomedicals	05216898

Database	Data ID
PubChem	98354

M. W.

173.29572

CAS

26535-68-2

Similarity

N/A

ID: 110905

3-methylhexan-3-ol

$$$$ Data

M. F.

C7H16O

Suppliers	Catalog Number
MP Biomedicals	05216900
Alfa Aesar	L04625

Database	Data ID
PubChem	11708

M. W.

116.20134

CAS

597-96-6

Similarity

N/A

ID: 110906

methyl N-butylcarbamate

$$$$ Data

M. F.

C6H13NO2

Suppliers	Catalog Number
MP Biomedicals	05216909

Database	Data ID
PubChem	96524

M. W.

131.17292

CAS

Similarity

N/A

ID: 110907

1-cyclohexylethan-1-ol

$$$$ Data More

M. F.

C8H16O

Suppliers	Catalog Number
Sigma Aldrich	110434
MP Biomedicals	05216910
Alfa Aesar	B20363

Database	Data ID
PubChem	137829

M. W.

128.21204

CAS

1193-81-3

Similarity

N/A

ID: 110908

4-methylnonane

$$$$ Data

M. F.

C10H22

Suppliers	Catalog Number
Sigma Aldrich	68090
MP Biomedicals	05216916

Database	Data ID
PubChem	28455

M. W.

142.28168

CAS

17301-94-9

Similarity

N/A

ID: 110909

N-(2,6-diacetamido-5-nitrosopyrimidin-4-yl)acetamide

$$$$ Data

M. F.

C10H12N6O4

Suppliers	Catalog Number
MP Biomedicals	05216917

Database	Data ID
PubChem	318594

M. W.

280.24008

CAS

1090-42-2

Similarity

N/A

ID: 110910

2-methylcyclohexan-1-amine

$$$$ Data More

M. F.

C7H15N

Suppliers	Catalog Number
Sigma Aldrich	193437 66461
MP Biomedicals	05216935
Alfa Aesar	L02285

Database	Data ID
PubChem	23432

M. W.

113.2007

CAS

7003-32-9

Similarity

N/A

ID: 110911

3-methylcyclohexan-1-one

$$$$ Data

M. F.

C7H12O

Suppliers	Catalog Number
Sigma Aldrich	M38605 W394718 66390
MP Biomedicals	05216939
InterBioScreen	BB_SC-6963

Database	Data ID
PubChem	11567

M. W.

112.16958

CAS

591-24-2

Similarity

N/A

ID: 110912

methyl (2E)-3-phenylprop-2-enoate

$$$$ Data More

M. F.

C10H10O2

Suppliers	Catalog Number
Sigma Aldrich	W269808 96410 W269816 (more...)
MP Biomedicals	05216945
Alfa Aesar	A15975

Database	Data ID
Wikipedia	Methyl_cinnamate
PubChem	637520

M. W.

162.1852

CAS

103-26-4

Similarity

N/A

ID: 110913

1-methylcyclohexan-1-ol

$$$$ Data

M. F.

C7H14O

Suppliers	Catalog Number
Sigma Aldrich	M38214
MP Biomedicals	05216953
Alfa Aesar	L00967

Database	Data ID
PubChem	11550

M. W.

114.18546

CAS

590-67-0

Similarity

N/A

ID: 110914

4-methylcyclohex-1-ene

$$$$ Data

M. F.

C7H12

Suppliers	Catalog Number
Sigma Aldrich	M39008 66450
MP Biomedicals	05216955

Database	Data ID
PubChem	11572

M. W.

96.17018

CAS

591-47-9

Similarity

N/A

ID: 110915

1-methylcyclopent-1-ene

$$$$ Data

M. F.

C6H10

Suppliers	Catalog Number
Sigma Aldrich	M39806 66540
MP Biomedicals	05216958
Alfa Aesar	A18816

Database	Data ID
PubChem	12746

M. W.

82.1436

CAS

693-89-0

Similarity

N/A

ID: 110916

2-cyclopentylethan-1-ol

$$$$ Data

M. F.

C7H14O

Suppliers	Catalog Number
MP Biomedicals	05216960
Alfa Aesar	B22344
Enamine	EN300-62842

Database	Data ID
PubChem	69833

M. W.

114.18546

CAS

766-00-7

Similarity

N/A

ID: 110917

1-cyclopropylethan-1-ol

$$$$ Data

M. F.

C5H10O

Suppliers	Catalog Number
Sigma Aldrich	C119903
MP Biomedicals	05216961
Enamine	EN300-53723

Database	Data ID
PubChem	79104

M. W.

86.1323

CAS

765-42-4

Similarity

N/A

ID: 110918

N-methyl-N-phenylaniline

$$$$ Data More

M. F.

C13H13N

Suppliers	Catalog Number
Sigma Aldrich	524212
MP Biomedicals	05216967
Alfa Aesar	B24739

Database	Data ID
PubChem	11098

M. W.

183.24902

CAS

552-82-9

Similarity

N/A

ID: 110919

N-methylideneaniline

$$$$ Data

M. F.

C7H7N

Suppliers	Catalog Number
MP Biomedicals	05216968

Database	Data ID
PubChem	66014

M. W.

105.13718

CAS

100-62-9

Similarity

N/A

ID: 110920

non-2-enal

$$$$ Data

M. F.

C9H16O

Suppliers	Catalog Number
Sigma Aldrich	W321303 255653
MP Biomedicals	05216974
Alfa Aesar	A18108

Database	Data ID
Wikipedia	2-Nonenal
PubChem	5283335

M. W.

140.22274

CAS

18829-56-6

Similarity

N/A

ID: 110921

5-[(E)-2-nitroethenyl]-2H-1,3-benzodioxole

$$$$ Data More

M. F.

C9H7NO4

Suppliers	Catalog Number
Selleck Chemicals	S4921
Sigma Aldrich	M7445
MP Biomedicals	05216975

Database	Data ID
PubChem	672296

M. W.

193.15618

CAS

1485-00-3

Similarity

N/A

ID: 110922

2-isothiocyanato-2,4,4-trimethylpentane

$$$$ Data

M. F.

C9H17NS

Suppliers	Catalog Number
Sigma Aldrich	O6604
MP Biomedicals	05216997

Database	Data ID
PubChem	87255

M. W.

171.30298

CAS

17701-76-7

Similarity

N/A

ID: 110923

nonanenitrile

$$$$ Data

M. F.

C9H17N

Suppliers	Catalog Number
Sigma Aldrich	131261
MP Biomedicals	05217010

Database	Data ID
PubChem	16715

M. W.

139.23798

CAS

2243-27-8

Similarity

N/A

ID: 110924

non-2-yne

$$$$ Data

M. F.

C9H16

Suppliers	Catalog Number
MP Biomedicals	05217014
Alfa Aesar	B23620

Database	Data ID
PubChem	140536

M. W.

124.22334

CAS

19447-29-1

Similarity

N/A

ID: 110925

octadecane

$$$$ Data

M. F.

C18H38

Suppliers	Catalog Number
Sigma Aldrich	O1876 O652 74705 (more...)
MP Biomedicals	05217016
Alfa Aesar	31954 44512 44301

Database	Data ID
PubChem	11635

M. W.

254.49432

CAS

593-45-3

Similarity

N/A

ID: 110926

1-isocyanatooctadecane

$$$$ Data

M. F.

C19H37NO

Suppliers	Catalog Number
Sigma Aldrich	305405 O1807
MP Biomedicals	05217021

Database	Data ID
PubChem	66988

M. W.

295.50318

CAS

112-96-9

Similarity

N/A

ID: 110927

(2E,4E)-octa-2,4-dien-1-ol

$$$$ Data More

M. F.

C8H14O

Suppliers	Catalog Number
MP Biomedicals	05217030
Alfa Aesar	A16820
Bide Pharmatech	BD245098

Database	Data ID
PubChem	6436488

M. W.

126.19616

CAS

56904-85-9

Similarity

N/A

ID: 110928

5-nitro-1,2,3,4-tetrahydrophthalazine-1,4-dione

$$$$ Data

M. F.

C8H5N3O4

Suppliers	Catalog Number
Sigma Aldrich	278084
MP Biomedicals	05217035

Database	Data ID
PubChem	3525223

M. W.

207.143

CAS

3682-15-3

Similarity

N/A

ID: 110929

(2E)-oct-2-enal

$$$$ Data

M. F.

C8H14O

Suppliers	Catalog Number
Sigma Aldrich	W321508 269956
MP Biomedicals	05217050
Alfa Aesar	A18830

Database	Data ID
Wikipedia	Shogaol
PubChem	5283324

M. W.

126.19616

CAS

555-66-8

Similarity

N/A

ID: 110930

octadec-9-en-1-amine

$$$$ Data

M. F.

C18H37N

Suppliers	Catalog Number
Sigma Aldrich	O7805 75350
MP Biomedicals	05217055

Database	Data ID
PubChem	6258392

M. W.

267.49308

CAS

112-90-3

Similarity

N/A

ID: 110931

[(5-amino-2-{[({[5-amino-2-(hydroxymethyl)oxolan-3-yl]oxy}(hydroxy)phosphoryl)ox...

$$$$ Data

M. F.

C15H31N3O13P2

Suppliers	Catalog Number
MP Biomedicals	05217057

Database	Data ID
PubChem	44135672

M. W.

523.366462

CAS

9007-49-2

Similarity

N/A

ID: 110932

non-2-yn-1-ol

$$$$ Data

M. F.

C9H16O

Suppliers	Catalog Number
MP Biomedicals	05217064
Alfa Aesar	L06380

Database	Data ID
PubChem	80017

M. W.

140.22274

CAS

5921-73-3

Similarity

N/A

ID: 110933

nonadecane

$$$$ Data More

M. F.

C19H40

Suppliers	Catalog Number
Sigma Aldrich	N4129 N28906 74160 (more...)
MP Biomedicals	05217070
Alfa Aesar	L05701

Database	Data ID
PubChem	12401

M. W.

268.5209

CAS

629-92-5

Similarity

N/A

ID: 110934

ethyl prop-2-en-1-yl carbonate

$$$$ Data

M. F.

C6H10O3

Suppliers	Catalog Number
MP Biomedicals	05217072

Database	Data ID
PubChem	137020

M. W.

130.1418

CAS

557-31-3

Similarity

N/A

ID: 110935

manganese(3+) ion potassium tetrakis(iminomethanide)

$$$$ Data

M. F.

C4KMnN4

Suppliers	Catalog Number
MP Biomedicals	05217097

Database	Data ID
PubChem	25022088

M. W.

198.105949

CAS

Similarity

N/A

ID: 110936

4-methylpent-1-en-3-ol

$$$$ Data

M. F.

C6H12O

Suppliers	Catalog Number
MP Biomedicals	05217100

Database	Data ID
PubChem	20929

M. W.

100.15888

CAS

4798-45-2

Similarity

N/A

ID: 110937

potassium octadec-9-enoate

$$$$ Data

M. F.

C18H33KO2

Suppliers	Catalog Number
Sigma Aldrich	60420 291242
MP Biomedicals	05217101

Database	Data ID
PubChem	23707731

M. W.

320.55172

CAS

143-18-0

Similarity

N/A

ID: 110938

(potassio-λ³-oxy)one

$$$$ Data

M. F.

KO2

Suppliers	Catalog Number
MP Biomedicals	05217103

Database	Data ID
PubChem	0

M. W.

71.0971

CAS

12030-88-5

Similarity

N/A

ID: 110939

potassium propanoate

$$$$ Data

M. F.

C3H5KO2

Suppliers	Catalog Number
MP Biomedicals	05217104

Database	Data ID
Wikipedia	Potassium_propanoate
PubChem	23663619

M. W.

112.1689

CAS

327-62-8

Similarity

N/A

ID: 110940

4-aminopent-3-en-2-one

$$$$ Data

M. F.

C5H9NO

Suppliers	Catalog Number
Sigma Aldrich	691003
MP Biomedicals	05217105
Enamine	EN300-17013

Database	Data ID
PubChem	5355751

M. W.

99.13106

CAS

1118-66-7

Similarity

N/A

ID: 110941

potassium periodate

$$$$ Data

M. F.

IKO4

Suppliers	Catalog Number
Sigma Aldrich	60449 60451 P0517 (more...)
MP Biomedicals	05217112
Alfa Aesar	22896 A11308

Database	Data ID
Wikipedia	Potassium_periodate
PubChem	516896

M. W.

230.00037

CAS

7790-21-8

Similarity

N/A

ID: 110942

pentadecan-5-ol

$$$$ Data

M. F.

C15H32O

Suppliers	Catalog Number
MP Biomedicals	05217114

Database	Data ID
PubChem	9834510

M. W.

228.41398

CAS

Similarity

N/A

ID: 110943

1,2,3,4-tetramethylbenzene

$$$$ Data

M. F.

C10H14

Suppliers	Catalog Number
MP Biomedicals	05217115
Alfa Aesar	L19756

Database	Data ID
PubChem	10263

M. W.

134.21816

CAS

488-23-3

Similarity

N/A

ID: 110944

pentadecan-7-ol

$$$$ Data

M. F.

C15H32O

Suppliers	Catalog Number
MP Biomedicals	05217118

Database	Data ID
PubChem	9856016

M. W.

228.41398

CAS

Similarity

N/A

ID: 110945

dipraseodymium(3+) ion octahydrate trisulfate

$$$$ Data

M. F.

H16O20Pr2S3

Suppliers	Catalog Number
MP Biomedicals	05217125
Alfa Aesar	13180

Database	Data ID
PubChem	25022097

M. W.

714.12534

CAS

13510-41-3

Similarity

N/A

ID: 110946

potassium 12-hydroxyoctadec-9-enoate

$$$$ Data

M. F.

C18H33KO3

Suppliers	Catalog Number
MP Biomedicals	05217130

Database	Data ID
PubChem	23670773

M. W.

336.55112

CAS

7492-30-0

Similarity

N/A

ID: 110947

pentadecan-6-one

$$$$ Data

M. F.

C15H30O

Suppliers	Catalog Number
MP Biomedicals	05217133

Database	Data ID
PubChem	70476

M. W.

226.3981

CAS

1001-45-2

Similarity

N/A

ID: 110948

dipotassium selandiide

$$$$ Data

M. F.

K2Se

Suppliers	Catalog Number
MP Biomedicals	05217135

Database	Data ID
PubChem	73968

M. W.

157.1566

CAS

1312-74-9

Similarity

N/A

ID: 110949

potassium cyanoselanide

$$$$ Data

M. F.

CHKNSe

Suppliers	Catalog Number
MP Biomedicals	05217136
Alfa Aesar	68107

Database	Data ID
PubChem	76960

M. W.

145.08364

CAS

3425-46-5

Similarity

N/A

ID: 110950

potassium (4S)-4-amino-4-carboxybutanoate

$$$$ Data

M. F.

C5H8KNO4

Suppliers	Catalog Number
MP Biomedicals	05217139

Database	Data ID
PubChem	23696295

M. W.

185.21962

CAS

24595-14-0

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