Chembase list of 866358 unique molecular structures

$$$$ Data More

M. F.

C8H12N2

Suppliers	Catalog Number
Sigma Aldrich	X1202 33421
MP Biomedicals	05215973
Bide Pharmatech	BD140564

Database	Data ID
PubChem	15133

M. W.

136.19428

CAS

1477-55-0

Similarity

N/A

ID: 110702

dichlorodipentylstannane

$$$$ Data

M. F.

C10H22Cl2Sn

Suppliers	Catalog Number
MP Biomedicals	05215978

Database	Data ID
PubChem	101979

M. W.

331.88868

CAS

1118-42-9

Similarity

N/A

ID: 110703

(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol hydrochloride

$$$$ Data More

M. F.

C10H16ClNO

Suppliers	Catalog Number
Sigma Aldrich	E2750 E1889 294616 (more...)
MP Biomedicals	05215980
InterBioScreen	BB_NC-1383 STOCK1N-42675

Database	Data ID
PubChem	9581

M. W.

201.69314

CAS

24221-86-1

Similarity

N/A

ID: 110704

hex-3-en-1-yl 2-phenylacetate

$$$$ Data

M. F.

C14H18O2

Suppliers	Catalog Number
MP Biomedicals	05215982

Database	Data ID
PubChem	5352902

M. W.

218.29152

CAS

42436-07-7

Similarity

N/A

ID: 110705

hex-2-en-1-yl propanoate

$$$$ Data

M. F.

C9H16O2

Suppliers	Catalog Number
MP Biomedicals	05215987

Database	Data ID
PubChem	5352463

M. W.

156.22214

CAS

53398-80-4

Similarity

N/A

ID: 110706

2,2,4,6,6-pentamethylheptane

$$$$ Data

M. F.

C12H26

Suppliers	Catalog Number
MP Biomedicals	05215991

Database	Data ID
PubChem	26058

M. W.

170.33484

CAS

31807-55-3

Similarity

N/A

ID: 110707

dodecyl(1-phenyldodecan-2-yl)amine

$$$$ Data

M. F.

C30H55N

Suppliers	Catalog Number
MP Biomedicals	05215994

Database	Data ID
PubChem	44135399

M. W.

429.7644

CAS

Similarity

N/A

ID: 110708

(3Z)-hex-3-en-1-yl 2-oxopropanoate

$$$$ Data

M. F.

C9H14O3

Suppliers	Catalog Number
MP Biomedicals	05215995

Database	Data ID
PubChem	5363291

M. W.

170.20566

CAS

Similarity

N/A

ID: 110709

(2S,3S,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2R,3S,4R,5S,6S)-4,5-dihydroxy-2-(hydr...

$$$$ Data

M. F.

C24H42O21

Suppliers	Catalog Number
MP Biomedicals	05215999

Database	Data ID
PubChem	24892726

M. W.

666.57768

CAS

76081-94-2

Similarity

N/A

ID: 110710

N-(4-methylpentan-2-ylidene)hydroxylamine

$$$$ Data

M. F.

C6H13NO

Suppliers	Catalog Number
MP Biomedicals	05216001

Database	Data ID
PubChem	5354076

M. W.

115.17352

CAS

105-44-2

Similarity

N/A

ID: 110711

8-methyl-4-oxatricyclo[5.2.1.0^{2,6}]dec-8-ene-3,5-dione

$$$$ Data

M. F.

C10H10O3

Suppliers	Catalog Number
MP Biomedicals	05216015

Database	Data ID
PubChem	520186

M. W.

178.1846

CAS

25134-21-8

Similarity

N/A

ID: 110712

hex-3-en-1-yl 2-hydroxybenzoate

$$$$ Data

M. F.

C13H16O3

Suppliers	Catalog Number
MP Biomedicals	05216017

Database	Data ID
PubChem	6021887

M. W.

220.26434

CAS

65405-77-8

Similarity

N/A

ID: 110713

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

$$$$ Data

M. F.

C10H14O3

Suppliers	Catalog Number
MP Biomedicals	05216018
Alfa Aesar	A17449

Database	Data ID
PubChem	6437721

M. W.

182.21636

CAS

39587-79-6

Similarity

N/A

ID: 110714

2-methylnaphtho[2,1-d][1,3]oxazole

$$$$ Data

M. F.

C12H9NO

Suppliers	Catalog Number
MP Biomedicals	05216020

Database	Data ID
PubChem	88652

M. W.

183.20596

CAS

20686-65-1

Similarity

N/A

ID: 110715

methyl 4-nitrobenzoate

$$$$ Data

M. F.

C8H7NO4

Suppliers	Catalog Number
Sigma Aldrich	72962 155985
MP Biomedicals	05216021
Alfa Aesar	A12928

Database	Data ID
PubChem	12083

M. W.

181.14548

CAS

619-50-1

Similarity

N/A

ID: 110716

1-(methylsulfanyl)propane

$$$$ Data

M. F.

C4H10S

Suppliers	Catalog Number
Sigma Aldrich	W526118
MP Biomedicals	05216027
Alfa Aesar	L09346

Database	Data ID
PubChem	19754

M. W.

90.1872

CAS

3877-15-4

Similarity

N/A

ID: 110717

hex-3-en-1-yl pentanoate

$$$$ Data

M. F.

C11H20O2

Suppliers	Catalog Number
MP Biomedicals	05216029

Database	Data ID
PubChem	5352976

M. W.

184.2753

CAS

Similarity

N/A

ID: 110718

2-methylnaphthalene

$$$$ Data More

M. F.

C11H10

Suppliers	Catalog Number
Sigma Aldrich	M57006 67890 45796 (more...)
MP Biomedicals	05216036
Alfa Aesar	L02459

Database	Data ID
PubChem	7055

M. W.

142.1971

CAS

91-57-6

Similarity

N/A

ID: 110719

3,3,5,9,11,11,14,14,16-nonamethyl-2,6,8,12,13,17-hexaoxa-1,7-diborabicyclo[5.5.5...

$$$$ Data

M. F.

C18H36B2O6

Suppliers	Catalog Number
MP Biomedicals	05216038

Database	Data ID
PubChem	44135871

M. W.

370.09684

CAS

Similarity

N/A

ID: 110720

3-methylnonan-2-one

$$$$ Data

M. F.

C10H20O

Suppliers	Catalog Number
MP Biomedicals	05216049

Database	Data ID
PubChem	12634597

M. W.

156.2652

CAS

Similarity

N/A

ID: 110721

3-methylpentane

$$$$ Data

M. F.

C6H14

Suppliers	Catalog Number
Sigma Aldrich	M66005 68322 68320 (more...)
MP Biomedicals	05216051
Alfa Aesar	L03133

Database	Data ID
Wikipedia	3-Methylpentane
PubChem	7282

M. W.

86.17536

CAS

96-14-0

Similarity

N/A

ID: 110722

3-(2-nitroprop-1-en-1-yl)-1H-indole

$$$$ Data

M. F.

C11H10N2O2

Suppliers	Catalog Number
MP Biomedicals	05216070

Database	Data ID
PubChem	5291187

M. W.

202.2093

CAS

Similarity

N/A

ID: 110723

3-methylnonane

$$$$ Data

M. F.

C10H22

Suppliers	Catalog Number
Sigma Aldrich	68080
MP Biomedicals	05216072

Database	Data ID
PubChem	22202

M. W.

142.28168

CAS

5911-04-6

Similarity

N/A

ID: 110724

methyl pentadecanoate

$$$$ Data

M. F.

C16H32O2

Suppliers	Catalog Number
Sigma Aldrich	P6250 235458 76560
MP Biomedicals	05216075

Database	Data ID
PubChem	23518

M. W.

256.42408

CAS

7132-64-1

Similarity

N/A

ID: 110725

undecan-2-ol

$$$$ Data

M. F.

C11H24O

Suppliers	Catalog Number
Sigma Aldrich	W324604 94070 U1206
MP Biomedicals	05216078
Alfa Aesar	A14441

Database	Data ID
PubChem	15448

M. W.

172.30766

CAS

1653-30-1

Similarity

N/A

ID: 110726

methyl(octadecyl)amine

$$$$ Data

M. F.

C19H41N

Suppliers	Catalog Number
Sigma Aldrich	M65009 68166
MP Biomedicals	05216092

Database	Data ID
PubChem	75539

M. W.

283.53554

CAS

2439-55-6

Similarity

N/A

ID: 110727

2-methyloctane

$$$$ Data

M. F.

C9H20

Suppliers	Catalog Number
Sigma Aldrich	68170
MP Biomedicals	05216094

Database	Data ID
PubChem	18591

M. W.

128.2551

CAS

34464-40-9

Similarity

N/A

ID: 110728

1-(methylsulfanyl)nonane

$$$$ Data

M. F.

C10H22S

Suppliers	Catalog Number
MP Biomedicals	05216108

Database	Data ID
PubChem	524804

M. W.

174.34668

CAS

59973-07-8

Similarity

N/A

ID: 110729

1,2-bis(morpholin-4-yl)ethan-1-one

$$$$ Data

M. F.

C10H18N2O3

Suppliers	Catalog Number
MP Biomedicals	05216110

Database	Data ID
PubChem	242924

M. W.

214.26152

CAS

1440-62-6

Similarity

N/A

ID: 110730

{3-methylbicyclo[2.2.1]heptan-2-yl}methanol

$$$$ Data

M. F.

C9H16O

Suppliers	Catalog Number
MP Biomedicals	05216111

Database	Data ID
PubChem	97995

M. W.

140.22274

CAS

6968-75-8

Similarity

N/A

ID: 110731

sodium methyl sulfate

$$$$ Data

M. F.

CH3NaO4S

Suppliers	Catalog Number
Sigma Aldrich	318183
MP Biomedicals	05216114

Database	Data ID
PubChem	2735086

M. W.

134.08689

CAS

512-42-5

Similarity

N/A

ID: 110732

2-methylbutanedioic acid

$$$$ Data

M. F.

C5H8O4

Suppliers	Catalog Number
Sigma Aldrich	M81209 65910
MP Biomedicals	05216116
Bide Pharmatech	BD2838

Database	Data ID
PubChem	10349

M. W.

132.11462

CAS

498-21-5

Similarity

N/A

ID: 110733

3-methyl-1$l^{6}-thiolane-1,1-dione

$$$$ Data

M. F.

C5H10O2S

Suppliers	Catalog Number
MP Biomedicals	05216117

Database	Data ID
PubChem	79119

M. W.

134.1967

CAS

872-93-5

Similarity

N/A

ID: 110734

4-(3-methyl-5-oxo-2,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid

$$$$ Data

M. F.

C10H10N2O4S

Suppliers	Catalog Number
MP Biomedicals	05216118

Database	Data ID
PubChem	1550927

M. W.

254.2624

CAS

89-36-1

Similarity

N/A

ID: 110735

3-methyloctane

$$$$ Data

M. F.

C9H20

Suppliers	Catalog Number
MP Biomedicals	05216120

Database	Data ID
PubChem	16664

M. W.

128.2551

CAS

2216-33-3

Similarity

N/A

ID: 110736

3-methyloctan-3-ol

$$$$ Data

M. F.

C9H20O

Suppliers	Catalog Number
Sigma Aldrich	533890
MP Biomedicals	05216121
Alfa Aesar	A19907

Database	Data ID
Wikipedia	3-Methyl-3-octanol
PubChem	21432

M. W.

144.2545

CAS

5340-36-3

Similarity

N/A

ID: 110737

methyl(octyl)amine

$$$$ Data

M. F.

C9H21N

Suppliers	Catalog Number
MP Biomedicals	05216123
Alfa Aesar	L18639
Bide Pharmatech	BD224609

Database	Data ID
PubChem	75538

M. W.

143.26974

CAS

2439-54-5

Similarity

N/A

ID: 110738

4-methyloctane

$$$$ Data

M. F.

C9H20

Suppliers	Catalog Number
MP Biomedicals	05216129

Database	Data ID
PubChem	16665

M. W.

128.2551

CAS

2216-34-4

Similarity

N/A

ID: 110739

2-methylpentan-1-ol

$$$$ Data

M. F.

C6H14O

Suppliers	Catalog Number
Sigma Aldrich	214019 68370
MP Biomedicals	05216130
Bide Pharmatech	BD76695

Database	Data ID
Wikipedia	2-Methyl-1-pentanol
PubChem	7745

M. W.

102.17476

CAS

105-30-6

Similarity

N/A

ID: 110740

4-methylpentan-1-ol

$$$$ Data

M. F.

C6H14O

Suppliers	Catalog Number
Sigma Aldrich	M66951 68430
MP Biomedicals	05216132
TRC	I819615

Database	Data ID
Wikipedia	4-Methyl-1-pentanol
PubChem	12296

M. W.

102.17476

CAS

626-89-1

Similarity

N/A

ID: 110741

3-methylpent-1-ene

$$$$ Data

M. F.

C6H12

Suppliers	Catalog Number
Sigma Aldrich	111147 68470
MP Biomedicals	05216134
Alfa Aesar	L11525

Database	Data ID
PubChem	12969

M. W.

84.15948

CAS

760-20-3

Similarity

N/A

ID: 110742

propan-2-ylmethanetricarboxylic acid

$$$$ Data

M. F.

C7H10O6

Suppliers	Catalog Number
MP Biomedicals	05216142

Database	Data ID
PubChem	22134323

M. W.

190.1507

CAS

Similarity

N/A

ID: 110743

trimolybdaza-1,4-diene

$$$$ Data

M. F.

Mo3N2

Suppliers	Catalog Number
MP Biomedicals	05216151

Database	Data ID
PubChem	25147452

M. W.

315.8934

CAS

Similarity

N/A

ID: 110744

4-methylpyridine

$$$$ Data More

M. F.

C6H7N

Suppliers	Catalog Number
Sigma Aldrich	131490 239615
MP Biomedicals	05216161
Alfa Aesar	A15595

Database	Data ID
PubChem	7963

M. W.

93.12648

CAS

108-89-4

Similarity

N/A

ID: 110745

1-(methylsulfanyl)octane

$$$$ Data

M. F.

C9H20S

Suppliers	Catalog Number
MP Biomedicals	05216167

Database	Data ID
PubChem	77289

M. W.

160.3201

CAS

3698-95-1

Similarity

N/A

ID: 110746

(2E)-4-methylpent-2-ene

$$$$ Data

M. F.

C6H12

Suppliers	Catalog Number
Sigma Aldrich	68522
MP Biomedicals	05216170

Database	Data ID
PubChem	172092

M. W.

84.15948

CAS

4461-48-7

Similarity

N/A

ID: 110747

1-butylcyclohexan-1-ol

$$$$ Data

M. F.

C10H20O

Suppliers	Catalog Number
MP Biomedicals	05216177
Alfa Aesar	B20579

Database	Data ID
PubChem	138505

M. W.

156.2652

CAS

5445-30-7

Similarity

N/A

ID: 110748

2-methyl-5-phenyl-1,3-benzoxazole

$$$$ Data

M. F.

C14H11NO

Suppliers	Catalog Number
Sigma Aldrich	222259
MP Biomedicals	05216182
A&J Pharmtech	AJA-O12989 AJA-O11264

Database	Data ID
PubChem	112786

M. W.

209.24324

CAS

61931-68-8

Similarity

N/A

ID: 110749

1-iodo-4-isocyanatobenzene

$$$$ Data

M. F.

C7H4INO

Suppliers	Catalog Number
MP Biomedicals	05216184

Database	Data ID
PubChem	3399787

M. W.

245.01723

CAS

15845-62-2

Similarity

N/A

ID: 110750

6-methyl-2-phenyl-2,3-dihydropyridazin-3-one

$$$$ Data

M. F.

C11H10N2O

Suppliers	Catalog Number
MP Biomedicals	05216188

Database	Data ID
PubChem	459137

M. W.

186.2099

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