Chembase list of 866358 unique molecular structures

$$$$ Data

M. F.

C11H24O

Suppliers	Catalog Number
MP Biomedicals	05225170

Database	Data ID
PubChem	137918

M. W.

172.30766

CAS

3396-02-9

Similarity

N/A

ID: 112652

(1S,3S)-3-methylcyclohexan-1-ol

$$$$ Data

M. F.

C7H14O

Suppliers	Catalog Number
MP Biomedicals	05225171

Database	Data ID
PubChem	642633

M. W.

114.18546

CAS

7443-55-2

Similarity

N/A

ID: 112653

disodium 4-[2-(1-oxo-4-sulfonato-1,2-dihydronaphthalen-2-ylidene)hydrazin-1-yl]n...

$$$$ Data

M. F.

C20H12N2Na2O7S2

Suppliers	Catalog Number
MP Biomedicals	05225174

Database	Data ID
PubChem	5359894

M. W.

502.42802

CAS

3567-69-9

Similarity

N/A

ID: 112654

4-methyldecan-4-ol

$$$$ Data

M. F.

C11H24O

Suppliers	Catalog Number
MP Biomedicals	05225176

Database	Data ID
PubChem	44135627

M. W.

172.30766

CAS

Similarity

N/A

ID: 112655

3-methyldodecan-3-ol

$$$$ Data

M. F.

C13H28O

Suppliers	Catalog Number
MP Biomedicals	05225187

Database	Data ID
PubChem	44135867

M. W.

200.36082

CAS

Similarity

N/A

ID: 112656

1,5,5-trimethyl-3-methylidenecyclohex-1-ene

$$$$ Data

M. F.

C10H16

Suppliers	Catalog Number
MP Biomedicals	05225191

Database	Data ID
PubChem	140110

M. W.

136.23404

CAS

16609-28-2

Similarity

N/A

ID: 112657

trichloro(methyl)germane

$$$$ Data

M. F.

CH3Cl3Ge

Suppliers	Catalog Number
MP Biomedicals	05225200
Alfa Aesar	41449

Database	Data ID
PubChem	70436

M. W.

194.03352

CAS

993-10-2

Similarity

N/A

ID: 112658

benzaldehyde

$$$$ Data More

M. F.

C7H6O

Suppliers	Catalog Number
Sigma Aldrich	B6259 418099 W212717 (more...)
MP Biomedicals	05225203
Alfa Aesar	30749 A10348

Database	Data ID
Wikipedia	Benzaldehyde
PubChem	240

M. W.

106.12194

CAS

100-52-7

Similarity

N/A

ID: 112659

8-methylheptadecan-8-ol

$$$$ Data

M. F.

C18H38O

Suppliers	Catalog Number
MP Biomedicals	05225204

Database	Data ID
PubChem	588561

M. W.

270.49372

CAS

Similarity

N/A

ID: 112660

4-methylhept-3-ene

$$$$ Data

M. F.

C8H16

Suppliers	Catalog Number
MP Biomedicals	05225210

Database	Data ID
PubChem	5364638

M. W.

112.21264

CAS

Similarity

N/A

ID: 112661

6-methylhept-2-yne

$$$$ Data

M. F.

C8H14

Suppliers	Catalog Number
MP Biomedicals	05225212
Alfa Aesar	B20881

Database	Data ID
PubChem	142809

M. W.

110.19676

CAS

51065-64-6

Similarity

N/A

ID: 112662

1-methylazepane

$$$$ Data

M. F.

C7H15N

Suppliers	Catalog Number
MP Biomedicals	05225216

Database	Data ID
PubChem	70940

M. W.

113.2007

CAS

7500-14-3

Similarity

N/A

ID: 112663

3-methylnonadecan-3-ol

$$$$ Data

M. F.

C20H42O

Suppliers	Catalog Number
MP Biomedicals	05225233

Database	Data ID
PubChem	44135632

M. W.

298.54688

CAS

Similarity

N/A

ID: 112664

3-methylnonan-3-ol

$$$$ Data

M. F.

C10H22O

Suppliers	Catalog Number
MP Biomedicals	05225235
Alfa Aesar	B20640

Database	Data ID
PubChem	89428

M. W.

158.28108

CAS

21078-72-8

Similarity

N/A

ID: 112665

2-methylnonan-4-one

$$$$ Data

M. F.

C10H20O

Suppliers	Catalog Number
MP Biomedicals	05225236

Database	Data ID
PubChem	246758

M. W.

156.2652

CAS

Similarity

N/A

ID: 112666

2-methyloctadecan-2-ol

$$$$ Data

M. F.

C19H40O

Suppliers	Catalog Number
MP Biomedicals	05225238

Database	Data ID
PubChem	20571545

M. W.

284.5203

CAS

Similarity

N/A

ID: 112667

2-methyloctadec-7-ene

$$$$ Data

M. F.

C19H38

Suppliers	Catalog Number
MP Biomedicals	05225239

Database	Data ID
PubChem	5363114

M. W.

266.50502

CAS

35354-39-3

Similarity

N/A

ID: 112668

2-methylpentan-3-one

$$$$ Data

M. F.

C6H12O

Suppliers	Catalog Number
Sigma Aldrich	108707 04220 04222
MP Biomedicals	05225249

Database	Data ID
Wikipedia	Ethyl_isopropyl_ketone
PubChem	11265

M. W.

100.15888

CAS

565-69-5

Similarity

N/A

ID: 112669

2-methyloct-2-ene

$$$$ Data

M. F.

C9H18

Suppliers	Catalog Number
MP Biomedicals	05225252

Database	Data ID
PubChem	140163

M. W.

126.23922

CAS

16993-86-5

Similarity

N/A

ID: 112670

3-methylpent-3-en-1-ol

$$$$ Data

M. F.

C6H12O

Suppliers	Catalog Number
MP Biomedicals	05225253

Database	Data ID
PubChem	5362800

M. W.

100.15888

CAS

Similarity

N/A

ID: 112671

4-methylnonan-5-one

$$$$ Data

M. F.

C10H20O

Suppliers	Catalog Number
MP Biomedicals	05225255
Alfa Aesar	B23219
T&W Pharma.	TW000074

Database	Data ID
PubChem	520768

M. W.

156.2652

CAS

35900-26-6

Similarity

N/A

ID: 112672

2-methyl-1-phenylprop-2-en-1-ol

$$$$ Data

M. F.

C10H12O

Suppliers	Catalog Number
MP Biomedicals	05225260
Alfa Aesar	B20936

Database	Data ID
PubChem	138211

M. W.

148.20168

CAS

4383-08-8

Similarity

N/A

ID: 112673

2-methyloct-3-ene

$$$$ Data

M. F.

C9H18

Suppliers	Catalog Number
MP Biomedicals	05225261

Database	Data ID
PubChem	5365951

M. W.

126.23922

CAS

52937-36-7

Similarity

N/A

ID: 112674

4-methylpent-4-en-2-ol

$$$$ Data

M. F.

C6H12O

Suppliers	Catalog Number
MP Biomedicals	05225262

Database	Data ID
PubChem	102730

M. W.

100.15888

CAS

Similarity

N/A

ID: 112675

4-methylpent-1-yne

$$$$ Data

M. F.

C6H10

Suppliers	Catalog Number
Sigma Aldrich	533882
MP Biomedicals	05225263
Alfa Aesar	L05537

Database	Data ID
PubChem	138948

M. W.

82.1436

CAS

7154-75-8

Similarity

N/A

ID: 112676

(2-methylundecyl)benzene

$$$$ Data

M. F.

C18H30

Suppliers	Catalog Number
MP Biomedicals	05225264

Database	Data ID
PubChem	292734

M. W.

246.4308

CAS

Similarity

N/A

ID: 112677

2-methyl-1-phenylundecan-2-ol

$$$$ Data

M. F.

C18H30O

Suppliers	Catalog Number
MP Biomedicals	05225265

Database	Data ID
PubChem	44135625

M. W.

262.4302

CAS

Similarity

N/A

ID: 112678

4-methylbenzene-1,2-dicarboxylic acid

$$$$ Data

M. F.

C9H8O4

Suppliers	Catalog Number
Sigma Aldrich	348309
MP Biomedicals	05225267

Database	Data ID
PubChem	20310

M. W.

180.15742

CAS

4316-23-8

Similarity

N/A

ID: 112679

6-methylhepta-3,5-dien-2-one

$$$$ Data

M. F.

C8H12O

Suppliers	Catalog Number
MP Biomedicals	05225268
Alfa Aesar	L09169
Bide Pharmatech	BD109685

Database	Data ID
PubChem	5370101

M. W.

124.18028

CAS

1604-28-0

Similarity

N/A

ID: 112680

pent-1-en-1-yl 2-methylbenzoate

$$$$ Data

M. F.

C13H16O2

Suppliers	Catalog Number
MP Biomedicals	05225270

Database	Data ID
PubChem	25021931

M. W.

204.26494

CAS

Similarity

N/A

ID: 112681

4-methylpent-2-yne

$$$$ Data

M. F.

C6H10

Suppliers	Catalog Number
Sigma Aldrich	649082
MP Biomedicals	05225271

Database	Data ID
PubChem	140789

M. W.

82.1436

CAS

21020-27-9

Similarity

N/A

ID: 112682

4-methyl-1,3-dihydro-2-benzofuran-1,3-dione

$$$$ Data

M. F.

C9H6O3

Suppliers	Catalog Number
MP Biomedicals	05225272
Alfa Aesar	B22864
A&J Pharmtech	AJA-O5029

Database	Data ID
PubChem	98500

M. W.

162.14214

CAS

4792-30-7

Similarity

N/A

ID: 112683

pent-1-en-1-yl 2,2-dimethylpropanoate

$$$$ Data

M. F.

C10H18O2

Suppliers	Catalog Number
MP Biomedicals	05225274

Database	Data ID
PubChem	15321782

M. W.

170.24872

CAS

Similarity

N/A

ID: 112684

N,2,2-trimethylpropanamide

$$$$ Data

M. F.

C6H13NO

Suppliers	Catalog Number
Sigma Aldrich	451452
MP Biomedicals	05225277
Alfa Aesar	L08916

Database	Data ID
PubChem	138844

M. W.

115.17352

CAS

6830-83-7

Similarity

N/A

ID: 112685

pentakis(prop-1-en-1-yl)oxolane-2,5-dione

$$$$ Data

M. F.

C19H25O3

Suppliers	Catalog Number
MP Biomedicals	05225284

Database	Data ID
PubChem	0

M. W.

301.4

CAS

Similarity

N/A

ID: 112686

1-methylpyrrolidine-2,5-dione

$$$$ Data

M. F.

C5H7NO2

Suppliers	Catalog Number
Sigma Aldrich	325384
MP Biomedicals	05225287
Alfa Aesar	A12956

Database	Data ID
PubChem	70717

M. W.

113.11458

CAS

1121-07-9

Similarity

N/A

ID: 112687

1,2-dimethyl-1H,2H,4aH,4bH,8aH,9H,9aH-pyrido[3,4-b]indol-7-ol hydrochloride

$$$$ Data

M. F.

C13H19ClN2O

Suppliers	Catalog Number
MP Biomedicals	05225289

Database	Data ID
PubChem	44135643

M. W.

254.75576

CAS

Similarity

N/A

ID: 112688

disodium diironoylolate

$$$$ Data

M. F.

Fe2Na2O4

Suppliers	Catalog Number
MP Biomedicals	05225294

Database	Data ID
PubChem	25022161

M. W.

221.66714

CAS

12062-85-0

Similarity

N/A

ID: 112689

4-methyltridecan-4-ol

$$$$ Data

M. F.

C14H30O

Suppliers	Catalog Number
MP Biomedicals	05225295

Database	Data ID
PubChem	13109032

M. W.

214.3874

CAS

Similarity

N/A

ID: 112690

1-[4-(morpholin-4-yl)phenyl]ethan-1-one

$$$$ Data More

M. F.

C12H15NO2

Suppliers	Catalog Number
Sigma Aldrich	119865
MP Biomedicals	05225311
Enamine	EN300-17200

Database	Data ID
PubChem	38362

M. W.

205.253

CAS

39910-98-0

Similarity

N/A

ID: 112691

4-(4-benzoylphenyl)morpholine

$$$$ Data

M. F.

C17H17NO2

Suppliers	Catalog Number
Sigma Aldrich	136204
MP Biomedicals	05225323

Database	Data ID
PubChem	90600

M. W.

267.32238

CAS

24758-49-4

Similarity

N/A

ID: 112692

tribromoneodymium

$$$$ Data

M. F.

Br3Nd

Suppliers	Catalog Number
Sigma Aldrich	439711 466115
MP Biomedicals	05225330

Database	Data ID
PubChem	83564

M. W.

383.952

CAS

13536-80-6

Similarity

N/A

ID: 112693

3-(benzoyloxy)-2,2-dimethylpropyl benzoate

$$$$ Data

M. F.

C19H20O4

Suppliers	Catalog Number
MP Biomedicals	05225336

Database	Data ID
PubChem	20169

M. W.

312.3597

CAS

4196-89-8

Similarity

N/A

ID: 112694

3,7,11-trimethyldodeca-1,6,10-trien-3-yl acetate

$$$$ Data

M. F.

C17H28O2

Suppliers	Catalog Number
MP Biomedicals	05225337

Database	Data ID
PubChem	5363426

M. W.

264.40302

CAS

2306-78-7

Similarity

N/A

ID: 112695

nickelylidynestibane

$$$$ Data

M. F.

NiSb

Suppliers	Catalog Number
MP Biomedicals	05225339

Database	Data ID
PubChem	61553

M. W.

180.4534

CAS

Similarity

N/A

ID: 112696

nickel(2+) ion dibromate

$$$$ Data

M. F.

Br2NiO6

Suppliers	Catalog Number
MP Biomedicals	05225340

Database	Data ID
PubChem	167113

M. W.

314.4978

CAS

14550-87-9

Similarity

N/A

ID: 112697

nickel(2+) ion bis(iminomethanide)

$$$$ Data

M. F.

C2N2Ni

Suppliers	Catalog Number
MP Biomedicals	05225344

Database	Data ID
PubChem	6093189

M. W.

110.7282

CAS

557-19-7

Similarity

N/A

ID: 112698

3,7,11-trimethyldodeca-1,6,10-trien-3-yl 2-methylpropanoate

$$$$ Data

M. F.

C19H32O2

Suppliers	Catalog Number
MP Biomedicals	05225351

Database	Data ID
PubChem	5363453

M. W.

292.45618

CAS

2639-68-1

Similarity

N/A

ID: 112699

N-hydroxypyridine-3-carboxamide

$$$$ Data

M. F.

C6H6N2O2

Suppliers	Catalog Number
Sigma Aldrich	N9627
MP Biomedicals	05225354

Database	Data ID
PubChem	71211

M. W.

138.12404

CAS

5657-61-4

Similarity

N/A

ID: 112700

3-(4-methoxy-2-nitrophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione

$$$$ Data

M. F.

C11H8N2O5

Suppliers	Catalog Number
MP Biomedicals	05225375

Database	Data ID
PubChem	25021999

M. W.

248.19162

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