Chembase list of 866358 unique molecular structures

$$$$ Data

M. F.

C12H10N2O2S

Suppliers	Catalog Number
Sigma Aldrich	A69188
Bide Pharmatech	BD0734

Database	Data ID
PubChem	7566

M. W.

246.285

CAS

101-59-7

Similarity

N/A

ID: 145802

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

$$$$ Data

M. F.

C13H17NO

Suppliers	Catalog Number
Sigma Aldrich	119725

Database	Data ID
PubChem	82561

M. W.

203.28018

CAS

10342-85-5

Similarity

N/A

ID: 145803

4-chloro-5-methyl-2-nitrophenol

$$$$ Data

M. F.

C7H6ClNO3

Suppliers	Catalog Number
Sigma Aldrich	146269

Database	Data ID
PubChem	23532

M. W.

187.58044

CAS

7147-89-9

Similarity

N/A

ID: 145804

propan-1-ol; trifluoroborane

$$$$ Data

M. F.

C3H8BF3O

Suppliers	Catalog Number
Sigma Aldrich	156825

Database	Data ID
PubChem	16211335

M. W.

127.9012296

CAS

762-48-1

Similarity

N/A

ID: 145805

1,4-dimethyl (2R,3R)-2,3-dihydroxybutanedioate

$$$$ Data

M. F.

C6H10O6

Suppliers	Catalog Number
Sigma Aldrich	163457 95365
Alfa Aesar	L11472
Bide Pharmatech	BD135659

Database	Data ID
PubChem	11851

M. W.

178.14

CAS

13171-64-7

Similarity

N/A

ID: 145806

3-[2-(diethylamino)ethyl]-7-hydroxy-4-methyl-2H-chromen-2-one hydrochloride

$$$$ Data

M. F.

C16H22ClNO3

Suppliers	Catalog Number
Sigma Aldrich	188611
InterBioScreen	STOCK1N-24920

Database	Data ID
PubChem	5731423

M. W.

311.80378

CAS

15776-59-7

Similarity

N/A

ID: 145807

palladium(2+) ion hydrate dinitrate

$$$$ Data

M. F.

H2N2O7Pd

Suppliers	Catalog Number
Sigma Aldrich	205761

Database	Data ID
PubChem	16211503

M. W.

248.44508

CAS

207596-32-5

Similarity

N/A

ID: 145808

2-[(2-hydroxyethyl)amino]ethan-1-ol hydrochloride

$$$$ Data

M. F.

C4H12ClNO2

Suppliers	Catalog Number
Sigma Aldrich	209287

Database	Data ID
PubChem	518946

M. W.

141.59658

CAS

14426-21-2

Similarity

N/A

ID: 145809

2-(4,5-dibromo-6-hydroxy-2,7-dinitro-3-oxo-3H-xanthen-9-yl)benzoic acid

$$$$ Data

M. F.

C20H8Br2N2O9

Suppliers	Catalog Number
Sigma Aldrich	E8017 212954

Database	Data ID
PubChem	29091

M. W.

580.09352

CAS

56360-46-4

Similarity

N/A

ID: 145810

sodium triethylboranuide

$$$$ Data

M. F.

C6H15BNa

Suppliers	Catalog Number
Sigma Aldrich	227307 213411 72054

Database	Data ID
PubChem	23667700

M. W.

120.98407

CAS

17979-81-6

Similarity

N/A

ID: 145811

2-methylfuran-3-thiol

$$$$ Data

M. F.

C5H6OS

Suppliers	Catalog Number
Sigma Aldrich	441163 W318809
TRC	M305450
Enamine	EN300-126929

Database	Data ID
PubChem	34286

M. W.

114.16554

CAS

28588-74-1

Similarity

N/A

ID: 145812

2-methyl-4-oxo-4H-pyran-3-yl 2-methylpropanoate

$$$$ Data

M. F.

C10H12O4

Suppliers	Catalog Number
Sigma Aldrich	W346209

Database	Data ID
PubChem	3354132

M. W.

196.19988

CAS

65416-14-0

Similarity

N/A

ID: 145813

methyl 2-(4-methylphenoxy)acetate

$$$$ Data

M. F.

C10H12O3

Suppliers	Catalog Number
Sigma Aldrich	W506605

Database	Data ID
PubChem	601946

M. W.

180.20048

CAS

38768-63-7

Similarity

N/A

ID: 145814

pent-3-en-2-one

$$$$ Data

M. F.

C5H8O

Suppliers	Catalog Number
Sigma Aldrich	145017 W341703 77042
Alfa Aesar	L13031
Enamine	EN300-70754

Database	Data ID
PubChem	637920

M. W.

84.11642

CAS

625-33-2

Similarity

N/A

ID: 145815

2-[(1S,3R,5s,7s)-3-(carboxymethyl)adamantan-1-yl]acetic acid

$$$$ Data

M. F.

C14H20O4

Suppliers	Catalog Number
Sigma Aldrich	146226

Database	Data ID
PubChem	86624

M. W.

252.3062

CAS

17768-28-4

Similarity

N/A

ID: 145816

$$$$ Data

M. F.

C33H63N3O3

Suppliers	Catalog Number
Sigma Aldrich	181153

Database	Data ID
PubChem	71311188

M. W.

549.87162

CAS

25035-04-5

Similarity

N/A

ID: 145817

2,3-diaminopropanoic acid hydrobromide

$$$$ Data

M. F.

C3H9BrN2O2

Suppliers	Catalog Number
Sigma Aldrich	D24005
Enamine	EN300-121001

Database	Data ID
PubChem	3084297

M. W.

185.01976

CAS

18635-45-5

Similarity

N/A

ID: 145818

iron(3+) ion 9H-fluoren-9-ide cyclopenta-2,4-dien-1-ide hexafluoro-λ⁵

$$$$ Data

M. F.

C18H14F6FeP

Suppliers	Catalog Number
Sigma Aldrich	484199

Database	Data ID
PubChem	71311189

M. W.

431.1129402

CAS

38959-35-2

Similarity

N/A

ID: 145819

(2,2,2-²H₃)acetaldehyde

$$$$ Data

M. F.

C2H4O

Suppliers	Catalog Number
Sigma Aldrich	487767

Database	Data ID
PubChem	140625

M. W.

44.05256

CAS

19901-15-6

Similarity

N/A

ID: 145820

(2S)-2-amino(1-¹³C)butanedioic acid

$$$$ Data

M. F.

C4H7NO4

Suppliers	Catalog Number
Sigma Aldrich	489972

Database	Data ID
PubChem	16213451

M. W.

134.09533484

CAS

81201-97-0

Similarity

N/A

ID: 145821

dichloro(¹³C)methane

$$$$ Data

M. F.

CH2Cl2

Suppliers	Catalog Number
Sigma Aldrich	492183

Database	Data ID
PubChem	12222467

M. W.

85.92523484

CAS

70110-03-1

Similarity

N/A

ID: 145822

(2,2-²H₂)propane

$$$$ Data

M. F.

C3H8

Suppliers	Catalog Number
Sigma Aldrich	493317

Database	Data ID
PubChem	6914130

M. W.

44.09562

CAS

2875-95-8

Similarity

N/A

ID: 145823

(2S,4S,5R)-1-(anthracen-9-ylmethyl)-5-ethenyl-2-[(R)-(prop-2-en-1-yloxy)(quinoli...

$$$$ Data

M. F.

C37H37BrN2O

Suppliers	Catalog Number
Sigma Aldrich	499617

Database	Data ID
PubChem	10886583

M. W.

605.60648

CAS

200132-54-3

Similarity

N/A

ID: 145824

(4-methoxyphenyl)dimethylprop-2-en-1-ylsilane

$$$$ Data

M. F.

C12H18OSi

Suppliers	Catalog Number
Sigma Aldrich	511048

Database	Data ID
PubChem	5067178

M. W.

206.35622

CAS

68469-60-3

Similarity

N/A

ID: 145825

[(2R,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-azidooxan-2-yl]methyl acetate

$$$$ Data

M. F.

C14H19N3O9

Suppliers	Catalog Number
Sigma Aldrich	513970 513997

Database	Data ID
PubChem	2781041

M. W.

373.31536

CAS

13992-26-2

Similarity

N/A

ID: 145826

propane-1-thiol

$$$$ Data

M. F.

C3H8S

Suppliers	Catalog Number
Sigma Aldrich	W352101 P50757 525820 (more...)
Alfa Aesar	43420

Database	Data ID
PubChem	7848

M. W.

76.16062

CAS

107-03-9

Similarity

N/A

ID: 145827

1,3-dimethyl 5-methoxybenzene-1,3-dicarboxylate

$$$$ Data

M. F.

C11H12O5

Suppliers	Catalog Number
Sigma Aldrich	528773
A&J Pharmtech	AJA-O33136

Database	Data ID
PubChem	4167302

M. W.

224.20998

CAS

20319-44-2

Similarity

N/A

ID: 145828

N-(4-chlorobutyl)-N-methylcarbamoyl chloride

$$$$ Data

M. F.

C6H11Cl2NO

Suppliers	Catalog Number
Sigma Aldrich	530115

Database	Data ID
PubChem	4647603

M. W.

184.06364

CAS

302912-48-7

Similarity

N/A

ID: 145829

3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)propanenitrile

$$$$ Data

M. F.

C11H10N2O2

Suppliers	Catalog Number
Sigma Aldrich	535621

Database	Data ID
PubChem	4524659

M. W.

202.2093

CAS

23866-12-8

Similarity

N/A

ID: 145830

tris(methanidylidyneoxidanium) triamine tungsten

$$$$ Data

M. F.

C3H9N3O3W

Suppliers	Catalog Number
Sigma Aldrich	541109

Database	Data ID
PubChem	16217041

M. W.

318.96186

CAS

58204-42-5

Similarity

N/A

ID: 145831

2-(bromomagnesio)thiophene

$$$$ Data

M. F.

C4H3BrMgS

Suppliers	Catalog Number
Sigma Aldrich	550442

Database	Data ID
PubChem	11074151

M. W.

187.34062

CAS

5713-61-1

Similarity

N/A

ID: 145832

methyl N-[(1S)-2-hydroxy-1,2,2-triphenylethyl]carbamate

$$$$ Data

M. F.

C22H21NO3

Suppliers	Catalog Number
Sigma Aldrich	554421

Database	Data ID
PubChem	16217131

M. W.

347.40704

CAS

Similarity

N/A

ID: 145833

(1-phenylethenyl)benzene

$$$$ Data

M. F.

C14H12

Suppliers	Catalog Number
Sigma Aldrich	D206806 42740
Alfa Aesar	A14434

Database	Data ID
PubChem	10740

M. W.

180.24508

CAS

530-48-3

Similarity

N/A

ID: 145834

1,3-bis(4-methoxyphenyl)propane-1,3-dione

$$$$ Data

M. F.

C17H16O4

Suppliers	Catalog Number
Sigma Aldrich	480495

Database	Data ID
PubChem	87596

M. W.

284.30654

CAS

18362-51-1

Similarity

N/A

ID: 145835

5-chloro-2-nitrobenzonitrile

$$$$ Data

M. F.

C7H3ClN2O2

Suppliers	Catalog Number
Sigma Aldrich	115614
Chemik	CHB27319

Database	Data ID
PubChem	100506

M. W.

182.56392

CAS

34662-31-2

Similarity

N/A

ID: 145836

2-ethylhexane-1,3-diol

$$$$ Data

M. F.

C8H18O2

Suppliers	Catalog Number
Sigma Aldrich	E29125 34339 PS102
Alfa Aesar	A10898
Bide Pharmatech	BD23226

Database	Data ID
PubChem	7211

M. W.

146.22732

CAS

94-96-2

Similarity

N/A

ID: 145837

4-(hydroxymethyl)pyridin-1-ium-1-olate

$$$$ Data

M. F.

C6H7NO2

Suppliers	Catalog Number
Sigma Aldrich	P67609

Database	Data ID
PubChem	89666

M. W.

125.12528

CAS

22346-75-4

Similarity

N/A

ID: 145838

2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 2-methylpropanoate

$$$$ Data

M. F.

C14H24O2

Suppliers	Catalog Number
Sigma Aldrich	W305006

Database	Data ID
PubChem	522673

M. W.

224.33916

CAS

7774-65-4

Similarity

N/A

ID: 145839

4-(butoxymethyl)-2-methoxyphenol

$$$$ Data

M. F.

C12H18O3

Suppliers	Catalog Number
Sigma Aldrich	W379603
Bide Pharmatech	BD156350

Database	Data ID
PubChem	5084146

M. W.

210.26952

CAS

82654-98-6

Similarity

N/A

ID: 145840

trifluoroindigane trihydrate

$$$$ Data

M. F.

F3H6InO3

Suppliers	Catalog Number
Sigma Aldrich	436054

Database	Data ID
PubChem	71311190

M. W.

225.8590496

CAS

14166-78-0

Similarity

N/A

ID: 145841

(2S)-1-chloro-1-oxopropan-2-yl acetate

$$$$ Data

M. F.

C5H7ClO3

Suppliers	Catalog Number
Sigma Aldrich	447056 00877

Database	Data ID
PubChem	11094804

M. W.

150.56028

CAS

36394-75-9

Similarity

N/A

ID: 145842

22-chloro-2,7,12,17-tetrakis(pyridin-4-yl)-21,23,24,25-tetraaza-22-manganahexacy...

$$$$

M. F.

C44H46Cl5MnN8

Suppliers	Catalog Number
Sigma Aldrich	453161

Database

Data ID

M. W.

919.092689

CAS

125565-45-9

Similarity

N/A

ID: 145843

[(2R,3R,4S,5R,6S)-4,5,6-tris(propanoyloxy)-3-{[(2S,3R,4S,5R,6R)-3,4,5-tris(propa...

$$$$ Data

M. F.

C36H54O19

Suppliers	Catalog Number
Sigma Aldrich	454907

Database	Data ID
PubChem	11506004

M. W.

790.80256

CAS

9004-48-2

Similarity

N/A

ID: 145844

λ²-lead(2+) ion dimethanesulfonate

$$$$ Data

M. F.

C2H6O6PbS2

Suppliers	Catalog Number
Sigma Aldrich	462667

Database	Data ID
PubChem	16213053

M. W.

397.39544

CAS

17570-76-2

Similarity

N/A

ID: 145845

(3aS,8aR)-2-[(3aS,8aR)-3aH,8H,8aH-indeno[1,2-d][1,3]oxazol-2-ylmethyl]-3aH,8H,8a...

$$$$ Data

M. F.

C21H18N2O2

Suppliers	Catalog Number
Sigma Aldrich	467073

Database	Data ID
PubChem	11024010

M. W.

330.37982

CAS

175166-49-1

Similarity

N/A

ID: 145846

[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol

$$$$ Data

M. F.

C10H17NO

Suppliers	Catalog Number
Sigma Aldrich	472549

Database	Data ID
PubChem	71311191

M. W.

167.24808

CAS

Similarity

N/A

ID: 145847

2-amino(1,2,3-¹³C₃)propanoic acid

$$$$ Data

M. F.

C3H7NO2

Suppliers	Catalog Number
Sigma Aldrich	485543

Database	Data ID
PubChem	9964068

M. W.

92.07114451

CAS

144476-54-0

Similarity

N/A

ID: 145848

(²H₈)-1,10-phenanthroline

$$$$ Data

M. F.

C12H8N2

Suppliers	Catalog Number
Sigma Aldrich	491055

Database	Data ID
PubChem	12110380

M. W.

180.20532

CAS

90412-47-8

Similarity

N/A

ID: 145849

(2S)-1-[(benzyloxy)carbonyl]piperidine-2-carboxylic acid

$$$$ Data

M. F.

C14H17NO4

Suppliers	Catalog Number
Sigma Aldrich	499587
Bide Pharmatech	BD15481

Database	Data ID
PubChem	688345

M. W.

263.28908

CAS

28697-11-2

Similarity

N/A

ID: 145850

[2-(3-bromophenyl)ethynyl]trimethylsilane

$$$$ Data

M. F.

C11H13BrSi

Suppliers	Catalog Number
Sigma Aldrich	510971
A&J Pharmtech	AJA-O35468

Database	Data ID
PubChem	3683324

M. W.

253.21042

CAS

3989-13-7

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