Chembase list of 866358 unique molecular structures

$$$$ Data

M. F.

C9H16O3

Suppliers	Catalog Number
Sigma Aldrich	W355100

Database	Data ID
PubChem	61296

M. W.

172.22154

CAS

2308-18-1

Similarity

N/A

ID: 137652

furan-2-ylmethyl hexanoate

$$$$ Data

M. F.

C11H16O3

Suppliers	Catalog Number
Sigma Aldrich	W503207

Database	Data ID
PubChem	557222

M. W.

196.24294

CAS

39252-02-3

Similarity

N/A

ID: 137653

4,8-dimethyl-2-(propan-2-ylidene)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl acetate

$$$$ Data

M. F.

C17H26O2

Suppliers	Catalog Number
Sigma Aldrich	W524301

Database	Data ID
PubChem	8347

M. W.

262.38714

CAS

62563-80-8

Similarity

N/A

ID: 137654

(2R,3S,4R)-4-[(tert-butyldimethylsilyl)oxy]-2-{[(tert-butyldimethylsilyl)oxy]met...

$$$$ Data

M. F.

C18H38O4Si2

Suppliers	Catalog Number
Sigma Aldrich	498009

Database	Data ID
PubChem	14176660

M. W.

374.66292

CAS

111902-03-5

Similarity

N/A

ID: 137655

CAS_525-05-3(anhydrous) molecular structure

disodium 3-hydroxy-4-nitrosonaphthalene-2,7-disulfonate hydrate

$$$$ Data

M. F.

C10H7NNa2O9S2

Suppliers	Catalog Number
Sigma Aldrich	N25389 21-3140

Database	Data ID
PubChem	21197398

M. W.

395.27342

CAS

525-05-3(anhydrous)

Similarity

N/A

ID: 137656

tetrachloro(¹³C)methane

$$$$ Data

M. F.

CCl4

Suppliers	Catalog Number
Sigma Aldrich	488488

Database	Data ID
PubChem	13767014

M. W.

154.81535484

CAS

32488-50-9

Similarity

N/A

ID: 137657

(1-²H₁)hexadecane

$$$$ Data

M. F.

C16H34

Suppliers	Catalog Number
Sigma Aldrich	489581

Database	Data ID
PubChem	12302794

M. W.

226.44116

CAS

211101-04-1

Similarity

N/A

ID: 137658

sodium oxostibinate

$$$$ Data

M. F.

NaO3Sb

Suppliers	Catalog Number
Sigma Aldrich	496634

Database	Data ID
PubChem	23716909

M. W.

192.74797

CAS

15432-85-6

Similarity

N/A

ID: 137659

[(2R,3R,4R)-4-(benzoyloxy)-3-hydroxy-3,4-dihydro-2H-pyran-2-yl]methyl benzoate

$$$$ Data

M. F.

C20H18O6

Suppliers	Catalog Number
Sigma Aldrich	497983

Database	Data ID
PubChem	11348785

M. W.

354.35332

CAS

130323-36-3

Similarity

N/A

ID: 137660

(2S)-2-amino-3-(2-aminoethoxy)propanoic acid hydrochloride

$$$$ Data

M. F.

C5H13ClN2O3

Suppliers	Catalog Number
Sigma Aldrich	510564

Database	Data ID
PubChem	16213721

M. W.

184.62132

CAS

118021-35-5

Similarity

N/A

ID: 137661

2,4-di-tert-butyl-6-({[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]imino}methyl)phenol

$$$$ Data

M. F.

C21H35NO2

Suppliers	Catalog Number
Sigma Aldrich	519332

Database	Data ID
PubChem	10895522

M. W.

333.5081

CAS

174022-08-3

Similarity

N/A

ID: 137662

[1,3-bis(trimethylsilyl)cyclopenta-2,4-dien-1-yl]trimethylsilane

$$$$ Data

M. F.

C14H30Si3

Suppliers	Catalog Number
Sigma Aldrich	330701

Database	Data ID
PubChem	4181619

M. W.

282.6445

CAS

41991-85-9

Similarity

N/A

ID: 137663

[(²H)hydroxy](²H₂)amine; chloro(²H)

$$$$ Data

M. F.

ClH4NO

Suppliers	Catalog Number
Sigma Aldrich	340413

Database	Data ID
PubChem	16212195

M. W.

69.49086

CAS

15588-23-5

Similarity

N/A

ID: 137664

diethylboranyl 2,2-dimethylpropanoate

$$$$ Data

M. F.

C9H19BO2

Suppliers	Catalog Number
Sigma Aldrich	346527

Database	Data ID
PubChem	546082

M. W.

170.05696

CAS

34574-27-1

Similarity

N/A

ID: 137665

1-ethyl-4-phenylpyridin-1-ium iodide

$$$$ Data

M. F.

C13H14IN

Suppliers	Catalog Number
Sigma Aldrich	362085

Database	Data ID
PubChem	217874

M. W.

311.16143

CAS

39795-01-2

Similarity

N/A

ID: 137666

(2S)-2-{[(tert-butoxy)(¹³C)carbonyl]amino}-3-phenylpropano...

$$$$ Data

M. F.

C14H19NO4

Suppliers	Catalog Number
Sigma Aldrich	492957

Database	Data ID
PubChem	16213588

M. W.

266.29761484

CAS

84771-22-2

Similarity

N/A

ID: 137667

$$$$ Data

M. F.

ClO2S

Suppliers	Catalog Number
Sigma Aldrich	498211 499218 516228 (more...)

Database	Data ID
PubChem	5099883

M. W.

99.5168

CAS

163894-16-4

Similarity

N/A

ID: 137668

1,2,4,5-tetrachloro-3-isocyanatobenzene

$$$$ Data

M. F.

C7HCl4NO

Suppliers	Catalog Number
Sigma Aldrich	511951

Database	Data ID
PubChem	3378601

M. W.

256.90094

CAS

40398-02-5

Similarity

N/A

ID: 137669

1,4-diethenylbenzene; [(methylsulfanyl)methyl]benzene; ethenylbenzene

$$$$ Data

M. F.

C26H28S

Suppliers	Catalog Number
Sigma Aldrich	549568

Database	Data ID
PubChem	16213859

M. W.

372.56552

CAS

Similarity

N/A

ID: 137670

ethyltrimethoxysilane

$$$$ Data

M. F.

C5H14O3Si

Suppliers	Catalog Number
Sigma Aldrich	435643
Alfa Aesar	B22752

Database	Data ID
PubChem	79204

M. W.

150.24836

CAS

5314-55-6

Similarity

N/A

ID: 137671

1,3-dibutyl-2-sulfanylidene-1,3-diazinane-4,6-dione

$$$$ Data

M. F.

C12H20N2O2S

Suppliers	Catalog Number
Sigma Aldrich	462195
Alfa Aesar	B24707

Database	Data ID
PubChem	108592

M. W.

256.3644

CAS

54443-89-9

Similarity

N/A

ID: 137672

diphenyliodanium nonafluorobutane-1-sulfonate

$$$$ Data

M. F.

C16H10F9IO3S

Suppliers	Catalog Number
Sigma Aldrich	531022

Database	Data ID
PubChem	16216934

M. W.

580.2038988

CAS

194999-82-1

Similarity

N/A

ID: 137673

(2S)-1-fluoro-1,1-diphenylpropan-2-amine

$$$$ Data

M. F.

C15H16FN

Suppliers	Catalog Number
Sigma Aldrich	549533

Database	Data ID
PubChem	16213858

M. W.

229.2926432

CAS

290351-99-4

Similarity

N/A

ID: 137674

3-(phenylsulfanyl)benzene-1,2-dicarbonitrile

$$$$ Data

M. F.

C14H8N2S

Suppliers	Catalog Number
Sigma Aldrich	418137
A&J Pharmtech	AJA-O5074

Database	Data ID
PubChem	616716

M. W.

236.29172

CAS

51762-68-6

Similarity

N/A

ID: 137675

methyl (2S)-3-methyl-2-[(phenoxycarbonyl)amino]butanoate

$$$$ Data

M. F.

C13H17NO4

Suppliers	Catalog Number
Sigma Aldrich	423033

Database	Data ID
PubChem	60952

M. W.

251.27838

CAS

153441-77-1

Similarity

N/A

ID: 137676

(1R,8S)-11-(propan-2-ylidene)tricyclo[6.2.1.0²,⁷]undeca-2(...

$$$$ Data

M. F.

C14H14

Suppliers	Catalog Number
Sigma Aldrich	432016

Database	Data ID
PubChem	12259287

M. W.

182.26096

CAS

7350-72-3

Similarity

N/A

ID: 137677

2-chloro-1,3-dimethyl-4,5-dihydro-1H-imidazol-3-ium; tetrafluoroboranuide

$$$$ Data

M. F.

C5H10BClF4N2

Suppliers	Catalog Number
Sigma Aldrich	24377 439274

Database	Data ID
PubChem	16211676

M. W.

220.4039128

CAS

153433-26-2

Similarity

N/A

ID: 137678

dipotassium 1-oxo-1λ⁶-disulfene-1,1-bis(olate) hydrate

$$$$ Data

M. F.

H2K2O4S2

Suppliers	Catalog Number
Sigma Aldrich	416983

Database	Data ID
PubChem	6096947

M. W.

208.34008

CAS

Similarity

N/A

ID: 137679

1-[(1S)-1-isocyanatoethyl]naphthalene

$$$$ Data

M. F.

C13H11NO

Suppliers	Catalog Number
Sigma Aldrich	295957 421782
Alfa Aesar	L20242

Database	Data ID
PubChem	7023510

M. W.

197.23254

CAS

73671-79-1

Similarity

N/A

ID: 137680

benzyl[(4-phenylphenyl)methylidene]amine

$$$$ Data

M. F.

C20H17N

Suppliers	Catalog Number
Sigma Aldrich	414468 78166

Database	Data ID
PubChem	4149947

M. W.

271.35568

CAS

118578-71-5

Similarity

N/A

ID: 137681

(2S)-2-methoxy-2-phenylacetic acid

$$$$ Data

M. F.

C9H10O3

Suppliers	Catalog Number
Sigma Aldrich	248983 421766 65208
Alfa Aesar	L08748 L08719
TRC	M265775

Database	Data ID
PubChem	643325

M. W.

166.1739

CAS

26164-26-1

Similarity

N/A

ID: 137682

triethoxy(2-methylpropyl)silane

$$$$ Data

M. F.

C10H24O3Si

Suppliers	Catalog Number
Sigma Aldrich	435678 699713

Database	Data ID
PubChem	87391

M. W.

220.38126

CAS

17980-47-1

Similarity

N/A

ID: 137683

diethoxy(methyl)octadecylsilane

$$$$ Data

M. F.

C23H50O2Si

Suppliers	Catalog Number
Sigma Aldrich	452793

Database	Data ID
PubChem	105838

M. W.

386.7274

CAS

67859-75-0

Similarity

N/A

ID: 137684

(3R,4R,5R)-5-(hydroxymethyl)(3-¹³C)oxolane-2,3,4-triol

$$$$ Data

M. F.

C5H10O5

Suppliers	Catalog Number
Sigma Aldrich	310840

Database	Data ID
PubChem	16211988

M. W.

151.12255484

CAS

83379-40-2

Similarity

N/A

ID: 137685

(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoic acid hydrate

$$$$ Data

M. F.

C11H23NO5

Suppliers	Catalog Number
Sigma Aldrich	492930

Database	Data ID
PubChem	71310069

M. W.

250.2974289

CAS

Similarity

N/A

ID: 137686

1,1-diethoxyoct-2-yne

$$$$ Data

M. F.

C12H22O2

Suppliers	Catalog Number
Sigma Aldrich	366757

Database	Data ID
PubChem	85389

M. W.

198.30188

CAS

16387-55-6

Similarity

N/A

ID: 137687

ethane-1,2-diol; propane-1,2,3-triol; propane-1,2-diol

$$$$ Data

M. F.

C8H22O7

Suppliers	Catalog Number
Sigma Aldrich	373869 373885 373877

Database	Data ID
PubChem	16212396

M. W.

230.25608

CAS

9082-00-2

Similarity

N/A

ID: 137688

1,2-dimethyl (2S,3aR,8aS)-8-(benzenesulfonyl)-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]...

$$$$ Data

M. F.

C20H20N2O6S

Suppliers	Catalog Number
Sigma Aldrich	381861
InterBioScreen	STOCK1N-10793

Database	Data ID
PubChem	385402

M. W.

416.4476

CAS

136057-11-9

Similarity

N/A

ID: 137689

2-{2-[2-(nonanoyloxy)ethoxy]ethoxy}ethyl nonanoate

$$$$ Data

M. F.

C24H46O6

Suppliers	Catalog Number
Sigma Aldrich	447897

Database	Data ID
PubChem	7786

M. W.

430.61844

CAS

106-06-9

Similarity

N/A

ID: 137690

(2-phosphanylphenyl)phosphane

$$$$ Data

M. F.

C6H8P2

Suppliers	Catalog Number
Sigma Aldrich	450332

Database	Data ID
PubChem	4346365

M. W.

142.075242

CAS

80510-04-9

Similarity

N/A

ID: 137691

(prop-2-en-1-yl)(trimethylsilyl)amine

$$$$ Data

M. F.

C6H15NSi

Suppliers	Catalog Number
Sigma Aldrich	463523

Database	Data ID
PubChem	2733842

M. W.

129.2755

CAS

10519-97-8

Similarity

N/A

ID: 137692

(1R,7S)-4-{4-[(4-aminophenyl)methyl]phenyl}-4-azatricyclo[5.2.1.0²,

$$$$ Data

M. F.

C22H20N2O2

Suppliers	Catalog Number
Sigma Aldrich	347620

Database	Data ID
PubChem	71310070

M. W.

344.4064

CAS

76079-45-3

Similarity

N/A

ID: 137693

(3,3-dimethylbut-1-yn-1-yl)trimethylsilane

$$$$ Data

M. F.

C9H18Si

Suppliers	Catalog Number
Sigma Aldrich	361984

Database	Data ID
PubChem	139797

M. W.

154.32472

CAS

14630-42-3

Similarity

N/A

ID: 137694

5,11-dibromo-1λ⁵,3λ⁵,7,9-tetraaza-2,8-diboratricyclo[7.3...

$$$$ Data

M. F.

C6H6B2Br2N4

Suppliers	Catalog Number
Sigma Aldrich	394270

Database	Data ID
PubChem	6334129

M. W.

315.56864

CAS

16998-93-9

Similarity

N/A

ID: 137695

(3Z)-penta-1,3-diene

$$$$ Data

M. F.

C5H8

Suppliers	Catalog Number
Sigma Aldrich	268186

Database	Data ID
PubChem	643785

M. W.

68.11702

CAS

1574-41-0

Similarity

N/A

ID: 137696

diytterbium(3+) ion hydrate trisulfate

$$$$ Data

M. F.

H2O13S3Yb2

Suppliers	Catalog Number
Sigma Aldrich	326038

Database	Data ID
PubChem	16212075

M. W.

652.31108

CAS

Similarity

N/A

ID: 137697

butane-1,4-diol; ethane-1,2-diol

$$$$ Data

M. F.

C6H16O4

Suppliers	Catalog Number
Sigma Aldrich	345318

Database	Data ID
PubChem	18380939

M. W.

152.18884

CAS

27637-03-2

Similarity

N/A

ID: 137698

4-[2-(1,3-benzothiazol-2-ylsulfanyl)-1-(methoxyimino)-2-oxoethyl]-1,3-thiazol-2-...

$$$$ Data

M. F.

C13H10N4O2S3

Suppliers	Catalog Number
Sigma Aldrich	360856
TRC	B206760

Database	Data ID
PubChem	5702580

M. W.

350.4391

CAS

80756-85-0

Similarity

N/A

ID: 137699

tris(propan-2-yl)phosphane

$$$$ Data

M. F.

C9H21P

Suppliers	Catalog Number
Sigma Aldrich	377309 92093
Alfa Aesar	33572 41684

Database	Data ID
PubChem	80969

M. W.

160.236801

CAS

6476-36-4

Similarity

N/A

ID: 137700

1,1,3,3-tetramethoxycyclobutane

$$$$ Data

M. F.

C8H16O4

Suppliers	Catalog Number
Sigma Aldrich	399213 87667

Database	Data ID
PubChem	4560341

M. W.

176.21024

CAS

152897-19-3

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