Chembase list of 866358 unique molecular structures

(4S)-4-(prop-1-en-2-yl)cyclohex-1-ene-1-carboxylic acid

$$$$ Data

M. F.

C10H14O2

Suppliers	Catalog Number
Sigma Aldrich	218359

Database	Data ID
PubChem	2724160

M. W.

166.21696

CAS

23635-14-5

Similarity

N/A

ID: 149702

buta-1,3-dien-1-yl acetate

$$$$ Data

M. F.

C6H8O2

Suppliers	Catalog Number
Sigma Aldrich	220868
Alfa Aesar	A12519

Database	Data ID
PubChem	5363433

M. W.

112.12652

CAS

1515-76-0

Similarity

N/A

ID: 149703

(ethanesulfonyl)ethane

$$$$ Data

M. F.

C4H10O2S

Suppliers	Catalog Number
Sigma Aldrich	242462
Alfa Aesar	A17439

Database	Data ID
PubChem	69004

M. W.

122.186

CAS

597-35-3

Similarity

N/A

ID: 149704

1-ethoxyprop-1-ene

$$$$ Data

M. F.

C5H10O

Suppliers	Catalog Number
Sigma Aldrich	364045
T&W Pharma.	TW000072

Database	Data ID
PubChem	5365091

M. W.

86.1323

CAS

928-55-2

Similarity

N/A

ID: 149705

sodium tris(butan-2-yl)boranuide

$$$$ Data

M. F.

C12H27BNa

Suppliers	Catalog Number
Sigma Aldrich	213403

Database	Data ID
PubChem	23709779

M. W.

205.14355

CAS

67276-04-4

Similarity

N/A

ID: 149706

(4S)-1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane

$$$$ Data

M. F.

C10H16O

Suppliers	Catalog Number
Sigma Aldrich	218332

Database	Data ID
PubChem	10953718

M. W.

152.23344

CAS

Similarity

N/A

ID: 149707

dilithium(1+) ion tetrachlorocopperdiuide

$$$$ Data

M. F.

Cl4CuLi2

Suppliers	Catalog Number
Sigma Aldrich	224308 62606
Alfa Aesar	20620

Database	Data ID
PubChem	11074879

M. W.

219.24

CAS

15489-27-7

Similarity

N/A

ID: 149708

bis(cyclopenta-2,4-dien-1-ide); diironbis(ylium); tetrakis(methanidylidyneoxidan...

$$$$ Data

M. F.

C14H10Fe2O4

Suppliers	Catalog Number
Sigma Aldrich	225487 29671

Database	Data ID
PubChem	71311423

M. W.

353.9168

CAS

12154-95-9

Similarity

N/A

ID: 149709

1,9-diphenylnona-1,3,6,8-tetraen-5-one

$$$$ Data

M. F.

C21H18O

Suppliers	Catalog Number
Sigma Aldrich	229067
Alfa Aesar	A17568

Database	Data ID
PubChem	5378259

M. W.

286.36702

CAS

622-21-9

Similarity

N/A

ID: 149710

hexamethyl-1,3,5,2,4,6-trioxatrisilinane

$$$$ Data

M. F.

C6H18O3Si3

Suppliers	Catalog Number
Sigma Aldrich	235687
Alfa Aesar	B23028

Database	Data ID
PubChem	10914

M. W.

222.46182

CAS

541-05-9

Similarity

N/A

ID: 149711

8-methoxy-8-oxooctanoic acid

$$$$ Data

M. F.

C9H16O4

Suppliers	Catalog Number
Sigma Aldrich	242446
Bide Pharmatech	BD152030

Database	Data ID
PubChem	554191

M. W.

188.22094

CAS

3946-32-5

Similarity

N/A

ID: 149712

tris(methylsulfanyl)methane

$$$$ Data

M. F.

C4H10S3

Suppliers	Catalog Number
Sigma Aldrich	W520012 255068 93375

Database	Data ID
PubChem	138491

M. W.

154.3172

CAS

5418-86-0

Similarity

N/A

ID: 149713

1-ethoxybutane

$$$$ Data

M. F.

C6H14O

Suppliers	Catalog Number
Sigma Aldrich	268925 03200
Alfa Aesar	A17963

Database	Data ID
PubChem	12355

M. W.

102.17476

CAS

628-81-9

Similarity

N/A

ID: 149714

(1r,3r,5r,7r)-1,3-dimethyladamantane

$$$$ Data

M. F.

C12H20

Suppliers	Catalog Number
Sigma Aldrich	187836

Database	Data ID
PubChem	12800

M. W.

164.2872

CAS

702-79-4

Similarity

N/A

ID: 149715

[(1R,2S)-2-(hydroxymethyl)cyclohexyl]methanol

$$$$ Data

M. F.

C8H16O2

Suppliers	Catalog Number
Sigma Aldrich	189081

Database	Data ID
PubChem	2724019

M. W.

144.21144

CAS

15753-50-1

Similarity

N/A

ID: 149716

methyl 2-(2-oxopyrrolidin-1-yl)acetate

$$$$ Data

M. F.

C7H11NO3

Suppliers	Catalog Number
Sigma Aldrich	196339

Database	Data ID
PubChem	108835

M. W.

157.16714

CAS

59776-88-4

Similarity

N/A

ID: 149717

methyl 2-(4-methoxyphenyl)acetate

$$$$ Data

M. F.

C10H12O3

Suppliers	Catalog Number
Sigma Aldrich	199206
Alfa Aesar	A17940

Database	Data ID
PubChem	90266

M. W.

180.20048

CAS

23786-14-3

Similarity

N/A

ID: 149718

2,5-dichlorobenzene-1,4-diamine

$$$$ Data

M. F.

C6H6Cl2N2

Suppliers	Catalog Number
Sigma Aldrich	211494
Alfa Aesar	B21494
Bide Pharmatech	BD218887

Database	Data ID
PubChem	29949

M. W.

177.03124

CAS

20103-09-7

Similarity

N/A

ID: 149719

1,3-dithian-2-yltrimethylsilane

$$$$ Data

M. F.

C7H16S2Si

Suppliers	Catalog Number
Sigma Aldrich	220817
Alfa Aesar	L00979

Database	Data ID
PubChem	83413

M. W.

192.41744

CAS

13411-42-2

Similarity

N/A

ID: 149720

1,3-diferrabicyclo[1.1.1]pentane-2,4,5-trione; hexakis(methanidylidyneoxidanium)

$$$$ Data

M. F.

C9Fe2O9

Suppliers	Catalog Number
Sigma Aldrich	225460 44947

Database	Data ID
PubChem	71311424

M. W.

363.7809

CAS

15321-51-4

Similarity

N/A

ID: 149721

4-({dioxo[(4-oxopent-2-en-2-yl)oxy]molybdenio}oxy)pent-3-en-2-one

$$$$ Data

M. F.

C10H14MoO6

Suppliers	Catalog Number
Sigma Aldrich	227749

Database	Data ID
PubChem	53393531

M. W.

326.17456

CAS

17524-05-9

Similarity

N/A

ID: 149722

dioxoplatinum hydrate

$$$$ Data

M. F.

H2O3Pt

Suppliers	Catalog Number
Sigma Aldrich	229040

Database	Data ID
PubChem	11139377

M. W.

245.09208

CAS

12137-21-2

Similarity

N/A

ID: 149723

[(dimethylamino)dimethylsilyl]dimethylamine

$$$$ Data

M. F.

C6H18N2Si

Suppliers	Catalog Number
Sigma Aldrich	235660 14755
Alfa Aesar	B21119

Database	Data ID
PubChem	77384

M. W.

146.30602

CAS

3768-58-9

Similarity

N/A

ID: 149724

4-(1-{4-[(chlorocarbonyl)oxy]phenyl}cyclohexyl)phenyl chloroformate

$$$$ Data

M. F.

C20H18Cl2O4

Suppliers	Catalog Number
Sigma Aldrich	530700

Database	Data ID
PubChem	5003969

M. W.

393.26052

CAS

91174-67-3

Similarity

N/A

ID: 149725

benzyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate

$$$$ Data

M. F.

C18H18N2O2

Suppliers	Catalog Number
Sigma Aldrich	532010

Database	Data ID
PubChem	6995075

M. W.

294.34772

CAS

141595-98-4

Similarity

N/A

ID: 149726

[(5-bromo-2-methoxyphenyl)methyl](chloro)zinc

$$$$ Data

M. F.

C8H8BrClOZn

Suppliers	Catalog Number
Sigma Aldrich	533394

Database	Data ID
PubChem	24722615

M. W.

300.88552

CAS

352530-35-9

Similarity

N/A

ID: 149727

2-(4-bromophenyl)oxirane

$$$$ Data

M. F.

C8H7BrO

Suppliers	Catalog Number
Sigma Aldrich	534749
Alfa Aesar	H26818
Enamine	EN300-62262

Database	Data ID
PubChem	119460

M. W.

199.04458

CAS

32017-76-8

Similarity

N/A

ID: 149728

$$$$ Data

M. F.

C19H15ClN

Suppliers	Catalog Number
Sigma Aldrich	536113

Database	Data ID
PubChem	5068018

M. W.

292.7821

CAS

Similarity

N/A

ID: 149729

4-({bis[(1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl)oxy]scandio}oxy)-1,1,1,5,5,5...

$$$$ Data

M. F.

C15H3F18O6Sc

Suppliers	Catalog Number
Sigma Aldrich	541818

Database	Data ID
PubChem	71311425

M. W.

666.1078876

CAS

18990-42-6

Similarity

N/A

ID: 149730

(2,7-di-tert-butyl-9H-fluoren-9-yl)methanol

$$$$ Data

M. F.

C22H28O

Suppliers	Catalog Number
Sigma Aldrich	545392

Database	Data ID
PubChem	5107726

M. W.

308.45712

CAS

136453-59-3

Similarity

N/A

ID: 149731

(8Z)-undec-8-enal

$$$$ Data

M. F.

C11H20O

Suppliers	Catalog Number
Sigma Aldrich	547220 W526908
Alfa Aesar	A17561

Database	Data ID
PubChem	6436710

M. W.

168.2759

CAS

58296-81-4

Similarity

N/A

ID: 149732

trichloro(dimethyl-λ⁴-sulfanylidene)-λ⁵-borane

$$$$ Data

M. F.

C2H6BCl3S

Suppliers	Catalog Number
Sigma Aldrich	247014 247022

Database	Data ID
PubChem	16211690

M. W.

179.30404

CAS

5523-19-3

Similarity

N/A

ID: 149733

2-[(tert-butoxy)methyl]oxirane

$$$$ Data

M. F.

C7H14O2

Suppliers	Catalog Number
Sigma Aldrich	251712 19941

Database	Data ID
PubChem	24314

M. W.

130.18486

CAS

7665-72-7

Similarity

N/A

ID: 149734

(2E)-non-2-en-1-ol

$$$$ Data

M. F.

C9H18O

Suppliers	Catalog Number
Sigma Aldrich	W337900

Database	Data ID
PubChem	5364941

M. W.

142.23862

CAS

31502-14-4

Similarity

N/A

ID: 149735

(1S,2R,5S,7R,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.0¹,⁵]un...

$$$$ Data

M. F.

C15H26O

Suppliers	Catalog Number
Sigma Aldrich	22135 W521418

Database	Data ID
PubChem	65575

M. W.

222.36634

CAS

77-53-2

Similarity

N/A

ID: 149736

(1R,4R)-bicyclo[2.2.1]hept-5-en-2-yl acetate

$$$$ Data

M. F.

C9H12O2

Suppliers	Catalog Number
Sigma Aldrich	107743

Database	Data ID
PubChem	11964157

M. W.

152.19038

CAS

6143-29-9

Similarity

N/A

ID: 149737

2-(butan-2-ylsulfanyl)butane

$$$$ Data

M. F.

C8H18S

Suppliers	Catalog Number
Sigma Aldrich	124311

Database	Data ID
PubChem	522065

M. W.

146.29352

CAS

626-26-6

Similarity

N/A

ID: 149738

2,5-diaminobenzene-1-sulfonic acid

$$$$ Data

M. F.

C6H8N2O3S

Suppliers	Catalog Number
Sigma Aldrich	153508 32776
Alfa Aesar	H31999
Bide Pharmatech	BD35286

Database	Data ID
PubChem	66617

M. W.

188.20432

CAS

88-45-9

Similarity

N/A

ID: 149739

(1R,2R)-2-methylcyclohexan-1-ol

$$$$ Data

M. F.

C7H14O

Suppliers	Catalog Number
Sigma Aldrich	178829

Database	Data ID
PubChem	24004

M. W.

114.18546

CAS

7443-52-9

Similarity

N/A

ID: 149740

N-[(3-nitrophenyl)methylidene]hydroxylamine

$$$$ Data

M. F.

C7H6N2O3

Suppliers	Catalog Number
Sigma Aldrich	255033
Alfa Aesar	L09144

Database	Data ID
PubChem	5354053

M. W.

166.13414

CAS

3431-62-7

Similarity

N/A

ID: 149741

3-(methylsulfanyl)butanal

$$$$ Data

M. F.

C5H10OS

Suppliers	Catalog Number
Sigma Aldrich	W337404
Alfa Aesar	B22033

Database	Data ID
PubChem	61845

M. W.

118.1973

CAS

16630-52-7

Similarity

N/A

ID: 149742

3-methylbutyl 2-methylpropanoate

$$$$ Data

M. F.

C9H18O2

Suppliers	Catalog Number
Sigma Aldrich	W350702 W350710
Alfa Aesar	B24879

Database	Data ID
PubChem	519786

M. W.

158.23802

CAS

2050-01-3

Similarity

N/A

ID: 149743

1-azabicyclo[2.2.2]octan-3-amine dihydrochloride

$$$$ Data

M. F.

C7H16Cl2N2

Suppliers	Catalog Number
Sigma Aldrich	100358 07352

Database	Data ID
PubChem	197853

M. W.

199.12134

CAS

6530-09-2

Similarity

N/A

ID: 149744

2,6-dinitrobenzaldehyde

$$$$ Data

M. F.

C7H4N2O5

Suppliers	Catalog Number
Sigma Aldrich	117501 41900
Chemik	CHB18554

Database	Data ID
PubChem	69073

M. W.

196.11706

CAS

606-31-5

Similarity

N/A

ID: 149745

3-tert-butylphenol

$$$$ Data More

M. F.

C10H14O

Suppliers	Catalog Number
Sigma Aldrich	124281
Alfa Aesar	B24315
Chemik	CHB83128

Database	Data ID
PubChem	11450

M. W.

150.21756

CAS

585-34-2

Similarity

N/A

ID: 149746

4-(ethylsulfanyl)benzoic acid

$$$$ Data

M. F.

C9H10O2S

Suppliers	Catalog Number
Sigma Aldrich	199265
Enamine	EN300-127590

Database	Data ID
PubChem	83231

M. W.

182.2395

CAS

13205-49-7

Similarity

N/A

ID: 149747

neodymium(3+) ion hydrate trinitrate

$$$$ Data

M. F.

H2N3NdO10

Suppliers	Catalog Number
Sigma Aldrich	217204

Database	Data ID
PubChem	71311426

M. W.

348.26998

CAS

13746-96-8

Similarity

N/A

ID: 149748

2,6-dimethoxynaphthalene

$$$$ Data More

M. F.

C12H12O2

Suppliers	Catalog Number
Sigma Aldrich	D134856
Alfa Aesar	H28366
Chemik	CHB85504

Database	Data ID
PubChem	79627

M. W.

188.22248

CAS

5486-55-5

Similarity

N/A

ID: 149749

(2,4,6-trimethylphenyl)methanol

$$$$ Data

M. F.

C10H14O

Suppliers	Catalog Number
Sigma Aldrich	191639
Alfa Aesar	L01952
Enamine	EN300-55811

Database	Data ID
PubChem	20139

M. W.

150.21756

CAS

4170-90-5

Similarity

N/A

ID: 149750

2-(4-chlorophenoxy)acetyl chloride

$$$$ Data

M. F.

C8H6Cl2O2

Suppliers	Catalog Number
Sigma Aldrich	193941
Alfa Aesar	L09860

Database	Data ID
PubChem	77771

M. W.

205.03804

CAS

4122-68-3

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