Chembase list of 866358 unique molecular structures

$$$$ Data

M. F.

C4H11NO

Suppliers	Catalog Number
Sigma Aldrich	A61004
TRC	A510600

Database	Data ID
PubChem	123458

M. W.

89.13624

CAS

37143-54-7

Similarity

N/A

ID: 148152

2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid

$$$$ Data

M. F.

C11H11BrN2O2

Suppliers	Catalog Number
Sigma Aldrich	B82707
Enamine	EN300-85120

Database	Data ID
PubChem	96735

M. W.

283.12124

CAS

6548-09-0

Similarity

N/A

ID: 148153

(2,2-²H₂)propanoic acid

$$$$ Data

M. F.

C3H6O2

Suppliers	Catalog Number
Sigma Aldrich	490652

Database	Data ID
PubChem	12216724

M. W.

74.07854

CAS

19136-91-5

Similarity

N/A

ID: 148154

1-chloro-4-(dimethoxymethyl)benzene

$$$$ Data

M. F.

C9H11ClO2

Suppliers	Catalog Number
Sigma Aldrich	499110

Database	Data ID
PubChem	520661

M. W.

186.63544

CAS

3395-81-1

Similarity

N/A

ID: 148155

nickel(2+) ion bis(3-ethylcyclopenta-2,4-dien-1-ide)

$$$$ Data

M. F.

C14H18Ni

Suppliers	Catalog Number
Sigma Aldrich	510483

Database	Data ID
PubChem	71311331

M. W.

244.98612

CAS

31886-51-8

Similarity

N/A

ID: 148156

9-isocyanato-9H-fluorene

$$$$ Data

M. F.

C14H9NO

Suppliers	Catalog Number
Sigma Aldrich	511870

Database	Data ID
PubChem	3673441

M. W.

207.22736

CAS

131056-82-1

Similarity

N/A

ID: 148157

2-(4-iodophenoxy)acetic acid

$$$$ Data More

M. F.

C8H7IO3

Suppliers	Catalog Number
Sigma Aldrich	514993
Alfa Aesar	L01196
Enamine	EN300-17493

Database	Data ID
PubChem	74658

M. W.

278.04385

CAS

1878-94-0

Similarity

N/A

ID: 148158

3-[2-(trimethylsilyl)ethynyl]pyridine

$$$$ Data

M. F.

C10H13NSi

Suppliers	Catalog Number
Sigma Aldrich	521264

Database	Data ID
PubChem	4100857

M. W.

175.30242

CAS

80673-00-3

Similarity

N/A

ID: 148159

1-isothiocyanato-3-[(trifluoromethyl)sulfanyl]benzene

$$$$ Data

M. F.

C8H4F3NS2

Suppliers	Catalog Number
Sigma Aldrich	525375

Database	Data ID
PubChem	4411027

M. W.

235.2492696

CAS

42729-26-0

Similarity

N/A

ID: 148160

cobalt(3+) ion tris(ethane-1,2-diamine) trinitrate

$$$$ Data

M. F.

C6H24CoN9O9

Suppliers	Catalog Number
Sigma Aldrich	529532

Database	Data ID
PubChem	12059588

M. W.

425.24286

CAS

6865-68-5

Similarity

N/A

ID: 148161

diphenyliodanium 4-methylbenzene-1-sulfonate

$$$$ Data

M. F.

C19H17IO3S

Suppliers	Catalog Number
Sigma Aldrich	530980

Database	Data ID
PubChem	22723

M. W.

452.30595

CAS

6293-66-9

Similarity

N/A

ID: 148162

$$$$ Data

M. F.

C7H7O3S

Suppliers	Catalog Number
Sigma Aldrich	532312

Database	Data ID
PubChem	6101

M. W.

171.19368

CAS

Similarity

N/A

ID: 148163

N-[3-(diethylamino)phenyl]acetamide

$$$$ Data

M. F.

C12H18N2O

Suppliers	Catalog Number
Sigma Aldrich	536377

Database	Data ID
PubChem	80778

M. W.

206.28412

CAS

6375-46-8

Similarity

N/A

ID: 148164

2-(2-butoxyethoxy)ethan-1-ol

$$$$ Data

M. F.

C8H18O3

Suppliers	Catalog Number
Sigma Aldrich	537640 579963 110310 (more...)
Alfa Aesar	A16068

Database	Data ID
PubChem	8177

M. W.

162.22672

CAS

112-34-5

Similarity

N/A

ID: 148165

1,10-phenanthroline; 3-({bis[(4-oxo-4-phenylbut-2-en-2-yl)oxy]europio}oxy)-1-phe...

$$$$ Data

M. F.

C42H35EuN2O6

Suppliers	Catalog Number
Sigma Aldrich	538957

Database	Data ID
PubChem	71311332

M. W.

815.7011

CAS

18130-95-5

Similarity

N/A

ID: 148166

pyrazine-2,5-dicarboxylic acid dihydrate

$$$$ Data

M. F.

C6H8N2O6

Suppliers	Catalog Number
Sigma Aldrich	540498

Database	Data ID
PubChem	2724947

M. W.

204.13752

CAS

205692-63-3

Similarity

N/A

ID: 148167

[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-(pyridin-2-ylsulfanyl)oxan-2-yl]methyl...

$$$$ Data

M. F.

C19H23NO9S

Suppliers	Catalog Number
Sigma Aldrich	544035

Database	Data ID
PubChem	10983062

M. W.

441.45222

CAS

105120-89-6

Similarity

N/A

ID: 148168

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

$$$$ Data More

M. F.

C15H17N

Suppliers	Catalog Number
Sigma Aldrich	549487
Enamine	EN300-89266
Bide Pharmatech	BD34594

Database	Data ID
PubChem	10198226

M. W.

211.30218

CAS

67659-37-4

Similarity

N/A

ID: 148169

(1R)-1,2,2-triphenylethan-1-amine

$$$$ Data

M. F.

C20H19N

Suppliers	Catalog Number
Sigma Aldrich	553247

Database	Data ID
PubChem	16217122

M. W.

273.37156

CAS

Similarity

N/A

ID: 148170

ethyl cyclobutanecarboxylate

$$$$ Data

M. F.

C7H12O2

Suppliers	Catalog Number
Sigma Aldrich	113867
Bide Pharmatech	BD129312

Database	Data ID
PubChem	84700

M. W.

128.16898

CAS

14924-53-9

Similarity

N/A

ID: 148171

(1R,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-one

$$$$ Data

M. F.

C8H13NO2

Suppliers	Catalog Number
Sigma Aldrich	119148

Database	Data ID
PubChem	6604326

M. W.

155.19432

CAS

5932-53-6

Similarity

N/A

ID: 148172

2-chloro-4,6-dinitrophenol

$$$$ Data

M. F.

C6H3ClN2O5

Suppliers	Catalog Number
Sigma Aldrich	124613

Database	Data ID
PubChem	13681

M. W.

218.55142

CAS

946-31-6

Similarity

N/A

ID: 148173

(2E)-4-(4-chlorophenyl)-4-oxobut-2-enoic acid

$$$$ Data

M. F.

C10H7ClO3

Suppliers	Catalog Number
Sigma Aldrich	534994
Alfa Aesar	L11467

Database	Data ID
PubChem	671716

M. W.

210.61378

CAS

29582-39-6

Similarity

N/A

ID: 148174

1,8-dinitro-9,10-dihydroanthracene-9,10-dione

$$$$ Data

M. F.

C14H6N2O6

Suppliers	Catalog Number
Sigma Aldrich	536350

Database	Data ID
PubChem	67210

M. W.

298.20724

CAS

129-39-5

Similarity

N/A

ID: 148175

trichlorolutetium hexahydrate

$$$$ Data

M. F.

Cl3H12LuO6

Suppliers	Catalog Number
Sigma Aldrich	542075 298131

Database	Data ID
PubChem	71311333

M. W.

389.41748

CAS

15230-79-2

Similarity

N/A

ID: 148176

tetradecanedinitrile

$$$$ Data

M. F.

C14H24N2

Suppliers	Catalog Number
Sigma Aldrich	144576

Database	Data ID
PubChem	2723883

M. W.

220.35376

CAS

7735-44-6

Similarity

N/A

ID: 148177

1-methoxy-4-(4-methoxyphenyl)benzene

$$$$ Data

M. F.

C14H14O2

Suppliers	Catalog Number
Sigma Aldrich	148539

Database	Data ID
PubChem	16484

M. W.

214.25976

CAS

2132-80-1

Similarity

N/A

ID: 148178

(2Z)-3,7-dimethylocta-2,6-dien-1-yl acetate

$$$$ Data

M. F.

C12H20O2

Suppliers	Catalog Number
Sigma Aldrich	166243
Bide Pharmatech	BD144205

Database	Data ID
PubChem	1549025

M. W.

196.286

CAS

141-12-8

Similarity

N/A

ID: 148179

bis((2R,3R,4S,5R)-2-(6-amino-2-chloro-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,...

$$$$ Data

M. F.

C20H26Cl2N10O9

Suppliers	Catalog Number
Sigma Aldrich	861863

Database	Data ID
PubChem	16218624

M. W.

621.38804

CAS

81012-94-4

Similarity

N/A

ID: 148180

2-chlorobutane

$$$$ Data

M. F.

C4H9Cl

Suppliers	Catalog Number
Sigma Aldrich	C28898 19770
Alfa Aesar	B21586

Database	Data ID
PubChem	6563

M. W.

92.56726

CAS

78-86-4

Similarity

N/A

ID: 148181

N,N-diethylcarbamoyl chloride

$$$$ Data

M. F.

C5H10ClNO

Suppliers	Catalog Number
Sigma Aldrich	D91403 32050
Alfa Aesar	A15701

Database	Data ID
PubChem	6916

M. W.

135.592

CAS

88-10-8

Similarity

N/A

ID: 148182

1-(benzyloxy)-4-isocyanatobenzene

$$$$ Data

M. F.

C14H11NO2

Suppliers	Catalog Number
Sigma Aldrich	487368

Database	Data ID
PubChem	256268

M. W.

225.24264

CAS

50528-73-9

Similarity

N/A

ID: 148183

2,6-bis(6-bromopyridin-2-yl)pyridine

$$$$ Data

M. F.

C15H9Br2N3

Suppliers	Catalog Number
Sigma Aldrich	494070

Database	Data ID
PubChem	4226981

M. W.

391.06006

CAS

100366-66-3

Similarity

N/A

ID: 148184

(4R)-4-benzyl-2-{2-[(4R)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl}-4,5-d...

$$$$ Data

M. F.

C23H26N2O2

Suppliers	Catalog Number
Sigma Aldrich	495301

Database	Data ID
PubChem	10981320

M. W.

362.46474

CAS

141362-77-8

Similarity

N/A

ID: 148185

1-(benzyloxy)-3-methyl-2-nitrobenzene

$$$$ Data

M. F.

C14H13NO3

Suppliers	Catalog Number
Sigma Aldrich	510521
A&J Pharmtech	AJA-O6554

Database	Data ID
PubChem	3344187

M. W.

243.25792

CAS

61535-21-5

Similarity

N/A

ID: 148186

1-chloro-2-isocyanato-3-(trifluoromethyl)benzene

$$$$ Data

M. F.

C8H3ClF3NO

Suppliers	Catalog Number
Sigma Aldrich	511897

Database	Data ID
PubChem	5142393

M. W.

221.5637296

CAS

16583-76-9

Similarity

N/A

ID: 148187

1-hexyl-4-{4-[2-(4-isothiocyanatophenyl)ethyl]phenyl}benzene

$$$$ Data

M. F.

C27H29NS

Suppliers	Catalog Number
Sigma Aldrich	377244

Database	Data ID
PubChem	3907791

M. W.

399.59086

CAS

110499-97-3

Similarity

N/A

ID: 148188

{[(2R,3S)-2,3,4-trihydroxybutanoyl]oxy}calcio (2R,3S)-2,3,4-trihydroxybutanoate

$$$$ Data

M. F.

C8H14CaO10

Suppliers	Catalog Number
Sigma Aldrich	380644

Database	Data ID
PubChem	11162669

M. W.

310.26876

CAS

70753-61-6

Similarity

N/A

ID: 148189

pentacyclo[10.6.2.0²,⁷.0⁹,¹⁹

$$$$ Data

M. F.

C20H16O

Suppliers	Catalog Number
Sigma Aldrich	391611

Database	Data ID
PubChem	97714

M. W.

272.34044

CAS

6272-55-5

Similarity

N/A

ID: 148190

dichlorodiethylgermane

$$$$ Data

M. F.

C4H10Cl2Ge

Suppliers	Catalog Number
Sigma Aldrich	401692
Alfa Aesar	34108

Database	Data ID
PubChem	83334

M. W.

201.6682

CAS

13314-52-8

Similarity

N/A

ID: 148191

3-nitrofluoranthene

$$$$ Data

M. F.

C16H9NO2

Suppliers	Catalog Number
Sigma Aldrich	405604 BCR310

Database	Data ID
PubChem	13462

M. W.

247.24816

CAS

892-21-7

Similarity

N/A

ID: 148192

{[bis(2-methylpropyl)alumanyl]oxy}bis(2-methylpropyl)alumane

$$$$ Data

M. F.

C16H36Al2O

Suppliers	Catalog Number
Sigma Aldrich	406848

Database	Data ID
PubChem	16684086

M. W.

298.419516

CAS

998-00-5

Similarity

N/A

ID: 148193

chlorotriethoxysilane

$$$$ Data

M. F.

C6H15ClO3Si

Suppliers	Catalog Number
Sigma Aldrich	409243

Database	Data ID
PubChem	78398

M. W.

198.72

CAS

4667-99-6

Similarity

N/A

ID: 148194

(²H₃)methyl trifluoromethanesulfonate

$$$$ Data

M. F.

C2H3F3O3S

Suppliers	Catalog Number
Sigma Aldrich	416851

Database	Data ID
PubChem	16212697

M. W.

164.1036296

CAS

73900-07-9

Similarity

N/A

ID: 148195

$$$$ Data

M. F.

C9H19N3

Suppliers	Catalog Number
Sigma Aldrich	424331

Database	Data ID
PubChem	122243

M. W.

169.26726

CAS

Similarity

N/A

ID: 148196

terbium(3+) ion tritrifluoromethanesulfonate

$$$$ Data

M. F.

C3F9O9S3Tb

Suppliers	Catalog Number
Sigma Aldrich	425729
Alfa Aesar	40312

Database	Data ID
PubChem	11786785

M. W.

606.1326688

CAS

148980-31-8

Similarity

N/A

ID: 148197

2-isocyanato-2,4,4-trimethylpentane

$$$$ Data

M. F.

C9H17NO

Suppliers	Catalog Number
Sigma Aldrich	428345
Alfa Aesar	L18706

Database	Data ID
PubChem	407498

M. W.

155.23738

CAS

1611-57-0

Similarity

N/A

ID: 148198

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-methylbenzene-1-sulfonate

$$$$ Data

M. F.

C13H18O5S

Suppliers	Catalog Number
Sigma Aldrich	430730
TRC	T664975

Database	Data ID
PubChem	235097

M. W.

286.34402

CAS

7305-59-1

Similarity

N/A

ID: 148199

N-(2-oxo-1,2-dihydropyrimidin-4-yl)benzamide

$$$$ Data

M. F.

C11H9N3O2

Suppliers	Catalog Number
Sigma Aldrich	436798
Bide Pharmatech	BD0713
A&J Pharmtech	AJA-O4646

Database	Data ID
PubChem	309343

M. W.

215.20806

CAS

26661-13-2

Similarity

N/A

ID: 148200

1-(methoxymethyl)-1H-1,2,3-benzotriazole

$$$$ Data

M. F.

C8H9N3O

Suppliers	Catalog Number
Sigma Aldrich	438022

Database	Data ID
PubChem	542390

M. W.

163.17656

CAS

71878-80-3

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