Chembase list of 866358 unique molecular structures

2,5,8,11,14,17,20-heptaoxa-32-thiatetratriacontan-33-one

$$$$ Data

M. F.

C26H52O8S

Suppliers	Catalog Number
Sigma Aldrich	725560

Database	Data ID
PubChem	71310979

M. W.

524.75128

CAS

Similarity

N/A

ID: 143552

$$$$ Data

M. F.

C24H38N3O7

Suppliers	Catalog Number
Sigma Aldrich	727865

Database	Data ID
PubChem	71310980

M. W.

480.57442

CAS

Similarity

N/A

ID: 143553

(diphenylphosphoroso)bis(propan-2-yl)amine

$$$$ Data

M. F.

C18H24NOP

Suppliers	Catalog Number
Sigma Aldrich	738166

Database	Data ID
PubChem	3722461

M. W.

301.363021

CAS

131173-04-1

Similarity

N/A

ID: 143554

4,4,5,5-tetramethyl-2-(4-{2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyn...

$$$$ Data

M. F.

C26H32B2O4

Suppliers	Catalog Number
Sigma Aldrich	718890
Alfa Aesar	H51897

Database	Data ID
PubChem	12187454

M. W.

430.15188

CAS

849681-64-7

Similarity

N/A

ID: 143555

dioxocerium gadolinium

$$$$ Data

M. F.

CeGdO2

Suppliers	Catalog Number
Sigma Aldrich	572330 572357 734519 (more...)

Database	Data ID
PubChem	16213870

M. W.

329.3648

CAS

Similarity

N/A

ID: 143556

tetrakis(pyridine) (trifluoromethanesulfonyloxy)cuprio trifluoromethanesulfonate

$$$$ Data

M. F.

C22H20CuF6N4O6S2

Suppliers	Catalog Number
Sigma Aldrich	734527

Database	Data ID
PubChem	71310981

M. W.

678.0838192

CAS

113110-58-0

Similarity

N/A

ID: 143557

$$$$ Data

M. F.

C13H22NO3

Suppliers	Catalog Number
Sigma Aldrich	730297

Database	Data ID
PubChem	9859588

M. W.

240.31868

CAS

15051-46-4

Similarity

N/A

ID: 143558

2,5,8,11-tetraoxa-23-thiapentacosan-24-one

$$$$ Data

M. F.

C20H40O5S

Suppliers	Catalog Number
Sigma Aldrich	725552

Database	Data ID
PubChem	60022900

M. W.

392.5936

CAS

Similarity

N/A

ID: 143559

potassium (2-chloropyridin-3-yl)trifluoroboranuide

$$$$ Data

M. F.

C5H3BClF3KN

Suppliers	Catalog Number
Sigma Aldrich	728802

Database	Data ID
PubChem	71310982

M. W.

219.4415296

CAS

1201899-19-5

Similarity

N/A

ID: 143560

potassium trifluoro(2-methoxypyridin-3-yl)boranuide

$$$$ Data

M. F.

C6H6BF3KNO

Suppliers	Catalog Number
Sigma Aldrich	728829

Database	Data ID
PubChem	71310984

M. W.

215.0224496

CAS

Similarity

N/A

ID: 143561

3-bromopyrrolidine hydrobromide

$$$$ Data

M. F.

C4H9Br2N

Suppliers	Catalog Number
Sigma Aldrich	721859
Bide Pharmatech	BD223686
A&J Pharmtech	AJA-O3715

Database	Data ID
PubChem	66570691

M. W.

230.92896

CAS

1262769-75-4

Similarity

N/A

ID: 143562

5-bromo-2-(1H-pyrazol-3-yl)phenol

$$$$ Data

M. F.

C9H7BrN2O

Suppliers	Catalog Number
Sigma Aldrich	732532

Database	Data ID
PubChem	71310986

M. W.

239.06868

CAS

114486-00-9

Similarity

N/A

ID: 143563

3-iodo-6-methyl-4H-chromen-4-one

$$$$ Data

M. F.

C10H7IO2

Suppliers	Catalog Number
Sigma Aldrich	732850

Database	Data ID
PubChem	71310987

M. W.

286.06585

CAS

341528-94-7

Similarity

N/A

ID: 143564

potassium trifluoro(2-methoxypyrimidin-5-yl)boranuide

$$$$ Data

M. F.

C5H5BF3KN2O

Suppliers	Catalog Number
Sigma Aldrich	728810 739588

Database	Data ID
PubChem	25213120

M. W.

216.0105096

CAS

1111732-99-0

Similarity

N/A

ID: 143565

3,7,11,15,18,21-hexakis(trifluoromethyl)-2,4,6,8,10,12,14,16,17,19,20,22,23-trid...

$$$$ Data

M. F.

C14H7F21O15Zn4

Suppliers	Catalog Number
Sigma Aldrich	732184

Database	Data ID
PubChem	71310988

M. W.

1075.6828472

CAS

Similarity

N/A

ID: 143566

5-[(3,5-dicarboxyphenyl)methyl]benzene-1,3-dicarboxylic acid

$$$$ Data

M. F.

C17H12O8

Suppliers	Catalog Number
Sigma Aldrich	731706

Database	Data ID
PubChem	15840395

M. W.

344.27238

CAS

10397-52-1

Similarity

N/A

ID: 143567

(2-bromothiophen-3-yl)methanamine

$$$$ Data

M. F.

C5H6BrNS

Suppliers	Catalog Number
Sigma Aldrich	729248

Database	Data ID
PubChem	2735586

M. W.

192.07684

CAS

157664-47-6

Similarity

N/A

ID: 143568

potassium (6-chloropyridin-3-yl)trifluoroboranuide

$$$$ Data

M. F.

C5H3BClF3KN

Suppliers	Catalog Number
Sigma Aldrich	728837

Database	Data ID
PubChem	46867739

M. W.

219.4415296

CAS

Similarity

N/A

ID: 143569

2-[2,4,6-trioxo-3,5-bis({2-[(3-sulfanylpropanoyl)oxy]ethyl})-1,3,5-triazinan-1-y...

$$$$ Data

M. F.

C18H27N3O9S3

Suppliers	Catalog Number
Sigma Aldrich	731250

Database	Data ID
PubChem	118925

M. W.

525.61668

CAS

36196-44-8

Similarity

N/A

ID: 143570

[2,4,6-tris(propan-2-yl)phenyl]boronic acid

$$$$ Data

M. F.

C15H25BO2

Suppliers	Catalog Number
Sigma Aldrich	735051
Alfa Aesar	B22891

Database	Data ID
PubChem	15153544

M. W.

248.1688

CAS

154549-38-9

Similarity

N/A

ID: 143571

3,4-dihydroisoquinoline

$$$$ Data

M. F.

C9H9N

Suppliers	Catalog Number
Sigma Aldrich	779385
A&J Pharmtech	AJA-O38590

Database	Data ID
PubChem	76705

M. W.

131.17446

CAS

3230-65-7

Similarity

N/A

ID: 143572

disodium 2-aminopyrimidine-4,6-bis(olate)

$$$$ Data

M. F.

C4H3N3Na2O2

Suppliers	Catalog Number
Sigma Aldrich	725013

Database	Data ID
PubChem	14766147

M. W.

171.06506

CAS

Similarity

N/A

ID: 143573

ethyl penta-2,3-dienoate

$$$$ Data

M. F.

C7H10O2

Suppliers	Catalog Number
Sigma Aldrich	714984

Database	Data ID
PubChem	533696

M. W.

126.1531

CAS

74268-51-2

Similarity

N/A

ID: 143574

dioxocerium samarium

$$$$ Data

M. F.

CeO2Sm

Suppliers	Catalog Number
Sigma Aldrich	734675 734624 572365

Database	Data ID
PubChem	71310989

M. W.

322.4748

CAS

Similarity

N/A

ID: 143575

λ²-iron(2+) ion 3-bromocyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien...

$$$$ Data

M. F.

C10H9BrFe

Suppliers	Catalog Number
Sigma Aldrich	725242

Database	Data ID
PubChem	71310990

M. W.

264.92746

CAS

1273-73-0

Similarity

N/A

ID: 143576

4,10-dibromo-3,7,11-trithiatricyclo[6.3.0.0²,⁶]undeca-1(8)...

$$$$ Data

M. F.

C8H2Br2S3

Suppliers	Catalog Number
Sigma Aldrich	731137

Database	Data ID
PubChem	11382649

M. W.

354.10448

CAS

67061-69-2

Similarity

N/A

ID: 143577

2-methylthiophene-3-carboxamide

$$$$ Data

M. F.

C6H7NOS

Suppliers	Catalog Number
Sigma Aldrich	724262

Database	Data ID
PubChem	21837037

M. W.

141.19088

CAS

189329-96-2

Similarity

N/A

ID: 143578

10,16-bis[3,5-bis(trifluoromethyl)phenyl]-13,13-dibutyl-13-phosphapentacyclo[13....

$$$$ Data

M. F.

C46H38BrF12P

Suppliers	Catalog Number
Sigma Aldrich	724130

Database	Data ID
PubChem	25155491

M. W.

929.6525194

CAS

1110711-01-7

Similarity

N/A

ID: 143579

2-(diphenylphosphanyl)phenol

$$$$ Data

M. F.

C18H15OP

Suppliers	Catalog Number
Sigma Aldrich	723932

Database	Data ID
PubChem	450336

M. W.

278.284861

CAS

60254-10-6

Similarity

N/A

ID: 143580

3-[3-hydroxy(1,2,3-¹³C₃)phenyl]prop-2-enoic aci...

$$$$ Data

M. F.

C9H8O3

Suppliers	Catalog Number
Sigma Aldrich	722839

Database	Data ID
PubChem	71310991

M. W.

167.13598451

CAS

1262776-19-1

Similarity

N/A

ID: 143581

(¹³C)methyl (1S,15R,18S,19R,20S)-18-hydroxy-3,13-diazapent...

$$$$ Data

M. F.

C21H26N2O3

Suppliers	Catalog Number
Sigma Aldrich	731242

Database	Data ID
PubChem	71310992

M. W.

355.43539484

CAS

Similarity

N/A

ID: 143582

3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-(¹

$$$$ Data

M. F.

C12H18Cl2N4OS

Suppliers	Catalog Number
Sigma Aldrich	731188

Database	Data ID
PubChem	71310993

M. W.

341.23913935

CAS

Similarity

N/A

ID: 143583

methyl 2-azidobenzoate

$$$$ Data

M. F.

C8H7N3O2

Suppliers	Catalog Number
Sigma Aldrich	779741

Database	Data ID
PubChem	11073947

M. W.

177.16008

CAS

16714-23-1

Similarity

N/A

ID: 143584

methyl 3-azidobenzoate

$$$$ Data

M. F.

C8H7N3O2

Suppliers	Catalog Number
Sigma Aldrich	779644

Database	Data ID
PubChem	11240787

M. W.

177.16008

CAS

93066-93-4

Similarity

N/A

ID: 143585

1-azido-2-(trifluoromethyl)benzene

$$$$ Data

M. F.

C7H4F3N3

Suppliers	Catalog Number
Sigma Aldrich	779520
Enamine	EN300-71704

Database	Data ID
PubChem	13225910

M. W.

187.1219696

CAS

1548-68-1

Similarity

N/A

ID: 143586

1-azido-3-(trifluoromethyl)benzene

$$$$ Data

M. F.

C7H4F3N3

Suppliers	Catalog Number
Sigma Aldrich	779415
Enamine	EN300-93483

Database	Data ID
PubChem	12104056

M. W.

187.1219696

CAS

22001-17-8

Similarity

N/A

ID: 143587

1-azido-2-bromobenzene

$$$$ Data

M. F.

C6H4BrN3

Suppliers	Catalog Number
Sigma Aldrich	779318

Database	Data ID
PubChem	560796

M. W.

198.02006

CAS

3302-39-4

Similarity

N/A

ID: 143588

1-azido-4-(trifluoromethyl)benzene

$$$$ Data

M. F.

C7H4F3N3

Suppliers	Catalog Number
Sigma Aldrich	779199

Database	Data ID
PubChem	10899381

M. W.

187.1219696

CAS

5586-13-0

Similarity

N/A

ID: 143589

1-azido-3-bromobenzene

$$$$ Data

M. F.

C6H4BrN3

Suppliers	Catalog Number
Sigma Aldrich	779083
Enamine	EN300-27399

Database	Data ID
PubChem	560794

M. W.

198.02006

CAS

2101-89-5

Similarity

N/A

ID: 143590

4-azidobenzoic acid

$$$$ Data

M. F.

C7H5N3O2

Suppliers	Catalog Number
Sigma Aldrich	778877

Database	Data ID
PubChem	3034184

M. W.

163.1335

CAS

6427-66-3

Similarity

N/A

ID: 143591

4-(piperidin-1-yl)piperidine-1-carbonyl chloride

$$$$ Data

M. F.

C11H19ClN2O

Suppliers	Catalog Number
Sigma Aldrich	720844

Database	Data ID
PubChem	9813375

M. W.

230.73436

CAS

103816-19-9

Similarity

N/A

ID: 143592

(2S)-butan-2-ol

$$$$ Data

M. F.

C4H10O

Suppliers	Catalog Number
Sigma Aldrich	237698 726672 19025
Alfa Aesar	L14164

Database	Data ID
PubChem	444683

M. W.

74.1216

CAS

4221-99-2

Similarity

N/A

ID: 143593

(2R)-2-{[(tert-butyldimethylsilyl)oxy]diphenylmethyl}pyrrolidine

$$$$ Data

M. F.

C23H33NOSi

Suppliers	Catalog Number
Sigma Aldrich	778524

Database	Data ID
PubChem	71310995

M. W.

367.59972

CAS

1236033-34-3

Similarity

N/A

ID: 143594

2-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)quinoline

$$$$ Data

M. F.

C14H14N2O

Suppliers	Catalog Number
Sigma Aldrich	778737

Database	Data ID
PubChem	13774178

M. W.

226.27376

CAS

109660-13-1

Similarity

N/A

ID: 143595

potassium 1-benzofuran-2-yltrifluoroboranuide

$$$$ Data

M. F.

C8H5BF3KO

Suppliers	Catalog Number
Sigma Aldrich	725099

Database	Data ID
PubChem	23674671

M. W.

224.0292096

CAS

929626-27-7

Similarity

N/A

ID: 143596

tris(propan-2-yl)[2-(10-{2-[tris(propan-2-yl)silyl]ethynyl}anthracen-9-yl)ethyny...

$$$$ Data

M. F.

C36H50Si2

Suppliers	Catalog Number
Sigma Aldrich	731439

Database	Data ID
PubChem	71310996

M. W.

538.9532

CAS

862667-06-9

Similarity

N/A

ID: 143597

potassium trifluoro(phenoxymethyl)boranuide

$$$$ Data

M. F.

C7H7BF3KO

Suppliers	Catalog Number
Sigma Aldrich	710881
Alfa Aesar	H32030

Database	Data ID
PubChem	45479874

M. W.

214.0343896

CAS

1027642-30-3

Similarity

N/A

ID: 143598

λ²-iron(2+) ion 3-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-...

$$$$ Data

M. F.

C29H30FeNOP

Suppliers	Catalog Number
Sigma Aldrich	779830

Database	Data ID
PubChem	71310997

M. W.

495.373361

CAS

163169-15-1

Similarity

N/A

ID: 143599

λ²-iron(2+) ion 3-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-...

$$$$ Data

M. F.

C29H30FeNOP

Suppliers	Catalog Number
Sigma Aldrich	779628

Database	Data ID
PubChem	71310999

M. W.

495.373361

CAS

1226898-27-6

Similarity

N/A

ID: 143600

2-(2,1,3-benzoxadiazol-5-yl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

$$$$ Data

M. F.

C11H10BN3O5

Suppliers	Catalog Number
Sigma Aldrich	723711

Database	Data ID
PubChem	71311001

M. W.

275.0252

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