Chembase list of 866358 unique molecular structures

$$$$ Data More

M. F.

C11H18O2

Suppliers	Catalog Number
Sigma Aldrich	406546
Alfa Aesar	A13815
InterBioScreen	STOCK1N-02358

Database	Data ID
PubChem	31039

M. W.

182.25942

CAS

2777-65-3

Similarity

N/A

ID: 149652

7a-ethyl-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole

$$$$ Data

M. F.

C7H13NO2

Suppliers	Catalog Number
Sigma Aldrich	417793

Database	Data ID
PubChem	82190

M. W.

143.18362

CAS

7747-35-5

Similarity

N/A

ID: 149653

[(2R,3S,4S,5R,6R)-6-amino-3,4,5-tris[(2,2-dimethylpropanoyl)oxy]oxan-2-yl]methyl...

$$$$ Data

M. F.

C26H45NO9

Suppliers	Catalog Number
Sigma Aldrich	420255

Database	Data ID
PubChem	7567026

M. W.

515.6368

CAS

108342-87-6

Similarity

N/A

ID: 149654

5-({bis[(2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl)oxy]terbio}oxy)-2,2,6,6-tetrame...

$$$$ Data

M. F.

C33H57O6Tb

Suppliers	Catalog Number
Sigma Aldrich	434051
Alfa Aesar	44842

Database	Data ID
PubChem	71311421

M. W.

708.72742

CAS

15492-51-0

Similarity

N/A

ID: 149655

1,3-dioxa-2-calcacyclopentane-4,5-dione hydrate

$$$$ Data

M. F.

C2H2CaO5

Suppliers	Catalog Number
Sigma Aldrich	289841 21201

Database	Data ID
PubChem	71311422

M. W.

146.11228

CAS

24804-31-7

Similarity

N/A

ID: 149656

(2R,3R,4R,5S)-6-(octylamino)hexane-1,2,3,4,5-pentol

$$$$ Data

M. F.

C14H31NO5

Suppliers	Catalog Number
Sigma Aldrich	371114
TRC	D245500
A&J Pharmtech	AJA-O6332

Database	Data ID
PubChem	90064

M. W.

293.39964

CAS

23323-37-7

Similarity

N/A

ID: 149657

tributyl stiborite

$$$$ Data

M. F.

C12H27O3Sb

Suppliers	Catalog Number
Sigma Aldrich	376922

Database	Data ID
PubChem	16693615

M. W.

341.10098

CAS

2155-74-0

Similarity

N/A

ID: 149658

2-bromobutanoyl bromide

$$$$ Data

M. F.

C4H6Br2O

Suppliers	Catalog Number
Sigma Aldrich	389978 16541
Bide Pharmatech	BD72147

Database	Data ID
PubChem	117293

M. W.

229.89784

CAS

26074-52-2

Similarity

N/A

ID: 149659

ethoxyethane trifluoroborane hydrofluoride

$$$$ Data

M. F.

C4H11BF4O

Suppliers	Catalog Number
Sigma Aldrich	400068 15592

Database	Data ID
PubChem	11344169

M. W.

161.9341528

CAS

67969-82-8

Similarity

N/A

ID: 149660

1,1,1,5,5,5-hexafluoro-4-(thallanyloxy)pent-3-en-2-one

$$$$ Data

M. F.

C5HF6O2Tl

Suppliers	Catalog Number
Sigma Aldrich	405272

Database	Data ID
PubChem	16693763

M. W.

411.4339592

CAS

15444-43-6

Similarity

N/A

ID: 149661

1,1,1,2,2,3,3-heptachloropropane

$$$$ Data

M. F.

C3HCl7

Suppliers	Catalog Number
Sigma Aldrich	257311 36556

Database	Data ID
PubChem	11677

M. W.

285.21104

CAS

594-89-8

Similarity

N/A

ID: 149662

2-methyl-1-benzofuran

$$$$ Data

M. F.

C9H8O

Suppliers	Catalog Number
Sigma Aldrich	224340 65850
A&J Pharmtech	AJA-O1463

Database	Data ID
PubChem	20263

M. W.

132.15922

CAS

4265-25-2

Similarity

N/A

ID: 149663

butyl nitrite

$$$$ Data

M. F.

C4H9NO2

Suppliers	Catalog Number
Sigma Aldrich	226637
Chemik	CHO0178

Database	Data ID
PubChem	10996

M. W.

103.11976

CAS

544-16-1

Similarity

N/A

ID: 149664

hexachlorostibanuide; tris(4-bromophenyl)azaniumyl

$$$$ Data

M. F.

C18H12Br3Cl6NSb

Suppliers	Catalog Number
Sigma Aldrich	230227

Database	Data ID
PubChem	16688313

M. W.

816.48458

CAS

24964-91-8

Similarity

N/A

ID: 149665

trichloro(octyl)silane

$$$$ Data

M. F.

C8H17Cl3Si

Suppliers	Catalog Number
Sigma Aldrich	235725
Alfa Aesar	B23753
Bide Pharmatech	BD145356

Database	Data ID
PubChem	21354

M. W.

247.66508

CAS

5283-66-9

Similarity

N/A

ID: 149666

methyl (2S)-2-chloropropanoate

$$$$ Data

M. F.

C4H7ClO2

Suppliers	Catalog Number
Sigma Aldrich	247030 26222
Bide Pharmatech	BD22417
A&J Pharmtech	AJA-O1640

Database	Data ID
PubChem	135535

M. W.

122.55018

CAS

73246-45-4

Similarity

N/A

ID: 149667

4-aminonaphthalene-1-sulfonic acid

$$$$ Data

M. F.

C10H9NO3S

Suppliers	Catalog Number
Sigma Aldrich	250619 70790
Alfa Aesar	B21829
A&J Pharmtech	AJA-O11885

Database	Data ID
PubChem	6790

M. W.

223.24836

CAS

84-86-6

Similarity

N/A

ID: 149668

(2S)-2-hydroxy-1,2-diphenylethan-1-one

$$$$ Data

M. F.

C14H12O2

Suppliers	Catalog Number
Sigma Aldrich	256250

Database	Data ID
PubChem	667422

M. W.

212.24388

CAS

5928-67-6

Similarity

N/A

ID: 149669

ethene bis(triphenylphosphane) platinum

$$$$ Data

M. F.

C38H34P2Pt

Suppliers	Catalog Number
Sigma Aldrich	260916

Database	Data ID
PubChem	2734701

M. W.

747.702082

CAS

12120-15-9

Similarity

N/A

ID: 149670

3-methylpenta-1,3-diene

$$$$ Data

M. F.

C6H10

Suppliers	Catalog Number
Sigma Aldrich	268976

Database	Data ID
PubChem	638069

M. W.

82.1436

CAS

4549-74-0

Similarity

N/A

ID: 149671

1-chloro-2,2-dimethylpropane

$$$$ Data

M. F.

C5H11Cl

Suppliers	Catalog Number
Sigma Aldrich	274496
Alfa Aesar	L02365

Database	Data ID
PubChem	12956

M. W.

106.59384

CAS

753-89-9

Similarity

N/A

ID: 149672

chlorodimethylpropan-2-ylsilane

$$$$ Data

M. F.

C5H13ClSi

Suppliers	Catalog Number
Sigma Aldrich	281875 59420

Database	Data ID
PubChem	5102883

M. W.

136.69522

CAS

3634-56-8

Similarity

N/A

ID: 149673

ruthenium(3+) ion hexaamine trichloride

$$$$ Data

M. F.

Cl3N6Ru

Suppliers	Catalog Number
Sigma Aldrich	262005
Alfa Aesar	10511

Database	Data ID
PubChem	159731

M. W.

291.4692

CAS

14282-91-8

Similarity

N/A

ID: 149674

(2Z)-hept-2-ene

$$$$ Data

M. F.

C7H14

Suppliers	Catalog Number
Sigma Aldrich	268941

Database	Data ID
PubChem	643836

M. W.

98.18606

CAS

6443-92-1

Similarity

N/A

ID: 149675

4-oxo-4-(pyren-1-yl)butanoic acid

$$$$ Data

M. F.

C20H14O3

Suppliers	Catalog Number
Sigma Aldrich	275646
Enamine	EN300-66329
Bide Pharmatech	BD1140

Database	Data ID
PubChem	82011

M. W.

302.32336

CAS

7499-60-7

Similarity

N/A

ID: 149676

ethylphosphonic acid

$$$$ Data

M. F.

C2H7O3P

Suppliers	Catalog Number
Sigma Aldrich	289876
Alfa Aesar	B22559

Database	Data ID
PubChem	204482

M. W.

110.048941

CAS

6779-09-5

Similarity

N/A

ID: 149677

(5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-2,5-dihydrofuran-2-on...

$$$$ Data

M. F.

C9H12O6

Suppliers	Catalog Number
Sigma Aldrich	301361 59435

Database	Data ID
PubChem	54691418

M. W.

216.18798

CAS

15042-01-0

Similarity

N/A

ID: 149678

ethyl N-carbonylcarbamate

$$$$ Data

M. F.

C4H5NO3

Suppliers	Catalog Number
Sigma Aldrich	308226

Database	Data ID
PubChem	300166

M. W.

115.0874

CAS

19617-43-7

Similarity

N/A

ID: 149679

(1-¹³C)acetic acid

$$$$ Data

M. F.

C2H4O2

Suppliers	Catalog Number
Sigma Aldrich	298034 279285

Database	Data ID
PubChem	10153982

M. W.

61.04461484

CAS

1563-79-7

Similarity

N/A

ID: 149680

nitro(¹³C,²H₃)methane

$$$$ Data

M. F.

CH3NO2

Suppliers	Catalog Number
Sigma Aldrich	299138

Database	Data ID
PubChem	16211896

M. W.

62.03267484

CAS

112898-45-0

Similarity

N/A

ID: 149681

bis(chlororhodium); tetrakis(cyclooctene)

$$$$

M. F.

C32H56Cl2Rh2

Suppliers	Catalog Number
Sigma Aldrich	302473

Database

Data ID

M. W.

717.50404

CAS

12279-09-3

Similarity

N/A

ID: 149682

2-(but-3-yn-1-yloxy)oxane

$$$$ Data

M. F.

C9H14O2

Suppliers	Catalog Number
Sigma Aldrich	305863
Alfa Aesar	H53385
Bide Pharmatech	BD61712

Database	Data ID
PubChem	142440

M. W.

154.20626

CAS

40365-61-5

Similarity

N/A

ID: 149683

(2R)-5-oxooxolane-2-carboxylic acid

$$$$ Data

M. F.

C5H6O4

Suppliers	Catalog Number
Sigma Aldrich	310476 75946

Database	Data ID
PubChem	104532

M. W.

130.09874

CAS

53558-93-3

Similarity

N/A

ID: 149684

chloro(octyl)magnesium

$$$$ Data

M. F.

C8H17ClMg

Suppliers	Catalog Number
Sigma Aldrich	324566

Database	Data ID
PubChem	4147387

M. W.

172.97858

CAS

38841-98-4

Similarity

N/A

ID: 149685

2-[(4-methylphenyl)formamido]acetic acid

$$$$ Data

M. F.

C10H11NO3

Suppliers	Catalog Number
Sigma Aldrich	328022
Alfa Aesar	H60754
TRC	M311975

Database	Data ID
PubChem	97479

M. W.

193.19924

CAS

27115-50-0

Similarity

N/A

ID: 149686

nitrosorhodium; tris(triphenylphosphane)

$$$$ Data

M. F.

C54H45NOP3Rh

Suppliers	Catalog Number
Sigma Aldrich	335096

Database	Data ID
PubChem	12617926

M. W.

919.767983

CAS

21558-94-1

Similarity

N/A

ID: 149687

2-benzyl-3,3-dimethylbutanoic acid

$$$$ Data

M. F.

C13H18O2

Suppliers	Catalog Number
Sigma Aldrich	340022

Database	Data ID
PubChem	184254

M. W.

206.28082

CAS

53483-12-8

Similarity

N/A

ID: 149688

tris(phosphooxy)alumane

$$$$ Data

M. F.

AlO9P3

Suppliers	Catalog Number
Sigma Aldrich	344915

Database	Data ID
PubChem	16700805

M. W.

263.897421

CAS

13776-88-0

Similarity

N/A

ID: 149689

manganese(2+) ion hydrate diperchlorate

$$$$ Data

M. F.

Cl2H2MnO9

Suppliers	Catalog Number
Sigma Aldrich	359386

Database	Data ID
PubChem	53470804

M. W.

271.854529

CAS

698999-57-4

Similarity

N/A

ID: 149690

[bis(benzyloxy)phosphanyl]diethylamine

$$$$ Data

M. F.

C18H24NO2P

Suppliers	Catalog Number
Sigma Aldrich	362883 33732
Alfa Aesar	B25619
TRC	D417000

Database	Data ID
PubChem	5066231

M. W.

317.362421

CAS

67746-43-4

Similarity

N/A

ID: 149691

2,4,6-triphenyl-1λ⁴-pyran-1-ylium; tetrafluoroboranuide

$$$$ Data

M. F.

C23H17BF4O

Suppliers	Catalog Number
Sigma Aldrich	272345
Alfa Aesar	A18217
Bide Pharmatech	BD66372

Database	Data ID
PubChem	9930615

M. W.

396.1850928

CAS

448-61-3

Similarity

N/A

ID: 149692

cyclohepta-1,3,5-triene tris(methanidylidyneoxidanium) chromium

$$$$ Data

M. F.

C10H8CrO3

Suppliers	Catalog Number
Sigma Aldrich	281816

Database	Data ID
PubChem	10857192

M. W.

228.16482

CAS

12125-72-3

Similarity

N/A

ID: 149693

2-[(4-methylbenzenesulfonyl)oxy]ethyl 4-methylbenzene-1-sulfonate

$$$$ Data

M. F.

C16H18O6S2

Suppliers	Catalog Number
Sigma Aldrich	296791 03746
Alfa Aesar	B21539
Bide Pharmatech	BD53072

Database	Data ID
PubChem	228289

M. W.

370.44052

CAS

6315-52-2

Similarity

N/A

ID: 149694

4,4-dimethyloxolane-2,3-dione

$$$$ Data

M. F.

C6H8O3

Suppliers	Catalog Number
Sigma Aldrich	305847

Database	Data ID
PubChem	39

M. W.

128.12592

CAS

13031-04-4

Similarity

N/A

ID: 149695

[3-(diethylamino)propyl]diethylamine

$$$$ Data

M. F.

C11H26N2

Suppliers	Catalog Number
Sigma Aldrich	308161
Alfa Aesar	A17680

Database	Data ID
PubChem	143710

M. W.

186.33754

CAS

60558-96-5

Similarity

N/A

ID: 149696

2-[(2-methylphenyl)formamido]acetic acid

$$$$ Data

M. F.

C10H11NO3

Suppliers	Catalog Number
Sigma Aldrich	328006
TRC	M311980

Database	Data ID
PubChem	91637

M. W.

193.19924

CAS

42013-20-7

Similarity

N/A

ID: 149697

bis(4-methoxyphenyl)methanol

$$$$ Data

M. F.

C15H16O3

Suppliers	Catalog Number
Sigma Aldrich	162582
Alfa Aesar	A14604

Database	Data ID
PubChem	69768

M. W.

244.28574

CAS

728-87-0

Similarity

N/A

ID: 149698

(1S,2S)-2-amino-1-phenylpropane-1,3-diol

$$$$ Data

M. F.

C9H13NO2

Suppliers	Catalog Number
Sigma Aldrich	186546
TRC	A626050
A&J Pharmtech	AJA-O3240

Database	Data ID
PubChem	119881

M. W.

167.20502

CAS

28143-91-1

Similarity

N/A

ID: 149699

dichloro(oxo)zirconium hydrate

$$$$ Data

M. F.

Cl2H2O2Zr

Suppliers	Catalog Number
Sigma Aldrich	205028

Database	Data ID
PubChem	16211499

M. W.

196.14468

CAS

15461-27-5

Similarity

N/A

ID: 149700

potassium triethylboranuide

$$$$ Data

M. F.

C6H15BK

Suppliers	Catalog Number
Sigma Aldrich	213438

Database	Data ID
PubChem	23692628

M. W.

137.0926

CAS

22560-21-0

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