Chembase list of 866358 unique molecular structures

chloro({[chloro(methyl)alumanyl]oxy})methylalumane

$$$$ Data

M. F.

C2H6Al2Cl2O

Suppliers	Catalog Number
Sigma Aldrich	414425

Database	Data ID
PubChem	16685044

M. W.

170.937516

CAS

87043-37-6

Similarity

N/A

ID: 147702

(1S,2S)-cyclohexane-1,2-diamine; (2S,3S)-2,3-dihydroxybutanedioic acid

$$$$ Data

M. F.

C10H20N2O6

Suppliers	Catalog Number
Sigma Aldrich	416940
Bide Pharmatech	BD41944

Database	Data ID
PubChem	16212699

M. W.

264.2756

CAS

67333-70-4

Similarity

N/A

ID: 147703

(2S)-2-(dibenzylamino)-3-phenylpropan-1-ol

$$$$ Data

M. F.

C23H25NO

Suppliers	Catalog Number
Sigma Aldrich	421731
Alfa Aesar	L13916

Database	Data ID
PubChem	7019180

M. W.

331.4507

CAS

111060-52-7

Similarity

N/A

ID: 147704

(¹³C,²H₃)methanamine hydrochloride

$$$$ Data

M. F.

CH6ClN

Suppliers	Catalog Number
Sigma Aldrich	296007

Database	Data ID
PubChem	16211879

M. W.

68.51069484

CAS

104809-19-0

Similarity

N/A

ID: 147705

lithiobis(propan-2-yl)amine; oxolane

$$$$ Data

M. F.

C10H22LiNO

Suppliers	Catalog Number
Sigma Aldrich	62495 307408

Database	Data ID
PubChem	10997623

M. W.

179.22878

CAS

116912-61-9

Similarity

N/A

ID: 147706

bis(λ²-iron(2+) ion) bis(3-[methoxy(oxo)methane]cyclopenta-2,4-dien-...

$$$$ Data

M. F.

C36H40Fe2N2O6

Suppliers	Catalog Number
Sigma Aldrich	391646

Database	Data ID
PubChem	71311296

M. W.

708.4026

CAS

130882-76-7

Similarity

N/A

ID: 147707

bis([(trifluoroacetyl)oxy]rhodio 2,2,2-trifluoroacetate)

$$$$ Data

M. F.

C8F12O8Rh2

Suppliers	Catalog Number
Sigma Aldrich	399191

Database	Data ID
PubChem	10985187

M. W.

657.8726384

CAS

31126-95-1

Similarity

N/A

ID: 147708

triiodovanadium

$$$$ Data

M. F.

I3V

Suppliers	Catalog Number
Sigma Aldrich	400556

Database	Data ID
PubChem	3627252

M. W.

431.65491

CAS

15513-94-7

Similarity

N/A

ID: 147709

2,4-di-tert-butyl-6-{N-[(1R,2R)-2-{[(3,5-di-tert-butyl-2-hydroxyphenyl)methylide...

$$$$ Data

M. F.

C36H54N2O2

Suppliers	Catalog Number
Sigma Aldrich	404411

Database	Data ID
PubChem	5702535

M. W.

546.82616

CAS

135616-40-9

Similarity

N/A

ID: 147710

3,5-di-tert-butylbenzoic acid

$$$$ Data

M. F.

C15H22O2

Suppliers	Catalog Number
Sigma Aldrich	273023
Alfa Aesar	L12386
Bide Pharmatech	BD16145

Database	Data ID
PubChem	85339

M. W.

234.33398

CAS

16225-26-6

Similarity

N/A

ID: 147711

2-propylpentan-1-ol

$$$$ Data

M. F.

C8H18O

Suppliers	Catalog Number
Sigma Aldrich	277312

Database	Data ID
PubChem	123543

M. W.

130.22792

CAS

58175-57-8

Similarity

N/A

ID: 147712

3-phenylbutanal

$$$$ Data

M. F.

C10H12O

Suppliers	Catalog Number
Sigma Aldrich	289027

Database	Data ID
PubChem	85979

M. W.

148.20168

CAS

16251-77-7

Similarity

N/A

ID: 147713

cyclobutane-1,2,3,4-tetracarboxylic acid

$$$$ Data

M. F.

C8H8O8

Suppliers	Catalog Number
Sigma Aldrich	324949

Database	Data ID
PubChem	266034

M. W.

232.14432

CAS

53159-92-5

Similarity

N/A

ID: 147714

diyttrium(3+) ion hydrate tricarbonate

$$$$ Data

M. F.

C3H2O10Y2

Suppliers	Catalog Number
Sigma Aldrich	326054

Database	Data ID
PubChem	60161095

M. W.

375.85368

CAS

38245-39-5

Similarity

N/A

ID: 147715

2-(2-hydroxyethyl)phenol

$$$$ Data

M. F.

C8H10O2

Suppliers	Catalog Number
Sigma Aldrich	188247
A&J Pharmtech	AJA-O496

Database	Data ID
PubChem	82200

M. W.

138.1638

CAS

7768-28-7

Similarity

N/A

ID: 147716

tetraethoxyzirconium

$$$$ Data

M. F.

C8H20O4Zr

Suppliers	Catalog Number
Sigma Aldrich	339121

Database	Data ID
PubChem	2733709

M. W.

271.466

CAS

18267-08-8

Similarity

N/A

ID: 147717

bromomanganese; pentakis(methanidylidyneoxidanium)

$$$$

M. F.

C5BrMnO5

Suppliers	Catalog Number
Sigma Aldrich	341622

Database

Data ID

M. W.

274.892549

CAS

14516-54-2

Similarity

N/A

ID: 147718

2-{2H,5H,6H-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene}-2H,5H,6H-[1,3]dithiolo[4...

$$$$ Data

M. F.

C10H8S8

Suppliers	Catalog Number
Sigma Aldrich	362026 14485
Alfa Aesar	39557

Database	Data ID
PubChem	633432

M. W.

384.69052

CAS

66946-48-3

Similarity

N/A

ID: 147719

3-[dimethyl({3-[(4R)-4-[(1S,2S,5R,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15...

$$$$ Data

M. F.

C32H60N2O8S

Suppliers	Catalog Number
Sigma Aldrich	226947

Database	Data ID
PubChem	71311298

M. W.

632.8924

CAS

331717-45-4

Similarity

N/A

ID: 147720

1-ethyl-4-[(1-ethyl-1,4-dihydroquinolin-4-ylidene)methyl]quinolin-1-ium iodide

$$$$ Data

M. F.

C23H23IN2

Suppliers	Catalog Number
Sigma Aldrich	291331

Database	Data ID
PubChem	11947729

M. W.

454.34659

CAS

4727-49-5

Similarity

N/A

ID: 147721

(1S,4S)-1,7,7-trimethyl-3-(trifluoroacetyl)bicyclo[2.2.1]heptan-2-one

$$$$ Data

M. F.

C12H15F3O2

Suppliers	Catalog Number
Sigma Aldrich	298344

Database	Data ID
PubChem	16211893

M. W.

248.2415096

CAS

207742-84-5

Similarity

N/A

ID: 147722

3-methylbutanenitrile

$$$$ Data

M. F.

C5H9N

Suppliers	Catalog Number
Sigma Aldrich	308528
Chemik	CHO0066

Database	Data ID
PubChem	12244

M. W.

83.13166

CAS

625-28-5

Similarity

N/A

ID: 147723

bicyclo[4.2.0]octa-1,3,5-triene-7-carboxylic acid

$$$$ Data

M. F.

C9H8O2

Suppliers	Catalog Number
Sigma Aldrich	324884
Enamine	EN300-81945

Database	Data ID
PubChem	302324

M. W.

148.15862

CAS

14381-41-0

Similarity

N/A

ID: 147724

(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexan-1-ol

$$$$ Data

M. F.

C16H24O

Suppliers	Catalog Number
Sigma Aldrich	329487 78805

Database	Data ID
PubChem	2725001

M. W.

232.36116

CAS

65253-04-5

Similarity

N/A

ID: 147725

benzyl (2R,3S)-6-oxo-2,3-diphenylmorpholine-4-carboxylate

$$$$ Data

M. F.

C24H21NO4

Suppliers	Catalog Number
Sigma Aldrich	331872
Alfa Aesar	H60498

Database	Data ID
PubChem	981238

M. W.

387.42784

CAS

100516-54-9

Similarity

N/A

ID: 147726

(4-bromobutoxy)benzene

$$$$ Data More

M. F.

C10H13BrO

Suppliers	Catalog Number
Sigma Aldrich	132543
Alfa Aesar	A14956
Enamine	EN300-85792

Database	Data ID
PubChem	70986

M. W.

229.11362

CAS

1200-03-9

Similarity

N/A

ID: 147727

(3R,5S,7s)-adamantane-1-carbonitrile

$$$$ Data

M. F.

C11H15N

Suppliers	Catalog Number
Sigma Aldrich	138053

Database	Data ID
PubChem	90878

M. W.

161.2435

CAS

23074-42-2

Similarity

N/A

ID: 147728

1-methyl-2-nitro-4-(propan-2-yl)benzene

$$$$ Data

M. F.

C10H13NO2

Suppliers	Catalog Number
Sigma Aldrich	147311
Bide Pharmatech	BD77640

Database	Data ID
PubChem	70340

M. W.

179.21572

CAS

943-15-7

Similarity

N/A

ID: 147729

2-(2-chloroethoxy)ethan-1-ol

$$$$ Data More

M. F.

C4H9ClO2

Suppliers	Catalog Number
Sigma Aldrich	162965 32265
Alfa Aesar	A13074
TRC	C365745

Database	Data ID
PubChem	12361

M. W.

124.56606

CAS

628-89-7

Similarity

N/A

ID: 147730

(trimethoxymethyl)benzene

$$$$ Data

M. F.

C10H14O3

Suppliers	Catalog Number
Sigma Aldrich	164534
Alfa Aesar	A10270
Enamine	EN300-82362

Database	Data ID
PubChem	69720

M. W.

182.21636

CAS

707-07-3

Similarity

N/A

ID: 147731

(²H₃)amine; [(²H)oxy](²H)

$$$$ Data

M. F.

Suppliers	Catalog Number
Sigma Aldrich	176702

Database	Data ID
PubChem	16211396

M. W.

30.0061

CAS

12168-30-8

Similarity

N/A

ID: 147732

2,5-dinitrophenol

$$$$ Data

M. F.

C6H4N2O5

Suppliers	Catalog Number
Sigma Aldrich	D198609

Database	Data ID
PubChem	9492

M. W.

184.10636

CAS

329-71-5

Similarity

N/A

ID: 147733

2,2-dimethylpent-4-enoic acid

$$$$ Data

M. F.

C7H12O2

Suppliers	Catalog Number
Sigma Aldrich	305138
Alfa Aesar	H60940

Database	Data ID
PubChem	140065

M. W.

128.16898

CAS

16386-93-9

Similarity

N/A

ID: 147734

argentio 2,2,3,3,4,4,4-heptafluorobutanoate

$$$$ Data

M. F.

C4AgF7O2

Suppliers	Catalog Number
Sigma Aldrich	307424

Database	Data ID
PubChem	60160801

M. W.

320.8986224

CAS

3794-64-7

Similarity

N/A

ID: 147735

2-[(1R,2S,3R,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptan-2-yl]acetic acid

$$$$ Data

M. F.

C12H20O3

Suppliers	Catalog Number
Sigma Aldrich	309664

Database	Data ID
PubChem	11031160

M. W.

212.2854

CAS

81925-04-4

Similarity

N/A

ID: 147736

4-methyl-4,5-dihydro-1H-pyrazol-5-one

$$$$ Data

M. F.

C4H6N2O

Suppliers	Catalog Number
Sigma Aldrich	159115

Database	Data ID
PubChem	98935

M. W.

98.10324

CAS

13315-23-6

Similarity

N/A

ID: 147737

undec-10-enoyl chloride

$$$$ Data

M. F.

C11H19ClO

Suppliers	Catalog Number
Sigma Aldrich	161667 94180

Database	Data ID
PubChem	38042

M. W.

202.72096

CAS

38460-95-6

Similarity

N/A

ID: 147738

sodium pyridine-3-carboxylate

$$$$ Data

M. F.

C6H4NNaO2

Suppliers	Catalog Number
Sigma Aldrich	170860
Alfa Aesar	B22224

Database	Data ID
PubChem	23687810

M. W.

145.09123

CAS

54-86-4

Similarity

N/A

ID: 147739

(²H₃)phosphonous acid

$$$$ Data

M. F.

H3O2P

Suppliers	Catalog Number
Sigma Aldrich	176680

Database	Data ID
PubChem	71311299

M. W.

65.996381

CAS

57583-56-9

Similarity

N/A

ID: 147740

chlororhodium; methanidylidyneoxidanium; bis(triphenylphosphane)

$$$$

M. F.

C37H30ClOP2Rh

Suppliers	Catalog Number
Sigma Aldrich	204242 15246

Database

Data ID

M. W.

690.939522

CAS

13938-94-8

Similarity

N/A

ID: 147741

(4-ethylphenyl)methanol

$$$$ Data

M. F.

C9H12O

Suppliers	Catalog Number
Sigma Aldrich	205443
Alfa Aesar	H30459

Database	Data ID
PubChem	13034

M. W.

136.19098

CAS

768-59-2

Similarity

N/A

ID: 147742

2-sulfoacetic acid

$$$$ Data

M. F.

C2H4O5S

Suppliers	Catalog Number
Sigma Aldrich	242802

Database	Data ID
PubChem	31257

M. W.

140.11516

CAS

123-43-3

Similarity

N/A

ID: 147743

4-[(E)-2-phenylethenyl]benzaldehyde

$$$$ Data

M. F.

C15H12O

Suppliers	Catalog Number
Sigma Aldrich	268135

Database	Data ID
PubChem	5375876

M. W.

208.25518

CAS

40200-69-9

Similarity

N/A

ID: 147744

(2E)-pent-2-enal

$$$$ Data

M. F.

C5H8O

Suppliers	Catalog Number
Sigma Aldrich	269255 W321818 77003
Alfa Aesar	L06108

Database	Data ID
PubChem	5364752

M. W.

84.11642

CAS

1576-87-0

Similarity

N/A

ID: 147745

[(4-cyclohexylbutanoyl)oxy]cuprio 4-cyclohexylbutanoate

$$$$ Data

M. F.

C20H34CuO4

Suppliers	Catalog Number
Sigma Aldrich	228184

Database	Data ID
PubChem	71311300

M. W.

402.02756

CAS

2218-80-6

Similarity

N/A

ID: 147746

oxovanadiumbis(ylium) hydrate sulfate

$$$$ Data

M. F.

H2O6SV

Suppliers	Catalog Number
Sigma Aldrich	204862 233706

Database	Data ID
PubChem	16211496

M. W.

181.01878

CAS

123334-20-3

Similarity

N/A

ID: 147747

2,4-dimethylcyclohex-3-ene-1-carbaldehyde

$$$$ Data

M. F.

C9H14O

Suppliers	Catalog Number
Sigma Aldrich	W513806

Database	Data ID
PubChem	93375

M. W.

138.20686

CAS

68039-49-6

Similarity

N/A

ID: 147748

3,5-dimethylcyclohex-3-ene-1-carbaldehyde

$$$$ Data

M. F.

C9H14O

Suppliers	Catalog Number
Sigma Aldrich	W524409

Database	Data ID
PubChem	97854

M. W.

138.20686

CAS

27939-60-2

Similarity

N/A

ID: 147749

2,4-dinitrobenzene-1-sulfonic acid

$$$$ Data

M. F.

C6H4N2O7S

Suppliers	Catalog Number
Sigma Aldrich	556971

Database	Data ID
PubChem	6959

M. W.

248.17016

CAS

698999-22-3

Similarity

N/A

ID: 147750

(2S,3S)-2,3-bis(4-methylbenzoyloxy)butanedioic acid hydrate

$$$$ Data

M. F.

C20H20O9

Suppliers	Catalog Number
Sigma Aldrich	108081
Bide Pharmatech	BD22355

Database	Data ID
PubChem	12297759

M. W.

404.3674

CAS

71607-32-4

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