Chembase list of 866358 unique molecular structures

$$$$ Data

M. F.

C2H9NO4S

Suppliers	Catalog Number
Sigma Aldrich	268445 58225

Database	Data ID
PubChem	14007809

M. W.

143.16216

CAS

57267-78-4

Similarity

N/A

ID: 145702

4-(3,4-dimethoxyphenyl)butanoic acid

$$$$ Data

M. F.

C12H16O4

Suppliers	Catalog Number
Sigma Aldrich	273953
Alfa Aesar	H25805

Database	Data ID
PubChem	323675

M. W.

224.25304

CAS

13575-74-1

Similarity

N/A

ID: 145703

(octanoyloxy)nickelio octanoate hydrate

$$$$ Data

M. F.

C16H32NiO5

Suppliers	Catalog Number
Sigma Aldrich	309990

Database	Data ID
PubChem	16211976

M. W.

363.11568

CAS

304656-41-5

Similarity

N/A

ID: 145704

methyl 7-[(3R)-3-hydroxy-5-oxocyclopent-1-en-1-yl]heptanoate

$$$$ Data

M. F.

C13H20O4

Suppliers	Catalog Number
Sigma Aldrich	463981

Database	Data ID
PubChem	10800078

M. W.

240.2955

CAS

41138-61-8

Similarity

N/A

ID: 145705

bromo(2-phenylethynyl)magnesium

$$$$ Data

M. F.

C8H5BrMg

Suppliers	Catalog Number
Sigma Aldrich	357510

Database	Data ID
PubChem	5116188

M. W.

205.3343

CAS

6738-06-3

Similarity

N/A

ID: 145706

(3R,4R)-4-(acetyloxy)-2,5-dioxooxolan-3-yl acetate

$$$$ Data

M. F.

C8H8O7

Suppliers	Catalog Number
Sigma Aldrich	358924 31587
Bide Pharmatech	BD43084

Database	Data ID
PubChem	513914

M. W.

216.14492

CAS

6283-74-5

Similarity

N/A

ID: 145707

tributyl phosphite

$$$$ Data

M. F.

C12H27O3P

Suppliers	Catalog Number
Sigma Aldrich	361143 90840
Alfa Aesar	L14307

Database	Data ID
PubChem	7623

M. W.

250.314741

CAS

102-85-2

Similarity

N/A

ID: 145708

2-methanesulfonylethan-1-ol

$$$$ Data More

M. F.

C3H8O3S

Suppliers	Catalog Number
Sigma Aldrich	363545 54402
Alfa Aesar	L03159
Enamine	EN300-21256

Database	Data ID
PubChem	84834

M. W.

124.15882

CAS

15205-66-0

Similarity

N/A

ID: 145709

4-[2-(4-nitrophenyl)diazen-1-yl]aniline

$$$$ Data

M. F.

C12H10N4O2

Suppliers	Catalog Number
Sigma Aldrich	364797 53882 17983

Database	Data ID
PubChem	12896

M. W.

242.2334

CAS

730-40-5

Similarity

N/A

ID: 145710

2-(pyridin-2-yl)pyridine; dichloropalladium

$$$$ Data

M. F.

C10H8Cl2N2Pd

Suppliers	Catalog Number
Sigma Aldrich	365947

Database	Data ID
PubChem	6096670

M. W.

333.50992

CAS

14871-92-2

Similarity

N/A

ID: 145711

octadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate

$$$$ Data

M. F.

C35H62O3

Suppliers	Catalog Number
Sigma Aldrich	367079
Bide Pharmatech	BD19313
A&J Pharmtech	AJA-O4159

Database	Data ID
PubChem	16386

M. W.

530.86498

CAS

2082-79-3

Similarity

N/A

ID: 145712

N,N-dimethyl(benzylsulfanyl)carbothioamide

$$$$ Data

M. F.

C10H13NS2

Suppliers	Catalog Number
Sigma Aldrich	368229

Database	Data ID
PubChem	81664

M. W.

211.34692

CAS

7250-18-2

Similarity

N/A

ID: 145713

ethyl 2-ethoxyacetate

$$$$ Data

M. F.

C6H12O3

Suppliers	Catalog Number
Sigma Aldrich	374172 02690
Bide Pharmatech	BD129335

Database	Data ID
PubChem	69955

M. W.

132.15768

CAS

817-95-8

Similarity

N/A

ID: 145714

hexa-1,5-diene-3,4-diol

$$$$ Data

M. F.

C6H10O2

Suppliers	Catalog Number
Sigma Aldrich	376442

Database	Data ID
PubChem	14042

M. W.

114.1424

CAS

1069-23-4

Similarity

N/A

ID: 145715

(methoxymethyl)trimethylsilane

$$$$ Data

M. F.

C5H14OSi

Suppliers	Catalog Number
Sigma Aldrich	277711 65097

Database	Data ID
PubChem	139809

M. W.

118.24956

CAS

14704-14-4

Similarity

N/A

ID: 145716

1,8-dimethylnaphthalene

$$$$ Data

M. F.

C12H12

Suppliers	Catalog Number
Sigma Aldrich	282537 45786

Database	Data ID
PubChem	11287

M. W.

156.22368

CAS

569-41-5

Similarity

N/A

ID: 145717

2-methyl-2-(methylsulfanyl)propane

$$$$ Data

M. F.

C5H12S

Suppliers	Catalog Number
Sigma Aldrich	294012
Alfa Aesar	B22390

Database	Data ID
PubChem	138679

M. W.

104.21378

CAS

6163-64-0

Similarity

N/A

ID: 145718

1-tert-butyl 3-ethyl propanedioate

$$$$ Data More

M. F.

C9H16O4

Suppliers	Catalog Number
Sigma Aldrich	306649
Alfa Aesar	A11927
Enamine	EN300-95987

Database	Data ID
PubChem	96345

M. W.

188.22094

CAS

32864-38-3

Similarity

N/A

ID: 145719

ethyl (2S)-5-oxopyrrolidine-2-carboxylate

$$$$ Data

M. F.

C7H11NO3

Suppliers	Catalog Number
Sigma Aldrich	307777 83175
TRC	E901276
Bide Pharmatech	BD22346

Database	Data ID
PubChem	2724446

M. W.

157.16714

CAS

7149-65-7

Similarity

N/A

ID: 145720

oxirane-2,2,3,3-tetracarbonitrile

$$$$ Data

M. F.

C6N4O

Suppliers	Catalog Number
Sigma Aldrich	311197 87121

Database	Data ID
PubChem	76661

M. W.

144.0904

CAS

3189-43-3

Similarity

N/A

ID: 145721

dipotassium benzene-1,2-dicarboxylate

$$$$ Data

M. F.

C8H4K2O4

Suppliers	Catalog Number
Sigma Aldrich	376485

Database	Data ID
PubChem	78125

M. W.

242.31156

CAS

4409-98-7

Similarity

N/A

ID: 145722

4-(trichlorosilyl)butanenitrile

$$$$ Data

M. F.

C4H6Cl3NSi

Suppliers	Catalog Number
Sigma Aldrich	377643 28560
Alfa Aesar	A13787

Database	Data ID
PubChem	14063

M. W.

202.54164

CAS

1071-27-8

Similarity

N/A

ID: 145723

bis(1-octylguanidine); sulfuric acid

$$$$ Data

M. F.

C18H44N6O4S

Suppliers	Catalog Number
Sigma Aldrich	382213

Database	Data ID
PubChem	71311183

M. W.

440.64476

CAS

21409-35-8

Similarity

N/A

ID: 145724

4,9,14,19-tetraethyl-5,10,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2....

$$$$ Data

M. F.

C32H40Br2N4

Suppliers	Catalog Number
Sigma Aldrich	252417 46085

Database	Data ID
PubChem	16211707

M. W.

640.4948

CAS

69150-58-9

Similarity

N/A

ID: 145725

3-ethoxypropane-1,2-diol

$$$$ Data

M. F.

C5H12O3

Suppliers	Catalog Number
Sigma Aldrich	260428
Enamine	EN300-91656

Database	Data ID
PubChem	94215

M. W.

120.14698

CAS

1874-62-0

Similarity

N/A

ID: 145726

N-(2-chloro-5-methylphenyl)benzamide

$$$$ Data

M. F.

C14H12ClNO

Suppliers	Catalog Number
Sigma Aldrich	274038

Database	Data ID
PubChem	571118

M. W.

245.70418

CAS

10286-87-0

Similarity

N/A

ID: 145727

22-oxo-2,7,12,17-tetraphenyl-21,23,24,25-tetraaza-22-vanadahexacyclo[9.9.3.1

$$$$ Data

M. F.

C44H38N4OV

Suppliers	Catalog Number
Sigma Aldrich	283649

Database	Data ID
PubChem	71311184

M. W.

689.74022

CAS

14705-63-6

Similarity

N/A

ID: 145728

dicyclohexyl(phenyl)phosphane

$$$$ Data

M. F.

C18H27P

Suppliers	Catalog Number
Sigma Aldrich	288284
Alfa Aesar	H26992

Database	Data ID
PubChem	80970

M. W.

274.380741

CAS

6476-37-5

Similarity

N/A

ID: 145729

trimethyl(2-phenylethynyl)stannane

$$$$ Data

M. F.

C11H14Sn

Suppliers	Catalog Number
Sigma Aldrich	429953

Database	Data ID
PubChem	2734139

M. W.

264.92986

CAS

1199-95-7

Similarity

N/A

ID: 145730

iron(3+) ion dihydrate phosphate

$$$$ Data

M. F.

FeH4O6P

Suppliers	Catalog Number
Sigma Aldrich	436011

Database	Data ID
PubChem	25087130

M. W.

186.846921

CAS

13463-10-0

Similarity

N/A

ID: 145731

[3-(4-fluorobenzoyl)phenyl](4-fluorophenyl)methanone

$$$$ Data

M. F.

C20H12F2O2

Suppliers	Catalog Number
Sigma Aldrich	440930
Bide Pharmatech	BD53817

Database	Data ID
PubChem	688263

M. W.

322.3048864

CAS

108464-88-6

Similarity

N/A

ID: 145732

1-[4-(2,5,5-trimethylhexan-2-yl)cyclohexyl]-1,4,7,10,13,16,19,22,25,28-decaoxatr...

$$$$ Data

M. F.

C68H136O21

Suppliers	Catalog Number
Sigma Aldrich	303135

Database	Data ID
PubChem	16211927

M. W.

1289.79484

CAS

123359-41-1

Similarity

N/A

ID: 145733

6-methyl-3,4-dihydro-2H-pyran-2-one

$$$$ Data

M. F.

C6H8O2

Suppliers	Catalog Number
Sigma Aldrich	305421

Database	Data ID
PubChem	138034

M. W.

112.12652

CAS

3740-59-8

Similarity

N/A

ID: 145734

ethyl 2-(diethoxyphosphoryl)pent-4-ynoate

$$$$ Data

M. F.

C11H19O5P

Suppliers	Catalog Number
Sigma Aldrich	310026

Database	Data ID
PubChem	4372780

M. W.

262.239321

CAS

26199-74-6

Similarity

N/A

ID: 145735

(1S)-10,10-dimethyl-3λ⁶-thia-4-azatricyclo[5.2.1.0¹,^...

$$$$ Data

M. F.

C10H15NO2S

Suppliers	Catalog Number
Sigma Aldrich	318361 21373 21374

Database	Data ID
PubChem	13619562

M. W.

213.2966

CAS

107869-45-4

Similarity

N/A

ID: 145736

3-phenoxyaniline

$$$$ Data More

M. F.

C12H11NO

Suppliers	Catalog Number
Sigma Aldrich	338354
Alfa Aesar	A17495
Enamine	EN300-20109

Database	Data ID
PubChem	77135

M. W.

185.22184

CAS

3586-12-7

Similarity

N/A

ID: 145737

chloroiridium; methanidylidyneoxidanium; bis(triphenylphosphane)

$$$$

M. F.

C37H30ClIrOP2

Suppliers	Catalog Number
Sigma Aldrich	203483 15252

Database

Data ID

M. W.

780.251022

CAS

14871-41-1

Similarity

N/A

ID: 145738

dichloropalladium tetraamine hydrate

$$$$ Data

M. F.

Cl2H14N4OPd

Suppliers	Catalog Number
Sigma Aldrich	205826 323438

Database	Data ID
PubChem	16211504

M. W.

263.46336

CAS

13933-31-8

Similarity

N/A

ID: 145739

difluorocopper

$$$$ Data

M. F.

CuF2

Suppliers	Catalog Number
Sigma Aldrich	217905

Database	Data ID
PubChem	522688

M. W.

101.5428064

CAS

7789-19-7

Similarity

N/A

ID: 145740

4-methyloxetan-2-one

$$$$ Data

M. F.

C4H6O2

Suppliers	Catalog Number
Sigma Aldrich	219126

Database	Data ID
PubChem	18303

M. W.

86.08924

CAS

3068-88-0

Similarity

N/A

ID: 145741

bis(2-methoxy-5-methyl-4-[2-(4-methyl-2-nitrophenyl)diazen-1-yl]benzene-1-diazon...

$$$$ Data

M. F.

C30H28Cl4N10O6Zn

Suppliers	Catalog Number
Sigma Aldrich	227366

Database	Data ID
PubChem	151693

M. W.

831.79872

CAS

61966-14-1

Similarity

N/A

ID: 145742

(4-chlorophenoxy)phosphonoyl dichloride

$$$$ Data

M. F.

C6H4Cl3O2P

Suppliers	Catalog Number
Sigma Aldrich	235245
Alfa Aesar	A15507

Database	Data ID
PubChem	69879

M. W.

245.427521

CAS

772-79-2

Similarity

N/A

ID: 145743

decahydronaphthalen-2-ol

$$$$ Data

M. F.

C10H18O

Suppliers	Catalog Number
Sigma Aldrich	W507105 D308 30512

Database	Data ID
PubChem	13216

M. W.

154.24932

CAS

825-51-4

Similarity

N/A

ID: 145744

methyl 2-oxocycloheptane-1-carboxylate

$$$$ Data

M. F.

C9H14O3

Suppliers	Catalog Number
Sigma Aldrich	298719

Database	Data ID
PubChem	288225

M. W.

170.20566

CAS

52784-32-4

Similarity

N/A

ID: 145745

thallanyl formate

$$$$ Data

M. F.

CHO2Tl

Suppliers	Catalog Number
Sigma Aldrich	310042

Database	Data ID
PubChem	16684456

M. W.

249.40074

CAS

992-98-3

Similarity

N/A

ID: 145746

3-(methylsulfanyl)propan-1-ol

$$$$ Data

M. F.

C4H10OS

Suppliers	Catalog Number
Sigma Aldrich	318396 W341509
Alfa Aesar	A10403
TRC	M330771

Database	Data ID
PubChem	10448

M. W.

106.1866

CAS

505-10-2

Similarity

N/A

ID: 145747

4-phenylpyridin-1-ium-1-olate

$$$$ Data

M. F.

C11H9NO

Suppliers	Catalog Number
Sigma Aldrich	183490 79095

Database	Data ID
PubChem	70803

M. W.

171.19526

CAS

1131-61-9

Similarity

N/A

ID: 145748

sodium 2-methylprop-2-ene-1-sulfonate

$$$$ Data

M. F.

C4H7NaO3S

Suppliers	Catalog Number
Sigma Aldrich	186082

Database	Data ID
PubChem	23663624

M. W.

158.15135

CAS

1561-92-8

Similarity

N/A

ID: 145749

dipotassium tetrachloropalladiumdiuide

$$$$ Data

M. F.

Cl4K2Pd

Suppliers	Catalog Number
Sigma Aldrich	205796 379816

Database	Data ID
PubChem	61438

M. W.

326.4286

CAS

10025-98-6

Similarity

N/A

ID: 145750

oxo[(oxochromio)oxy]chromium; oxocopper

$$$$ Data

M. F.

Cr2CuO4

Suppliers	Catalog Number
Sigma Aldrich	209317 61180

Database	Data ID
PubChem	11770311

M. W.

231.5358

CAS

12053-18-8

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