Chembase list of 866358 unique molecular structures

2,8,14,20-tetramethylpentacyclo[19.3.1.1³,⁷.1⁹,...

$$$$ Data

M. F.

C32H32O8

Suppliers	Catalog Number
Sigma Aldrich	375764

Database	Data ID
PubChem	3952517

M. W.

544.59168

CAS

65338-98-9

Similarity

N/A

ID: 149902

methyl 2,2-diphenylacetate

$$$$ Data

M. F.

C15H14O2

Suppliers	Catalog Number
Sigma Aldrich	386359
Alfa Aesar	B24694

Database	Data ID
PubChem	77019

M. W.

226.27046

CAS

3469-00-9

Similarity

N/A

ID: 149903

1-isocyanatopentane

$$$$ Data

M. F.

C6H11NO

Suppliers	Catalog Number
Sigma Aldrich	389951
Alfa Aesar	L13399

Database	Data ID
PubChem	206036

M. W.

113.15764

CAS

3954-13-0

Similarity

N/A

ID: 149904

2,4,6,8-tetraethenyl-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane

$$$$ Data

M. F.

C12H24O4Si4

Suppliers	Catalog Number
Sigma Aldrich	396281 87927
Alfa Aesar	L16645
Bide Pharmatech	BD66177

Database	Data ID
PubChem	75706

M. W.

344.65856

CAS

2554-06-5

Similarity

N/A

ID: 149905

methyl 2-(9H-fluoren-9-ylidene)acetate

$$$$ Data

M. F.

C16H12O2

Suppliers	Catalog Number
Sigma Aldrich	400041

Database	Data ID
PubChem	735976

M. W.

236.26528

CAS

146967-87-5

Similarity

N/A

ID: 149906

N-(5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-3-yl)octadec-9-enamide

$$$$ Data

M. F.

C27H41N3O2

Suppliers	Catalog Number
Sigma Aldrich	401315

Database	Data ID
PubChem	6050949

M. W.

439.63334

CAS

74677-80-8

Similarity

N/A

ID: 149907

2-(1-phenyl-1H-pyrazole-4-carbonyl)phenol

$$$$ Data

M. F.

C16H12N2O2

Suppliers	Catalog Number
Sigma Aldrich	417769

Database	Data ID
PubChem	688697

M. W.

264.27868

CAS

61466-44-2

Similarity

N/A

ID: 149908

dihexadecyldimethylazanium bromide

$$$$ Data

M. F.

C34H72BrN

Suppliers	Catalog Number
Sigma Aldrich	420220 37167

Database	Data ID
PubChem	9808235

M. W.

574.84618

CAS

70755-47-4

Similarity

N/A

ID: 149909

spiro[2.4]hepta-4,6-diene

$$$$ Data

M. F.

C7H8

Suppliers	Catalog Number
Sigma Aldrich	272337 85625

Database	Data ID
PubChem	136590

M. W.

92.13842

CAS

765-46-8

Similarity

N/A

ID: 149910

4-hydroxybutyl prop-2-enoate

$$$$ Data

M. F.

C7H12O3

Suppliers	Catalog Number
Sigma Aldrich	275573
Alfa Aesar	L11097

Database	Data ID
PubChem	75588

M. W.

144.16838

CAS

2478-10-6

Similarity

N/A

ID: 149911

2,3-dihydro-1H-isoindole-1,3-diimine

$$$$ Data

M. F.

C8H7N3

Suppliers	Catalog Number
Sigma Aldrich	279528 37993
Bide Pharmatech	BD49462
A&J Pharmtech	AJA-O2708

Database	Data ID
PubChem	18980

M. W.

145.16128

CAS

3468-11-9

Similarity

N/A

ID: 149912

trimethyl(propoxy)silane

$$$$ Data

M. F.

C6H16OSi

Suppliers	Catalog Number
Sigma Aldrich	380385

Database	Data ID
PubChem	74577

M. W.

132.27614

CAS

1825-63-4

Similarity

N/A

ID: 149913

3-phenyl-7-(propan-2-yloxy)-4H-chromen-4-one

$$$$ Data

M. F.

C18H16O3

Suppliers	Catalog Number
Selleck Chemicals	S2422
Sigma Aldrich	381551
InterBioScreen	Bio-0587

Database	Data ID
PubChem	3747

M. W.

280.31784

CAS

35212-22-7

Similarity

N/A

ID: 149914

2-(benzyloxy)ethan-1-ol

$$$$ Data

M. F.

C9H12O2

Suppliers	Catalog Number
Sigma Aldrich	252867
Enamine	EN300-83836
Bide Pharmatech	BD6918

Database	Data ID
PubChem	12141

M. W.

152.19038

CAS

622-08-2

Similarity

N/A

ID: 149915

(1-¹³C)octadecanoic acid

$$$$ Data

M. F.

C18H36O2

Suppliers	Catalog Number
Sigma Aldrich	299162
TRC	S686500

Database	Data ID
PubChem	16211897

M. W.

285.46989484

CAS

85541-42-0

Similarity

N/A

ID: 149916

methyl (4S,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate

$$$$ Data

M. F.

C12H13NO3

Suppliers	Catalog Number
Sigma Aldrich	292176

Database	Data ID
PubChem	719711

M. W.

219.23652

CAS

82659-84-5

Similarity

N/A

ID: 149917

2-amino-6H-benzo[c]chromen-6-one

$$$$ Data

M. F.

C13H9NO2

Suppliers	Catalog Number
Sigma Aldrich	300233

Database	Data ID
PubChem	347218

M. W.

211.21606

CAS

83527-99-5

Similarity

N/A

ID: 149918

nickel(2+) ion hexahydrate diperchlorate

$$$$ Data

M. F.

Cl2H12NiO14

Suppliers	Catalog Number
Sigma Aldrich	309338 72260
Alfa Aesar	11631

Database	Data ID
PubChem	15769463

M. W.

365.68628

CAS

13520-61-1

Similarity

N/A

ID: 149919

1-iodo(²H₅)ethane

$$$$ Data

M. F.

C2H5I

Suppliers	Catalog Number
Sigma Aldrich	324582

Database	Data ID
PubChem	2724853

M. W.

155.96557

CAS

6485-58-1

Similarity

N/A

ID: 149920

bis(dioxo-1,3-dioxa-2-gadolinacyclopentan-2-yl) oxalate hydrate

$$$$ Data

M. F.

C6H2Gd2O13

Suppliers	Catalog Number
Sigma Aldrich	325694

Database	Data ID
PubChem	71311436

M. W.

596.57228

CAS

100655-00-3

Similarity

N/A

ID: 149921

(1-ethoxycyclopropoxy)trimethylsilane

$$$$ Data

M. F.

C8H18O2Si

Suppliers	Catalog Number
Sigma Aldrich	332739 02660

Database	Data ID
PubChem	2734686

M. W.

174.31282

CAS

27374-25-0

Similarity

N/A

ID: 149922

tetrabutoxyzirconium

$$$$ Data

M. F.

C16H36O4Zr

Suppliers	Catalog Number
Sigma Aldrich	333948 96585 37-0745

Database	Data ID
PubChem	5141320

M. W.

383.67864

CAS

1071-76-7

Similarity

N/A

ID: 149923

magnesium(2+) ion hexahydrate diperchlorate

$$$$ Data

M. F.

Cl2H12MgO14

Suppliers	Catalog Number
Sigma Aldrich	309303
Alfa Aesar	11635

Database	Data ID
PubChem	16211969

M. W.

331.29788

CAS

13446-19-0

Similarity

N/A

ID: 149924

bis(acetyloxy)gadolinio acetate hydrate

$$$$ Data

M. F.

C6H11GdO7

Suppliers	Catalog Number
Sigma Aldrich	325678

Database	Data ID
PubChem	71311437

M. W.

352.39734

CAS

100587-93-7

Similarity

N/A

ID: 149925

2-[(3-methylphenyl)formamido]acetic acid

$$$$ Data

M. F.

C10H11NO3

Suppliers	Catalog Number
Sigma Aldrich	328014
Alfa Aesar	H53458
TRC	M311985

Database	Data ID
PubChem	99223

M. W.

193.19924

CAS

27115-49-7

Similarity

N/A

ID: 149926

3-chloro-2,6-diethylaniline

$$$$ Data

M. F.

C10H14ClN

Suppliers	Catalog Number
Sigma Aldrich	329150

Database	Data ID
PubChem	597855

M. W.

183.67786

CAS

67330-62-5

Similarity

N/A

ID: 149927

1H-1,2,3-benzotriazol-1-yl 9H-fluoren-9-ylmethyl carbonate

$$$$ Data

M. F.

C21H15N3O3

Suppliers	Catalog Number
Sigma Aldrich	331538
Alfa Aesar	H60780

Database	Data ID
PubChem	5236567

M. W.

357.3621

CAS

82911-71-5

Similarity

N/A

ID: 149928

tetrakis(triphenylphosphane) λ¹-rhodium

$$$$ Data

M. F.

C72H60P4Rh

Suppliers	Catalog Number
Sigma Aldrich	335088

Database	Data ID
PubChem	11981874

M. W.

1152.047344

CAS

18284-36-1

Similarity

N/A

ID: 149929

4,4-dimethylcyclohexane-1,3-dione

$$$$ Data

M. F.

C8H12O2

Suppliers	Catalog Number
Sigma Aldrich	341258

Database	Data ID
PubChem	136360

M. W.

140.17968

CAS

562-46-9

Similarity

N/A

ID: 149930

2,2-dimethyl-5-[(1r,3r,5r,7r)-adamantan-2-ylidene]-1,3-dioxane-4,6-dione

$$$$ Data

M. F.

C16H20O4

Suppliers	Catalog Number
Sigma Aldrich	343692

Database	Data ID
PubChem	726475

M. W.

276.3276

CAS

51757-47-2

Similarity

N/A

ID: 149931

1,2-dimethyl (1R,2S)-cyclohex-4-ene-1,2-dicarboxylate

$$$$ Data

M. F.

C10H14O4

Suppliers	Catalog Number
Sigma Aldrich	349674
Alfa Aesar	H25952

Database	Data ID
PubChem	10867283

M. W.

198.21576

CAS

4841-84-3

Similarity

N/A

ID: 149932

2-(3-methyl-3-nitrobutyl)-1,3-dioxolane

$$$$ Data

M. F.

C8H15NO4

Suppliers	Catalog Number
Sigma Aldrich	362867

Database	Data ID
PubChem	552563

M. W.

189.209

CAS

57620-56-1

Similarity

N/A

ID: 149933

3-hydroxyoxolan-2-one

$$$$ Data

M. F.

C4H6O3

Suppliers	Catalog Number
Sigma Aldrich	364037

Database	Data ID
PubChem	545831

M. W.

102.08864

CAS

19444-84-9

Similarity

N/A

ID: 149934

ethyl (2S)-2-(trifluoromethanesulfonyloxy)propanoate

$$$$ Data

M. F.

C6H9F3O5S

Suppliers	Catalog Number
Sigma Aldrich	374636 91729

Database	Data ID
PubChem	11207429

M. W.

250.1928696

CAS

84028-88-6

Similarity

N/A

ID: 149935

bromo(pentyl)magnesium

$$$$ Data

M. F.

C5H11BrMg

Suppliers	Catalog Number
Sigma Aldrich	290998

Database	Data ID
PubChem	101838

M. W.

175.34984

CAS

693-25-4

Similarity

N/A

ID: 149936

(1R,2S)-1,2-diphenylethane-1,2-diol

$$$$ Data

M. F.

C14H14O2

Suppliers	Catalog Number
Sigma Aldrich	H3764 294535
Alfa Aesar	B23946
Bide Pharmatech	BD137539

Database	Data ID
PubChem	853018

M. W.

214.25976

CAS

579-43-1

Similarity

N/A

ID: 149937

methyl (2S,3R)-3-(4-methoxyphenyl)oxirane-2-carboxylate

$$$$ Data

M. F.

C11H12O4

Suppliers	Catalog Number
Sigma Aldrich	297984

Database	Data ID
PubChem	719742

M. W.

208.21058

CAS

42245-42-1

Similarity

N/A

ID: 149938

chloro(2,3-dimethylbutan-2-yl)dimethylsilane

$$$$ Data

M. F.

C8H19ClSi

Suppliers	Catalog Number
Sigma Aldrich	302449 88329 88330
Alfa Aesar	A19140

Database	Data ID
PubChem	144239

M. W.

178.77496

CAS

67373-56-2

Similarity

N/A

ID: 149939

N-cyclohexyl-N-ethylcyclohexanamine

$$$$ Data

M. F.

C14H27N

Suppliers	Catalog Number
Sigma Aldrich	307017
A&J Pharmtech	AJA-O1751 AJA-O2081

Database	Data ID
PubChem	23563

M. W.

209.37088

CAS

7175-49-7

Similarity

N/A

ID: 149940

3-methyl-4-(propan-2-yl)phenol

$$$$ Data

M. F.

C10H14O

Suppliers	Catalog Number
Sigma Aldrich	316431

Database	Data ID
PubChem	18597

M. W.

150.21756

CAS

3228-02-2

Similarity

N/A

ID: 149941

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

$$$$ Data

M. F.

C12H11FeN

Suppliers	Catalog Number
Sigma Aldrich	335053

Database	Data ID
PubChem	50912032

M. W.

225.06744

CAS

1316-91-2

Similarity

N/A

ID: 149942

4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-methylpyridin-1-ium iodide

$$$$ Data

M. F.

C16H19IN2

Suppliers	Catalog Number
Sigma Aldrich	336408

Database	Data ID
PubChem	5333955

M. W.

366.23993

CAS

68971-03-9

Similarity

N/A

ID: 149943

tert-butyl (2S)-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylate

$$$$ Data

M. F.

C13H24N2O3

Suppliers	Catalog Number
Sigma Aldrich	337595 15373

Database	Data ID
PubChem	688132

M. W.

256.34126

CAS

119838-38-9

Similarity

N/A

ID: 149944

2-methoxy-1,4-dihydronaphthalene-1,4-dione

$$$$ Data

M. F.

C11H8O3

Suppliers	Catalog Number
Sigma Aldrich	189162

Database	Data ID
PubChem	16871

M. W.

188.17942

CAS

2348-82-5

Similarity

N/A

ID: 149945

trisodium hexachlororhodiumtriuide

$$$$ Data

M. F.

Cl6Na3Rh

Suppliers	Catalog Number
Sigma Aldrich	206288

Database	Data ID
PubChem	16211511

M. W.

384.59281

CAS

14972-70-4

Similarity

N/A

ID: 149946

dioxochromiumdiol diamine

$$$$ Data

M. F.

CrH8N2O4

Suppliers	Catalog Number
Sigma Aldrich	216038 09707 09703

Database	Data ID
PubChem	16211153

M. W.

152.07062

CAS

7788-98-9

Similarity

N/A

ID: 149947

2-amino(²H₂)acetic acid

$$$$ Data

M. F.

C2H5NO2

Suppliers	Catalog Number
Sigma Aldrich	336459

Database	Data ID
PubChem	12999334

M. W.

75.0666

CAS

4896-75-7

Similarity

N/A

ID: 149948

nickel(2+) ion heptahydrate sulfate

$$$$ Data

M. F.

H14NiO11S

Suppliers	Catalog Number
Sigma Aldrich	203890 72285

Database	Data ID
PubChem	61474

M. W.

280.86296

CAS

10101-98-1

Similarity

N/A

ID: 149949

triammonium hexachlororhodiumtriuide

$$$$ Data

M. F.

Cl6H12N3Rh

Suppliers	Catalog Number
Sigma Aldrich	206253 09790

Database	Data ID
PubChem	16211509

M. W.

369.73888

CAS

15336-18-2

Similarity

N/A

ID: 149950

[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonyl chloride

$$$$ Data

M. F.

C10H15ClO3S

Suppliers	Catalog Number
Sigma Aldrich	219576 21380

Database	Data ID
PubChem	88856

M. W.

250.7423

CAS

21286-54-4

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