Chembase list of 866358 unique molecular structures

$$$$ Data

M. F.

CH4O

Suppliers	Catalog Number
Sigma Aldrich	490296

Database	Data ID
PubChem	12201670

M. W.

32.04186

CAS

4206-31-9

Similarity

N/A

ID: 135452

(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetic acid

$$$$ Data

M. F.

C15H17N3O5

Suppliers	Catalog Number
Sigma Aldrich	472891

Database	Data ID
PubChem	2733658

M. W.

319.31258

CAS

63422-71-9

Similarity

N/A

ID: 135453

diazyne

$$$$ Data

M. F.

Suppliers	Catalog Number
Sigma Aldrich	295574 00474

Database	Data ID
PubChem	947

M. W.

28.0134

CAS

7727-37-9

Similarity

N/A

ID: 135454

(4R)-4-(trichloromethyl)oxetan-2-one

$$$$ Data

M. F.

C4H3Cl3O2

Suppliers	Catalog Number
Sigma Aldrich	340251 91292

Database	Data ID
PubChem	5325908

M. W.

189.42442

CAS

20710-33-2

Similarity

N/A

ID: 135455

(2R,3R,4R)-4-[(tert-butyldiphenylsilyl)oxy]-2-{[(tert-butyldiphenylsilyl)oxy]met...

$$$$ Data

M. F.

C38H46O4Si2

Suppliers	Catalog Number
Sigma Aldrich	472808 498017
Alfa Aesar	H60462

Database	Data ID
PubChem	16213141

M. W.

622.94044

CAS

308103-43-7

Similarity

N/A

ID: 135456

bromomercury

$$$$ Data

M. F.

BrHg

Suppliers	Catalog Number
Sigma Aldrich	483230

Database	Data ID
PubChem	24830

M. W.

280.494

CAS

15385-58-7

Similarity

N/A

ID: 135457

1,5-bis(8-methylnonyl) pentanedioate

$$$$ Data

M. F.

C25H48O4

Suppliers	Catalog Number
Sigma Aldrich	460222

Database	Data ID
PubChem	62848

M. W.

412.64622

CAS

29733-18-4

Similarity

N/A

ID: 135458

2-(²H₃)methyl(²H₃)oxirane

$$$$ Data

M. F.

C3H6O

Suppliers	Catalog Number
Sigma Aldrich	455695

Database	Data ID
PubChem	16212941

M. W.

58.07914

CAS

202468-69-7

Similarity

N/A

ID: 135459

iodo(²H₁)methane

$$$$ Data

M. F.

CH3I

Suppliers	Catalog Number
Sigma Aldrich	492825

Database	Data ID
PubChem	12203809

M. W.

141.93899

CAS

992-96-1

Similarity

N/A

ID: 135460

2-methyl-2-[(2-methylbutan-2-yl)peroxy]butane

$$$$ Data

M. F.

C10H22O2

Suppliers	Catalog Number
Sigma Aldrich	513407

Database	Data ID
PubChem	25320

M. W.

174.28048

CAS

10508-09-5

Similarity

N/A

ID: 135461

(2S,3R,4R,5S)-1,2,4,5,6-pentakis(acetyloxy)hexan-3-yl acetate

$$$$ Data

M. F.

C18H26O12

Suppliers	Catalog Number
Sigma Aldrich	302287

Database	Data ID
PubChem	13393019

M. W.

434.39184

CAS

13443-46-4

Similarity

N/A

ID: 135462

2-[(3-chloro-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetic acid

$$$$ Data

M. F.

C12H9ClO5

Suppliers	Catalog Number
Sigma Aldrich	467391

Database	Data ID
PubChem	854044

M. W.

268.64986

CAS

176446-74-5

Similarity

N/A

ID: 135463

1,2,3-trihexyl 2-(acetyloxy)propane-1,2,3-tricarboxylate

$$$$ Data

M. F.

C26H46O8

Suppliers	Catalog Number
Sigma Aldrich	388963

Database	Data ID
PubChem	90617

M. W.

486.63864

CAS

24817-92-3

Similarity

N/A

ID: 135464

3-(phenylcarbamoyl)naphthalen-2-yl acetate

$$$$ Data

M. F.

C19H15NO3

Suppliers	Catalog Number
Sigma Aldrich	229369 70465
Alfa Aesar	A17300

Database	Data ID
PubChem	96045

M. W.

305.3273

CAS

1163-67-3

Similarity

N/A

ID: 135465

[(2R,3R,4S)-3,4,5-tris(benzoyloxy)-3,4-dihydro-2H-pyran-2-yl]methyl benzoate

$$$$ Data

M. F.

C34H26O9

Suppliers	Catalog Number
Sigma Aldrich	292400

Database	Data ID
PubChem	2728908

M. W.

578.56484

CAS

14125-75-8

Similarity

N/A

ID: 135466

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

$$$$ Data

M. F.

C10H15NaO4S

Suppliers	Catalog Number
Sigma Aldrich	197823

Database	Data ID
PubChem	23692755

M. W.

254.27847

CAS

34850-66-3

Similarity

N/A

ID: 135467

diphenyl methylphosphonate

$$$$ Data

M. F.

C13H13O3P

Suppliers	Catalog Number
Sigma Aldrich	524913

Database	Data ID
PubChem	82027

M. W.

248.214281

CAS

7526-26-3

Similarity

N/A

ID: 135468

trichloro(decyl)silane

$$$$ Data

M. F.

C10H21Cl3Si

Suppliers	Catalog Number
Sigma Aldrich	448591
Alfa Aesar	L05912
Bide Pharmatech	BD144023

Database	Data ID
PubChem	83764

M. W.

275.71824

CAS

13829-21-5

Similarity

N/A

ID: 135469

4-imino-4,5-dihydro-1,3-thiazol-2-amine hydrochloride

$$$$ Data

M. F.

C3H6ClN3S

Suppliers	Catalog Number
Sigma Aldrich	133183

Database	Data ID
PubChem	2723857

M. W.

151.61784

CAS

36518-76-0

Similarity

N/A

ID: 135470

tetraphenyldiphosphane

$$$$ Data

M. F.

C24H20P2

Suppliers	Catalog Number
Sigma Aldrich	310190

Database	Data ID
PubChem	70673

M. W.

370.363122

CAS

1101-41-3

Similarity

N/A

ID: 135471

2-methyl-2-nitropropyl 2-methylprop-2-enoate

$$$$ Data

M. F.

C8H13NO4

Suppliers	Catalog Number
Sigma Aldrich	411809

Database	Data ID
PubChem	4686857

M. W.

187.19312

CAS

2177-42-6

Similarity

N/A

ID: 135472

(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-¹³C₁

$$$$ Data

M. F.

C16H34

Suppliers	Catalog Number
Sigma Aldrich	662305

Database	Data ID
PubChem	71309277

M. W.

242.32363741

CAS

Similarity

N/A

ID: 135473

lithium(1+) ion tris(tert-butoxy)alumanuide

$$$$ Data

M. F.

C12H27AlLiO3

Suppliers	Catalog Number
Sigma Aldrich	241814 245577 L2904 (more...)
Alfa Aesar	43324

Database	Data ID
PubChem	16688073

M. W.

253.263518

CAS

17476-04-9

Similarity

N/A

ID: 135474

tris(2-methylprop-2-en-1-yl)amine

$$$$ Data

M. F.

C12H21N

Suppliers	Catalog Number
Sigma Aldrich	162264

Database	Data ID
PubChem	80605

M. W.

179.30184

CAS

6321-40-0

Similarity

N/A

ID: 135475

(²H₉)butyl(²H₂)amine

$$$$ Data

M. F.

C4H11N

Suppliers	Catalog Number
Sigma Aldrich	665576

Database	Data ID
PubChem	71309278

M. W.

73.13684

CAS

347841-81-0

Similarity

N/A

ID: 135476

sodium tetrachlorogolduide dihydrate

$$$$ Data

M. F.

AuCl4H4NaO2

Suppliers	Catalog Number
Sigma Aldrich	298174
Alfa Aesar	12148

Database	Data ID
PubChem	18949434

M. W.

397.79888

CAS

13874-02-7

Similarity

N/A

ID: 135477

disilver(1+) ion tetrakis(pyridine) [(oxidodioxochromio)oxy]chromiumoylolate

$$$$ Data

M. F.

C20H20Ag2Cr2N4O7

Suppliers	Catalog Number
Sigma Aldrich	317888

Database	Data ID
PubChem	24212206

M. W.

748.124

CAS

89952-87-4

Similarity

N/A

ID: 135478

(7Z)-dodec-7-en-1-yl acetate

$$$$ Data

M. F.

C14H26O2

Suppliers	Catalog Number
Sigma Aldrich	259829
T&W Pharma.	TW000064

Database	Data ID
PubChem	5363527

M. W.

226.35504

CAS

14959-86-5

Similarity

N/A

ID: 135479

8-hydroxy-9,10-dioxo-1,4,4a,9,9a,10-hexahydroanthracen-1-yl acetate

$$$$ Data

M. F.

C16H14O5

Suppliers	Catalog Number
Sigma Aldrich	296562

Database	Data ID
PubChem	273385

M. W.

286.27936

CAS

86668-63-5

Similarity

N/A

ID: 135480

ethyl 2,2-bis(ethylsulfanyl)acetate

$$$$ Data

M. F.

C8H16O2S2

Suppliers	Catalog Number
Sigma Aldrich	226343 50708

Database	Data ID
PubChem	88550

M. W.

208.34144

CAS

20461-95-4

Similarity

N/A

ID: 135481

chlorogold; tris[4-(trifluoromethyl)phenyl]phosphane

$$$$ Data

M. F.

C21H12AuClF9P

Suppliers	Catalog Number
Sigma Aldrich	665177

Database	Data ID
PubChem	11433970

M. W.

698.6989198

CAS

385815-83-8

Similarity

N/A

ID: 135482

(butan-2-ylsulfanyl)(chloro)methanone

$$$$ Data

M. F.

C5H9ClOS

Suppliers	Catalog Number
Sigma Aldrich	672080

Database	Data ID
PubChem	13295036

M. W.

152.64236

CAS

52805-29-5

Similarity

N/A

ID: 135483

sodium dicyanogolduide

$$$$ Data

M. F.

C2AuN2Na

Suppliers	Catalog Number
Sigma Aldrich	464740

Database	Data ID
PubChem	5460536

M. W.

271.99112

CAS

15280-09-8

Similarity

N/A

ID: 135484

1,5-bis({4-[(ethenyloxy)methyl]cyclohexyl}methyl) pentanedioate

$$$$ Data

M. F.

C25H40O6

Suppliers	Catalog Number
Sigma Aldrich	496472

Database	Data ID
PubChem	86395

M. W.

436.5815

CAS

131132-77-9

Similarity

N/A

ID: 135485

diphenylpyrimidine-4,6-diol

$$$$ Data

M. F.

C16H12N2O2

Suppliers	Catalog Number
Sigma Aldrich	425605

Database	Data ID
PubChem	824766

M. W.

264.27868

CAS

29133-86-6

Similarity

N/A

ID: 135486

(2S)-2-[(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}phenyl)formami...

$$$$ Data

M. F.

C19H23N7O8

Suppliers	Catalog Number
Sigma Aldrich	235873

Database	Data ID
PubChem	16211651

M. W.

477.42802

CAS

75708-92-8

Similarity

N/A

ID: 135487

2-{[5-(dibutylamino)thiophen-2-yl]methylidene}-2,3-dihydro-1H-indene-1,3-dione

$$$$ Data

M. F.

C22H25NO2S

Suppliers	Catalog Number
Sigma Aldrich	520519

Database	Data ID
PubChem	5150885

M. W.

367.5044

CAS

212632-34-3

Similarity

N/A

ID: 135488

bis(2H-inden-2-ide); dimethylhafniumbis(ylium)

$$$$ Data

M. F.

C20H20Hf

Suppliers	Catalog Number
Sigma Aldrich	566195

Database	Data ID
PubChem	71309279

M. W.

438.8628

CAS

49596-06-7

Similarity

N/A

ID: 135489

2,1,3-benzoxadiazol-1-ium-1-olate

$$$$ Data

M. F.

C6H4N2O2

Suppliers	Catalog Number
Sigma Aldrich	B5640 150622
Alfa Aesar	L10144

Database	Data ID
PubChem	68075

M. W.

136.10816

CAS

480-96-6

Similarity

N/A

ID: 135490

4-(pentyloxy)aniline

$$$$ Data

M. F.

C11H17NO

Suppliers	Catalog Number
Sigma Aldrich	222178

Database	Data ID
PubChem	94500

M. W.

179.25878

CAS

39905-50-5

Similarity

N/A

ID: 135491

goldcarbonitrile

$$$$ Data

M. F.

CAuN

Suppliers	Catalog Number
Sigma Aldrich	254088

Database	Data ID
PubChem	68172

M. W.

222.98395

CAS

506-65-0

Similarity

N/A

ID: 135492

(2Z)-4-methylpent-2-ene

$$$$ Data

M. F.

C6H12

Suppliers	Catalog Number
Sigma Aldrich	M67605

Database	Data ID
PubChem	5326159

M. W.

84.15948

CAS

691-38-3

Similarity

N/A

ID: 135493

1-[2-(cyclohex-3-en-1-yl)ethyl]-3,5,7,9,11,13,15-heptacyclopentylpentacyclo[9.5....

$$$$ Data

M. F.

C43H76O12Si8

Suppliers	Catalog Number
Sigma Aldrich	517542

Database	Data ID
PubChem	4452238

M. W.

1009.74034

CAS

307496-19-1

Similarity

N/A

ID: 135494

[(2S,3S)-3-propyloxiran-2-yl]methanol

$$$$ Data

M. F.

C6H12O2

Suppliers	Catalog Number
Sigma Aldrich	348627

Database	Data ID
PubChem	10313120

M. W.

116.15828

CAS

89321-71-1

Similarity

N/A

ID: 135495

dibromocalcium

$$$$ Data

M. F.

Br2Ca

Suppliers	Catalog Number
Sigma Aldrich	338885 413631

Database	Data ID
PubChem	24608

M. W.

199.886

CAS

7789-41-5

Similarity

N/A

ID: 135496

(phenyldiselanyl)benzene; diiodane

$$$$ Data

M. F.

C12H10I2Se2

Suppliers	Catalog Number
Sigma Aldrich	347310

Database	Data ID
PubChem	71309280

M. W.

565.93674

CAS

59411-08-4

Similarity

N/A

ID: 135497

({3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoyl}oxy)calcio 3-[(2R)-2,4-...

$$$$ Data

M. F.

C18H34CaN2O11

Suppliers	Catalog Number
Sigma Aldrich	259721

Database	Data ID
PubChem	16211719

M. W.

494.54736

CAS

305808-23-5

Similarity

N/A

ID: 135498

sodium (1-¹³C)acetate

$$$$ Data

M. F.

C2H3NaO2

Suppliers	Catalog Number
Sigma Aldrich	668656 279293 298042 (more...)

Database	Data ID
PubChem	23681129

M. W.

83.02644484

CAS

23424-28-4

Similarity

N/A

ID: 135499

1-cyanoprop-2-en-1-yl acetate

$$$$ Data

M. F.

C6H7NO2

Suppliers	Catalog Number
Sigma Aldrich	279625

Database	Data ID
PubChem	85891

M. W.

125.12528

CAS

15667-63-7

Similarity

N/A

ID: 135500

2-oxo-1,2-dihydropyridin-3-yl acetate

$$$$ Data

M. F.

C7H7NO3

Suppliers	Catalog Number
Sigma Aldrich	130842

Database	Data ID
PubChem	97266

M. W.

153.13538

CAS

61296-14-8

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