Chembase list of 866358 unique molecular structures

$$$$ Data

M. F.

C12H12O4

Suppliers	Catalog Number
Sigma Aldrich	316407
InterBioScreen	STOCK1N-15569

Database	Data ID
PubChem	77966

M. W.

220.22128

CAS

4281-40-7

Similarity

N/A

ID: 150302

potassium tris(3-methylbutan-2-yl)boranuide

$$$$ Data

M. F.

C15H33BK

Suppliers	Catalog Number
Sigma Aldrich	220779

Database	Data ID
PubChem	23676661

M. W.

263.33182

CAS

67966-25-0

Similarity

N/A

ID: 150303

methanidylidyneoxidanium tris(triphenylphosphane) λ²-ruthenium

$$$$ Data

M. F.

C55H45OP3Ru

Suppliers	Catalog Number
Sigma Aldrich	335002

Database	Data ID
PubChem	10170051

M. W.

915.936483

CAS

25360-32-1

Similarity

N/A

ID: 150304

λ¹-rhodium(1+) ion [4-(diphenylphosphanyl)butyl]diphenylphosphane bi...

$$$$ Data

M. F.

C35H36BF4P2Rh

Suppliers	Catalog Number
Sigma Aldrich	341126

Database	Data ID
PubChem	10996123

M. W.

708.3179748

CAS

82499-43-2

Similarity

N/A

ID: 150305

(ethylsulfanyl)sodium

$$$$ Data

M. F.

C2H5NaS

Suppliers	Catalog Number
Sigma Aldrich	359297 71208

Database	Data ID
PubChem	4459711

M. W.

84.11587

CAS

811-51-8

Similarity

N/A

ID: 150306

N-benzylhydroxylamine hydrochloride

$$$$ Data More

M. F.

C7H10ClNO

Suppliers	Catalog Number
Sigma Aldrich	365181 13454
Enamine	EN300-123434
Bide Pharmatech	BD143490

Database	Data ID
PubChem	11332622

M. W.

159.6134

CAS

29601-98-7

Similarity

N/A

ID: 150307

trimethyl(phenyl)stannane

$$$$ Data

M. F.

C9H14Sn

Suppliers	Catalog Number
Sigma Aldrich	366331

Database	Data ID
PubChem	123095

M. W.

240.90846

CAS

934-56-5

Similarity

N/A

ID: 150308

O-(tert-butyldimethylsilyl)hydroxylamine

$$$$ Data

M. F.

C6H17NOSi

Suppliers	Catalog Number
Sigma Aldrich	367478 19913
Alfa Aesar	B21001

Database	Data ID
PubChem	4691350

M. W.

147.29078

CAS

41879-39-4

Similarity

N/A

ID: 150309

3-methoxypropanoic acid

$$$$ Data

M. F.

C4H8O3

Suppliers	Catalog Number
Sigma Aldrich	374547 65299
Enamine	EN300-64536
Bide Pharmatech	BD87833

Database	Data ID
PubChem	134442

M. W.

104.10452

CAS

2544-06-1

Similarity

N/A

ID: 150310

2-(1H-indol-2-yl)aniline

$$$$ Data

M. F.

C14H12N2

Suppliers	Catalog Number
Sigma Aldrich	376868

Database	Data ID
PubChem	735966

M. W.

208.25848

CAS

32566-01-1

Similarity

N/A

ID: 150311

4,5-dibromo-2,7-di-tert-butyl-9,9-dimethyl-9H-xanthene

$$$$ Data

M. F.

C23H28Br2O

Suppliers	Catalog Number
Sigma Aldrich	379123

Database	Data ID
PubChem	4221248

M. W.

480.27582

CAS

130525-43-8

Similarity

N/A

ID: 150312

bis(dioxo-1,3-dioxa-2-ferracyclopentan-2-yl) oxalate hexahydrate

$$$$ Data

M. F.

C6H12Fe2O18

Suppliers	Catalog Number
Sigma Aldrich	381446

Database	Data ID
PubChem	71311460

M. W.

483.83868

CAS

166897-40-1

Similarity

N/A

ID: 150313

(dipropoxymethyl)dimethylamine

$$$$ Data

M. F.

C9H21NO2

Suppliers	Catalog Number
Sigma Aldrich	178527 394998 40283
Alfa Aesar	L00643

Database	Data ID
PubChem	80105

M. W.

175.26854

CAS

6006-65-1

Similarity

N/A

ID: 150314

(1,2-¹³C₂)acetyl chloride

$$$$ Data

M. F.

C2H3ClO

Suppliers	Catalog Number
Sigma Aldrich	293164

Database	Data ID
PubChem	12214087

M. W.

80.48292968

CAS

89186-79-8

Similarity

N/A

ID: 150315

3,9-diethenyl-2,4,8,10-tetraoxaspiro[5.5]undecane

$$$$ Data

M. F.

C11H16O4

Suppliers	Catalog Number
Sigma Aldrich	191523

Database	Data ID
PubChem	66218

M. W.

212.24234

CAS

78-19-3

Similarity

N/A

ID: 150316

(1s,5s)-9-ethylbicyclo[3.3.1]nonan-9-ol

$$$$ Data

M. F.

C11H20O

Suppliers	Catalog Number
Sigma Aldrich	193895

Database	Data ID
PubChem	89551

M. W.

168.2759

CAS

21915-33-3

Similarity

N/A

ID: 150317

5H,6H,7H,8H,9H-cyclohepta[b]pyridine

$$$$ Data

M. F.

C10H13N

Suppliers	Catalog Number
Sigma Aldrich	197513

Database	Data ID
PubChem	81616

M. W.

147.21692

CAS

7197-96-8

Similarity

N/A

ID: 150318

5,5-diphenyl-2-sulfanylideneimidazolidin-4-one

$$$$ Data

M. F.

C15H12N2OS

Suppliers	Catalog Number
Sigma Aldrich	D214256

Database	Data ID
PubChem	854150

M. W.

268.33358

CAS

21083-47-6

Similarity

N/A

ID: 150319

1,8-bis(bromomethyl)naphthalene

$$$$ Data

M. F.

C12H10Br2

Suppliers	Catalog Number
Sigma Aldrich	246921
A&J Pharmtech	AJA-O10426

Database	Data ID
PubChem	291208

M. W.

314.0158

CAS

2025-95-8

Similarity

N/A

ID: 150320

1,6,6,7,8,8-hexamethyl-1H,3H,4H,6H,7H,8H-indeno[5,6-c]pyran

$$$$ Data

M. F.

C18H26O

Suppliers	Catalog Number
Sigma Aldrich	W520608

Database	Data ID
PubChem	53393473

M. W.

258.39844

CAS

1222-05-5

Similarity

N/A

ID: 150321

4,5,9,10,14,15,19,20-octaethyl-21,23,24,25-tetraaza-22-zincahexacyclo[9.9.3.1

$$$$ Data

M. F.

C36H54N4Zn

Suppliers	Catalog Number
Sigma Aldrich	258423

Database	Data ID
PubChem	71311461

M. W.

608.22076

CAS

17632-18-7

Similarity

N/A

ID: 150322

[(4-ethoxyphenyl)methyl]triphenylphosphanium bromide

$$$$ Data

M. F.

C27H26BrOP

Suppliers	Catalog Number
Sigma Aldrich	266485

Database	Data ID
PubChem	2724470

M. W.

477.372501

CAS

82105-88-2

Similarity

N/A

ID: 150323

sodium (1-¹³C)propanoate

$$$$ Data

M. F.

C3H5NaO2

Suppliers	Catalog Number
Sigma Aldrich	279455

Database	Data ID
PubChem	23666808

M. W.

97.05302484

CAS

62601-06-3

Similarity

N/A

ID: 150324

1-(²H₅)phenyl(²H₃)ethan-1-one

$$$$ Data

M. F.

C8H8O

Suppliers	Catalog Number
Sigma Aldrich	296732

Database	Data ID
PubChem	2724856

M. W.

120.14852

CAS

19547-00-3

Similarity

N/A

ID: 150325

hexyldimethylamine

$$$$ Data

M. F.

C8H19N

Suppliers	Catalog Number
Sigma Aldrich	308102 40660
Alfa Aesar	A17364

Database	Data ID
PubChem	78090

M. W.

129.24316

CAS

4385-04-0

Similarity

N/A

ID: 150326

1-(6-methylnaphthalen-2-yl)ethan-1-one

$$$$ Data

M. F.

C13H12O

Suppliers	Catalog Number
Sigma Aldrich	297909

Database	Data ID
PubChem	598085

M. W.

184.23378

CAS

24875-94-3

Similarity

N/A

ID: 150327

[(2S)-2-methyloxiran-2-yl]methyl 4-nitrobenzoate

$$$$ Data

M. F.

C11H11NO5

Suppliers	Catalog Number
Sigma Aldrich	305766

Database	Data ID
PubChem	147239

M. W.

237.20874

CAS

118200-96-7

Similarity

N/A

ID: 150328

3-(diethylboranyl)pyridine

$$$$ Data

M. F.

C9H14BN

Suppliers	Catalog Number
Sigma Aldrich	316369
A&J Pharmtech	AJA-O8232 AJA-O3128

Database	Data ID
PubChem	642851

M. W.

147.02516

CAS

89878-14-8

Similarity

N/A

ID: 150329

bis(acetyloxy)erbio acetate tetrahydrate

$$$$ Data

M. F.

C6H17ErO10

Suppliers	Catalog Number
Sigma Aldrich	325570

Database	Data ID
PubChem	71311462

M. W.

416.45218

CAS

207234-04-6

Similarity

N/A

ID: 150330

1,3-dioxa-2-platinacyclopentane-4,5-dione bis(triethylphosphane) hydrate

$$$$ Data

M. F.

C14H32O5P2Pt

Suppliers	Catalog Number
Sigma Aldrich	331422

Database	Data ID
PubChem	71311463

M. W.

537.426402

CAS

207596-31-4

Similarity

N/A

ID: 150331

λ¹-rhodium(1+) ion bicyclo[2.2.1]hepta-2,5-diene tris(dimethyl(pheny...

$$$$ Data

M. F.

C31H41F6P4Rh

Suppliers	Catalog Number
Sigma Aldrich	337501

Database	Data ID
PubChem	16212149

M. W.

754.4482032

CAS

32761-50-5

Similarity

N/A

ID: 150332

2,5-dioxopyrrolidin-1-yl 2,2,2-trichloroethyl carbonate

$$$$ Data

M. F.

C7H6Cl3NO5

Suppliers	Catalog Number
Sigma Aldrich	341096
Alfa Aesar	H54616
Bide Pharmatech	BD235215

Database	Data ID
PubChem	4192178

M. W.

290.48524

CAS

66065-85-8

Similarity

N/A

ID: 150333

sulfanylidene

$$$$ Data

M. F.

Suppliers	Catalog Number
Sigma Aldrich	344621 213292 414980 (more...)

Database	Data ID
PubChem	5362487

M. W.

32.065

CAS

7704-34-9

Similarity

N/A

ID: 150334

propyl 2-methylpropanoate

$$$$ Data

M. F.

C7H14O2

Suppliers	Catalog Number
Sigma Aldrich	W293601

Database	Data ID
PubChem	12571

M. W.

130.18486

CAS

644-49-5

Similarity

N/A

ID: 150335

2-(butan-2-yl)-1,3-thiazole

$$$$ Data

M. F.

C7H11NS

Suppliers	Catalog Number
Sigma Aldrich	W337218
Alfa Aesar	A13483
Bide Pharmatech	BD78618

Database	Data ID
PubChem	519539

M. W.

141.23394

CAS

18277-27-5

Similarity

N/A

ID: 150336

2-methylbutyl 3-methylbutanoate

$$$$ Data

M. F.

C10H20O2

Suppliers	Catalog Number
Sigma Aldrich	W350613 W350605

Database	Data ID
PubChem	62445

M. W.

172.2646

CAS

2445-77-4

Similarity

N/A

ID: 150337

(3Z)-hex-3-en-1-yl propanoate

$$$$ Data

M. F.

C9H16O2

Suppliers	Catalog Number
Sigma Aldrich	W393304
Bide Pharmatech	BD121630

Database	Data ID
PubChem	5365049

M. W.

156.22214

CAS

33467-74-2

Similarity

N/A

ID: 150338

(3Z)-hex-3-en-1-yl 2-hydroxybenzoate

$$$$ Data

M. F.

C13H16O3

Suppliers	Catalog Number
Sigma Aldrich	W509876

Database	Data ID
PubChem	5371102

M. W.

220.26434

CAS

65405-77-8

Similarity

N/A

ID: 150339

chloro(methyl)diphenylsilane

$$$$ Data

M. F.

C13H13ClSi

Suppliers	Catalog Number
Sigma Aldrich	104760 43120
Alfa Aesar	L04162
Bide Pharmatech	BD120823

Database	Data ID
PubChem	67349

M. W.

232.78082

CAS

144-79-6

Similarity

N/A

ID: 150340

1-methoxynaphthalene-2-carboxylic acid

$$$$ Data

M. F.

C12H10O3

Suppliers	Catalog Number
Sigma Aldrich	529133

Database	Data ID
PubChem	608722

M. W.

202.206

CAS

883-21-6

Similarity

N/A

ID: 150341

(4R)-2,6-dioxo-1,3-diazinane-4-carboxylic acid

$$$$ Data

M. F.

C5H6N2O4

Suppliers	Catalog Number
Sigma Aldrich	537306

Database	Data ID
PubChem	1149667

M. W.

158.11214

CAS

5988-53-4

Similarity

N/A

ID: 150342

2,4-bis(acetyloxy)phenyl acetate

$$$$ Data

M. F.

C12H12O6

Suppliers	Catalog Number
Sigma Aldrich	132039
Alfa Aesar	B24208

Database	Data ID
PubChem	69169

M. W.

252.22008

CAS

613-03-6

Similarity

N/A

ID: 150343

2-(4-tert-butylphenoxymethyl)oxirane

$$$$ Data

M. F.

C13H18O2

Suppliers	Catalog Number
Sigma Aldrich	148059

Database	Data ID
PubChem	18360

M. W.

206.28082

CAS

3101-60-8

Similarity

N/A

ID: 150344

1,1-diphenylethan-1-ol

$$$$ Data More

M. F.

C14H14O

Suppliers	Catalog Number
Sigma Aldrich	152145
Alfa Aesar	B22376
Chemik	CHB63029

Database	Data ID
PubChem	69031

M. W.

198.26036

CAS

599-67-7

Similarity

N/A

ID: 150345

ethyl 2-formylcyclopropane-1-carboxylate

$$$$ Data

M. F.

C7H10O3

Suppliers	Catalog Number
Sigma Aldrich	157279

Database	Data ID
PubChem	89334

M. W.

142.1525

CAS

20417-61-2

Similarity

N/A

ID: 150346

1-phenylheptan-1-one

$$$$ Data

M. F.

C13H18O

Suppliers	Catalog Number
Sigma Aldrich	159913
Alfa Aesar	A10491
Bide Pharmatech	BD133061

Database	Data ID
PubChem	74282

M. W.

190.28142

CAS

1671-75-6

Similarity

N/A

ID: 150347

(4-chlorophenyl)(phenyl)methanamine hydrochloride

$$$$ Data

M. F.

C13H13Cl2N

Suppliers	Catalog Number
Sigma Aldrich	C24450
Enamine	EN300-35550

Database	Data ID
PubChem	16219096

M. W.

254.15502

CAS

28022-43-7

Similarity

N/A

ID: 150348

3-chloropropane-1-thiol

$$$$ Data

M. F.

C3H7ClS

Suppliers	Catalog Number
Sigma Aldrich	C68601

Database	Data ID
PubChem	87134

M. W.

110.60568

CAS

17481-19-5

Similarity

N/A

ID: 150349

2,4,4-trimethyl-4,5-dihydro-1,3-oxazole

$$$$ Data

M. F.

C6H11NO

Suppliers	Catalog Number
Sigma Aldrich	178748
Bide Pharmatech	BD66029

Database	Data ID
PubChem	74496

M. W.

113.15764

CAS

1772-43-6

Similarity

N/A

ID: 150350

methyl 2-chloro-3-oxobutanoate

$$$$ Data

M. F.

C5H7ClO3

Suppliers	Catalog Number
Sigma Aldrich	183911

Database	Data ID
PubChem	107332

M. W.

150.56028

CAS

4755-81-1

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