Chembase list of 866358 unique molecular structures

$$$$ Data

M. F.

Cl6Si2

Suppliers	Catalog Number
Sigma Aldrich	205184 52154

Database	Data ID
PubChem	83497

M. W.

268.889

CAS

13465-77-5

Similarity

N/A

ID: 149352

pyrrolidine-1-carbonyl chloride

$$$$ Data

M. F.

C5H8ClNO

Suppliers	Catalog Number
Sigma Aldrich	206350
Alfa Aesar	L13396

Database	Data ID
PubChem	70937

M. W.

133.57612

CAS

1192-63-8

Similarity

N/A

ID: 149353

chloro(propyl)magnesium

$$$$ Data

M. F.

C3H7ClMg

Suppliers	Catalog Number
Sigma Aldrich	224391 82362

Database	Data ID
PubChem	75225

M. W.

102.84568

CAS

2234-82-4

Similarity

N/A

ID: 149354

(4S)-4-benzyl-1,3-oxazolidin-2-one

$$$$ Data More

M. F.

C10H11NO2

Suppliers	Catalog Number
Sigma Aldrich	294640 13616
Alfa Aesar	A18236
TRC	B285825

Database	Data ID
PubChem	736225

M. W.

177.19984

CAS

90719-32-7

Similarity

N/A

ID: 149355

1-(chlorosulfanyl)-4-nitrobenzene

$$$$ Data

M. F.

C6H4ClNO2S

Suppliers	Catalog Number
Sigma Aldrich	296899

Database	Data ID
PubChem	4425599

M. W.

189.61946

CAS

937-32-6

Similarity

N/A

ID: 149356

1,5-dicyclohexyl-1H-imidazole

$$$$ Data

M. F.

C15H24N2

Suppliers	Catalog Number
Sigma Aldrich	316547

Database	Data ID
PubChem	719789

M. W.

232.36446

CAS

80964-44-9

Similarity

N/A

ID: 149357

4-(argentiooxy)pent-3-en-2-one

$$$$ Data

M. F.

C5H7AgO2

Suppliers	Catalog Number
Sigma Aldrich	323489

Database	Data ID
PubChem	71311408

M. W.

206.97608

CAS

15525-64-1

Similarity

N/A

ID: 149358

(1S,2S)-2-amino-3-methoxy-1-phenylpropan-1-ol

$$$$ Data

M. F.

C10H15NO2

Suppliers	Catalog Number
Sigma Aldrich	316520

Database	Data ID
PubChem	5324726

M. W.

181.2316

CAS

51594-34-4

Similarity

N/A

ID: 149359

potassium 2-methoxy-4-nitrobenzen-1-olate hydrate

$$$$ Data

M. F.

C7H8KNO5

Suppliers	Catalog Number
Sigma Aldrich	326836

Database	Data ID
PubChem	16212080

M. W.

225.24042

CAS

304675-72-7

Similarity

N/A

ID: 149360

2-methoxythiophene

$$$$ Data More

M. F.

C5H6OS

Suppliers	Catalog Number
Sigma Aldrich	331597
Alfa Aesar	A10455
Enamine	EN300-104954

Database	Data ID
PubChem	85610

M. W.

114.16554

CAS

16839-97-7

Similarity

N/A

ID: 149361

6-({bis[(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-5-oxooct-3-en-3-yl)oxy]erbio}oxy...

$$$$ Data

M. F.

C30H30ErF21O6

Suppliers	Catalog Number
Sigma Aldrich	332771

Database	Data ID
PubChem	71311409

M. W.

1052.7810672

CAS

17978-75-5

Similarity

N/A

ID: 149362

(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)me...

$$$$ Data

M. F.

C27H29ClN2O3

Suppliers	Catalog Number
Sigma Aldrich	336491 23762

Database	Data ID
PubChem	11784547

M. W.

464.98376

CAS

113216-88-9

Similarity

N/A

ID: 149363

amine hydrofluoride

$$$$ Data

M. F.

Suppliers	Catalog Number
Sigma Aldrich	40208 40292 338869 (more...)

Database	Data ID
PubChem	16211145

M. W.

33.0051032

CAS

12125-01-8

Similarity

N/A

ID: 149364

calcium disodium 2-({2-[bis(carboxylatomethyl)amino]ethyl}(carboxylatomethyl)ami...

$$$$ Data

M. F.

C10H14CaN2Na2O9

Suppliers	Catalog Number
Sigma Aldrich	340073 03630

Database	Data ID
PubChem	6096880

M. W.

392.2837

CAS

23411-34-9

Similarity

N/A

ID: 149365

{[bis(propan-2-yl)amino](chloro)phosphanyl}bis(propan-2-yl)amine

$$$$ Data

M. F.

C12H28ClN2P

Suppliers	Catalog Number
Sigma Aldrich	341347
Chemik	CHO0195

Database	Data ID
PubChem	2733425

M. W.

266.790881

CAS

56183-63-2

Similarity

N/A

ID: 149366

(2S)-2-methylbutanoyl (2S)-2-methylbutanoate

$$$$ Data

M. F.

C10H18O3

Suppliers	Catalog Number
Sigma Aldrich	348562

Database	Data ID
PubChem	11052348

M. W.

186.24812

CAS

84131-91-9

Similarity

N/A

ID: 149367

terbium(3+) ion hexahydrate trinitrate

$$$$ Data

M. F.

H12N3O15Tb

Suppliers	Catalog Number
Sigma Aldrich	217212

Database	Data ID
PubChem	202879

M. W.

453.03172

CAS

13451-19-9

Similarity

N/A

ID: 149368

methyl 4-nitrobutanoate

$$$$ Data

M. F.

C5H9NO4

Suppliers	Catalog Number
Sigma Aldrich	227846
TRC	N495810
Enamine	EN300-66820

Database	Data ID
PubChem	25604

M. W.

147.12926

CAS

13013-02-0

Similarity

N/A

ID: 149369

2-(ethylsulfanyl)ethan-1-amine hydrochloride

$$$$ Data

M. F.

C4H12ClNS

Suppliers	Catalog Number
Sigma Aldrich	120421

Database	Data ID
PubChem	3016870

M. W.

141.66278

CAS

54303-30-9

Similarity

N/A

ID: 149370

2-(methylsulfanyl)-4,5-dihydro-1H-imidazole hydroiodide

$$$$ Data

M. F.

C4H9IN2S

Suppliers	Catalog Number
Sigma Aldrich	158844
TRC	M330765
Enamine	EN300-65631

Database	Data ID
PubChem	12221228

M. W.

244.09713

CAS

5464-11-9

Similarity

N/A

ID: 149371

2-chloro-3-phenylprop-2-enal

$$$$ Data

M. F.

C9H7ClO

Suppliers	Catalog Number
Sigma Aldrich	161411

Database	Data ID
PubChem	5899053

M. W.

166.60428

CAS

18365-42-9

Similarity

N/A

ID: 149372

propan-2-yl 2-phenylacetate

$$$$ Data

M. F.

C11H14O2

Suppliers	Catalog Number
Sigma Aldrich	W295604
Alfa Aesar	L07385

Database	Data ID
PubChem	62553

M. W.

178.22766

CAS

4861-85-2

Similarity

N/A

ID: 149373

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

$$$$ Data

M. F.

C12H20O2

Suppliers	Catalog Number
Sigma Aldrich	W368903

Database	Data ID
PubChem	6435882

M. W.

196.286

CAS

61444-38-0

Similarity

N/A

ID: 149374

2,8-dichloroquinoline

$$$$ Data More

M. F.

C9H5Cl2N

Suppliers	Catalog Number
Sigma Aldrich	555614
Enamine	EN300-128589
Bide Pharmatech	BD68682

Database	Data ID
PubChem	676553

M. W.

198.0487

CAS

4470-83-1

Similarity

N/A

ID: 149375

[4-(dimethylamino)but-2-en-1-yl]dimethylamine

$$$$ Data

M. F.

C8H18N2

Suppliers	Catalog Number
Sigma Aldrich	518840 127094

Database	Data ID
PubChem	5365279

M. W.

142.24192

CAS

4559-79-9

Similarity

N/A

ID: 149376

(3,5-dinitrophenyl)methanol

$$$$ Data

M. F.

C7H6N2O5

Suppliers	Catalog Number
Sigma Aldrich	184144 42031
A&J Pharmtech	AJA-O5441

Database	Data ID
PubChem	116978

M. W.

198.13294

CAS

71022-43-0

Similarity

N/A

ID: 149377

bis(cyclopenta-2,4-dien-1-ide); dichloroniobiumbis(ylium)

$$$$

M. F.

C10H10Cl2Nb

Suppliers	Catalog Number
Sigma Aldrich	260924

Database

Data ID

M. W.

293.99878

CAS

12793-14-5

Similarity

N/A

ID: 149378

3-bromo-1,1-dimethoxypropane

$$$$ Data More

M. F.

C5H11BrO2

Suppliers	Catalog Number
Sigma Aldrich	272477
Alfa Aesar	L20150
Chemik	CHO0122

Database	Data ID
PubChem	118932

M. W.

183.04364

CAS

36255-44-4

Similarity

N/A

ID: 149379

(2S)-2-(methoxymethyl)pyrrolidine

$$$$ Data More

M. F.

C6H13NO

Suppliers	Catalog Number
Sigma Aldrich	277053 65090
Alfa Aesar	L09608
Bide Pharmatech	BD48224

Database	Data ID
PubChem	671217

M. W.

115.17352

CAS

63126-47-6

Similarity

N/A

ID: 149380

[4-(aminomethyl)phenyl]methanamine

$$$$ Data

M. F.

C8H12N2

Suppliers	Catalog Number
Sigma Aldrich	279633
Alfa Aesar	L02995
Bide Pharmatech	BD5361

Database	Data ID
PubChem	68315

M. W.

136.19428

CAS

539-48-0

Similarity

N/A

ID: 149381

(²H₁₂)pentane

$$$$ Data

M. F.

C5H12

Suppliers	Catalog Number
Sigma Aldrich	490482
Alfa Aesar	42340

Database	Data ID
PubChem	137286

M. W.

72.14878

CAS

2031-90-5

Similarity

N/A

ID: 149382

chloro[(4-chlorophenyl)methyl]zinc

$$$$ Data

M. F.

C7H6Cl2Zn

Suppliers	Catalog Number
Sigma Aldrich	497762
Alfa Aesar	H58532

Database	Data ID
PubChem	3451123

M. W.

226.40854

CAS

149923-10-4

Similarity

N/A

ID: 149383

iodo(3-methylphenyl)zinc

$$$$ Data

M. F.

C7H7IZn

Suppliers	Catalog Number
Sigma Aldrich	498947
Alfa Aesar	H58431

Database	Data ID
PubChem	3614645

M. W.

283.41495

CAS

312693-24-6

Similarity

N/A

ID: 149384

λ⁵-bismuthio(3+) ion trialumanoylolate

$$$$ Data

M. F.

Al3BiH3O6

Suppliers	Catalog Number
Sigma Aldrich	510289

Database	Data ID
PubChem	21863082

M. W.

388.945234

CAS

308796-32-9

Similarity

N/A

ID: 149385

dimethyl(2-phenylethyl)amine

$$$$ Data

M. F.

C10H15N

Suppliers	Catalog Number
Sigma Aldrich	523801

Database	Data ID
PubChem	25125

M. W.

149.2328

CAS

1126-71-2

Similarity

N/A

ID: 149386

3-[1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxy-2H-chromen-2-one

$$$$ Data

M. F.

C19H15ClO4

Suppliers	Catalog Number
Sigma Aldrich	A5925 189219 45402
TRC	C745000

Database	Data ID
PubChem	54682651

M. W.

342.773

CAS

81-82-3

Similarity

N/A

ID: 149387

N-ethyl-2,4-dinitroaniline

$$$$ Data

M. F.

C8H9N3O4

Suppliers	Catalog Number
Sigma Aldrich	194042

Database	Data ID
PubChem	77454

M. W.

211.17476

CAS

3846-50-2

Similarity

N/A

ID: 149388

dichloropalladium diamine

$$$$ Data

M. F.

Cl2H6N2Pd

Suppliers	Catalog Number
Sigma Aldrich	203955

Database	Data ID
PubChem	61732

M. W.

211.38704

CAS

13782-33-7

Similarity

N/A

ID: 149389

yttrium(3+) ion tetrahydrate trinitrate

$$$$ Data

M. F.

H8N3O13Y

Suppliers	Catalog Number
Sigma Aldrich	331309 217239

Database	Data ID
PubChem	16211569

M. W.

346.98167

CAS

13773-69-8

Similarity

N/A

ID: 149390

4-(heptyloxy)phenol

$$$$ Data

M. F.

C13H20O2

Suppliers	Catalog Number
Sigma Aldrich	222070

Database	Data ID
PubChem	25641

M. W.

208.2967

CAS

13037-86-0

Similarity

N/A

ID: 149391

(1S,2S,5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol

$$$$ Data

M. F.

C10H16O

Suppliers	Catalog Number
Sigma Aldrich	247065 94879

Database	Data ID
PubChem	87839

M. W.

152.23344

CAS

18881-04-4

Similarity

N/A

ID: 149392

2-benzoyl-5-methylaniline

$$$$ Data

M. F.

C14H13NO

Suppliers	Catalog Number
Sigma Aldrich	248231

Database	Data ID
PubChem	78651

M. W.

211.25912

CAS

4937-62-6

Similarity

N/A

ID: 149393

tetraethoxytitanium

$$$$ Data

M. F.

C8H20O4Ti

Suppliers	Catalog Number
Sigma Aldrich	244759 86710 86712

Database	Data ID
PubChem	2724286

M. W.

228.109

CAS

3087-36-3

Similarity

N/A

ID: 149394

chlorotris(propan-2-yloxy)titanium

$$$$

M. F.

C9H21ClO3Ti

Suppliers	Catalog Number
Sigma Aldrich	250627 252670

Database

Data ID

M. W.

260.58124

CAS

20717-86-6

Similarity

N/A

ID: 149395

2-{[(2-ethylhexyl)oxy]methyl}oxirane

$$$$ Data

M. F.

C11H22O2

Suppliers	Catalog Number
Sigma Aldrich	251747

Database	Data ID
PubChem	17162

M. W.

186.29118

CAS

2461-15-6

Similarity

N/A

ID: 149396

1-methoxy-3-nitrobenzene

$$$$ Data

M. F.

C7H7NO3

Suppliers	Catalog Number
Sigma Aldrich	255114 36909

Database	Data ID
PubChem	11140

M. W.

153.13538

CAS

555-03-3

Similarity

N/A

ID: 149397

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

$$$$ Data

M. F.

C14H14O2

Suppliers	Catalog Number
Sigma Aldrich	256269 53947
Alfa Aesar	L14082

Database	Data ID
PubChem	853020

M. W.

214.25976

CAS

2325-10-2

Similarity

N/A

ID: 149398

2,5-dioxopyrrolidin-1-yl 2-(trimethylsilyl)ethyl carbonate

$$$$ Data

M. F.

C10H17NO5Si

Suppliers	Catalog Number
Sigma Aldrich	530816

Database	Data ID
PubChem	5018386

M. W.

259.33118

CAS

78269-85-9

Similarity

N/A

ID: 149399

(3R)-1-(4-methylbenzenesulfonyl)pyrrolidin-3-ol

$$$$ Data

M. F.

C11H15NO3S

Suppliers	Catalog Number
Sigma Aldrich	532150

Database	Data ID
PubChem	16216944

M. W.

241.3067

CAS

133034-00-1

Similarity

N/A

ID: 149400

(2S)-butan-2-yl 4-methylbenzene-1-sulfonate

$$$$ Data

M. F.

C11H16O3S

Suppliers	Catalog Number
Sigma Aldrich	536229

Database	Data ID
PubChem	11075166

M. W.

228.30794

CAS

50896-54-3

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