Chembase list of 866358 unique molecular structures

gadolinium(3+) ion tritrifluoromethanesulfonate

$$$$ Data

M. F.

C3F9GdO9S3

Suppliers	Catalog Number
Sigma Aldrich	425176
Alfa Aesar	40306

Database	Data ID
PubChem	11114694

M. W.

604.4573288

CAS

52093-29-5

Similarity

N/A

ID: 151302

bromo(prop-1-yn-1-yl)magnesium

$$$$ Data

M. F.

C3H3BrMg

Suppliers	Catalog Number
Sigma Aldrich	429007

Database	Data ID
PubChem	3608069

M. W.

143.26492

CAS

16466-97-0

Similarity

N/A

ID: 151303

1-methyl-3-(3-methylphenyl)benzene

$$$$ Data

M. F.

C14H14

Suppliers	Catalog Number
Sigma Aldrich	D151009
A&J Pharmtech	AJA-O3831

Database	Data ID
PubChem	11931

M. W.

182.26096

CAS

612-75-9

Similarity

N/A

ID: 151304

(3S)-3-aminooxolan-2-one hydrobromide

$$$$ Data

M. F.

C4H8BrNO2

Suppliers	Catalog Number
Sigma Aldrich	471429 07252
Alfa Aesar	B23148
InterBioScreen	STOCK1N-19661

Database	Data ID
PubChem	16213138

M. W.

182.01582

CAS

15295-77-9

Similarity

N/A

ID: 151305

1,5,5-trimethylimidazolidine-2,4-dione

$$$$ Data

M. F.

C6H10N2O2

Suppliers	Catalog Number
Sigma Aldrich	479403
Alfa Aesar	B24188
A&J Pharmtech	AJA-O10981

Database	Data ID
PubChem	81295

M. W.

142.1558

CAS

6851-81-6

Similarity

N/A

ID: 151306

methyl(phenyl)silane

$$$$ Data

M. F.

C7H10Si

Suppliers	Catalog Number
Sigma Aldrich	483176 68741

Database	Data ID
PubChem	6327655

M. W.

122.2398

CAS

766-08-5

Similarity

N/A

ID: 151307

(4-chlorophenyl)(cyclopropyl)methanone

$$$$ Data

M. F.

C10H9ClO

Suppliers	Catalog Number
Sigma Aldrich	C64207
Alfa Aesar	B22766

Database	Data ID
PubChem	81148

M. W.

180.63086

CAS

6640-25-1

Similarity

N/A

ID: 151308

hex-5-en-2-one

$$$$ Data

M. F.

C6H10O

Suppliers	Catalog Number
Sigma Aldrich	H13001
Alfa Aesar	B22505

Database	Data ID
PubChem	7989

M. W.

98.143

CAS

109-49-9

Similarity

N/A

ID: 151309

3-oxobutan-2-yl butanoate

$$$$ Data

M. F.

C8H14O3

Suppliers	Catalog Number
Sigma Aldrich	W333204

Database	Data ID
PubChem	529253

M. W.

158.19496

CAS

84642-61-5

Similarity

N/A

ID: 151310

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

$$$$ Data

M. F.

C14H18O2

Suppliers	Catalog Number
Sigma Aldrich	W363308

Database	Data ID
PubChem	5367698

M. W.

218.29152

CAS

42436-07-7

Similarity

N/A

ID: 151311

[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-sulfanyloxan-2-yl]methyl acetate

$$$$ Data

M. F.

C14H20O9S

Suppliers	Catalog Number
Sigma Aldrich	104477

Database	Data ID
PubChem	88293

M. W.

364.3682

CAS

19879-84-6

Similarity

N/A

ID: 151312

bis(2,2,6,6-tetramethylpiperidin-1-yl)zinc

$$$$ Data

M. F.

C18H36N2Zn

Suppliers	Catalog Number
Sigma Aldrich	697486

Database	Data ID
PubChem	15392687

M. W.

345.87184

CAS

Similarity

N/A

ID: 151313

N-(ethoxymethyl)-N-methylaniline

$$$$ Data

M. F.

C10H15NO

Suppliers	Catalog Number
Sigma Aldrich	366218

Database	Data ID
PubChem	3393781

M. W.

165.2322

CAS

207291-40-5

Similarity

N/A

ID: 151314

3-ethyl-2-[7-(3-ethyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trien-1...

$$$$ Data

M. F.

C25H25IN2S2

Suppliers	Catalog Number
Sigma Aldrich	381306

Database	Data ID
PubChem	5702699

M. W.

544.51387

CAS

3071-70-3

Similarity

N/A

ID: 151315

2-methyl-5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium

$$$$ Data

M. F.

C17H17NO4S

Suppliers	Catalog Number
Sigma Aldrich	386081

Database	Data ID
PubChem	105286

M. W.

331.38618

CAS

66142-15-2

Similarity

N/A

ID: 151316

2-methyl-4-oxo-4-phenylbutanoic acid

$$$$ Data

M. F.

C11H12O3

Suppliers	Catalog Number
Sigma Aldrich	392294

Database	Data ID
PubChem	74492

M. W.

192.21118

CAS

1771-65-9

Similarity

N/A

ID: 151317

3-bromo-3-methyloxolan-2-one

$$$$ Data

M. F.

C5H7BrO2

Suppliers	Catalog Number
Sigma Aldrich	393568

Database	Data ID
PubChem	99840

M. W.

179.01188

CAS

33693-67-3

Similarity

N/A

ID: 151318

trichloroosmium

$$$$ Data

M. F.

Cl3Os

Suppliers	Catalog Number
Sigma Aldrich	398594

Database	Data ID
PubChem	83468

M. W.

296.589

CAS

13444-93-4

Similarity

N/A

ID: 151319

difluoroiron

$$$$ Data

M. F.

F2Fe

Suppliers	Catalog Number
Sigma Aldrich	399841

Database	Data ID
PubChem	522690

M. W.

93.8418064

CAS

7789-28-8

Similarity

N/A

ID: 151320

cadmium(2+) ion dioxotungstenbis(olate)

$$$$ Data

M. F.

CdO4W

Suppliers	Catalog Number
Sigma Aldrich	401129

Database	Data ID
PubChem	21888642

M. W.

360.2486

CAS

7790-85-4

Similarity

N/A

ID: 151321

[(1S,2R)-2-(benzylamino)cyclohexyl]methanol

$$$$ Data

M. F.

C14H21NO

Suppliers	Catalog Number
Sigma Aldrich	405086
Alfa Aesar	L11749

Database	Data ID
PubChem	853690

M. W.

219.32264

CAS

71581-93-6

Similarity

N/A

ID: 151322

3-hydroxy-2,2-bis[(prop-2-enoyloxy)methyl]propyl octadecanoate

$$$$ Data

M. F.

C29H50O7

Suppliers	Catalog Number
Sigma Aldrich	407526

Database	Data ID
PubChem	4145213

M. W.

510.7031

CAS

92092-01-8

Similarity

N/A

ID: 151323

{4-[(ethenyloxy)methyl]cyclohexyl}methanol

$$$$ Data

M. F.

C10H18O2

Suppliers	Catalog Number
Sigma Aldrich	409952

Database	Data ID
PubChem	163934

M. W.

170.24872

CAS

114651-37-5

Similarity

N/A

ID: 151324

cyclopenta-2,4-dien-1-ide; trichlorohafniumylium

$$$$

M. F.

C5H5Cl3Hf

Suppliers	Catalog Number
Sigma Aldrich	484369

Database

Data ID

M. W.

349.9422

CAS

61906-04-5

Similarity

N/A

ID: 151325

(acetyloxy)triphenylbismuthanyl acetate

$$$$ Data

M. F.

C22H21BiO4

Suppliers	Catalog Number
Sigma Aldrich	485721

Database	Data ID
PubChem	16684857

M. W.

558.38014

CAS

7239-60-3

Similarity

N/A

ID: 151326

(2R)-2-amino-3-phenyl(3-¹³C)propanoic acid

$$$$ Data

M. F.

C9H11NO2

Suppliers	Catalog Number
Sigma Aldrich	490121

Database	Data ID
PubChem	13000972

M. W.

166.18179484

CAS

136056-02-5

Similarity

N/A

ID: 151327

2-amino(2-¹³C)butanedioic acid

$$$$ Data

M. F.

C4H7NO4

Suppliers	Catalog Number
Sigma Aldrich	492353

Database	Data ID
PubChem	12598255

M. W.

135.08874374

CAS

98532-13-9

Similarity

N/A

ID: 151328

3-phenoxypropanenitrile

$$$$ Data

M. F.

C9H9NO

Suppliers	Catalog Number
Sigma Aldrich	493473

Database	Data ID
PubChem	76456

M. W.

147.17386

CAS

3055-86-5

Similarity

N/A

ID: 151329

(4R)-4-(1H-indol-3-ylmethyl)-1,3-oxazolidin-2-one

$$$$ Data

M. F.

C12H12N2O2

Suppliers	Catalog Number
Sigma Aldrich	496030
Alfa Aesar	H51075
A&J Pharmtech	AJA-O3807

Database	Data ID
PubChem	16213659

M. W.

216.23588

CAS

157636-81-2

Similarity

N/A

ID: 151330

(2-ethylphenyl)(iodo)zinc

$$$$ Data

M. F.

C8H9IZn

Suppliers	Catalog Number
Sigma Aldrich	498564

Database	Data ID
PubChem	3414517

M. W.

297.44153

CAS

282727-19-9

Similarity

N/A

ID: 151331

(2S,4S,5R)-1-benzyl-5-ethenyl-2-[(R)-(prop-2-en-1-yloxy)(quinolin-4-yl)methyl]-1...

$$$$ Data

M. F.

C29H33BrN2O

Suppliers	Catalog Number
Sigma Aldrich	514276

Database	Data ID
PubChem	16213750

M. W.

505.48912

CAS

158195-40-5

Similarity

N/A

ID: 151332

4-{4-[2,6-bis(pyridin-2-yl)pyridin-4-yl]phenyl}-2,6-bis(pyridin-2-yl)pyridine

$$$$ Data

M. F.

C36H24N6

Suppliers	Catalog Number
Sigma Aldrich	516902

Database	Data ID
PubChem	5103711

M. W.

540.61596

CAS

146406-75-9

Similarity

N/A

ID: 151333

piperidine-1-carbonyl chloride

$$$$ Data

M. F.

C6H10ClNO

Suppliers	Catalog Number
Sigma Aldrich	518522

Database	Data ID
PubChem	242085

M. W.

147.6027

CAS

13939-69-0

Similarity

N/A

ID: 151334

4-({dibutyl[(4-oxopent-2-en-2-yl)oxy]stannyl}oxy)pent-3-en-2-one

$$$$ Data

M. F.

C18H32O4Sn

Suppliers	Catalog Number
Sigma Aldrich	520586

Database	Data ID
PubChem	16702417

M. W.

431.14528

CAS

22673-19-4

Similarity

N/A

ID: 151335

2,3-dibromo-1,4-dihydronaphthalene-1,4-dione

$$$$ Data

M. F.

C10H4Br2O2

Suppliers	Catalog Number
Sigma Aldrich	523429

Database	Data ID
PubChem	83259

M. W.

315.94556

CAS

13243-65-7

Similarity

N/A

ID: 151336

2,4,6-tri-tert-butyl-N-methylaniline

$$$$ Data

M. F.

C19H33N

Suppliers	Catalog Number
Sigma Aldrich	390992

Database	Data ID
PubChem	1556924

M. W.

275.47202

CAS

4566-64-7

Similarity

N/A

ID: 151337

tripotassium hexanitroiridiumtriuide

$$$$ Data

M. F.

IrK3N6O12

Suppliers	Catalog Number
Sigma Aldrich	398527
Alfa Aesar	10528

Database	Data ID
PubChem	71311510

M. W.

585.5449

CAS

38930-18-6

Similarity

N/A

ID: 151338

(ethenyloxy)cyclohexane

$$$$ Data

M. F.

C8H14O

Suppliers	Catalog Number
Sigma Aldrich	409936
Bide Pharmatech	BD122773

Database	Data ID
PubChem	75129

M. W.

126.19616

CAS

2182-55-0

Similarity

N/A

ID: 151339

2-hydroxy-3-[4-(2-{4-[2-hydroxy-3-(prop-2-enoyloxy)propoxy]phenyl}propan-2-yl)ph...

$$$$ Data

M. F.

C27H32O8

Suppliers	Catalog Number
Sigma Aldrich	411167

Database	Data ID
PubChem	92212

M. W.

484.53818

CAS

4687-94-9

Similarity

N/A

ID: 151340

2,6-diamino(3,3,4,4,5,5,6,6-²H₈)hexanoic acid dihydrochlor...

$$$$ Data

M. F.

C6H16Cl2N2O2

Suppliers	Catalog Number
Sigma Aldrich	489026

Database	Data ID
PubChem	16213425

M. W.

219.10944

CAS

284664-87-5

Similarity

N/A

ID: 151341

1-(²H₅)ethyl-3-(²H₃)methyl(²

$$$$ Data

M. F.

C6H11ClN2

Suppliers	Catalog Number
Sigma Aldrich	491225

Database	Data ID
PubChem	16213510

M. W.

146.61794

CAS

160203-52-1

Similarity

N/A

ID: 151342

trichloro(1-¹³C)acetic acid

$$$$ Data

M. F.

C2HCl3O2

Suppliers	Catalog Number
Sigma Aldrich	493457

Database	Data ID
PubChem	14932067

M. W.

164.37979484

CAS

173470-69-4

Similarity

N/A

ID: 151343

$$$$ Data

M. F.

C30H26NO5

Suppliers	Catalog Number
Sigma Aldrich	497290

Database	Data ID
PubChem	18316982

M. W.

480.53114

CAS

Similarity

N/A

ID: 151344

bromo(2-ethylbutyl)zinc

$$$$ Data

M. F.

C6H13BrZn

Suppliers	Catalog Number
Sigma Aldrich	498548

Database	Data ID
PubChem	4582573

M. W.

230.45142

CAS

312693-02-0

Similarity

N/A

ID: 151346

4-(octyloxy)aniline

$$$$ Data

M. F.

C14H23NO

Suppliers	Catalog Number
Sigma Aldrich	514217

Database	Data ID
PubChem	123490

M. W.

221.33852

CAS

39905-45-8

Similarity

N/A

ID: 151347

3-(trifluoromethyl)phenyl chloroformate

$$$$ Data

M. F.

C8H4ClF3O2

Suppliers	Catalog Number
Sigma Aldrich	518506

Database	Data ID
PubChem	5057425

M. W.

224.5643696

CAS

95668-29-4

Similarity

N/A

ID: 151348

(²H₅)pyridin-1-ium-1-olate

$$$$ Data

M. F.

C5H5NO

Suppliers	Catalog Number
Sigma Aldrich	520543
TRC	P991637

Database	Data ID
PubChem	16213792

M. W.

95.0993

CAS

19639-76-0

Similarity

N/A

ID: 151349

1-bromo-2,3,5-trichlorobenzene

$$$$ Data

M. F.

C6H2BrCl3

Suppliers	Catalog Number
Sigma Aldrich	528927
Alfa Aesar	B22384
Bide Pharmatech	BD57273

Database	Data ID
PubChem	4382903

M. W.

260.34308

CAS

81067-38-1

Similarity

N/A

ID: 151350

2-[4-(bromomethyl)phenyl]propanoic acid

$$$$ Data

M. F.

C10H11BrO2

Suppliers	Catalog Number
Sigma Aldrich	530360
Alfa Aesar	H60763
Chemik	CHB15471

Database	Data ID
PubChem	2733978

M. W.

243.09714

CAS

111128-12-2

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