Chembase list of 866358 unique molecular structures

(1R,4R)-1,7,7-trimethyl-3-(trifluoroacetyl)bicyclo[2.2.1]heptan-2-one

$$$$ Data

M. F.

C12H15F3O2

Suppliers	Catalog Number
Sigma Aldrich	189006

Database	Data ID
PubChem	103545

M. W.

248.2415096

CAS

51800-98-7

Similarity

N/A

ID: 150352

ethyl dichlorophosphinite

$$$$ Data

M. F.

C2H5Cl2OP

Suppliers	Catalog Number
Sigma Aldrich	197475
Alfa Aesar	B21179

Database	Data ID
PubChem	73905

M. W.

146.940261

CAS

1498-42-6

Similarity

N/A

ID: 150353

1-bromo-2,4,5-trimethylbenzene

$$$$ Data More

M. F.

C9H11Br

Suppliers	Catalog Number
Sigma Aldrich	211419
Alfa Aesar	B23271
Enamine	EN300-83953

Database	Data ID
PubChem	79610

M. W.

199.08764

CAS

5469-19-2

Similarity

N/A

ID: 150354

triethyl stiborite

$$$$ Data

M. F.

C6H15O3Sb

Suppliers	Catalog Number
Sigma Aldrich	213314

Database	Data ID
PubChem	16686007

M. W.

256.9415

CAS

10433-06-4

Similarity

N/A

ID: 150355

2-isocyano-2,4,4-trimethylpentane

$$$$ Data

M. F.

C9H17N

Suppliers	Catalog Number
Sigma Aldrich	226491 87765

Database	Data ID
PubChem	26725

M. W.

139.23798

CAS

14542-93-9

Similarity

N/A

ID: 150356

(ethenylsulfanyl)benzene

$$$$ Data

M. F.

C8H8S

Suppliers	Catalog Number
Sigma Aldrich	226475 79290

Database	Data ID
PubChem	74572

M. W.

136.21412

CAS

1822-73-7

Similarity

N/A

ID: 150357

tert-butyl[(tert-butylimino)methylidene]amine

$$$$ Data

M. F.

C9H18N2

Suppliers	Catalog Number
Sigma Aldrich	235563 34640

Database	Data ID
PubChem	69650

M. W.

154.25262

CAS

691-24-7

Similarity

N/A

ID: 150358

4-cyclopentylphenol

$$$$ Data

M. F.

C11H14O

Suppliers	Catalog Number
Sigma Aldrich	246875

Database	Data ID
PubChem	15202

M. W.

162.22826

CAS

1518-83-8

Similarity

N/A

ID: 150359

(9Z)-henicos-9-ene

$$$$ Data

M. F.

C21H42

Suppliers	Catalog Number
Sigma Aldrich	249238

Database	Data ID
PubChem	9922171

M. W.

294.55818

CAS

39836-21-0

Similarity

N/A

ID: 150360

2-amino(2-¹³C)acetic acid

$$$$ Data

M. F.

C2H5NO2

Suppliers	Catalog Number
Sigma Aldrich	279439

Database	Data ID
PubChem	11105298

M. W.

76.05925484

CAS

20220-62-6

Similarity

N/A

ID: 150361

3-[2-(3-hydroxyphenoxy)ethoxy]phenol

$$$$ Data

M. F.

C14H14O4

Suppliers	Catalog Number
Sigma Aldrich	281727
Chemik	CHB83127

Database	Data ID
PubChem	109057

M. W.

246.25856

CAS

61166-00-5

Similarity

N/A

ID: 150362

potassium dicyanocopperuide

$$$$ Data

M. F.

C2CuKN2

Suppliers	Catalog Number
Sigma Aldrich	470287

Database	Data ID
PubChem	61666

M. W.

154.6791

CAS

127711-64-2

Similarity

N/A

ID: 150363

1,3-dimethyl 5-isocyanatobenzene-1,3-dicarboxylate

$$$$ Data

M. F.

C11H9NO5

Suppliers	Catalog Number
Sigma Aldrich	478199

Database	Data ID
PubChem	5189204

M. W.

235.19286

CAS

46828-05-1

Similarity

N/A

ID: 150364

4-(2-phenyldiazen-1-yl)benzoic acid

$$$$ Data

M. F.

C13H10N2O2

Suppliers	Catalog Number
Sigma Aldrich	479624

Database	Data ID
PubChem	15276

M. W.

226.2307

CAS

1562-93-2

Similarity

N/A

ID: 150365

(²H₇)naphthalene-2-sulfonic acid hydrate

$$$$ Data

M. F.

C10H10O4S

Suppliers	Catalog Number
Sigma Aldrich	491446

Database	Data ID
PubChem	16213382

M. W.

226.249

CAS

Similarity

N/A

ID: 150366

4-fluoro-1-isocyanato-2-nitrobenzene

$$$$ Data

M. F.

C7H3FN2O3

Suppliers	Catalog Number
Sigma Aldrich	496235

Database	Data ID
PubChem	2733378

M. W.

182.1087232

CAS

190774-51-7

Similarity

N/A

ID: 150367

chloro[(2-chlorophenyl)methyl]zinc

$$$$ Data

M. F.

C7H6Cl2Zn

Suppliers	Catalog Number
Sigma Aldrich	497568
Alfa Aesar	H58289

Database	Data ID
PubChem	4575806

M. W.

226.40854

CAS

312624-11-6

Similarity

N/A

ID: 150368

chloro[(2-methoxyphenyl)methyl]zinc

$$$$ Data

M. F.

C8H9ClOZn

Suppliers	Catalog Number
Sigma Aldrich	498785

Database	Data ID
PubChem	3327921

M. W.

221.98946

CAS

312693-15-5

Similarity

N/A

ID: 150369

9-ethenylanthracene

$$$$ Data

M. F.

C16H12

Suppliers	Catalog Number
Sigma Aldrich	V1708 94901
Alfa Aesar	B22333
A&J Pharmtech	AJA-O11726 AJA-O12066

Database	Data ID
PubChem	17125

M. W.

204.26648

CAS

2444-68-0

Similarity

N/A

ID: 150370

hexane-2,3-dione

$$$$ Data

M. F.

C6H10O2

Suppliers	Catalog Number
Sigma Aldrich	W255807 144169
Alfa Aesar	L04669

Database	Data ID
PubChem	19707

M. W.

114.1424

CAS

3848-24-6

Similarity

N/A

ID: 150371

2-[(methyldisulfanyl)methyl]furan

$$$$ Data

M. F.

C6H8OS2

Suppliers	Catalog Number
Sigma Aldrich	W336203

Database	Data ID
PubChem	62131

M. W.

160.25712

CAS

57500-00-2

Similarity

N/A

ID: 150372

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

$$$$ Data

M. F.

C10H18O2

Suppliers	Catalog Number
Sigma Aldrich	W392901

Database	Data ID
PubChem	5352539

M. W.

170.24872

CAS

41519-23-7

Similarity

N/A

ID: 150373

(1S,11S,15S)-5-hydroxy-15-methyl(4,6,13,13-²H₄)tetracyclo[...

$$$$ Data

M. F.

C18H20O2

Suppliers	Catalog Number
Sigma Aldrich	492523
TRC	E592802

Database	Data ID
PubChem	71311464

M. W.

268.3502

CAS

285979-79-5

Similarity

N/A

ID: 150374

cobalt(3+) ion hexafluoro-λ⁵-phosphanuide bis(pentamethylcyclopenta-...

$$$$ Data

M. F.

C20H30CoF6P

Suppliers	Catalog Number
Sigma Aldrich	493678

Database	Data ID
PubChem	71311465

M. W.

474.3495802

CAS

79973-42-5

Similarity

N/A

ID: 150375

bromo(hexyl)zinc

$$$$ Data

M. F.

C6H13BrZn

Suppliers	Catalog Number
Sigma Aldrich	498769

Database	Data ID
PubChem	3321884

M. W.

230.45142

CAS

124397-96-2

Similarity

N/A

ID: 150376

ethyl 2-methyl-1H-indole-3-carboxylate

$$$$ Data

M. F.

C12H13NO2

Suppliers	Catalog Number
Sigma Aldrich	511412

Database	Data ID
PubChem	4072358

M. W.

203.23712

CAS

53855-47-3

Similarity

N/A

ID: 150377

4-(4-bromophenyl)phenyl acetate

$$$$ Data

M. F.

C14H11BrO2

Suppliers	Catalog Number
Sigma Aldrich	514594

Database	Data ID
PubChem	262369

M. W.

291.13994

CAS

84244-98-4

Similarity

N/A

ID: 150378

1H-imidazole; trifluoromethanesulfonic acid

$$$$ Data

M. F.

C4H5F3N2O3S

Suppliers	Catalog Number
Sigma Aldrich	515876

Database	Data ID
PubChem	9837333

M. W.

218.1543096

CAS

29727-06-8

Similarity

N/A

ID: 150379

2,6-diaminopyrimidine-4-thiol; sulfuric acid

$$$$ Data

M. F.

C4H8N4O4S2

Suppliers	Catalog Number
Sigma Aldrich	522384

Database	Data ID
PubChem	16213803

M. W.

240.26072

CAS

307496-37-3

Similarity

N/A

ID: 150380

1-bromohexadecane

$$$$ Data

M. F.

C16H33Br

Suppliers	Catalog Number
Sigma Aldrich	234451
Alfa Aesar	A15147
Enamine	EN300-83275

Database	Data ID
PubChem	8213

M. W.

305.33722

CAS

112-82-3

Similarity

N/A

ID: 150381

8-amino-3-oxatricyclo[7.3.1.0⁵,¹³]trideca-1(13)...

$$$$ Data

M. F.

C12H7NO3

Suppliers	Catalog Number
Sigma Aldrich	235598

Database	Data ID
PubChem	80990

M. W.

213.18888

CAS

6492-86-0

Similarity

N/A

ID: 150382

2,3,3-trimethylbut-1-ene

$$$$ Data

M. F.

C7H14

Suppliers	Catalog Number
Sigma Aldrich	T75698

Database	Data ID
PubChem	11669

M. W.

98.18606

CAS

594-56-9

Similarity

N/A

ID: 150383

propan-2-yl 2-methylbut-2-enoate

$$$$ Data

M. F.

C8H14O2

Suppliers	Catalog Number
Sigma Aldrich	W322903

Database	Data ID
PubChem	5367745

M. W.

142.19556

CAS

1733-25-1

Similarity

N/A

ID: 150384

dichloro[(dichlorophosphanyl)methyl]phosphane

$$$$ Data

M. F.

CH2Cl4P2

Suppliers	Catalog Number
Sigma Aldrich	451053

Database	Data ID
PubChem	2784185

M. W.

217.786102

CAS

28240-68-8

Similarity

N/A

ID: 150385

2-nitroethan-1-ol

$$$$ Data More

M. F.

C2H5NO3

Suppliers	Catalog Number
Sigma Aldrich	146633 72632
Alfa Aesar	A17681
Enamine	EN300-23939

Database	Data ID
PubChem	12252

M. W.

91.066

CAS

625-48-9

Similarity

N/A

ID: 150386

4-(2-aminoethyl)benzene-1,2-diol hydrobromide

$$$$ Data

M. F.

C8H12BrNO2

Suppliers	Catalog Number
Sigma Aldrich	161136
Enamine	EN300-115921

Database	Data ID
PubChem	71564

M. W.

234.09038

CAS

645-31-8

Similarity

N/A

ID: 150387

5,6-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

$$$$ Data

M. F.

C6H8N2O2

Suppliers	Catalog Number
Sigma Aldrich	165360
Bide Pharmatech	BD101766

Database	Data ID
PubChem	96031

M. W.

140.13992

CAS

26305-13-5

Similarity

N/A

ID: 150388

(1s,5s)-9-[(1s,5s)-9-borabicyclo[3.3.1]nonan-9-yl]-9-borabicyclo[3.3.1]nonane

$$$$ Data

M. F.

C16H28B2

Suppliers	Catalog Number
Sigma Aldrich	B6383 178713 15585

Database	Data ID
PubChem	11322441

M. W.

242.01552

CAS

21205-91-4

Similarity

N/A

ID: 150389

1-chloroanthracene

$$$$ Data

M. F.

C14H9Cl

Suppliers	Catalog Number
Sigma Aldrich	187712

Database	Data ID
PubChem	39740

M. W.

212.67426

CAS

4985-70-0

Similarity

N/A

ID: 150390

dicaesium(1+) ion sodium trichloride

$$$$ Data

M. F.

Cl3Cs2Na

Suppliers	Catalog Number
Sigma Aldrich	555282

Database	Data ID
PubChem	17749200

M. W.

395.15967

CAS

15844-58-3

Similarity

N/A

ID: 150391

1-amino-9H-fluoren-9-one

$$$$ Data

M. F.

C13H9NO

Suppliers	Catalog Number
Sigma Aldrich	A55799

Database	Data ID
PubChem	80664

M. W.

195.21666

CAS

6344-62-3

Similarity

N/A

ID: 150392

methyl 10-bromodecanoate

$$$$ Data

M. F.

C11H21BrO2

Suppliers	Catalog Number
Sigma Aldrich	447455

Database	Data ID
PubChem	554079

M. W.

265.18724

CAS

26825-94-5

Similarity

N/A

ID: 150393

digadolinium(3+) ion hydrate tricarbonate

$$$$ Data

M. F.

C3H2Gd2O10

Suppliers	Catalog Number
Sigma Aldrich	451126

Database	Data ID
PubChem	16212943

M. W.

512.54198

CAS

38245-36-2

Similarity

N/A

ID: 150394

(1R,2S,4R)-2-(chloromethoxy)-4-methyl-1-(propan-2-yl)cyclohexane

$$$$ Data

M. F.

C11H21ClO

Suppliers	Catalog Number
Sigma Aldrich	453692

Database	Data ID
PubChem	20055627

M. W.

204.73684

CAS

144177-48-0

Similarity

N/A

ID: 150395

butanedioic acid; propane-1,3-diol

$$$$ Data

M. F.

C7H14O6

Suppliers	Catalog Number
Sigma Aldrich	456551

Database	Data ID
PubChem	16212987

M. W.

194.18246

CAS

28158-21-6

Similarity

N/A

ID: 150396

(1-methoxynaphthalen-2-yl)methanol

$$$$ Data

M. F.

C12H12O2

Suppliers	Catalog Number
Sigma Aldrich	529117

Database	Data ID
PubChem	4559151

M. W.

188.22248

CAS

76635-76-2

Similarity

N/A

ID: 150397

4-(2-methoxyethyl)phenol

$$$$ Data More

M. F.

C9H12O2

Suppliers	Catalog Number
Sigma Aldrich	534595
Alfa Aesar	B23548
TRC	M262575

Database	Data ID
PubChem	92516

M. W.

152.19038

CAS

56718-71-9

Similarity

N/A

ID: 150398

3-[dimethyl({2-[(2-methylprop-2-enoyl)oxy]ethyl})azaniumyl]propane-1-sulfonate

$$$$ Data

M. F.

C11H21NO5S

Suppliers	Catalog Number
Sigma Aldrich	537284

Database	Data ID
PubChem	3034140

M. W.

279.35314

CAS

3637-26-1

Similarity

N/A

ID: 150399

3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)propanoic acid

$$$$ Data

M. F.

C11H11NO4

Suppliers	Catalog Number
Sigma Aldrich	548898

Database	Data ID
PubChem	3321885

M. W.

221.20934

CAS

23866-15-1

Similarity

N/A

ID: 150400

(chloromethyl)benzene; silanone

$$$$ Data

M. F.

C7H9ClOSi

Suppliers	Catalog Number
Sigma Aldrich	552631

Database	Data ID
PubChem	16217118

M. W.

172.68426

CAS

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