Chembase list of 866358 unique molecular structures

1-isocyanato-4,5-dimethyl-2-nitrobenzene

$$$$ Data

M. F.

C9H8N2O3

Suppliers	Catalog Number
Sigma Aldrich	479004

Database	Data ID
PubChem	4075163

M. W.

192.17142

CAS

102561-40-0

Similarity

N/A

ID: 145652

2,5-dichlorobenzene-1,4-diol

$$$$ Data

M. F.

C6H4Cl2O2

Suppliers	Catalog Number
Sigma Aldrich	480487
Alfa Aesar	B21285

Database	Data ID
PubChem	65

M. W.

179.00076

CAS

824-69-1

Similarity

N/A

ID: 145653

dichromiumbis(ylium); tetrakis(methanidylidyneoxidanium); bis(pentamethylcyclope...

$$$$ Data

M. F.

C24H30Cr2O4

Suppliers	Catalog Number
Sigma Aldrich	486620

Database	Data ID
PubChem	22836475

M. W.

486.4848

CAS

37299-12-0

Similarity

N/A

ID: 145654

2-(bromomethyl)pyridine hydrobromide

$$$$ Data

M. F.

C6H7Br2N

Suppliers	Catalog Number
Sigma Aldrich	491047
Enamine	EN300-51005
A&J Pharmtech	AJA-O4900

Database	Data ID
PubChem	2734720

M. W.

252.93448

CAS

31106-82-8

Similarity

N/A

ID: 145655

dipotassium (¹³C)carbonate

$$$$ Data

M. F.

CK2O3

Suppliers	Catalog Number
Sigma Aldrich	493287

Database	Data ID
PubChem	12598077

M. W.

139.19815484

CAS

122570-45-0

Similarity

N/A

ID: 145656

1,4-dimethyl butanedioate 1,5-dimethyl pentanedioate

$$$$ Data

M. F.

C13H22O8

Suppliers	Catalog Number
Sigma Aldrich	422045

Database	Data ID
PubChem	16212731

M. W.

306.30898

CAS

Similarity

N/A

ID: 145657

bis([(heptafluorobutanoyl)oxy]rhodio 2,2,3,3,4,4,4-heptafluorobutanoate)

$$$$ Data

M. F.

C16F28O8Rh2

Suppliers	Catalog Number
Sigma Aldrich	424889

Database	Data ID
PubChem	10909282

M. W.

1057.9326896

CAS

73755-28-9

Similarity

N/A

ID: 145658

2-methoxy-4-[(1Z)-3-oxoprop-1-en-1-yl]phenyl acetate

$$$$ Data

M. F.

C12H12O4

Suppliers	Catalog Number
Sigma Aldrich	427543

Database	Data ID
PubChem	7438513

M. W.

220.22128

CAS

83071-67-4

Similarity

N/A

ID: 145659

3-[(4S)-3-[(benzyloxy)carbonyl]-5-oxo-1,3-oxazolidin-4-yl]propanoic acid

$$$$ Data

M. F.

C14H15NO6

Suppliers	Catalog Number
Sigma Aldrich	429929
TRC	B285918

Database	Data ID
PubChem	688249

M. W.

293.272

CAS

23632-67-9

Similarity

N/A

ID: 145660

tribromothulium

$$$$ Data

M. F.

Br3Tm

Suppliers	Catalog Number
Sigma Aldrich	439630

Database	Data ID
PubChem	518955

M. W.

408.64621

CAS

14456-51-0

Similarity

N/A

ID: 145661

trichloro(hexyl)silane

$$$$ Data

M. F.

C6H13Cl3Si

Suppliers	Catalog Number
Sigma Aldrich	446963 53266

Database	Data ID
PubChem	13571

M. W.

219.61192

CAS

928-65-4

Similarity

N/A

ID: 145662

(4S)-4-benzyl-5,5-dimethyl-1,3-oxazolidin-2-one

$$$$ Data

M. F.

C12H15NO2

Suppliers	Catalog Number
Sigma Aldrich	450693
Bide Pharmatech	BD32217
A&J Pharmtech	AJA-O12852 AJA-O12181

Database	Data ID
PubChem	10921652

M. W.

205.253

CAS

168297-85-6

Similarity

N/A

ID: 145663

3,4-diethyl 1-{6-[3,4-bis(ethoxycarbonyl)-2,5-dimethyl-1H-pyrrol-1-yl]hexyl}-2,5...

$$$$ Data

M. F.

C30H44N2O8

Suppliers	Catalog Number
Sigma Aldrich	453102

Database	Data ID
PubChem	3480061

M. W.

560.67896

CAS

131970-79-1

Similarity

N/A

ID: 145664

(4R)-4-(chloromethyl)-2,2-dimethyl-1,3-dioxolane

$$$$ Data

M. F.

C6H11ClO2

Suppliers	Catalog Number
Sigma Aldrich	456136
Alfa Aesar	L18559

Database	Data ID
PubChem	2734443

M. W.

150.60334

CAS

57044-24-3

Similarity

N/A

ID: 145665

4-methylaniline

$$$$ Data More

M. F.

C7H9N

Suppliers	Catalog Number
Sigma Aldrich	T8766 461121 236314 (more...)
Alfa Aesar	A13698
TRC	T536210

Database	Data ID
PubChem	7813

M. W.

107.15306

CAS

106-49-0

Similarity

N/A

ID: 145666

tetrakis(tert-butoxy)titanium

$$$$ Data

M. F.

C16H36O4Ti

Suppliers	Catalog Number
Sigma Aldrich	462551 86926

Database	Data ID
PubChem	2733945

M. W.

340.32164

CAS

3087-39-6

Similarity

N/A

ID: 145667

sodium (³⁵Cl)chloride

$$$$ Data

M. F.

ClNa

Suppliers	Catalog Number
Sigma Aldrich	451940

Database	Data ID
PubChem	71311180

M. W.

57.95862268

CAS

20510-55-8

Similarity

N/A

ID: 145668

[2-(dimethylamino)ethyl]dimethylamine; dichlorozinc

$$$$ Data

M. F.

C6H16Cl2N2Zn

Suppliers	Catalog Number
Sigma Aldrich	325287

Database	Data ID
PubChem	6096193

M. W.

252.49064

CAS

28308-00-1

Similarity

N/A

ID: 145669

N-methyl-N-phenylcarbamoyl chloride

$$$$ Data

M. F.

C8H8ClNO

Suppliers	Catalog Number
Sigma Aldrich	328766

Database	Data ID
PubChem	77969

M. W.

169.60822

CAS

4285-42-1

Similarity

N/A

ID: 145670

1-(²H₅)phenyl(²H₅)benzene

$$$$ Data

M. F.

C12H10

Suppliers	Catalog Number
Sigma Aldrich	329894

Database	Data ID
PubChem	137030

M. W.

154.2078

CAS

1486-01-7

Similarity

N/A

ID: 145671

ol methyl sulfate

$$$$ Data

M. F.

C10H21N2O5S

Suppliers	Catalog Number
Sigma Aldrich	331139

Database	Data ID
PubChem	10978884

M. W.

281.34914

CAS

70429-36-6

Similarity

N/A

ID: 145672

disulfanylidenetitanium

$$$$ Data

M. F.

S2Ti

Suppliers	Catalog Number
Sigma Aldrich	333492

Database	Data ID
PubChem	61544

M. W.

111.997

CAS

12039-13-3

Similarity

N/A

ID: 145673

1-(bromomethyl)-2-phenylbenzene

$$$$ Data

M. F.

C13H11Br

Suppliers	Catalog Number
Sigma Aldrich	360082

Database	Data ID
PubChem	263365

M. W.

247.13044

CAS

19853-09-9

Similarity

N/A

ID: 145674

trichloro[2-(trichlorosilyl)ethyl]silane

$$$$ Data

M. F.

C2H4Cl6Si2

Suppliers	Catalog Number
Sigma Aldrich	447048 15207

Database	Data ID
PubChem	75631

M. W.

296.94216

CAS

2504-64-5

Similarity

N/A

ID: 145675

(³²S)sulfanylidene

$$$$ Data

M. F.

Suppliers	Catalog Number
Sigma Aldrich	451924 IRMM643 IRMM645 (more...)

Database	Data ID
PubChem	71311181

M. W.

31.972071

CAS

13981-57-2

Similarity

N/A

ID: 145676

diethyl[tris(diethylamino)zirconio]amine

$$$$ Data

M. F.

C16H40N4Zr

Suppliers	Catalog Number
Sigma Aldrich	453153

Database	Data ID
PubChem	139603

M. W.

379.7396

CAS

13801-49-5

Similarity

N/A

ID: 145677

{[diethenyl(methyl)silyl]oxy}diethenylmethylsilane

$$$$ Data

M. F.

C10H18OSi2

Suppliers	Catalog Number
Sigma Aldrich	454893

Database	Data ID
PubChem	85251

M. W.

210.42032

CAS

16045-78-6

Similarity

N/A

ID: 145678

1,2-dimethoxyethane; trichloroniobium

$$$$ Data

M. F.

C4H10Cl3NbO2

Suppliers	Catalog Number
Sigma Aldrich	326356

Database	Data ID
PubChem	6096194

M. W.

289.38638

CAS

110615-13-9

Similarity

N/A

ID: 145679

(cyclopropylmethyl)(propyl)amine

$$$$ Data

M. F.

C7H15N

Suppliers	Catalog Number
Sigma Aldrich	327573

Database	Data ID
PubChem	117787

M. W.

113.2007

CAS

26389-60-6

Similarity

N/A

ID: 145680

2-nitrophenyl chloroformate

$$$$ Data

M. F.

C7H4ClNO4

Suppliers	Catalog Number
Sigma Aldrich	328731

Database	Data ID
PubChem	3414364

M. W.

201.56396

CAS

50353-00-9

Similarity

N/A

ID: 145681

dibutyl(chloro){[dibutyl(chloro)stannyl]oxy}stannane

$$$$ Data

M. F.

C16H36Cl2OSn2

Suppliers	Catalog Number
Sigma Aldrich	331090

Database	Data ID
PubChem	16682755

M. W.

552.76444

CAS

10428-19-0

Similarity

N/A

ID: 145682

(2S,3S,4S)-4-(acetyloxy)-2-methyl-3,4-dihydro-2H-pyran-3-yl acetate

$$$$ Data

M. F.

C10H14O5

Suppliers	Catalog Number
Sigma Aldrich	332291 31542
TRC	D422500
InterBioScreen	STOCK1N-01810

Database	Data ID
PubChem	2734733

M. W.

214.21516

CAS

34819-86-8

Similarity

N/A

ID: 145683

tetrafluorostannane

$$$$ Data

M. F.

F4Sn

Suppliers	Catalog Number
Sigma Aldrich	333476

Database	Data ID
PubChem	2723964

M. W.

194.6946128

CAS

7783-62-2

Similarity

N/A

ID: 145684

trinickelathia-1,2,3,4-tetraene

$$$$

M. F.

Ni3S2

Suppliers	Catalog Number
Sigma Aldrich	343226

Database

Data ID

M. W.

240.2102

CAS

12035-72-2

Similarity

N/A

ID: 145685

{[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxy}cuprio (2R,3S,4R,5R)-2,3,4,5,...

$$$$ Data

M. F.

C12H22CuO14

Suppliers	Catalog Number
Sigma Aldrich	344419

Database	Data ID
PubChem	14475285

M. W.

453.84068

CAS

527-09-3

Similarity

N/A

ID: 145686

methyl 5-oxooctadecanoate

$$$$ Data

M. F.

C19H36O3

Suppliers	Catalog Number
Sigma Aldrich	345709

Database	Data ID
PubChem	3483658

M. W.

312.48734

CAS

2380-20-3

Similarity

N/A

ID: 145687

tetramethylazanium hydrate hydrogen sulfate

$$$$ Data

M. F.

C4H15NO5S

Suppliers	Catalog Number
Sigma Aldrich	87726 358967 16991

Database	Data ID
PubChem	16212300

M. W.

189.2306

CAS

103812-00-6

Similarity

N/A

ID: 145688

3-(4-nitrophenyl)prop-2-en-1-ol

$$$$ Data

M. F.

C9H9NO3

Suppliers	Catalog Number
Sigma Aldrich	362468
Alfa Aesar	A10338
TRC	N495825

Database	Data ID
PubChem	5462894

M. W.

179.17266

CAS

1504-63-8

Similarity

N/A

ID: 145689

2-methyl-4-{2-[4-(2-phenyldiazen-1-yl)phenyl]diazen-1-yl}phenol

$$$$ Data

M. F.

C19H16N4O

Suppliers	Catalog Number
Sigma Aldrich	364835

Database	Data ID
PubChem	5360151

M. W.

316.35654

CAS

6300-37-4

Similarity

N/A

ID: 145690

dibutyl butylphosphonate

$$$$ Data

M. F.

C12H27O3P

Suppliers	Catalog Number
Sigma Aldrich	512427 38479

Database	Data ID
PubChem	6539

M. W.

250.314741

CAS

78-46-6

Similarity

N/A

ID: 145691

1-(²H)ethynyl(²H₅)benzene

$$$$ Data

M. F.

C8H6

Suppliers	Catalog Number
Sigma Aldrich	513946

Database	Data ID
PubChem	16213745

M. W.

102.13324

CAS

25837-47-2

Similarity

N/A

ID: 145692

(acetyloxy)nickelio acetate tetrahydrate

$$$$ Data

M. F.

C4H14NiO8

Suppliers	Catalog Number
Sigma Aldrich	379883 72225 244066 (more...)

Database	Data ID
PubChem	16211677

M. W.

248.84256

CAS

6018-89-9

Similarity

N/A

ID: 145693

pyrene-1-sulfonic acid hydrate

$$$$ Data

M. F.

C16H12O4S

Suppliers	Catalog Number
Sigma Aldrich	392049

Database	Data ID
PubChem	16212505

M. W.

300.32908

CAS

654055-00-2

Similarity

N/A

ID: 145694

tert-butyl 4-formylphenyl carbonate

$$$$ Data

M. F.

C12H14O4

Suppliers	Catalog Number
Sigma Aldrich	397202

Database	Data ID
PubChem	688201

M. W.

222.23716

CAS

87188-50-9

Similarity

N/A

ID: 145695

λ²-lead(2+) ion ditrifluoroacetate

$$$$ Data

M. F.

C4F6O4Pb

Suppliers	Catalog Number
Sigma Aldrich	404837
Alfa Aesar	17553 A18381

Database	Data ID
PubChem	71311182

M. W.

433.2308192

CAS

4146-73-0

Similarity

N/A

ID: 145696

1-(ethenyloxy)dodecane

$$$$ Data

M. F.

C14H28O

Suppliers	Catalog Number
Sigma Aldrich	413496

Database	Data ID
PubChem	69826

M. W.

212.37152

CAS

765-14-0

Similarity

N/A

ID: 145697

(molybdenumylidenemethylidene)molybdenum

$$$$ Data

M. F.

CMo2

Suppliers	Catalog Number
Sigma Aldrich	399531
Alfa Aesar	12192

Database	Data ID
PubChem	10987348

M. W.

203.9307

CAS

12069-89-5

Similarity

N/A

ID: 145698

dilithium(1+) ion [(oxidodioxochromio)oxy]chromiumoylolate hydrate

$$$$ Data

M. F.

Cr2H2Li2O8

Suppliers	Catalog Number
Sigma Aldrich	400882

Database	Data ID
PubChem	17749148

M. W.

247.88528

CAS

52478-50-9

Similarity

N/A

ID: 145699

3-acetyl-2,7-dimethyl-5H-chromeno[2,3-b]pyridin-5-one

$$$$ Data

M. F.

C16H13NO3

Suppliers	Catalog Number
Sigma Aldrich	402230

Database	Data ID
PubChem	659276

M. W.

267.27932

CAS

67867-48-5

Similarity

N/A

ID: 145700

(2S)-2-hydroxy-3,3-dimethylbutanoic acid

$$$$ Data

M. F.

C6H12O3

Suppliers	Catalog Number
Sigma Aldrich	410918
Bide Pharmatech	BD48058

Database	Data ID
PubChem	11097105

M. W.

132.15768

CAS

21641-92-9

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