Chembase list of 866358 unique molecular structures

(cyclohexa-1,5-dien-1-yloxy)trimethylsilane

$$$$ Data

M. F.

C9H16OSi

Suppliers	Catalog Number
Sigma Aldrich	423424 92797

Database	Data ID
PubChem	4095656

M. W.

168.30824

CAS

54781-19-0

Similarity

N/A

ID: 139952

(4R,5S)-1,5-dimethyl-4-phenylimidazolidin-2-one

$$$$ Data

M. F.

C11H14N2O

Suppliers	Catalog Number
Sigma Aldrich	382175

Database	Data ID
PubChem	6931391

M. W.

190.24166

CAS

92841-65-1

Similarity

N/A

ID: 139953

nitro(²H₃)methane

$$$$ Data

M. F.

CH3NO2

Suppliers	Catalog Number
Sigma Aldrich	269867 151963 269832 (more...)
Alfa Aesar	42338

Database	Data ID
PubChem	123293

M. W.

61.04002

CAS

13031-32-8

Similarity

N/A

ID: 139954

(1R,2R)-2-amino-1-phenylpropane-1,3-diol

$$$$ Data

M. F.

C9H13NO2

Suppliers	Catalog Number
Sigma Aldrich	248886

Database	Data ID
PubChem	6452039

M. W.

167.20502

CAS

46032-98-8

Similarity

N/A

ID: 139955

oct-7-ene-1,2-diol

$$$$ Data

M. F.

C8H16O2

Suppliers	Catalog Number
Sigma Aldrich	260398

Database	Data ID
PubChem	565266

M. W.

144.21144

CAS

85866-02-0

Similarity

N/A

ID: 139956

1-(2,2-diethoxyethyl)piperidine

$$$$ Data

M. F.

C11H23NO2

Suppliers	Catalog Number
Sigma Aldrich	P46202

Database	Data ID
PubChem	77165

M. W.

201.30582

CAS

3616-58-8

Similarity

N/A

ID: 139957

2-phenylpropyl 2-methylpropanoate

$$$$ Data

M. F.

C13H18O2

Suppliers	Catalog Number
Sigma Aldrich	190381 W289205

Database	Data ID
PubChem	576240

M. W.

206.28082

CAS

65813-53-8

Similarity

N/A

ID: 139958

(buta-1,3-dien-1-yloxy)trimethylsilane

$$$$ Data

M. F.

C7H14OSi

Suppliers	Catalog Number
Sigma Aldrich	227226 92727

Database	Data ID
PubChem	5878607

M. W.

142.27096

CAS

6651-43-0

Similarity

N/A

ID: 139959

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

$$$$ Data

M. F.

C15H21CrO6

Suppliers	Catalog Number
Sigma Aldrich	202231 574082

Database	Data ID
PubChem	71310363

M. W.

349.31974

CAS

21679-31-2

Similarity

N/A

ID: 139960

1,2-dibutyl (²H₄)benzene-1,2-dicarboxylate

$$$$ Data

M. F.

C16H22O4

Suppliers	Catalog Number
Sigma Aldrich	488763 34169

Database	Data ID
PubChem	16213410

M. W.

278.34348

CAS

93952-11-5

Similarity

N/A

ID: 139961

7-(dimethylamino)-N,N-dimethyl-3H-phenothiazin-3-iminium N,N-dimethyl-7-(methyla...

$$$$ Data

M. F.

C31H34Cl2N6S2

Suppliers	Catalog Number
Sigma Aldrich	861065
Alfa Aesar	A11777

Database	Data ID
PubChem	16218618

M. W.

625.67786

CAS

37247-10-2

Similarity

N/A

ID: 139962

2-[3-(2H-1,2,3-benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate

$$$$ Data

M. F.

C18H17N3O3

Suppliers	Catalog Number
Sigma Aldrich	413437

Database	Data ID
PubChem	726893

M. W.

323.34588

CAS

96478-09-0

Similarity

N/A

ID: 139963

2,2,6,6-tetramethyl-5-({tris[(2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl)oxy]zircon...

$$$$ Data

M. F.

C44H76O8Zr

Suppliers	Catalog Number
Sigma Aldrich	478865

Database	Data ID
PubChem	15387831

M. W.

824.29344

CAS

18865-74-2

Similarity

N/A

ID: 139964

(cuprioselanyl)copper

$$$$ Data

M. F.

Cu2Se

Suppliers	Catalog Number
Sigma Aldrich	481629

Database	Data ID
PubChem	6914519

M. W.

206.052

CAS

20405-64-5

Similarity

N/A

ID: 139965

(²H₃₂)pentadecane

$$$$ Data

M. F.

C15H32

Suppliers	Catalog Number
Sigma Aldrich	493198

Database	Data ID
PubChem	16213601

M. W.

212.41458

CAS

36340-20-2

Similarity

N/A

ID: 139966

(4-methyl-4-phenylpent-1-en-2-yl)benzene

$$$$ Data

M. F.

C18H20

Suppliers	Catalog Number
Sigma Aldrich	461040

Database	Data ID
PubChem	80715

M. W.

236.3514

CAS

6362-80-7

Similarity

N/A

ID: 139967

dipotassium tetracyanopalladiumdiuide hydrate

$$$$ Data

M. F.

C4H2K2N4OPd

Suppliers	Catalog Number
Sigma Aldrich	334553

Database	Data ID
PubChem	71310364

M. W.

306.70148

CAS

Similarity

N/A

ID: 139968

3,4-bis(propan-2-yloxy)cyclobutane-1,2-dione

$$$$ Data

M. F.

C10H16O4

Suppliers	Catalog Number
Sigma Aldrich	338230

Database	Data ID
PubChem	52953962

M. W.

200.23164

CAS

61699-62-5

Similarity

N/A

ID: 139969

(methylsulfanyl)methane borane

$$$$ Data

M. F.

C2H9BS

Suppliers	Catalog Number
Sigma Aldrich	447145 179825 194824 (more...)
Alfa Aesar	43327 42967 42963 (more...)
T&W Pharma.	TW000017

Database	Data ID
PubChem	9833925

M. W.

75.96886

CAS

13292-87-0

Similarity

N/A

ID: 139970

N-[(3S)-2,5-dioxooxolan-3-yl]-2,2,2-trifluoroacetamide

$$$$ Data

M. F.

C6H4F3NO4

Suppliers	Catalog Number
Sigma Aldrich	305251

Database	Data ID
PubChem	12197622

M. W.

211.0954696

CAS

777-33-3

Similarity

N/A

ID: 139971

diphenyl(propan-2-yl)phosphane

$$$$ Data

M. F.

C15H17P

Suppliers	Catalog Number
Sigma Aldrich	336920

Database	Data ID
PubChem	80754

M. W.

228.269241

CAS

6372-40-3

Similarity

N/A

ID: 139972

bismuthane cadmium plumbane stannane

$$$$ Data

M. F.

BiCdPbSn

Suppliers	Catalog Number
Sigma Aldrich	244104 95430

Database	Data ID
PubChem	16211678

M. W.

647.2924

CAS

76093-98-6

Similarity

N/A

ID: 139973

dipotassium dioxomanganesebis(olate)

$$$$ Data

M. F.

K2MnO4

Suppliers	Catalog Number
Sigma Aldrich	217654
Alfa Aesar	39506

Database	Data ID
PubChem	160931

M. W.

197.132249

CAS

10294-64-1

Similarity

N/A

ID: 139974

methyl (2S)-2-isocyanato-3-methylbutanoate

$$$$ Data

M. F.

C7H11NO3

Suppliers	Catalog Number
Sigma Aldrich	429805

Database	Data ID
PubChem	10397066

M. W.

157.16714

CAS

30293-86-8

Similarity

N/A

ID: 139975

2-methylanthracene

$$$$ Data

M. F.

C15H12

Suppliers	Catalog Number
Sigma Aldrich	M8279 M29401
A&J Pharmtech	AJA-O11744 AJA-O12088

Database	Data ID
PubChem	11936

M. W.

192.25578

CAS

613-12-7

Similarity

N/A

ID: 139976

2-hydroxy-4-(propan-2-yl)cyclohepta-2,4,6-trien-1-one

$$$$ Data

M. F.

C10H12O2

Suppliers	Catalog Number
Sigma Aldrich	469521 13-1100
InterBioScreen	Bio-0320

Database	Data ID
PubChem	3611

M. W.

164.20108

CAS

499-44-5

Similarity

N/A

ID: 139977

2-(2,5-dimethoxyphenyl)acetyl chloride

$$$$ Data

M. F.

C10H11ClO3

Suppliers	Catalog Number
Sigma Aldrich	264806

Database	Data ID
PubChem	596088

M. W.

214.64554

CAS

52711-92-9

Similarity

N/A

ID: 139978

1-hexyl-3-methyl-1H-imidazol-3-ium chloride

$$$$ Data

M. F.

C10H19ClN2

Suppliers	Catalog Number
Sigma Aldrich	15689 87929
Alfa Aesar	H27178

Database	Data ID
PubChem	2734163

M. W.

202.72426

CAS

171058-17-6

Similarity

N/A

ID: 139979

tripotassium trihydrate bis[(carboxylatocarbonyl)oxy]chromio oxalate

$$$$ Data

M. F.

C6H6CrK3O15

Suppliers	Catalog Number
Sigma Aldrich	311006

Database	Data ID
PubChem	71310365

M. W.

487.39384

CAS

15275-09-9

Similarity

N/A

ID: 139980

2-methoxybenzene-1,3-dicarboxylic acid

$$$$ Data

M. F.

C9H8O5

Suppliers	Catalog Number
Sigma Aldrich	273430

Database	Data ID
PubChem	4558811

M. W.

196.15682

CAS

1951-38-8

Similarity

N/A

ID: 139981

dimethyl(phenyl)silane

$$$$ Data

M. F.

C8H12Si

Suppliers	Catalog Number
Sigma Aldrich	235016 41418
Alfa Aesar	L04558

Database	Data ID
PubChem	6327656

M. W.

136.26638

CAS

766-77-8

Similarity

N/A

ID: 139982

bis((1s,4s)-bicyclo[2.2.1]hepta-2,5-diene); bis(chlororhodium)

$$$$

M. F.

C14H16Cl2Rh2

Suppliers	Catalog Number
Sigma Aldrich	249939 683167
Alfa Aesar	10467

Database

Data ID

M. W.

460.99384

CAS

12257-42-0

Similarity

N/A

ID: 139983

pyridin-1-ium-1-ylboranuide

$$$$ Data

M. F.

C5H7BN

Suppliers	Catalog Number
Sigma Aldrich	179752

Database	Data ID
PubChem	10290747

M. W.

91.92678

CAS

110-51-0

Similarity

N/A

ID: 139984

trimagnesium(2+) ion hydrate diphosphate

$$$$ Data

M. F.

H2Mg3O9P2

Suppliers	Catalog Number
Sigma Aldrich	344702 W515701

Database	Data ID
PubChem	6096954

M. W.

280.873002

CAS

53408-95-0

Similarity

N/A

ID: 139985

ethyl 3-ethoxybenzoate

$$$$ Data

M. F.

C11H14O3

Suppliers	Catalog Number
Sigma Aldrich	528501

Database	Data ID
PubChem	221905

M. W.

194.22706

CAS

5432-17-7

Similarity

N/A

ID: 139986

1,3-bis(2-isocyanatopropan-2-yl)benzene

$$$$ Data

M. F.

C14H16N2O2

Suppliers	Catalog Number
Sigma Aldrich	409502

Database	Data ID
PubChem	17719

M. W.

244.28904

CAS

2778-42-9

Similarity

N/A

ID: 139987

chlorobis[(1R,2S,3R,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl]borane

$$$$ Data

M. F.

C20H34BCl

Suppliers	Catalog Number
Sigma Aldrich	655295 648418 648426 (more...)

Database	Data ID
PubChem	11131038

M. W.

320.74796

CAS

85116-37-6

Similarity

N/A

ID: 139988

triethyl[2-(triethylsilyl)ethynyl]silane

$$$$ Data

M. F.

C14H30Si2

Suppliers	Catalog Number
Sigma Aldrich	480193

Database	Data ID
PubChem	638084

M. W.

254.559

CAS

17947-98-7

Similarity

N/A

ID: 139989

dimethyl(methylidene)azanium chloride

$$$$ Data

M. F.

C3H8ClN

Suppliers	Catalog Number
Sigma Aldrich	483893 40766

Database	Data ID
PubChem	11051579

M. W.

93.55532

CAS

30354-18-8

Similarity

N/A

ID: 139990

bis(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl but-2-enedioate

$$$$ Data

M. F.

C24H40O4

Suppliers	Catalog Number
Sigma Aldrich	348910

Database	Data ID
PubChem	10883708

M. W.

392.572

CAS

34675-24-6

Similarity

N/A

ID: 139991

2-(prop-2-en-1-yl)cyclohexan-1-one

$$$$ Data

M. F.

C9H14O

Suppliers	Catalog Number
Sigma Aldrich	405752

Database	Data ID
PubChem	78944

M. W.

138.20686

CAS

94-66-6

Similarity

N/A

ID: 139992

(dibromomethyl)benzene

$$$$ Data

M. F.

C7H6Br2

Suppliers	Catalog Number
Sigma Aldrich	123560 09350
Bide Pharmatech	BD115362

Database	Data ID
PubChem	69249

M. W.

249.93054

CAS

618-31-5

Similarity

N/A

ID: 139993

(1R,2S)-cyclohexane-1,2-diamine

$$$$ Data

M. F.

C6H14N2

Suppliers	Catalog Number
Sigma Aldrich	307467 32845

Database	Data ID
PubChem	342917

M. W.

114.18876

CAS

1436-59-5

Similarity

N/A

ID: 139994

2-iodobenzoyl chloride

$$$$ Data

M. F.

C7H4ClIO

Suppliers	Catalog Number
Sigma Aldrich	252115 57745
Alfa Aesar	A13558
Chemik	CHB48800

Database	Data ID
PubChem	69112

M. W.

266.46353

CAS

609-67-6

Similarity

N/A

ID: 139995

N-{4-[(2-¹³C)ethoxy]phenyl}acetamide

$$$$ Data

M. F.

C10H13NO2

Suppliers	Catalog Number
Sigma Aldrich	493031

Database	Data ID
PubChem	10154320

M. W.

180.20837484

CAS

286425-41-0

Similarity

N/A

ID: 139996

2,4-dimethylbenzaldehyde

$$$$ Data

M. F.

C9H10O

Suppliers	Catalog Number
Sigma Aldrich	W342718 151041
Alfa Aesar	A14655
Bide Pharmatech	BD67092

Database	Data ID
PubChem	61814

M. W.

134.1751

CAS

15764-16-6

Similarity

N/A

ID: 139997

1,3-dibenzyl propanedioate

$$$$ Data More

M. F.

C17H16O4

Suppliers	Catalog Number
Sigma Aldrich	160407 63345
Alfa Aesar	A10844
Bide Pharmatech	BD16648

Database	Data ID
PubChem	84754

M. W.

284.30654

CAS

15014-25-2

Similarity

N/A

ID: 139998

6-methylpyridine-2-carboxylic acid hydrate hydrochloride

$$$$ Data

M. F.

C7H10ClNO3

Suppliers	Catalog Number
Sigma Aldrich	529753

Database	Data ID
PubChem	16216922

M. W.

191.6122

CAS

307531-73-3

Similarity

N/A

ID: 139999

(4-chlorophenyl)methyl benzoate

$$$$ Data

M. F.

C14H11ClO2

Suppliers	Catalog Number
Sigma Aldrich	558273

Database	Data ID
PubChem	74823

M. W.

246.68894

CAS

20386-93-0

Similarity

N/A

ID: 140000

3-[(E)-2-nitroethenyl]phenol

$$$$ Data

M. F.

C8H7NO3

Suppliers	Catalog Number
Sigma Aldrich	639672

Database	Data ID
PubChem	6115582

M. W.

165.14608

CAS

3156-44-3

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