Chembase list of 866358 unique molecular structures

2-[(3-{2-[4-(dimethylamino)phenyl]ethenyl}-5,5-dimethylcyclohex-2-en-1-ylidene)m...

$$$$ Data

M. F.

C27H31BF4N2S

Suppliers	Catalog Number
Sigma Aldrich	425338

Database	Data ID
PubChem	71310164

M. W.

502.4180528

CAS

207683-25-8

Similarity

N/A

ID: 138652

2-chloro-5-(fluorosulfonyl)benzoic acid

$$$$ Data

M. F.

C7H4ClFO4S

Suppliers	Catalog Number
Sigma Aldrich	142980
Enamine	EN300-101873

Database	Data ID
PubChem	88873

M. W.

238.6206632

CAS

21346-66-7

Similarity

N/A

ID: 138653

$$$$ Data

M. F.

C7H4NO5

Suppliers	Catalog Number
Sigma Aldrich	538485 13587 494836 (more...)

Database	Data ID
PubChem	11355877

M. W.

182.11036

CAS

Similarity

N/A

ID: 138654

propylurea; silanone

$$$$ Data

M. F.

C4H12N2O2Si

Suppliers	Catalog Number
Sigma Aldrich	552615

Database	Data ID
PubChem	45052165

M. W.

148.23578

CAS

Similarity

N/A

ID: 138655

1,4-bis(octyloxy)benzene

$$$$ Data

M. F.

C22H38O2

Suppliers	Catalog Number
Sigma Aldrich	554901

Database	Data ID
PubChem	2753490

M. W.

334.53592

CAS

67399-94-4

Similarity

N/A

ID: 138656

(5R,9R,13S,15S,15aS,16S,18aS,18bS)-16-benzyl-5,13-dihydroxy-9,15-dimethyl-14-met...

$$$$ Data

M. F.

C29H37NO5

Suppliers	Catalog Number
Sigma Aldrich	C2743 857777 30380

Database	Data ID
PubChem	44634701

M. W.

479.60778

CAS

14930-96-2

Similarity

N/A

ID: 138657

(2S,3R,4S,5S,6R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-...

$$$$ Data

M. F.

C14H15BrClNO6

Suppliers	Catalog Number
Sigma Aldrich	B4527 859036 16667

Database	Data ID
PubChem	84982

M. W.

408.629

CAS

15548-60-4

Similarity

N/A

ID: 138658

(¹⁵N)amine hydrobromide

$$$$ Data

M. F.

BrN

Suppliers	Catalog Number
Sigma Aldrich	412651

Database	Data ID
PubChem	71310165

M. W.

94.9041089

CAS

39466-31-4

Similarity

N/A

ID: 138659

4,13,22,31-tetraphenoxy-9,18,27,36,37,39,40,41-octaaza-38-aluminadecacyclo[17.17...

$$$$ Data

M. F.

C56H40AlN8O5

Suppliers	Catalog Number
Sigma Aldrich	418986

Database	Data ID
PubChem	71310166

M. W.

931.948938

CAS

128897-67-6

Similarity

N/A

ID: 138660

dilithium(1+) ion tetrachloromanganesediuide

$$$$ Data

M. F.

Cl4Li2Mn

Suppliers	Catalog Number
Sigma Aldrich	718114 422584

Database	Data ID
PubChem	11805976

M. W.

210.632049

CAS

57384-24-4

Similarity

N/A

ID: 138661

$$$$ Data

M. F.

C6H7N2

Suppliers	Catalog Number
Sigma Aldrich	436402 39410 359882

Database	Data ID
PubChem	123098

M. W.

107.13318

CAS

82942-26-5

Similarity

N/A

ID: 138662

(1S,2R)-1,2-diphenyl-2-[(propan-2-yl)amino]ethan-1-ol

$$$$ Data

M. F.

C17H21NO

Suppliers	Catalog Number
Sigma Aldrich	444944

Database	Data ID
PubChem	688271

M. W.

255.35474

CAS

101581-90-2

Similarity

N/A

ID: 138663

potassium

$$$$ Data

M. F.

Suppliers	Catalog Number
Sigma Aldrich	679909 451096 215813 (more...)
Alfa Aesar	42448 14216 14379 (more...)

Database	Data ID
PubChem	5462222

M. W.

39.0983

CAS

7440-09-7

Similarity

N/A

ID: 138664

1-[(4-ethoxy-4-oxobut-2-enoyl)oxy]zincio 4-ethyl but-2-enedioate

$$$$ Data

M. F.

C12H14O8Zn

Suppliers	Catalog Number
Sigma Aldrich	453641

Database	Data ID
PubChem	71310167

M. W.

351.61476

CAS

62008-21-3

Similarity

N/A

ID: 138665

(²H₄)oxirane

$$$$ Data

M. F.

C2H4O

Suppliers	Catalog Number
Sigma Aldrich	457833

Database	Data ID
PubChem	138762

M. W.

44.05256

CAS

6552-57-4

Similarity

N/A

ID: 138666

bis(dioxo-1,3-dioxa-2-lutetacyclopentan-2-yl) oxalate hydrate

$$$$ Data

M. F.

C6H2Lu2O13

Suppliers	Catalog Number
Sigma Aldrich	480916

Database	Data ID
PubChem	71310168

M. W.

632.00588

CAS

117247-81-1

Similarity

N/A

ID: 138667

2-(²H₃)methyl-2-nitro(²H₆)propane

$$$$ Data

M. F.

C4H9NO2

Suppliers	Catalog Number
Sigma Aldrich	491411

Database	Data ID
PubChem	12336465

M. W.

103.11976

CAS

52168-52-2

Similarity

N/A

ID: 138668

5-methoxy-2-methyl-1,3-benzoselenazole

$$$$ Data

M. F.

C9H9NOSe

Suppliers	Catalog Number
Sigma Aldrich	M15206
Alfa Aesar	B22411

Database	Data ID
PubChem	76274

M. W.

226.13386

CAS

2946-17-0

Similarity

N/A

ID: 138669

tribromoneodymium hydrate

$$$$ Data

M. F.

Br3H2NdO

Suppliers	Catalog Number
Sigma Aldrich	545058

Database	Data ID
PubChem	16217074

M. W.

401.96728

CAS

29843-90-1

Similarity

N/A

ID: 138670

methyl (2R)-2-{[(benzyloxy)carbonyl]amino}-3-(4-hydroxyphenyl)propanoate

$$$$ Data

M. F.

C18H19NO5

Suppliers	Catalog Number
Sigma Aldrich	547034

Database	Data ID
PubChem	11508180

M. W.

329.34716

CAS

124456-04-8

Similarity

N/A

ID: 138671

4-ethylbenzene-1-sulfonohydrazide; silanone

$$$$ Data

M. F.

C8H14N2O3SSi

Suppliers	Catalog Number
Sigma Aldrich	552593

Database	Data ID
PubChem	45052164

M. W.

246.35886

CAS

Similarity

N/A

ID: 138672

3-(diethylamino)-1-(2-hydroxyphenyl)prop-2-en-1-one

$$$$ Data

M. F.

C13H17NO2

Suppliers	Catalog Number
Sigma Aldrich	438898

Database	Data ID
PubChem	688259

M. W.

219.27958

CAS

1776-33-6

Similarity

N/A

ID: 138673

4-[3-(piperidin-4-yl)propyl]piperidine; bis(sulfanylformonitrile)

$$$$ Data

M. F.

C15H28N4S2

Suppliers	Catalog Number
Sigma Aldrich	344850

Database	Data ID
PubChem	116774

M. W.

328.53962

CAS

70644-48-3

Similarity

N/A

ID: 138674

methyl diethylborinate

$$$$ Data

M. F.

C5H13BO

Suppliers	Catalog Number
Sigma Aldrich	328839 347205
Alfa Aesar	L15107
Enamine	EN300-102558

Database	Data ID
PubChem	522516

M. W.

99.96712

CAS

7397-46-8

Similarity

N/A

ID: 138675

[(4R,5R)-5-[hydroxybis(naphthalen-2-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]bi...

$$$$ Data

M. F.

C47H38O4

Suppliers	Catalog Number
Sigma Aldrich	59490 393754

Database	Data ID
PubChem	10919449

M. W.

666.80222

CAS

137365-09-4

Similarity

N/A

ID: 138676

bis(propan-2-yl)amine hydrochloride

$$$$ Data

M. F.

C6H16ClN

Suppliers	Catalog Number
Sigma Aldrich	416460

Database	Data ID
PubChem	11320964

M. W.

137.65094

CAS

819-79-4

Similarity

N/A

ID: 138677

2-phenyl(1-¹³C)acetonitrile

$$$$ Data

M. F.

C8H7N

Suppliers	Catalog Number
Sigma Aldrich	486965

Database	Data ID
PubChem	12214622

M. W.

118.14053484

CAS

83552-81-2

Similarity

N/A

ID: 138678

2-chloro-4-fluoro-1-(¹³C)methylbenzene

$$$$ Data

M. F.

C7H6ClF

Suppliers	Catalog Number
Sigma Aldrich	491381

Database	Data ID
PubChem	16213379

M. W.

145.56659804

CAS

287399-45-5

Similarity

N/A

ID: 138679

bromo(hexan-2-yl)zinc

$$$$ Data

M. F.

C6H13BrZn

Suppliers	Catalog Number
Sigma Aldrich	498742

Database	Data ID
PubChem	5196650

M. W.

230.45142

CAS

312693-13-3

Similarity

N/A

ID: 138680

7,7-bis({2-[bis(2-hydroxyethyl)amino]ethoxy})-3,11-bis(2-hydroxyethyl)-6,8-dioxa...

$$$$ Data

M. F.

C24H56N4O12Zr

Suppliers	Catalog Number
Sigma Aldrich	515833

Database	Data ID
PubChem	113588

M. W.

683.94504

CAS

101033-44-7

Similarity

N/A

ID: 138681

dilithium(1+) ion dioxochromiumbis(olate) hydrate

$$$$ Data

M. F.

CrH2Li2O5

Suppliers	Catalog Number
Sigma Aldrich	401250

Database	Data ID
PubChem	16212570

M. W.

147.89098

CAS

7789-01-7

Similarity

N/A

ID: 138682

bromodimethylprop-2-en-1-ylsilane

$$$$ Data

M. F.

C5H11BrSi

Suppliers	Catalog Number
Sigma Aldrich	456470

Database	Data ID
PubChem	4438616

M. W.

179.13034

CAS

302911-93-9

Similarity

N/A

ID: 138683

3-(chloromethyl)-2,3-dihydro-1,3-benzothiazol-2-one

$$$$ Data

M. F.

C8H6ClNOS

Suppliers	Catalog Number
Sigma Aldrich	460303

Database	Data ID
PubChem	5142887

M. W.

199.65734

CAS

73762-91-1

Similarity

N/A

ID: 138684

diborane

$$$$ Data

M. F.

B2H4

Suppliers	Catalog Number
Sigma Aldrich	463051

Database	Data ID
PubChem	6328200

M. W.

25.65376

CAS

19287-45-7

Similarity

N/A

ID: 138685

(2R,3R,4R)-2-{[(tert-butyldiphenylsilyl)oxy]methyl}-3-{[(3R,4S,5S,6R)-3,4,5-tris...

$$$$ Data

M. F.

C52H64O13Si2

Suppliers	Catalog Number
Sigma Aldrich	472875

Database	Data ID
PubChem	16213145

M. W.

953.22776

CAS

308103-45-9

Similarity

N/A

ID: 138686

(3R,4R)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]oxolan-2-one; nitric acid

$$$$ Data

M. F.

C11H17N3O5

Suppliers	Catalog Number
Sigma Aldrich	145459

Database	Data ID
PubChem	94315

M. W.

271.26978

CAS

5984-94-1

Similarity

N/A

ID: 138687

[4-(benzyloxy)-3-methoxyphenyl]methanol

$$$$ Data

M. F.

C15H16O3

Suppliers	Catalog Number
Sigma Aldrich	189057
Alfa Aesar	H27443
TRC	B286185

Database	Data ID
PubChem	98832

M. W.

244.28574

CAS

33693-48-0

Similarity

N/A

ID: 138688

ethyl 2-bromo(1-¹³C)acetate

$$$$ Data

M. F.

C4H7BrO2

Suppliers	Catalog Number
Sigma Aldrich	293199

Database	Data ID
PubChem	11469294

M. W.

167.99383484

CAS

61203-71-2

Similarity

N/A

ID: 138689

diazooxidane

$$$$ Data

M. F.

N2O

Suppliers	Catalog Number
Sigma Aldrich	295590 00583

Database	Data ID
PubChem	948

M. W.

44.0128

CAS

10024-97-2

Similarity

N/A

ID: 138690

1-(trimethylsilyl)prop-2-en-1-ol

$$$$ Data

M. F.

C6H14OSi

Suppliers	Catalog Number
Sigma Aldrich	310395

Database	Data ID
PubChem	4419323

M. W.

130.26026

CAS

95061-68-0

Similarity

N/A

ID: 138691

chlororuthenium; tris(triphenylphosphane)

$$$$ Data

M. F.

C54H45ClP3Ru

Suppliers	Catalog Number
Sigma Aldrich	335010

Database	Data ID
PubChem	10855030

M. W.

923.379383

CAS

55102-19-7

Similarity

N/A

ID: 138692

methanidylidynezirconiumylium

$$$$ Data

M. F.

CZr

Suppliers	Catalog Number
Sigma Aldrich	336351

Database	Data ID
PubChem	11159298

M. W.

103.2347

CAS

12070-14-3

Similarity

N/A

ID: 138693

(2S)-1-benzoyl-2-tert-butyl-3-methylimidazolidin-4-one

$$$$ Data

M. F.

C15H20N2O2

Suppliers	Catalog Number
Sigma Aldrich	337552

Database	Data ID
PubChem	688128

M. W.

260.3315

CAS

101055-56-5

Similarity

N/A

ID: 138694

4-[4-(octyloxy)phenyl]benzoic acid

$$$$ Data

M. F.

C21H26O3

Suppliers	Catalog Number
Sigma Aldrich	408832
Alfa Aesar	B22216

Database	Data ID
PubChem	2802556

M. W.

326.42934

CAS

59748-18-4

Similarity

N/A

ID: 138695

3-(ethenyloxy)propan-1-amine

$$$$ Data

M. F.

C5H11NO

Suppliers	Catalog Number
Sigma Aldrich	410063

Database	Data ID
PubChem	4386396

M. W.

101.14694

CAS

66415-55-2

Similarity

N/A

ID: 138696

oxo[(oxoyttrio)oxy]yttrium; tris(oxobarium); trioxotungsten

$$$$ Data

M. F.

Ba3O9WY2

Suppliers	Catalog Number
Sigma Aldrich	415170

Database	Data ID
PubChem	71310169

M. W.

917.6273

CAS

37265-86-4

Similarity

N/A

ID: 138697

2-[(2-amino-4-nitrophenyl)amino]ethan-1-ol

$$$$ Data

M. F.

C8H11N3O3

Suppliers	Catalog Number
Sigma Aldrich	418935
Enamine	EN300-20876
Bide Pharmatech	BD21529

Database	Data ID
PubChem	3648504

M. W.

197.19124

CAS

56932-44-6

Similarity

N/A

ID: 138698

tert-butyl N-[(1S)-1-[methoxy(methyl)carbamoyl]-3-methylbutyl]carbamate

$$$$ Data

M. F.

C13H26N2O4

Suppliers	Catalog Number
Sigma Aldrich	423831

Database	Data ID
PubChem	11119284

M. W.

274.35654

CAS

87694-50-6

Similarity

N/A

ID: 138699

(1S,2R)-1,2-diphenyl-2-(phenylamino)ethan-1-ol

$$$$ Data

M. F.

C20H19NO

Suppliers	Catalog Number
Sigma Aldrich	444901

Database	Data ID
PubChem	1236281

M. W.

289.37096

CAS

210571-76-9

Similarity

N/A

ID: 138700

2,3,4,5,6-pentamethylbenzaldehyde

$$$$ Data

M. F.

C12H16O

Suppliers	Catalog Number
Sigma Aldrich	446149 76817

Database	Data ID
PubChem	263712

M. W.

176.25484

CAS

17432-38-1

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