Chembase list of 866358 unique molecular structures

1,2-bis(prop-2-en-1-yl) benzene-1,2-dicarboxylate

$$$$ Data

M. F.

C14H14O4

Suppliers	Catalog Number
Sigma Aldrich	269379 80090 36925
MP Biomedicals	05201643
Alfa Aesar	B24648

Database	Data ID
PubChem	8560

M. W.

246.25856

CAS

131-17-9

Similarity

N/A

ID: 106852

prop-2-en-1-yl 2-phenoxyacetate

$$$$ Data

M. F.

C11H12O3

Suppliers	Catalog Number
Sigma Aldrich	W203807
MP Biomedicals	05201645
Bide Pharmatech	BD113130

Database	Data ID
PubChem	24117

M. W.

192.21118

CAS

7493-74-5

Similarity

N/A

ID: 106853

prop-2-en-1-yl non-2-enoate

$$$$ Data

M. F.

C12H20O2

Suppliers	Catalog Number
MP Biomedicals	05201646

Database	Data ID
PubChem	44607764

M. W.

196.286

CAS

204186-56-1

Similarity

N/A

ID: 106854

2,3-dihydroxybutanedioic acid; hydrazine

$$$$ Data

M. F.

C4H10N2O6

Suppliers	Catalog Number
MP Biomedicals	05201649

Database	Data ID
PubChem	23443529

M. W.

182.132

CAS

634-62-8

Similarity

N/A

ID: 106855

3-(prop-2-en-1-yloxy)prop-2-ynoic acid

$$$$ Data

M. F.

C6H6O3

Suppliers	Catalog Number
MP Biomedicals	05201651

Database	Data ID
PubChem	25021219

M. W.

126.11004

CAS

Similarity

N/A

ID: 106856

oxo[(oxoholmio)oxy]holmium

$$$$ Data

M. F.

Ho2O3

Suppliers	Catalog Number
Sigma Aldrich	H9750 641863 637327 (more...)
MP Biomedicals	05201652
Alfa Aesar	10910 11281 11280 (more...)

Database	Data ID
Wikipedia	Holmium(III)_oxide
PubChem	4232365

M. W.

377.85884

CAS

12055-62-8

Similarity

N/A

ID: 106857

2-acetamido-4-nitrobenzoic acid

$$$$ Data

M. F.

C9H8N2O5

Suppliers	Catalog Number
MP Biomedicals	05201660

Database	Data ID
PubChem	70373

M. W.

224.17022

CAS

951-97-3

Similarity

N/A

ID: 106858

1,3-diheptyl propanedioate

$$$$ Data

M. F.

C17H32O4

Suppliers	Catalog Number
MP Biomedicals	05201662

Database	Data ID
PubChem	3505781

M. W.

300.43358

CAS

1117-18-6

Similarity

N/A

ID: 106859

1-(heptylsulfanyl)heptane

$$$$ Data

M. F.

C14H30S

Suppliers	Catalog Number
MP Biomedicals	05201663

Database	Data ID
PubChem	69422

M. W.

230.453

CAS

629-65-2

Similarity

N/A

ID: 106860

1,1-disulfanylbutane-2,3-dione

$$$$ Data

M. F.

C4H6O2S2

Suppliers	Catalog Number
MP Biomedicals	05201664

Database	Data ID
PubChem	25021498

M. W.

150.21924

CAS

592-22-3

Similarity

N/A

ID: 106861

1,1,1-trichloro-2,2-difluoropropane

$$$$ Data

M. F.

C3H3Cl3F2

Suppliers	Catalog Number
MP Biomedicals	05201669

Database	Data ID
PubChem	14876272

M. W.

183.4117264

CAS

1112-05-6

Similarity

N/A

ID: 106862

1-ethynylcycloheptan-1-ol

$$$$ Data

M. F.

C9H14O

Suppliers	Catalog Number
MP Biomedicals	05201672

Database	Data ID
PubChem	137728

M. W.

138.20686

CAS

2809-78-1

Similarity

N/A

ID: 106863

5,12-dihydrotetracene

$$$$ Data

M. F.

C18H14

Suppliers	Catalog Number
MP Biomedicals	05201675

Database	Data ID
PubChem	96862

M. W.

230.30376

CAS

959-02-4

Similarity

N/A

ID: 106864

1,2-dihydronaphthalene

$$$$ Data More

M. F.

C10H10

Suppliers	Catalog Number
Sigma Aldrich	430986 D105937 45778 (more...)
MP Biomedicals	05201676
Alfa Aesar	L11430

Database	Data ID
Wikipedia	Dialin
PubChem	9938

M. W.

130.1864

CAS

447-53-0

Similarity

N/A

ID: 106865

1-ethynylcyclooctan-1-ol

$$$$ Data

M. F.

C10H16O

Suppliers	Catalog Number
MP Biomedicals	05201680

Database	Data ID
PubChem	123539

M. W.

152.23344

CAS

55373-76-7

Similarity

N/A

ID: 106866

4-[2-(2,4-dihydroxyphenyl)diazen-1-yl]-3-hydroxynaphthalene-1-sulfonic acid

$$$$ Data

M. F.

C16H12N2O6S

Suppliers	Catalog Number
MP Biomedicals	05201682

Database	Data ID
PubChem	6081204

M. W.

360.34128

CAS

Similarity

N/A

ID: 106867

pentatriacontan-18-one

$$$$ Data

M. F.

C35H70O

Suppliers	Catalog Number
MP Biomedicals	05201684
Alfa Aesar	41445

Database	Data ID
PubChem	10440

M. W.

506.9297

CAS

504-53-0

Similarity

N/A

ID: 106868

cyclopropyl(phenyl)methanone

$$$$ Data More

M. F.

C10H10O

Suppliers	Catalog Number
Sigma Aldrich	125512
MP Biomedicals	05201687
Alfa Aesar	L02218

Database	Data ID
PubChem	77029

M. W.

146.1858

CAS

3481-02-5

Similarity

N/A

ID: 106869

ethyl hept-2-ynoate

$$$$ Data

M. F.

C9H14O2

Suppliers	Catalog Number
MP Biomedicals	05201694
Alfa Aesar	L02749

Database	Data ID
PubChem	85647

M. W.

154.20626

CAS

16930-95-3

Similarity

N/A

ID: 106870

2-[4-(carboxymethyl)-2,5-dihydroxyphenyl]acetic acid

$$$$ Data

M. F.

C10H10O6

Suppliers	Catalog Number
Sigma Aldrich	D109207
MP Biomedicals	05201695

Database	Data ID
PubChem	79628

M. W.

226.1828

CAS

5488-16-4

Similarity

N/A

ID: 106871

2,2,5,5-tetramethyl-3-oxa-4-aza-2,5-disilahexane

$$$$ Data

M. F.

C6H19NOSi2

Suppliers	Catalog Number
Sigma Aldrich	235105 15233
MP Biomedicals	05201704

Database	Data ID
PubChem	89815

M. W.

177.39216

CAS

22737-37-7

Similarity

N/A

ID: 106872

ethyl pent-2-ynoate

$$$$ Data

M. F.

C7H10O2

Suppliers	Catalog Number
Sigma Aldrich	632112
MP Biomedicals	05201708
Alfa Aesar	L02703

Database	Data ID
PubChem	99169

M. W.

126.1531

CAS

55314-57-3

Similarity

N/A

ID: 106873

(5-benzoylnaphthalen-1-yl)(phenyl)methanone

$$$$ Data

M. F.

C24H16O2

Suppliers	Catalog Number
MP Biomedicals	05201716

Database	Data ID
PubChem	66525

M. W.

336.38264

CAS

83-80-7

Similarity

N/A

ID: 106874

N'-benzoylbenzohydrazide

$$$$ Data

M. F.

C14H12N2O2

Suppliers	Catalog Number
Sigma Aldrich	D33403
MP Biomedicals	05201717
Alfa Aesar	B25081

Database	Data ID
PubChem	13085

M. W.

240.25728

CAS

787-84-8

Similarity

N/A

ID: 106875

3,4-bis(benzyloxy)benzaldehyde

$$$$ Data More

M. F.

C21H18O3

Suppliers	Catalog Number
Sigma Aldrich	D36003 33800
MP Biomedicals	05201731
TRC	D417980

Database	Data ID
PubChem	79526

M. W.

318.36582

CAS

5447-02-9

Similarity

N/A

ID: 106876

2,6-bis(phenylmethylidene)cyclohexan-1-one

$$$$ Data

M. F.

C20H18O

Suppliers	Catalog Number
MP Biomedicals	05201732
InterBioScreen	BB_SC-0125

Database	Data ID
PubChem	1550328

M. W.

274.35632

CAS

897-78-9

Similarity

N/A

ID: 106877

benzenesulfonamide

$$$$ Data More

M. F.

C6H7NO2S

Suppliers	Catalog Number
Sigma Aldrich	108146 12589
MP Biomedicals	05201735
Alfa Aesar	A10891

Database	Data ID
PubChem	7370

M. W.

157.19028

CAS

98-10-2

Similarity

N/A

ID: 106878

4-ethylbenzene-1-sulfonic acid

$$$$ Data

M. F.

C8H10O3S

Suppliers	Catalog Number
Sigma Aldrich	245208
MP Biomedicals	05201738

Database	Data ID
PubChem	7402

M. W.

186.2282

CAS

98-69-1

Similarity

N/A

ID: 106879

N-(phenylmethylidene)aniline

$$$$ Data More

M. F.

C13H11N

Suppliers	Catalog Number
Sigma Aldrich	272795
MP Biomedicals	05201743
Alfa Aesar	A14746

Database	Data ID
PubChem	10858

M. W.

181.23314

CAS

538-51-2

Similarity

N/A

ID: 106880

2-[(6-bromonaphthalen-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

$$$$ Data

M. F.

C16H17BrO6

Suppliers	Catalog Number
MP Biomedicals	05201749

Database	Data ID
PubChem	119836

M. W.

385.20658

CAS

15548-61-5

Similarity

N/A

ID: 106881

1-bromo-4-(methylamino)-9,10-dihydroanthracene-9,10-dione

$$$$ Data

M. F.

C15H10BrNO2

Suppliers	Catalog Number
MP Biomedicals	05201751
Enamine	EN300-02750

Database	Data ID
PubChem	31418

M. W.

316.1494

CAS

128-93-8

Similarity

N/A

ID: 106882

3-bromopentane

$$$$ Data More

M. F.

C5H11Br

Suppliers	Catalog Number
Sigma Aldrich	267848 17950
MP Biomedicals	05201752
Alfa Aesar	L13576

Database	Data ID
PubChem	15738

M. W.

151.04484

CAS

1809-10-5

Similarity

N/A

ID: 106883

2,2,7,7-tetramethyl-3,6-dithia-2,7-disilaoctane

$$$$ Data

M. F.

C8H22S2Si2

Suppliers	Catalog Number
Sigma Aldrich	02380
MP Biomedicals	05201756

Database	Data ID
PubChem	101207

M. W.

238.56128

CAS

51048-29-4

Similarity

N/A

ID: 106884

propan-2-yl 3-phenylprop-2-enoate

$$$$ Data More

M. F.

C12H14O2

Suppliers	Catalog Number
Sigma Aldrich	W293903 537136
MP Biomedicals	05201757
Alfa Aesar	L07824

Database	Data ID
PubChem	5273464

M. W.

190.23836

CAS

7780-06-5

Similarity

N/A

ID: 106885

3-(propan-2-yl)pentanedioic acid

$$$$ Data

M. F.

C8H14O4

Suppliers	Catalog Number
MP Biomedicals	05201758

Database	Data ID
PubChem	77824

M. W.

174.19436

CAS

4165-99-5

Similarity

N/A

ID: 106886

1-(but-3-en-1-yl)pyrrolidine

$$$$ Data

M. F.

C8H15N

Suppliers	Catalog Number
MP Biomedicals	05201775

Database	Data ID
PubChem	250707

M. W.

125.2114

CAS

Similarity

N/A

ID: 106887

methyl hex-2-ynoate

$$$$ Data

M. F.

C7H10O2

Suppliers	Catalog Number
Sigma Aldrich	649090 652989
MP Biomedicals	05201777
Alfa Aesar	B23065

Database	Data ID
PubChem	87860

M. W.

126.1531

CAS

18937-79-6

Similarity

N/A

ID: 106888

2-bromoheptane

$$$$ Data

M. F.

C7H15Br

Suppliers	Catalog Number
Sigma Aldrich	292389
MP Biomedicals	05201778

Database	Data ID
PubChem	16090

M. W.

179.098

CAS

1974-04-5

Similarity

N/A

ID: 106889

(bromomethyl)(chloro)dimethylsilane

$$$$ Data

M. F.

C3H8BrClSi

Suppliers	Catalog Number
Sigma Aldrich	254460 17615
MP Biomedicals	05201781

Database	Data ID
PubChem	85476

M. W.

187.53812

CAS

16532-02-8

Similarity

N/A

ID: 106890

calcium bis(4-oxopentanoate)

$$$$ Data

M. F.

C10H14CaO6

Suppliers	Catalog Number
MP Biomedicals	05201785

Database	Data ID
PubChem	11578

M. W.

270.29256

CAS

123-76-2

Similarity

N/A

ID: 106891

3-methylbutyl octanoate

$$$$ Data

M. F.

C13H26O2

Suppliers	Catalog Number
Sigma Aldrich	W208000 W208019
MP Biomedicals	05201786

Database	Data ID
PubChem	16255

M. W.

214.34434

CAS

2035-99-6

Similarity

N/A

ID: 106892

4-methylphenyl octanoate

$$$$ Data

M. F.

C15H22O2

Suppliers	Catalog Number
MP Biomedicals	05201787

Database	Data ID
PubChem	43046

M. W.

234.33398

CAS

59558-23-5

Similarity

N/A

ID: 106893

2-(butane-2-sulfonyl)butane

$$$$ Data

M. F.

C8H18O2S

Suppliers	Catalog Number
MP Biomedicals	05201788

Database	Data ID
PubChem	14910019

M. W.

178.29232

CAS

Similarity

N/A

ID: 106894

calcium 2-oxopropanedioate

$$$$ Data

M. F.

C3CaO5

Suppliers	Catalog Number
MP Biomedicals	05201792

Database	Data ID
PubChem	20055227

M. W.

156.1071

CAS

21085-60-9

Similarity

N/A

ID: 106895

calcium dibromate

$$$$ Data

M. F.

Br2CaO6

Suppliers	Catalog Number
MP Biomedicals	05201793
Alfa Aesar	18124

Database	Data ID
Wikipedia	Calcium_bromate
PubChem	61478

M. W.

295.8824

CAS

10102-75-7

Similarity

N/A

ID: 106896

sulfanylidenecalcium

$$$$ Data

M. F.

CaS

Suppliers	Catalog Number
Sigma Aldrich	409553
MP Biomedicals	05201794

Database	Data ID
Wikipedia	Calcium_sulfide
PubChem	30182

M. W.

72.143

CAS

20548-54-3

Similarity

N/A

ID: 106897

calcium selenite

$$$$ Data

M. F.

CaO3Se

Suppliers	Catalog Number
MP Biomedicals	05201797

Database	Data ID
PubChem	159696

M. W.

167.0362

CAS

13780-18-2

Similarity

N/A

ID: 106898

4-chlorobutanoic acid

$$$$ Data

M. F.

C4H7ClO2

Suppliers	Catalog Number
Sigma Aldrich	C29835 24011
MP Biomedicals	05201799

Database	Data ID
PubChem	12300

M. W.

122.55018

CAS

627-00-9

Similarity

N/A

ID: 106899

2,2-dimethylpropan-1-ol

$$$$ Data More

M. F.

C5H12O

Suppliers	Catalog Number
Sigma Aldrich	N7206 41520
MP Biomedicals	05201802
Alfa Aesar	A14390

Database	Data ID
Wikipedia	Neopentyl_alcohol
PubChem	6404

M. W.

88.14818

CAS

75-84-3

Similarity

N/A

ID: 106900

4-tert-butyl-2-methylphenol

$$$$ Data

M. F.

C11H16O

Suppliers	Catalog Number
Sigma Aldrich	20330
MP Biomedicals	05201807

Database	Data ID
PubChem	7379

M. W.

164.24414

CAS

98-27-1

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